
                                 *****************
                                 * 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 = final046.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  10.1  9.76  11.63  #1
| 28>   H  9.6  10.17  10.74  #2
| 29>   H  9.55  9.2  12.38  #3
| 30>   C  10.89  10.83  12.24  #4
| 31>   H  10.24  11.39  12.94  #5
| 32>   H  11.73  10.48  12.85  #6
| 33>   C  11.45  11.69  11.13  #7
| 34>   H  11.57  11.08  10.25  #8
| 35>   H  12.35  12.25  11.54  #9
| 36>   C  10.34  12.77  10.64  #10
| 37>   H  10.01  13.37  11.51  #11
| 38>   H  9.49  12.29  10.21  #12
| 39>   O  10.89  13.7  9.69  #13
| 40>   H  11.29  13.22  8.9  #14
| 41>   O  11.07  8.76  11.26  #15
| 42>   H  10.7  8.15  10.59  #16
| 43>   O  9.71  7.63  14.49  #17
| 44>   H  9.42  8.3  15.15  #18
| 45>   H  10.67  7.56  14.67  #19
| 46>   O  13.84  8.45  10.11  #20
| 47>   H  13.04  8.67  10.52  #21
| 48>   H  13.92  7.46  10.15  #22
| 49>   O  14.85  13.43  13.29  #23
| 50>   H  14.26  14.04  12.78  #24
| 51>   H  15.16  13.84  14.06  #25
| 52>   O  7.21  12.84  9.17  #26
| 53>   H  6.55  13.05  8.44  #27
| 54>   H  8.03  13.17  8.72  #28
| 55>   O  9.91  10.85  7.75  #29
| 56>   H  10.2  11.16  6.92  #30
| 57>   H  10.58  10.11  7.99  #31
| 58>   O  15.97  14.94  15.38  #32
| 59>   H  15.53  15.69  15.79  #33
| 60>   H  16.57  15.28  14.71  #34
| 61>   O  12.91  9.83  15.57  #35
| 62>   H  12.9  10.7  15.19  #36
| 63>   H  12.73  9.25  14.82  #37
| 64>   O  13.62  15.14  11.64  #38
| 65>   H  13.8  14.99  10.66  #39
| 66>   H  12.82  15.6  11.63  #40
| 67>   O  11.97  8.86  7.86  #41
| 68>   H  12.77  9.09  8.36  #42
| 69>   H  11.48  8.21  8.36  #43
| 70>   O  12.71  12.55  15.18  #44
| 71>   H  13.16  12.94  14.42  #45
| 72>   H  12  13.1  15.36  #46
| 73>   O  10.2  6.9  9.3  #47
| 74>   H  9.28  6.84  9.15  #48
| 75>   H  10.39  6.11  9.82  #49
| 76>   O  12.31  13.35  7.15  #50
| 77>   H  11.62  13.71  6.6  #51
| 78>   H  12.73  14.03  7.65  #52
| 79>   O  10.11  4.93  13.73  #53
| 80>   H  9.72  5.54  14.36  #54
| 81>   H  10  4.1  14.28  #55
| 82>   O  12.5  7.94  13.71  #56
| 83>   H  12.13  8.37  12.95  #57
| 84>   H  13.32  7.49  13.52  #58
| 85>   O  10.25  11.23  4.93  #59
| 86>   H  11.12  11.66  4.72  #60
| 87>   H  9.63  11.49  4.23  #61
| 88>   O  7.53  10.93  13.12  #62
| 89>   H  7.63  11.79  13.5  #63
| 90>   H  6.93  11.09  12.31  #64
| 91>   O  8.26  15.19  8.22  #65
| 92>   H  8.77  15.22  7.42  #66
| 93>   H  7.4  15.55  7.92  #67
| 94>   O  5.24  12.64  7.06  #68
| 95>   H  4.99  11.72  7.07  #69
| 96>   H  4.42  13.01  7.41  #70
| 97>   O  15.55  11.28  11.52  #71
| 98>   H  14.93  11.87  12.02  #72
| 99>   H  15.19  11.3  10.63  #73
|100>   O  5.84  11.36  10.88  #74
|101>   H  6.36  11.98  10.39  #75
|102>   H  5.01  11.85  11.01  #76
|103>   O  9.58  15.72  13.46  #77
|104>   H  9.09  15.37  12.7  #78
|105>   H  10.34  16.14  13.1  #79
|106>   O  14.37  5.73  10.34  #80
|107>   H  14.66  5.81  11.25  #81
|108>   H  15.15  5.52  9.89  #82
|109>   O  10.53  9.26  17  #83
|110>   H  9.9  10  16.82  #84
|111>   H  11.25  9.46  16.39  #85
|112>   O  14.95  10.34  8.71  #86
|113>   H  15.89  10.45  8.65  #87
|114>   H  14.85  9.42  9.1  #88
|115>   O  8.1  15.64  10.96  #89
|116>   H  8.01  15.26  10.04  #90
|117>   H  7.93  16.63  11  #91
|118>   O  10.98  16.25  10.17  #92
|119>   H  10.86  15.3  10.07  #93
|120>   H  10.2  16.58  10.58  #94
|121>   O  7.68  7  12.29  #95
|122>   H  7.29  6.09  12.45  #96
|123>   H  8.37  7.23  12.9  #97
|124>   O  7.41  9.8  8.09  #98
|125>   H  6.88  10.45  8.55  #99
|126>   H  8.3  10.1  7.84  #100
|127>   O  10.59  8.39  5.03  #101
|128>   H  11.23  8.36  5.74  #102
|129>   H  10.31  9.36  5.13  #103
|130>   Q  0.6645  6.92$  13.92$  13.34$
|131>   Q  0.6645  8.01$  14.37$  14.38$
|132>   Q  -1.3290  7.47$  13.82$  14.01$
|133>   Q  0.6645  7.48$  21.16$  9.19$
|134>   Q  0.6645  8.38$  20$  9.17$
|135>   Q  -1.3290  7.65$  20.36$  9.21$
|136>   Q  0.6645  5.1$  6.87$  16.36$
|137>   Q  0.6645  4.59$  5.59$  16.91$
|138>   Q  -1.3290  5.04$  6.04$  16.38$
|139>   Q  0.6645  4.88$  8.74$  17.89$
|140>   Q  0.6645  5.14$  9.13$  16.5$
|141>   Q  -1.3290  4.67$  8.79$  17.08$
|142>   Q  0.6645  18.01$  9.33$  12.12$
|143>   Q  0.6645  19.16$  8.71$  11.47$
|144>   Q  -1.3290  18.71$  9.37$  11.72$
|145>   Q  0.6645  0.56$  13.09$  10.23$
|146>   Q  0.6645  1.89$  13.55$  10.63$
|147>   Q  -1.3290  1.25$  13.5$  10.1$
|148>   Q  0.6645  17.81$  10.89$  18.05$
|149>   Q  0.6645  16.21$  10.52$  18.19$
|150>   Q  -1.3290  17.01$  10.6$  17.81$
|151>   Q  0.6645  16.99$  5.64$  8.32$
|152>   Q  0.6645  16.13$  4.41$  7.68$
|153>   Q  -1.3290  16.54$  4.89$  8.29$
|154>   Q  0.6645  12.16$  8.38$  1.78$
|155>   Q  0.6645  11.64$  8.13$  3.27$
|156>   Q  -1.3290  11.91$  7.92$  2.46$
|157>   Q  0.6645  7.3$  2.46$  10.06$
|158>   Q  0.6645  8.48$  3.37$  10.65$
|159>   Q  -1.3290  8.05$  2.66$  10.44$
|160>   Q  0.6645  9.84$  18.9$  14.97$
|161>   Q  0.6645  9.34$  18.5$  16.37$
|162>   Q  -1.3290  9.8$  18.42$  15.66$
|163>   Q  0.6645  15.91$  9.78$  12.31$
|164>   Q  0.6645  16.36$  9.44$  13.7$
|165>   Q  -1.3290  16.38$  9.35$  12.87$
|166>   Q  0.6645  10.45$  -0.33$  6.79$
|167>   Q  0.6645  9.84$  0.88$  6.03$
|168>   Q  -1.3290  10.03$  0.43$  6.71$
|169>   Q  0.6645  18.86$  16.59$  7.2$
|170>   Q  0.6645  19.54$  16.68$  8.53$
|171>   Q  -1.3290  18.99$  16.92$  7.95$
|172>   Q  0.6645  21.12$  13.2$  15.2$
|173>   Q  0.6645  19.71$  12.62$  15.43$
|174>   Q  -1.3290  20.5$  12.57$  15.15$
|175>   Q  0.6645  2.9$  10.77$  5.8$
|176>   Q  0.6645  2.09$  11.89$  5.42$
|177>   Q  -1.3290  2.43$  11.16$  5.3$
|178>   Q  0.6645  10.1$  15.91$  2.1$
|179>   Q  0.6645  10.91$  16.59$  3.26$
|180>   Q  -1.3290  10.5$  15.96$  2.88$
|181>   Q  0.6645  18.99$  7.06$  4.69$
|182>   Q  0.6645  18.29$  7.24$  6.07$
|183>   Q  -1.3290  18.39$  7.32$  5.22$
|184>   Q  0.6645  2.62$  17.2$  8.54$
|185>   Q  0.6645  3.83$  16.96$  9.43$
|186>   Q  -1.3290  3.44$  17$  8.7$
|187>   Q  0.6645  11.37$  6.53$  18.68$
|188>   Q  0.6645  12.42$  5.33$  18.98$
|189>   Q  -1.3290  11.86$  5.79$  18.5$
|190>   Q  0.6645  4.2$  16.33$  5.89$
|191>   Q  0.6645  3.52$  15.74$  4.73$
|192>   Q  -1.3290  3.54$  16.12$  5.45$
|193>   Q  0.6645  0.96$  9.98$  10.66$
|194>   Q  0.6645  -0.04$  9.55$  9.61$
|195>   Q  -1.3290  0.21$  10.03$  10.23$
|196>   Q  0.6645  12.32$  4.29$  15.21$
|197>   Q  0.6645  12.25$  4.82$  16.75$
|198>   Q  -1.3290  12.46$  4.27$  16.09$
|199>   Q  0.6645  1.47$  8.86$  16.73$
|200>   Q  0.6645  2.67$  8.47$  17.48$
|201>   Q  -1.3290  1.84$  8.56$  17.39$
|202>   Q  0.6645  6.79$  2.3$  6.45$
|203>   Q  0.6645  7.9$  1.28$  6.2$
|204>   Q  -1.3290  7.2$  1.69$  6.05$
|205>   Q  0.6645  10.13$  4.76$  11.81$
|206>   Q  0.6645  11.1$  4.17$  10.89$
|207>   Q  -1.3290  10.43$  4.57$  11.05$
|208>   Q  0.6645  13.3$  10.66$  4.82$
|209>   Q  0.6645  13.47$  9.86$  3.6$
|210>   Q  -1.3290  13.02$  10.27$  4.14$
|211>   Q  0.6645  18.38$  19.32$  11.6$
|212>   Q  0.6645  18.58$  19.03$  10.16$
|213>   Q  -1.3290  18.41$  18.83$  10.94$
|214>   Q  0.6645  16.46$  3.06$  11.02$
|215>   Q  0.6645  16.91$  3.76$  9.74$
|216>   Q  -1.3290  17.02$  3.34$  10.45$
|217>   Q  0.6645  16.36$  17.53$  11.39$
|218>   Q  0.6645  15.41$  16.31$  11.51$
|219>   Q  -1.3290  16.14$  16.7$  11.42$
|220>   Q  0.6645  6.47$  1.41$  14.15$
|221>   Q  0.6645  5.92$  0.2$  15.01$
|222>   Q  -1.3290  5.94$  0.78$  14.37$
|223>   Q  0.6645  11.16$  16.52$  18.42$
|224>   Q  0.6645  11.15$  17.24$  19.78$
|225>   Q  -1.3290  10.79$  16.76$  19.16$
|226>   Q  0.6645  9.25$  20.34$  13.2$
|227>   Q  0.6645  10.02$  21.38$  13.92$
|228>   Q  -1.3290  9.66$  20.66$  13.88$
|229>   Q  0.6645  14.08$  19.61$  6.07$
|230>   Q  0.6645  15.53$  19.34$  5.8$
|231>   Q  -1.3290  14.76$  19.48$  5.6$
|232>   Q  0.6645  12.13$  20.32$  7.59$
|233>   Q  0.6645  11.76$  19.72$  6.29$
|234>   Q  -1.3290  11.99$  20.36$  6.8$
|235>   Q  0.6645  8.51$  1.53$  17.6$
|236>   Q  0.6645  8.41$  2.86$  16.72$
|237>   Q  -1.3290  8.78$  2.25$  17.23$
|238>   Q  0.6645  17.27$  17.42$  8.5$
|239>   Q  0.6645  16.32$  16.55$  9.34$
|240>   Q  -1.3290  16.52$  17.13$  8.76$
|241>   Q  0.6645  5.29$  15.68$  12.25$
|242>   Q  0.6645  6.6$  15.19$  11.68$
|243>   Q  -1.3290  5.89$  15.11$  12.11$
|244>   Q  0.6645  12.26$  2.7$  2.58$
|245>   Q  0.6645  11.79$  3.92$  3.26$
|246>   Q  -1.3290  11.69$  3.15$  2.94$
|247>   Q  0.6645  12.9$  20.13$  14.27$
|248>   Q  0.6645  13.6$  19.46$  13.13$
|249>   Q  -1.3290  13.47$  19.65$  13.92$
|250>   Q  0.6645  3.71$  4.25$  5.63$
|251>   Q  0.6645  3.15$  4.84$  6.99$
|252>   Q  -1.3290  3.11$  4.4$  6.25$
|253>   Q  0.6645  3.83$  17.91$  11.6$
|254>   Q  0.6645  3.34$  16.5$  11.57$
|255>   Q  -1.3290  3.85$  17.12$  11.33$
|256>   Q  0.6645  1.61$  15.28$  13.02$
|257>   Q  0.6645  1.53$  16.77$  13.19$
|258>   Q  -1.3290  1.92$  16.06$  12.99$
|259>   Q  0.6645  7.34$  21.09$  16.54$
|260>   Q  0.6645  7.66$  21.12$  15.02$
|261>   Q  -1.3290  7.24$  20.9$  15.73$
|262>   Q  0.6645  9.93$  14.71$  5.1$
|263>   Q  0.6645  9.31$  13.48$  5.82$
|264>   Q  -1.3290  9.74$  14.19$  5.76$
|265>   Q  0.6645  10.5$  13.97$  17.77$
|266>   Q  0.6645  11.02$  14.73$  16.52$
|267>   Q  -1.3290  10.7$  14.08$  16.96$
|268>   Q  0.6645  6.14$  4.21$  19.34$
|269>   Q  0.6645  7.47$  4.76$  19.77$
|270>   Q  -1.3290  6.68$  4.69$  19.79$
|271>   Q  0.6645  10.39$  18.44$  8.8$
|272>   Q  0.6645  9.79$  17.12$  8.76$
|273>   Q  -1.3290  9.77$  17.95$  8.66$
|274>   Q  0.6645  6.26$  13.48$  5.54$
|275>   Q  0.6645  5.47$  13.75$  4.15$
|276>   Q  -1.3290  6.14$  13.71$  4.71$
|277>   Q  0.6645  17.28$  2.92$  5.85$
|278>   Q  0.6645  15.78$  3.31$  5.4$
|279>   Q  -1.3290  16.44$  3.11$  5.94$
|280>   Q  0.6645  8.9$  15.93$  0.14$
|281>   Q  0.6645  8.9$  17.26$  0.85$
|282>   Q  -1.3290  9.17$  16.5$  0.68$
|283>   Q  0.6645  5.15$  5.03$  8.01$
|284>   Q  0.6645  4.31$  5.07$  9.34$
|285>   Q  -1.3290  4.62$  5.33$  8.59$
|286>   Q  0.6645  5.3$  9.33$  11.89$
|287>   Q  0.6645  6.14$  8.37$  12.62$
|288>   Q  -1.3290  5.52$  8.85$  12.5$
|289>   Q  0.6645  3.51$  13.31$  15.8$
|290>   Q  0.6645  2.46$  12.59$  16.34$
|291>   Q  -1.3290  2.89$  12.83$  15.71$
|292>   Q  0.6645  14.92$  12.69$  2.84$
|293>   Q  0.6645  15.08$  11.99$  4.36$
|294>   Q  -1.3290  14.87$  12.59$  3.71$
|295>   Q  0.6645  14$  0.97$  14.73$
|296>   Q  0.6645  13.33$  1.02$  13.39$
|297>   Q  -1.3290  13.32$  1$  14.23$
|298>   Q  0.6645  7.62$  8.67$  3.01$
|299>   Q  0.6645  9.03$  8.39$  3.6$
|300>   Q  -1.3290  8.23$  8.17$  3.35$
|301>   Q  0.6645  13.84$  13.22$  0.31$
|302>   Q  0.6645  15.13$  12.21$  0.31$
|303>   Q  -1.3290  14.5$  12.71$  0.63$
|304>   Q  0.6645  12.24$  5.09$  13.2$
|305>   Q  0.6645  13.72$  5.32$  13.64$
|306>   Q  -1.3290  13.06$  4.89$  13.31$
|307>   Q  0.6645  14.67$  3.17$  13.04$
|308>   Q  0.6645  16.02$  3.45$  13.59$
|309>   Q  -1.3290  15.49$  3.1$  13.06$
|310>   Q  0.6645  7.62$  12.89$  0.09$
|311>   Q  0.6645  7.3$  13.82$  1.25$
|312>   Q  -1.3290  7.11$  13.4$  0.54$
|313>   Q  0.6645  19.95$  10.12$  12.83$
|314>   Q  0.6645  20.41$  10.98$  14$
|315>   Q  -1.3290  20.37$  10.29$  13.51$
|316>   Q  0.6645  7.53$  13.23$  19.63$
|317>   Q  0.6645  7.36$  14.2$  18.66$
|318>   Q  -1.3290  7.14$  13.54$  19.04$
|319>   Q  0.6645  12.69$  15.39$  21.12$
|320>   Q  0.6645  11.92$  14.32$  22.08$
|321>   Q  -1.3290  12.52$  14.63$  21.53$
|322>   Q  0.6645  10.02$  1.92$  15.61$
|323>   Q  0.6645  11.2$  1.77$  14.78$
|324>   Q  -1.3290  10.37$  1.82$  14.88$
|325>   Q  0.6645  7.01$  11.05$  15.96$
|326>   Q  0.6645  6.54$  10.47$  14.52$
|327>   Q  -1.3290  6.5$  10.65$  15.39$
|328>   Q  0.6645  8.31$  4.17$  3.76$
|329>   Q  0.6645  7.8$  2.84$  3.41$
|330>   Q  -1.3290  7.83$  3.67$  3.33$
|331>   Q  0.6645  18.58$  4.31$  11.48$
|332>   Q  0.6645  18.9$  4.97$  12.85$
|333>   Q  -1.3290  19.06$  4.71$  12.05$
|334>   Q  0.6645  17.8$  6.53$  14.81$
|335>   Q  0.6645  17.44$  4.95$  14.9$
|336>   Q  -1.3290  17.48$  5.75$  14.56$
|337>   Q  0.6645  14.06$  12.93$  18.12$
|338>   Q  0.6645  12.77$  12.58$  17.5$
|339>   Q  -1.3290  13.31$  12.51$  18.09$
|340>   Q  0.6645  11.69$  1.54$  7.6$
|341>   Q  0.6645  12.09$  2.95$  7.22$
|342>   Q  -1.3290  12.21$  2.16$  7.54$
|343>   Q  0.6645  4.71$  11.52$  2.63$
|344>   Q  0.6645  3.99$  11.52$  3.93$
|345>   Q  -1.3290  4.28$  11.88$  3.24$
|346>   Q  0.6645  12.63$  2.53$  19.15$
|347>   Q  0.6645  12.31$  2.72$  17.61$
|348>   Q  -1.3290  12.22$  2.43$  18.43$
|349>   Q  0.6645  6.05$  18.58$  3.79$
|350>   Q  0.6645  6.07$  17.12$  3.5$
|351>   Q  -1.3290  5.68$  17.87$  3.54$
|352>   Q  0.6645  18.08$  6.99$  18.05$
|353>   Q  0.6645  17.04$  8.07$  17.5$
|354>   Q  -1.3290  17.38$  7.48$  18.06$
|355>   Q  0.6645  18.77$  13.9$  12.41$
|356>   Q  0.6645  20.1$  13.62$  13.16$
|357>   Q  -1.3290  19.52$  14.12$  12.83$
|358>   Q  0.6645  15.63$  0.87$  12.42$
|359>   Q  0.6645  15.4$  -0.62$  12.28$
|360>   Q  -1.3290  15.82$  0.09$  12.3$
|361>   Q  0.6645  7.06$  18.72$  12.31$
|362>   Q  0.6645  7.29$  18.69$  10.69$
|363>   Q  -1.3290  7.39$  18.46$  11.52$
|364>   Q  0.6645  3.66$  9.33$  2.88$
|365>   Q  0.6645  3.67$  9.26$  4.49$
|366>   Q  -1.3290  3.98$  9.15$  3.69$
|367>   Q  0.6645  5.5$  18.04$  14.74$
|368>   Q  0.6645  6.47$  19.3$  14.7$
|369>   Q  -1.3290  6.03$  18.61$  14.42$
|370>   Q  0.6645  15.35$  12.33$  6.98$
|371>   Q  0.6645  15.91$  13.64$  6.47$
|372>   Q  -1.3290  15.83$  12.99$  7$
|373>   Q  0.6645  3.88$  5.97$  19.14$
|374>   Q  0.6645  5.35$  6.34$  19.27$
|375>   Q  -1.3290  4.53$  6.49$  19.16$
|376>   Q  0.6645  13.04$  4.23$  10.18$
|377>   Q  0.6645  12.54$  3.02$  9.44$
|378>   Q  -1.3290  12.68$  3.48$  10.11$
|379>   Q  0.6645  8.55$  16.54$  14.77$
|380>   Q  0.6645  7.14$  17.07$  14.82$
|381>   Q  -1.3290  7.75$  16.51$  15.04$
|382>   Q  0.6645  7.41$  8.64$  20.49$
|383>   Q  0.6645  7.47$  7.49$  21.58$
|384>   Q  -1.3290  7.77$  8.14$  21.06$
|385>   Q  0.6645  0.84$  6.57$  12.96$
|386>   Q  0.6645  0.78$  7.97$  13.78$
|387>   Q  -1.3290  0.8$  7.43$  13.08$
|388>   Q  0.6645  8.4$  15.95$  3.32$
|389>   Q  0.6645  7.27$  15.17$  4.2$
|390>   Q  -1.3290  7.72$  15.86$  3.82$
|391>   Q  0.6645  18.64$  13.77$  17.03$
|392>   Q  0.6645  17.41$  13.94$  16$
|393>   Q  -1.3290  18.12$  13.59$  16.33$
|394>   Q  0.6645  2.95$  14.76$  7.6$
|395>   Q  0.6645  2.23$  13.71$  8.44$
|396>   Q  -1.3290  2.6$  14.03$  7.73$
|397>   Q  0.6645  11.06$  16.92$  16.13$
|398>   Q  0.6645  12.5$  16.54$  16.37$
|399>   Q  -1.3290  11.67$  16.47$  16.43$
|400>   Q  0.6645  6.01$  17.07$  6.8$
|401>   Q  0.6645  6.96$  16.34$  5.91$
|402>   Q  -1.3290  6.38$  16.37$  6.49$
|403>   Q  0.6645  18.9$  7.11$  8.38$
|404>   Q  0.6645  17.81$  8.07$  8.66$
|405>   Q  -1.3290  18.13$  7.43$  8.26$
|406>   Q  0.6645  15.93$  14.13$  8.73$
|407>   Q  0.6645  16.4$  14.45$  10.15$
|408>   Q  -1.3290  15.88$  14.46$  9.5$
|409>   Q  0.6645  12.86$  1.78$  11.4$
|410>   Q  0.6645  13.84$  0.68$  10.95$
|411>   Q  -1.3290  13.34$  1.11$  11.48$
|412>   Q  0.6645  21.34$  11.6$  11.19$
|413>   Q  0.6645  20.58$  12.84$  10.95$
|414>   Q  -1.3290  21.16$  12.39$  11.32$
|415>   Q  0.6645  0.09$  9.82$  14.66$
|416>   Q  0.6645  1.66$  10.05$  14.72$
|417>   Q  -1.3290  0.91$  9.68$  14.9$
|418>   Q  0.6645  4.08$  9.1$  7.3$
|419>   Q  0.6645  5.05$  9.4$  6.1$
|420>   Q  -1.3290  4.46$  9.57$  6.69$
|421>   Q  0.6645  9.39$  1.15$  9.98$
|422>   Q  0.6645  9.82$  0.59$  8.69$
|423>   Q  -1.3290  9.71$  0.57$  9.52$
|424>   Q  0.6645  13.8$  7.8$  20.63$
|425>   Q  0.6645  15.28$  7.36$  20.9$
|426>   Q  -1.3290  14.55$  7.42$  20.42$
|427>   Q  0.6645  5.18$  14.9$  15.58$
|428>   Q  0.6645  6.02$  13.79$  15.75$
|429>   Q  -1.3290  5.36$  14.2$  15.91$
|430>   Q  0.6645  14.25$  15.72$  6.3$
|431>   Q  0.6645  14.7$  16.17$  7.78$
|432>   Q  -1.3290  14.16$  15.97$  7.12$
|433>   Q  0.6645  5.07$  2.57$  9.1$
|434>   Q  0.6645  5.57$  1.55$  8$
|435>   Q  -1.3290  5.63$  2.21$  8.55$
|436>   Q  0.6645  10.9$  10.77$  19.6$
|437>   Q  0.6645  12.27$  11.54$  19.61$
|438>   Q  -1.3290  11.58$  11.15$  19.99$
|439>   Q  0.6645  1.98$  14.28$  4.22$
|440>   Q  0.6645  2.07$  14.15$  5.72$
|441>   Q  -1.3290  1.8$  13.93$  4.96$
|442>   Q  0.6645  7.05$  6.22$  7.99$
|443>   Q  0.6645  6.67$  6.56$  6.59$
|444>   Q  -1.3290  6.93$  6.05$  7.18$
|445>   Q  0.6645  14.83$  17.59$  3.28$
|446>   Q  0.6645  15.36$  18.03$  4.63$
|447>   Q  -1.3290  15.37$  17.58$  3.92$
|448>   Q  0.6645  12.29$  6.26$  3.27$
|449>   Q  0.6645  12.26$  6.06$  4.78$
|450>   Q  -1.3290  12.41$  5.82$  3.97$
|451>   Q  0.6645  6.26$  16.61$  18.4$
|452>   Q  0.6645  5.38$  15.57$  17.85$
|453>   Q  -1.3290  5.55$  16.21$  18.33$
|454>   Q  0.6645  3.55$  2.96$  11.08$
|455>   Q  0.6645  4.79$  3.76$  11$
|456>   Q  -1.3290  4.07$  3.48$  10.73$
|457>   Q  0.6645  13.92$  10.71$  7.09$
|458>   Q  0.6645  13.4$  12.04$  6.42$
|459>   Q  -1.3290  13.86$  11.32$  6.47$
|460>   Q  0.6645  18.34$  17.5$  15.18$
|461>   Q  0.6645  17.95$  17.25$  16.59$
|462>   Q  -1.3290  18.24$  17.72$  15.97$
|463>   Q  0.6645  15.98$  6.24$  13.38$
|464>   Q  0.6645  15.55$  7.51$  12.79$
|465>   Q  -1.3290  15.43$  6.73$  13.04$
|466>   Q  0.6645  19.58$  11.26$  6.6$
|467>   Q  0.6645  20.51$  10.56$  7.6$
|468>   Q  -1.3290  20.01$  11.16$  7.33$
|469>   Q  0.6645  13.38$  17.22$  1.13$
|470>   Q  0.6645  13.31$  18.46$  1.87$
|471>   Q  -1.3290  13.42$  17.65$  1.82$
|472>   Q  0.6645  16.87$  9.81$  3.38$
|473>   Q  0.6645  17.92$  9.17$  4.3$
|474>   Q  -1.3290  17.62$  9.78$  3.78$
|475>   Q  0.6645  9.54$  6.23$  5.14$
|476>   Q  0.6645  8.64$  5.46$  6.23$
|477>   Q  -1.3290  9.36$  5.69$  5.81$
|478>   Q  0.6645  19.15$  16.96$  4.96$
|479>   Q  0.6645  17.79$  16.02$  5$
|480>   Q  -1.3290  18.35$  16.7$  5.19$
|481>   Q  0.6645  5.67$  9.41$  2.69$
|482>   Q  0.6645  5.86$  9.9$  1.16$
|483>   Q  -1.3290  6.09$  9.63$  1.96$
|484>   Q  0.6645  9.48$  18.4$  18.56$
|485>   Q  0.6645  9.18$  19.88$  18.37$
|486>   Q  -1.3290  9.04$  19.04$  18.27$
|487>   Q  0.6645  7.96$  11.41$  2.53$
|488>   Q  0.6645  7.53$  12.04$  3.85$
|489>   Q  -1.3290  8.07$  11.84$  3.25$
|490>   Q  0.6645  17.39$  16.18$  12.96$
|491>   Q  0.6645  18.69$  15.71$  13.54$
|492>   Q  -1.3290  17.93$  16.06$  13.57$
|493>   Q  0.6645  18.93$  16.8$  10.83$
|494>   Q  0.6645  19.39$  15.29$  10.99$
|495>   Q  -1.3290  19.41$  16.09$  10.68$
|496>   Q  0.6645  4.19$  7.39$  8.92$
|497>   Q  0.6645  3.2$  8.26$  9.68$
|498>   Q  -1.3290  3.65$  8.01$  8.98$
|499>   Q  0.6645  16.2$  13.47$  19.23$
|500>   Q  0.6645  16.51$  12.98$  17.81$
|501>   Q  -1.3290  16.03$  13.34$  18.39$
|502>   Q  0.6645  9.07$  12.21$  16.5$
|503>   Q  0.6645  8.32$  11.75$  17.78$
|504>   Q  -1.3290  8.71$  11.67$  17.03$
|505>   Q  0.6645  9.67$  7.62$  20.16$
|506>   Q  0.6645  10.13$  8.22$  18.69$
|507>   Q  -1.3290  10.2$  7.75$  19.44$
|508>   Q  0.6645  9.38$  3.59$  18.82$
|509>   Q  0.6645  10.37$  4.64$  19.22$
|510>   Q  -1.3290  9.63$  4.22$  19.28$
|511>   Q  0.6645  7.08$  8.67$  6.6$
|512>   Q  0.6645  7.38$  8.36$  5.17$
|513>   Q  -1.3290  6.87$  8.45$  5.84$
|514>   Q  0.6645  17.87$  10.2$  9.98$
|515>   Q  0.6645  18.54$  10.84$  8.74$
|516>   Q  -1.3290  17.91$  10.54$  9.19$
|517>   Q  0.6645  10.54$  13.14$  2.01$
|518>   Q  0.6645  11.14$  12.26$  1$
|519>   Q  -1.3290  10.77$  12.96$  1.25$
|520>   Q  0.6645  2.21$  6.71$  8.24$
|521>   Q  0.6645  0.85$  5.97$  8.18$
|522>   Q  -1.3290  1.68$  6.05$  8.29$
|523>   Q  0.6645  3.48$  16.67$  14.79$
|524>   Q  0.6645  3.29$  17.15$  16.22$
|525>   Q  -1.3290  3.74$  17.04$  15.48$
|526>   Q  0.6645  16.22$  10.05$  16.17$
|527>   Q  0.6645  14.77$  9.61$  15.6$
|528>   Q  -1.3290  15.64$  9.62$  15.64$
|529>   Q  0.6645  12.19$  17.57$  9.3$
|530>   Q  0.6645  13.27$  18.71$  8.86$
|531>   Q  -1.3290  12.48$  18.31$  8.89$
|532>   Q  0.6645  4.96$  19.28$  13.22$
|533>   Q  0.6645  3.4$  19.37$  13.01$
|534>   Q  -1.3290  4.22$  19.45$  12.78$
|535>   Q  0.6645  11.7$  8.08$  20.91$
|536>   Q  0.6645  12.14$  9.42$  21.41$
|537>   Q  -1.3290  12.21$  8.59$  21.33$
|538>   Q  0.6645  3.95$  6.91$  13.26$
|539>   Q  0.6645  4.27$  6.21$  14.57$
|540>   Q  -1.3290  4.11$  6.24$  13.76$
|541>   Q  0.6645  15.69$  15.58$  4.5$
|542>   Q  0.6645  15.9$  14.04$  4.17$
|543>   Q  -1.3290  15.99$  14.79$  4.65$
|544>   Q  0.6645  14.82$  0.56$  7.97$
|545>   Q  0.6645  13.65$  1.19$  8.63$
|546>   Q  -1.3290  14.37$  0.78$  8.63$
|547>   Q  0.6645  18.03$  19.78$  6.06$
|548>   Q  0.6645  17.5$  18.39$  6.29$
|549>   Q  -1.3290  17.5$  19.22$  6.4$
|550>   Q  0.6645  6.78$  3.99$  12.65$
|551>   Q  0.6645  5.53$  4.88$  13.02$
|552>   Q  -1.3290  6.16$  4.56$  12.5$
|553>   Q  0.6645  7.34$  20.78$  11.53$
|554>   Q  0.6645  6.7$  21.55$  12.7$
|555>   Q  -1.3290  7.24$  21$  12.34$
|556>   Q  0.6645  15.15$  20.23$  8.58$
|557>   Q  0.6645  15.44$  18.73$  8.9$
|558>   Q  -1.3290  14.94$  19.44$  8.86$
|559>   Q  0.6645  20.03$  14.27$  9.28$
|560>   Q  0.6645  20.11$  12.78$  8.78$
|561>   Q  -1.3290  19.85$  13.44$  9.29$
|562>   Q  0.6645  3.51$  11.19$  14.44$
|563>   Q  0.6645  4.14$  9.9$  14.36$
|564>   Q  -1.3290  3.55$  10.4$  14.18$
|565>   Q  0.6645  12.88$  20.23$  11.05$
|566>   Q  0.6645  14.24$  19.8$  10.54$
|567>   Q  -1.3290  13.67$  20.01$  11.14$
|568>   Q  0.6645  7.36$  7.14$  10.41$
|569>   Q  0.6645  7.19$  8.04$  9.12$
|570>   Q  -1.3290  7.37$  7.34$  9.58$
|571>   Q  0.6645  10.66$  14.99$  19.7$
|572>   Q  0.6645  11.54$  13.78$  19.83$
|573>   Q  -1.3290  10.83$  14.18$  19.62$
|574>   Q  0.6645  4.39$  11.85$  20.39$
|575>   Q  0.6645  5.12$  12.8$  19.31$
|576>   Q  -1.3290  4.49$  12.27$  19.64$
|577>   Q  0.6645  11.82$  14.4$  3.73$
|578>   Q  0.6645  12.87$  13.31$  3.66$
|579>   Q  -1.3290  12.11$  13.6$  3.77$
|580>   Q  0.6645  9.36$  19.37$  11.14$
|581>   Q  0.6645  10.19$  20.74$  10.92$
|582>   Q  -1.3290  10.04$  19.89$  11.07$
|583>   Q  0.6645  14.08$  17.7$  15.03$
|584>   Q  0.6645  14.44$  17.68$  16.52$
|585>   Q  -1.3290  14.1$  17.37$  15.8$
|586>   Q  0.6645  8.57$  18.88$  6.98$
|587>   Q  0.6645  7.69$  19.15$  5.75$
|588>   Q  -1.3290  8.41$  18.99$  6.18$
|589>   Q  0.6645  4.42$  13.68$  11.71$
|590>   Q  0.6645  3.09$  13.05$  12.11$
|591>   Q  -1.3290  3.7$  13.25$  11.57$
|592>   Q  0.6645  14.94$  9.88$  20.91$
|593>   Q  0.6645  16.13$  9.25$  21.66$
|594>   Q  -1.3290  15.42$  9.71$  21.59$
|595>   Q  0.6645  17.12$  12.7$  11.47$
|596>   Q  0.6645  18.24$  13.15$  10.53$
|597>   Q  -1.3290  17.66$  13.27$  11.16$
|598>   Q  0.6645  5.69$  19.5$  5.97$
|599>   Q  0.6645  6.18$  20.8$  5.21$
|600>   Q  -1.3290  6.02$  19.97$  5.31$
|601>   Q  0.6645  11.57$  18.49$  12.41$
|602>   Q  0.6645  12.23$  17.96$  13.75$
|603>   Q  -1.3290  11.86$  17.91$  12.96$
|604>   Q  0.6645  5.04$  9.48$  19.91$
|605>   Q  0.6645  5.75$  10.36$  18.94$
|606>   Q  -1.3290  5.68$  9.75$  19.47$
|607>   Q  0.6645  8.72$  2.15$  13.55$
|608>   Q  0.6645  7.83$  2.32$  12.29$
|609>   Q  -1.3290  8$  2.29$  13.13$
|610>   Q  0.6645  17.85$  12.46$  5.71$
|611>   Q  0.6645  18.17$  11.33$  4.68$
|612>   Q  -1.3290  18.35$  12.04$  5.15$
|613>   Q  0.6645  2.42$  5.15$  13.04$
|614>   Q  0.6645  1.3$  4.59$  12.19$
|615>   Q  -1.3290  1.66$  4.89$  12.89$
|616>   Q  0.6645  10.21$  10.26$  1.01$
|617>   Q  0.6645  8.88$  9.59$  0.5$
|618>   Q  -1.3290  9.35$  10.11$  0.94$
|619>   Q  0.6645  8.35$  5.25$  16.65$
|620>   Q  0.6645  6.96$  5.03$  16.06$
|621>   Q  -1.3290  7.77$  4.88$  16.15$
|622>   Q  0.6645  14.4$  4.01$  15.82$
|623>   Q  0.6645  15.34$  2.92$  15.78$
|624>   Q  -1.3290  15.16$  3.71$  15.77$
|625>   Q  0.6645  12.14$  10.56$  2.28$
|626>   Q  0.6645  12.8$  11.01$  0.98$
|627>   Q  -1.3290  12.18$  10.68$  1.46$
|628>   Q  0.6645  11.85$  5.56$  7.52$
|629>   Q  0.6645  10.81$  5$  6.74$
|630>   Q  -1.3290  11.57$  4.99$  7.03$
|631>   Q  0.6645  15.24$  9.55$  1.9$
|632>   Q  0.6645  15.25$  8.41$  3.02$
|633>   Q  -1.3290  15.23$  9.24$  2.69$
|634>   Q  0.6645  14.41$  9.04$  19.14$
|635>   Q  0.6645  14.11$  10.44$  18.52$
|636>   Q  -1.3290  14.52$  9.89$  18.99$
|637>   Q  0.6645  1.77$  8.52$  11.89$
|638>   Q  0.6645  2.91$  9.49$  12.22$
|639>   Q  -1.3290  2.39$  9.07$  11.72$
|640>   Q  0.6645  20.04$  8.21$  14.49$
|641>   Q  0.6645  20.37$  6.76$  14.96$
|642>   Q  -1.3290  20.09$  7.56$  15.03$
|643>   Q  0.6645  8.99$  16.12$  18$
|644>   Q  0.6645  7.83$  16.19$  17.03$
|645>   Q  -1.3290  8.2$  16.1$  17.79$
|646>   Q  0.6645  1.58$  13.17$  14$
|647>   Q  0.6645  0.64$  12.87$  12.86$
|648>   Q  -1.3290  1.37$  13.15$  13.21$
|649>   Q  0.6645  16.65$  15.68$  18.05$
|650>   Q  0.6645  17.01$  17.04$  18.77$
|651>   Q  -1.3290  16.79$  16.52$  18.11$
|652>   Q  0.6645  15.59$  6.01$  18.02$
|653>   Q  0.6645  15.52$  4.59$  17.45$
|654>   Q  -1.3290  15.38$  5.18$  18.03$
|655>   Q  0.6645  6.1$  19.18$  8.18$
|656>   Q  0.6645  4.82$  18.25$  8.17$
|657>   Q  -1.3290  5.54$  18.66$  7.85$
|658>   Q  0.6645  14.04$  4.65$  4.22$
|659>   Q  0.6645  14.55$  3.46$  3.45$
|660>   Q  -1.3290  14.64$  4.19$  3.91$
|661>   Q  0.6645  15.76$  5.96$  3.68$
|662>   Q  0.6645  16.72$  7.06$  4.1$
|663>   Q  -1.3290  16.24$  6.63$  3.54$
|664>   Q  0.6645  10.39$  18.02$  5.53$
|665>   Q  0.6645  11.83$  17.44$  5.53$
|666>   Q  -1.3290  11.18$  17.92$  5.23$
|667>   Q  0.6645  8.99$  11.52$  21.58$
|668>   Q  0.6645  9.61$  12.48$  20.64$
|669>   Q  -1.3290  8.97$  12.02$  20.93$
|670> *
|671> 
|672>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.100000    9.760000   11.630000
  H      9.600000   10.170000   10.740000
  H      9.550000    9.200000   12.380000
  C     10.890000   10.830000   12.240000
  H     10.240000   11.390000   12.940000
  H     11.730000   10.480000   12.850000
  C     11.450000   11.690000   11.130000
  H     11.570000   11.080000   10.250000
  H     12.350000   12.250000   11.540000
  C     10.340000   12.770000   10.640000
  H     10.010000   13.370000   11.510000
  H      9.490000   12.290000   10.210000
  O     10.890000   13.700000    9.690000
  H     11.290000   13.220000    8.900000
  O     11.070000    8.760000   11.260000
  H     10.700000    8.150000   10.590000
  O      9.710000    7.630000   14.490000
  H      9.420000    8.300000   15.150000
  H     10.670000    7.560000   14.670000
  O     13.840000    8.450000   10.110000
  H     13.040000    8.670000   10.520000
  H     13.920000    7.460000   10.150000
  O     14.850000   13.430000   13.290000
  H     14.260000   14.040000   12.780000
  H     15.160000   13.840000   14.060000
  O      7.210000   12.840000    9.170000
  H      6.550000   13.050000    8.440000
  H      8.030000   13.170000    8.720000
  O      9.910000   10.850000    7.750000
  H     10.200000   11.160000    6.920000
  H     10.580000   10.110000    7.990000
  O     15.970000   14.940000   15.380000
  H     15.530000   15.690000   15.790000
  H     16.570000   15.280000   14.710000
  O     12.910000    9.830000   15.570000
  H     12.900000   10.700000   15.190000
  H     12.730000    9.250000   14.820000
  O     13.620000   15.140000   11.640000
  H     13.800000   14.990000   10.660000
  H     12.820000   15.600000   11.630000
  O     11.970000    8.860000    7.860000
  H     12.770000    9.090000    8.360000
  H     11.480000    8.210000    8.360000
  O     12.710000   12.550000   15.180000
  H     13.160000   12.940000   14.420000
  H     12.000000   13.100000   15.360000
  O     10.200000    6.900000    9.300000
  H      9.280000    6.840000    9.150000
  H     10.390000    6.110000    9.820000
  O     12.310000   13.350000    7.150000
  H     11.620000   13.710000    6.600000
  H     12.730000   14.030000    7.650000
  O     10.110000    4.930000   13.730000
  H      9.720000    5.540000   14.360000
  H     10.000000    4.100000   14.280000
  O     12.500000    7.940000   13.710000
  H     12.130000    8.370000   12.950000
  H     13.320000    7.490000   13.520000
  O     10.250000   11.230000    4.930000
  H     11.120000   11.660000    4.720000
  H      9.630000   11.490000    4.230000
  O      7.530000   10.930000   13.120000
  H      7.630000   11.790000   13.500000
  H      6.930000   11.090000   12.310000
  O      8.260000   15.190000    8.220000
  H      8.770000   15.220000    7.420000
  H      7.400000   15.550000    7.920000
  O      5.240000   12.640000    7.060000
  H      4.990000   11.720000    7.070000
  H      4.420000   13.010000    7.410000
  O     15.550000   11.280000   11.520000
  H     14.930000   11.870000   12.020000
  H     15.190000   11.300000   10.630000
  O      5.840000   11.360000   10.880000
  H      6.360000   11.980000   10.390000
  H      5.010000   11.850000   11.010000
  O      9.580000   15.720000   13.460000
  H      9.090000   15.370000   12.700000
  H     10.340000   16.140000   13.100000
  O     14.370000    5.730000   10.340000
  H     14.660000    5.810000   11.250000
  H     15.150000    5.520000    9.890000
  O     10.530000    9.260000   17.000000
  H      9.900000   10.000000   16.820000
  H     11.250000    9.460000   16.390000
  O     14.950000   10.340000    8.710000
  H     15.890000   10.450000    8.650000
  H     14.850000    9.420000    9.100000
  O      8.100000   15.640000   10.960000
  H      8.010000   15.260000   10.040000
  H      7.930000   16.630000   11.000000
  O     10.980000   16.250000   10.170000
  H     10.860000   15.300000   10.070000
  H     10.200000   16.580000   10.580000
  O      7.680000    7.000000   12.290000
  H      7.290000    6.090000   12.450000
  H      8.370000    7.230000   12.900000
  O      7.410000    9.800000    8.090000
  H      6.880000   10.450000    8.550000
  H      8.300000   10.100000    7.840000
  O     10.590000    8.390000    5.030000
  H     11.230000    8.360000    5.740000
  H     10.310000    9.360000    5.130000
  Q      6.920000   13.920000   13.340000
  Q      8.010000   14.370000   14.380000
  Q      7.470000   13.820000   14.010000
  Q      7.480000   21.160000    9.190000
  Q      8.380000   20.000000    9.170000
  Q      7.650000   20.360000    9.210000
  Q      5.100000    6.870000   16.360000
  Q      4.590000    5.590000   16.910000
  Q      5.040000    6.040000   16.380000
  Q      4.880000    8.740000   17.890000
  Q      5.140000    9.130000   16.500000
  Q      4.670000    8.790000   17.080000
  Q     18.010000    9.330000   12.120000
  Q     19.160000    8.710000   11.470000
  Q     18.710000    9.370000   11.720000
  Q      0.560000   13.090000   10.230000
  Q      1.890000   13.550000   10.630000
  Q      1.250000   13.500000   10.100000
  Q     17.810000   10.890000   18.050000
  Q     16.210000   10.520000   18.190000
  Q     17.010000   10.600000   17.810000
  Q     16.990000    5.640000    8.320000
  Q     16.130000    4.410000    7.680000
  Q     16.540000    4.890000    8.290000
  Q     12.160000    8.380000    1.780000
  Q     11.640000    8.130000    3.270000
  Q     11.910000    7.920000    2.460000
  Q      7.300000    2.460000   10.060000
  Q      8.480000    3.370000   10.650000
  Q      8.050000    2.660000   10.440000
  Q      9.840000   18.900000   14.970000
  Q      9.340000   18.500000   16.370000
  Q      9.800000   18.420000   15.660000
  Q     15.910000    9.780000   12.310000
  Q     16.360000    9.440000   13.700000
  Q     16.380000    9.350000   12.870000
  Q     10.450000   -0.330000    6.790000
  Q      9.840000    0.880000    6.030000
  Q     10.030000    0.430000    6.710000
  Q     18.860000   16.590000    7.200000
  Q     19.540000   16.680000    8.530000
  Q     18.990000   16.920000    7.950000
  Q     21.120000   13.200000   15.200000
  Q     19.710000   12.620000   15.430000
  Q     20.500000   12.570000   15.150000
  Q      2.900000   10.770000    5.800000
  Q      2.090000   11.890000    5.420000
  Q      2.430000   11.160000    5.300000
  Q     10.100000   15.910000    2.100000
  Q     10.910000   16.590000    3.260000
  Q     10.500000   15.960000    2.880000
  Q     18.990000    7.060000    4.690000
  Q     18.290000    7.240000    6.070000
  Q     18.390000    7.320000    5.220000
  Q      2.620000   17.200000    8.540000
  Q      3.830000   16.960000    9.430000
  Q      3.440000   17.000000    8.700000
  Q     11.370000    6.530000   18.680000
  Q     12.420000    5.330000   18.980000
  Q     11.860000    5.790000   18.500000
  Q      4.200000   16.330000    5.890000
  Q      3.520000   15.740000    4.730000
  Q      3.540000   16.120000    5.450000
  Q      0.960000    9.980000   10.660000
  Q     -0.040000    9.550000    9.610000
  Q      0.210000   10.030000   10.230000
  Q     12.320000    4.290000   15.210000
  Q     12.250000    4.820000   16.750000
  Q     12.460000    4.270000   16.090000
  Q      1.470000    8.860000   16.730000
  Q      2.670000    8.470000   17.480000
  Q      1.840000    8.560000   17.390000
  Q      6.790000    2.300000    6.450000
  Q      7.900000    1.280000    6.200000
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  Q     11.150000   17.240000   19.780000
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  Q      8.410000    2.860000   16.720000
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  Q      7.340000   21.090000   16.540000
  Q      7.660000   21.120000   15.020000
  Q      7.240000   20.900000   15.730000
  Q      9.930000   14.710000    5.100000
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  Q      7.470000    4.760000   19.770000
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  Q      7.360000   14.200000   18.660000
  Q      7.140000   13.540000   19.040000
  Q     12.690000   15.390000   21.120000
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  Q     15.250000    8.410000    3.020000
  Q     15.230000    9.240000    2.690000
  Q     14.410000    9.040000   19.140000
  Q     14.110000   10.440000   18.520000
  Q     14.520000    9.890000   18.990000
  Q      1.770000    8.520000   11.890000
  Q      2.910000    9.490000   12.220000
  Q      2.390000    9.070000   11.720000
  Q     20.040000    8.210000   14.490000
  Q     20.370000    6.760000   14.960000
  Q     20.090000    7.560000   15.030000
  Q      8.990000   16.120000   18.000000
  Q      7.830000   16.190000   17.030000
  Q      8.200000   16.100000   17.790000
  Q      1.580000   13.170000   14.000000
  Q      0.640000   12.870000   12.860000
  Q      1.370000   13.150000   13.210000
  Q     16.650000   15.680000   18.050000
  Q     17.010000   17.040000   18.770000
  Q     16.790000   16.520000   18.110000
  Q     15.590000    6.010000   18.020000
  Q     15.520000    4.590000   17.450000
  Q     15.380000    5.180000   18.030000
  Q      6.100000   19.180000    8.180000
  Q      4.820000   18.250000    8.170000
  Q      5.540000   18.660000    7.850000
  Q     14.040000    4.650000    4.220000
  Q     14.550000    3.460000    3.450000
  Q     14.640000    4.190000    3.910000
  Q     15.760000    5.960000    3.680000
  Q     16.720000    7.060000    4.100000
  Q     16.240000    6.630000    3.540000
  Q     10.390000   18.020000    5.530000
  Q     11.830000   17.440000    5.530000
  Q     11.180000   17.920000    5.230000
  Q      8.990000   11.520000   21.580000
  Q      9.610000   12.480000   20.640000
  Q      8.970000   12.020000   20.930000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.086234   18.443727   21.977515
   1 H     1.0000    0     1.008   18.141371   19.218515   20.295659
   2 H     1.0000    0     1.008   18.046885   17.385480   23.394810
   3 C     6.0000    0    12.011   20.579118   20.465734   23.130248
   4 H     1.0000    0     1.008   19.350796   21.523981   24.453056
   5 H     1.0000    0     1.008   22.166488   19.804330   24.282981
   6 C     6.0000    0    12.011   21.637364   22.090899   21.032652
   7 H     1.0000    0     1.008   21.864131   20.938166   19.369693
   8 H     1.0000    0     1.008   23.338118   23.149145   21.807440
   9 C     6.0000    0    12.011   19.539768   24.131803   20.106686
  10 H     1.0000    0     1.008   18.916159   25.265638   21.750748
  11 H     1.0000    0     1.008   17.933501   23.224734   19.294104
  12 O     8.0000    0    15.999   20.579118   25.889248   18.311446
  13 H     1.0000    0     1.008   21.335008   24.982179   16.818563
  14 O     8.0000    0    15.999   20.919268   16.554001   21.278316
  15 H     1.0000    0     1.008   20.220070   15.401268   20.012200
  16 O     8.0000    0    15.999   18.349241   14.418610   27.382132
  17 H     1.0000    0     1.008   17.801220   15.684727   28.629351
  18 H     1.0000    0     1.008   20.163378   14.286330   27.722282
  19 O     8.0000    0    15.999   26.153810   15.968186   19.105131
  20 H     1.0000    0     1.008   24.642029   16.383926   19.879919
  21 H     1.0000    0     1.008   26.304988   14.097357   19.180720
  22 O     8.0000    0    15.999   28.062433   25.379022   25.114460
  23 H     1.0000    0     1.008   26.947495   26.531755   24.150700
  24 H     1.0000    0     1.008   28.648248   26.153810   26.569549
  25 O     8.0000    0    15.999   13.624925   24.264084   17.328789
  26 H     1.0000    0     1.008   12.377706   24.660926   15.949289
  27 H     1.0000    0     1.008   15.174501   24.887693   16.478412
  28 O     8.0000    0    15.999   18.727186   20.503529   14.645378
  29 H     1.0000    0     1.008   19.275207   21.089344   13.076905
  30 H     1.0000    0     1.008   19.993302   19.105131   15.098912
  31 O     8.0000    0    15.999   30.178926   28.232508   29.063988
  32 H     1.0000    0     1.008   29.347447   29.649803   29.838776
  33 H     1.0000    0     1.008   31.312762   28.875015   27.797871
  34 O     8.0000    0    15.999   24.396364   18.576008   29.423036
  35 H     1.0000    0     1.008   24.377467   20.220070   28.704940
  36 H     1.0000    0     1.008   24.056214   17.479967   28.005741
  37 O     8.0000    0    15.999   25.738070   28.610454   21.996412
  38 H     1.0000    0     1.008   26.078221   28.326995   20.144481
  39 H     1.0000    0     1.008   24.226289   29.479728   21.977515
  40 O     8.0000    0    15.999   22.620022   16.742974   14.853247
  41 H     1.0000    0     1.008   24.131803   17.177611   15.798110
  42 H     1.0000    0     1.008   21.694056   15.514652   15.798110
  43 O     8.0000    0    15.999   24.018419   23.716063   28.686043
  44 H     1.0000    0     1.008   24.868796   24.453056   27.249851
  45 H     1.0000    0     1.008   22.676714   24.755412   29.026193
  46 O     8.0000    0    15.999   19.275207   13.039110   17.574453
  47 H     1.0000    0     1.008   17.536659   12.925727   17.290994
  48 H     1.0000    0     1.008   19.634255   11.546227   18.557111
  49 O     8.0000    0    15.999   23.262529   25.227844   13.511542
  50 H     1.0000    0     1.008   21.958618   25.908145   12.472192
  51 H     1.0000    0     1.008   24.056214   26.512858   14.456405
  52 O     8.0000    0    15.999   19.105131    9.316350   25.945940
  53 H     1.0000    0     1.008   18.368138   10.469083   27.136467
  54 H     1.0000    0     1.008   18.897261    7.747877   26.985289
  55 O     8.0000    0    15.999   23.621577   15.004426   25.908145
  56 H     1.0000    0     1.008   22.922378   15.817008   24.471953
  57 H     1.0000    0     1.008   25.171152   14.154049   25.549097
  58 O     8.0000    0    15.999   19.369693   21.221624    9.316350
  59 H     1.0000    0     1.008   21.013755   22.034207    8.919507
  60 H     1.0000    0     1.008   18.198063   21.712953    7.993542
  61 O     8.0000    0    15.999   14.229638   20.654707   24.793207
  62 H     1.0000    0     1.008   14.418610   22.279871   25.511303
  63 H     1.0000    0     1.008   13.095802   20.957063   23.262529
  64 O     8.0000    0    15.999   15.609138   28.704940   15.533549
  65 H     1.0000    0     1.008   16.572898   28.761632   14.021768
  66 H     1.0000    0     1.008   13.983973   29.385241   14.966631
  67 O     8.0000    0    15.999    9.902165   23.886138   13.341467
  68 H     1.0000    0     1.008    9.429733   22.147590   13.360364
  69 H     1.0000    0     1.008    8.352590   24.585337   14.002871
  70 O     8.0000    0    15.999   29.385241   21.316111   21.769645
  71 H     1.0000    0     1.008   28.213611   22.431049   22.714508
  72 H     1.0000    0     1.008   28.704940   21.353905   20.087789
  73 O     8.0000    0    15.999   11.036001   21.467289   20.560220
  74 H     1.0000    0     1.008   12.018658   22.638919   19.634255
  75 H     1.0000    0     1.008    9.467528   22.393255   20.805885
  76 O     8.0000    0    15.999   18.103576   29.706495   25.435714
  77 H     1.0000    0     1.008   17.177611   29.045091   23.999522
  78 H     1.0000    0     1.008   19.539768   30.500180   24.755412
  79 O     8.0000    0    15.999   27.155365   10.828131   19.539768
  80 H     1.0000    0     1.008   27.703385   10.979309   21.259419
  81 H     1.0000    0     1.008   28.629351   10.431288   18.689391
  82 O     8.0000    0    15.999   19.898816   17.498864   32.125344
  83 H     1.0000    0     1.008   18.708289   18.897261   31.785194
  84 H     1.0000    0     1.008   21.259419   17.876809   30.972611
  85 O     8.0000    0    15.999   28.251406   19.539768   16.459515
  86 H     1.0000    0     1.008   30.027748   19.747638   16.346131
  87 H     1.0000    0     1.008   28.062433   17.801220   17.196508
  88 O     8.0000    0    15.999   15.306782   29.555317   20.711398
  89 H     1.0000    0     1.008   15.136706   28.837221   18.972850
  90 H     1.0000    0     1.008   14.985528   31.426146   20.786987
  91 O     8.0000    0    15.999   20.749193   30.708050   19.218515
  92 H     1.0000    0     1.008   20.522426   28.912810   19.029542
  93 H     1.0000    0     1.008   19.275207   31.331659   19.993302
  94 O     8.0000    0    15.999   14.513097   13.228083   23.224734
  95 H     1.0000    0     1.008   13.776104   11.508432   23.527090
  96 H     1.0000    0     1.008   15.817008   13.662720   24.377467
  97 O     8.0000    0    15.999   14.002871   18.519316   15.287884
  98 H     1.0000    0     1.008   13.001316   19.747638   16.157158
  99 H     1.0000    0     1.008   15.684727   19.086234   14.815453
 100 O     8.0000    0    15.999   20.012200   15.854802    9.505322
 101 H     1.0000    0     1.008   21.221624   15.798110   10.847028
 102 H     1.0000    0     1.008   19.483076   17.687837    9.694295
 103 Q     0.6645    0     0.000   13.076905   26.304988   25.208947
 104 Q     0.6645    0     0.000   15.136706   27.155365   27.174262
 105 Q    -1.3290    0     0.000   14.116254   26.116015   26.475063
 106 Q     0.6645    0     0.000   14.135151   39.986605   17.366583
 107 Q     0.6645    0     0.000   15.835905   37.794523   17.328789
 108 Q    -1.3290    0     0.000   14.456405   38.474824   17.404378
 109 Q     0.6645    0     0.000    9.637603   12.982419   30.915920
 110 Q     0.6645    0     0.000    8.673843   10.563569   31.955269
 111 Q    -1.3290    0     0.000    9.524220   11.413946   30.953714
 112 Q     0.6645    0     0.000    9.221864   16.516206   33.807201
 113 Q     0.6645    0     0.000    9.713192   17.253200   31.180481
 114 Q    -1.3290    0     0.000    8.825021   16.610693   32.276522
 115 Q     0.6645    0     0.000   34.033968   17.631145   22.903481
 116 Q     0.6645    0     0.000   36.207153   16.459515   21.675159
 117 Q    -1.3290    0     0.000   35.356776   17.706734   22.147590
 118 Q     0.6645    0     0.000    1.058247   24.736515   19.331898
 119 Q     0.6645    0     0.000    3.571582   25.605789   20.087789
 120 Q    -1.3290    0     0.000    2.362158   25.511303   19.086234
 121 Q     0.6645    0     0.000   33.656022   20.579118   34.109557
 122 Q     0.6645    0     0.000   30.632461   19.879919   34.374118
 123 Q    -1.3290    0     0.000   32.144242   20.031097   33.656022
 124 Q     0.6645    0     0.000   32.106447   10.658055   15.722521
 125 Q     0.6645    0     0.000   30.481283    8.333692   14.513097
 126 Q    -1.3290    0     0.000   31.256070    9.240761   15.665830
 127 Q     0.6645    0     0.000   22.979070   15.835905    3.363713
 128 Q     0.6645    0     0.000   21.996412   15.363473    6.179404
 129 Q    -1.3290    0     0.000   22.506638   14.966631    4.648726
 130 Q     0.6645    0     0.000   13.795001    4.648726   19.010645
 131 Q     0.6645    0     0.000   16.024878    6.368377   20.125583
 132 Q    -1.3290    0     0.000   15.212295    5.026672   19.728741
 133 Q     0.6645    0     0.000   18.594905   35.715824   28.289200
 134 Q     0.6645    0     0.000   17.650042   34.959933   30.934817
 135 Q    -1.3290    0     0.000   18.519316   34.808755   29.593111
 136 Q     0.6645    0     0.000   30.065543   18.481522   23.262529
 137 Q     0.6645    0     0.000   30.915920   17.839015   25.889248
 138 Q    -1.3290    0     0.000   30.953714   17.668939   24.320775
 139 Q     0.6645    0     0.000   19.747638   -0.623610   12.831240
 140 Q     0.6645    0     0.000   18.594905    1.662959   11.395049
 141 Q    -1.3290    0     0.000   18.953953    0.812582   12.680062
 142 Q     0.6645    0     0.000   35.640235   31.350557   13.606028
 143 Q     0.6645    0     0.000   36.925249   31.520632   16.119364
 144 Q    -1.3290    0     0.000   35.885899   31.974166   15.023323
 145 Q     0.6645    0     0.000   39.911016   24.944385   28.723837
 146 Q     0.6645    0     0.000   37.246502   23.848344   29.158474
 147 Q    -1.3290    0     0.000   38.739386   23.753858   28.629351
 148 Q     0.6645    0     0.000    5.480206   20.352350   10.960412
 149 Q     0.6645    0     0.000    3.949528   22.468844   10.242316
 150 Q    -1.3290    0     0.000    4.592035   21.089344   10.015549
 151 Q     0.6645    0     0.000   19.086234   30.065543    3.968425
 152 Q     0.6645    0     0.000   20.616912   31.350557    6.160507
 153 Q    -1.3290    0     0.000   19.842124   30.160029    5.442411
 154 Q     0.6645    0     0.000   35.885899   13.341467    8.862816
 155 Q     0.6645    0     0.000   34.563091   13.681617   11.470638
 156 Q    -1.3290    0     0.000   34.752064   13.832795    9.864370
 157 Q     0.6645    0     0.000    4.951082   32.503290   16.138261
 158 Q     0.6645    0     0.000    7.237651   32.049755   17.820117
 159 Q    -1.3290    0     0.000    6.500658   32.125344   16.440617
 160 Q     0.6645    0     0.000   21.486186   12.339912   35.300084
 161 Q     0.6645    0     0.000   23.470399   10.072240   35.867002
 162 Q    -1.3290    0     0.000   22.412152   10.941514   34.959933
 163 Q     0.6645    0     0.000    7.936850   30.859228   11.130487
 164 Q     0.6645    0     0.000    6.651836   29.744289    8.938405
 165 Q    -1.3290    0     0.000    6.689631   30.462385   10.299007
 166 Q     0.6645    0     0.000    1.814137   18.859467   20.144481
 167 Q     0.6645    0     0.000   -0.075589   18.046885   18.160268
 168 Q    -1.3290    0     0.000    0.396842   18.953953   19.331898
 169 Q     0.6645    0     0.000   23.281426    8.106925   28.742734
 170 Q     0.6645    0     0.000   23.149145    9.108480   31.652913
 171 Q    -1.3290    0     0.000   23.545988    8.069131   30.405693
 172 Q     0.6645    0     0.000    2.777897   16.742974   31.615118
 173 Q     0.6645    0     0.000    5.045569   16.005980   33.032413
 174 Q    -1.3290    0     0.000    3.477096   16.176056   32.862337
 175 Q     0.6645    0     0.000   12.831240    4.346370   12.188734
 176 Q     0.6645    0     0.000   14.928836    2.418849   11.716302
 177 Q    -1.3290    0     0.000   13.606028    3.193637   11.432843
 178 Q     0.6645    0     0.000   19.142926    8.995096   22.317666
 179 Q     0.6645    0     0.000   20.975960    7.880158   20.579118
 180 Q    -1.3290    0     0.000   19.709844    8.636048   20.881474
 181 Q     0.6645    0     0.000   25.133358   20.144481    9.108480
 182 Q     0.6645    0     0.000   25.454611   18.632700    6.803014
 183 Q    -1.3290    0     0.000   24.604234   19.407487    7.823466
 184 Q     0.6645    0     0.000   34.733166   36.509509   21.920823
 185 Q     0.6645    0     0.000   35.111112   35.961488   19.199618
 186 Q    -1.3290    0     0.000   34.789858   35.583543   20.673604
 187 Q     0.6645    0     0.000   31.104892    5.782562   20.824782
 188 Q     0.6645    0     0.000   31.955269    7.105370   18.405933
 189 Q    -1.3290    0     0.000   32.163139    6.311685   19.747638
 190 Q     0.6645    0     0.000   30.915920   33.126899   21.523981
 191 Q     0.6645    0     0.000   29.120680   30.821433   21.750748
 192 Q    -1.3290    0     0.000   30.500180   31.558426   21.580672
 193 Q     0.6645    0     0.000   12.226528    2.664514   26.739625
 194 Q     0.6645    0     0.000   11.187179    0.377945   28.364789
 195 Q    -1.3290    0     0.000   11.224973    1.473986   27.155365
 196 Q     0.6645    0     0.000   21.089344   31.218276   34.808755
 197 Q     0.6645    0     0.000   21.070446   32.578879   37.378783
 198 Q    -1.3290    0     0.000   20.390145   31.671810   36.207153
 199 Q     0.6645    0     0.000   17.479967   38.437030   24.944385
 200 Q     0.6645    0     0.000   18.935056   40.402345   26.304988
 201 Q    -1.3290    0     0.000   18.254754   39.041742   26.229399
 202 Q     0.6645    0     0.000   26.607344   37.057529   11.470638
 203 Q     0.6645    0     0.000   29.347447   36.547303   10.960412
 204 Q    -1.3290    0     0.000   27.892358   36.811865   10.582466
 205 Q     0.6645    0     0.000   22.922378   38.399235   14.343021
 206 Q     0.6645    0     0.000   22.223179   37.265399   11.886377
 207 Q    -1.3290    0     0.000   22.657816   38.474824   12.850138
 208 Q     0.6645    0     0.000   16.081569    2.891281   33.259180
 209 Q     0.6645    0     0.000   15.892597    5.404617   31.596221
 210 Q    -1.3290    0     0.000   16.591795    4.251884   32.559981
 211 Q     0.6645    0     0.000   32.635570   32.919029   16.062672
 212 Q     0.6645    0     0.000   30.840331   31.274968   17.650042
 213 Q    -1.3290    0     0.000   31.218276   32.371009   16.554001
 214 Q     0.6645    0     0.000    9.996651   29.630906   23.149145
 215 Q     0.6645    0     0.000   12.472192   28.704940   22.072001
 216 Q    -1.3290    0     0.000   11.130487   28.553762   22.884583
 217 Q     0.6645    0     0.000   23.168042    5.102261    4.875493
 218 Q     0.6645    0     0.000   22.279871    7.407726    6.160507
 219 Q    -1.3290    0     0.000   22.090899    5.952637    5.555795
 220 Q     0.6645    0     0.000   24.377467   38.040187   26.966392
 221 Q     0.6645    0     0.000   25.700275   36.774071   24.812104
 222 Q    -1.3290    0     0.000   25.454611   37.133119   26.304988
 223 Q     0.6645    0     0.000    7.010884    8.031336   10.639158
 224 Q     0.6645    0     0.000    5.952637    9.146274   13.209186
 225 Q    -1.3290    0     0.000    5.877048    8.314795   11.810788
 226 Q     0.6645    0     0.000    7.237651   33.844995   21.920823
 227 Q     0.6645    0     0.000    6.311685   31.180481   21.864131
 228 Q    -1.3290    0     0.000    7.275446   32.352111   21.410597
 229 Q     0.6645    0     0.000    3.042459   28.875015   24.604234
 230 Q     0.6645    0     0.000    2.891281   31.690707   24.925488
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 232 Q     0.6645    0     0.000   13.870590   39.854324   31.256070
 233 Q     0.6645    0     0.000   14.475302   39.911016   28.383687
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 289 Q     0.6645    0     0.000   14.229638   25.001077   37.095324
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 365 Q     0.6645    0     0.000   32.900132   26.342782   30.235618
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 397 Q     0.6645    0     0.000   26.078221   14.739864   38.985050
 398 Q     0.6645    0     0.000   28.875015   13.908384   39.495276
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 401 Q     0.6645    0     0.000   11.376151   26.059323   29.763187
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 404 Q     0.6645    0     0.000   27.778974   30.556872   14.702069
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 452 Q     0.6645    0     0.000   33.618228   30.273413    9.448631
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 458 Q     0.6645    0     0.000   17.347686   37.567756   34.714269
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 467 Q     0.6645    0     0.000   36.641790   28.893913   20.768090
 468 Q    -1.3290    0     0.000   36.679584   30.405693   20.182275
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 470 Q     0.6645    0     0.000    6.047124   15.609138   18.292549
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 472 Q     0.6645    0     0.000   30.613563   25.454611   36.339434
 473 Q     0.6645    0     0.000   31.199378   24.528645   33.656022
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 475 Q     0.6645    0     0.000   17.139816   23.073556   31.180481
 476 Q     0.6645    0     0.000   15.722521   22.204282   33.599331
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 478 Q     0.6645    0     0.000   18.273652   14.399713   38.096879
 479 Q     0.6645    0     0.000   19.142926   15.533549   35.318981
 480 Q    -1.3290    0     0.000   19.275207   14.645378   36.736276
 481 Q     0.6645    0     0.000   17.725631    6.784117   35.564646
 482 Q     0.6645    0     0.000   19.596460    8.768329   36.320536
 483 Q    -1.3290    0     0.000   18.198063    7.974644   36.433920
 484 Q     0.6645    0     0.000   13.379261   16.383926   12.472192
 485 Q     0.6645    0     0.000   13.946179   15.798110    9.769884
 486 Q    -1.3290    0     0.000   12.982419   15.968186   11.036001
 487 Q     0.6645    0     0.000   33.769406   19.275207   18.859467
 488 Q     0.6645    0     0.000   35.035523   20.484631   16.516206
 489 Q    -1.3290    0     0.000   33.844995   19.917713   17.366583
 490 Q     0.6645    0     0.000   19.917713   24.831001    3.798350
 491 Q     0.6645    0     0.000   21.051549   23.168042    1.889726
 492 Q    -1.3290    0     0.000   20.352350   24.490851    2.362158
 493 Q     0.6645    0     0.000    4.176295   12.680062   15.571343
 494 Q     0.6645    0     0.000    1.606267   11.281665   15.457960
 495 Q    -1.3290    0     0.000    3.174740   11.432843   15.665830
 496 Q     0.6645    0     0.000    6.576247   31.501735   27.949050
 497 Q     0.6645    0     0.000    6.217199   32.408803   30.651358
 498 Q    -1.3290    0     0.000    7.067576   32.200933   29.252961
 499 Q     0.6645    0     0.000   30.651358   18.991748   30.556872
 500 Q     0.6645    0     0.000   27.911255   18.160268   29.479728
 501 Q    -1.3290    0     0.000   29.555317   18.179165   29.555317
 502 Q     0.6645    0     0.000   23.035762   33.202488   17.574453
 503 Q     0.6645    0     0.000   25.076666   35.356776   16.742974
 504 Q    -1.3290    0     0.000   23.583782   34.600886   16.799665
 505 Q     0.6645    0     0.000    9.373042   36.433920   24.982179
 506 Q     0.6645    0     0.000    6.425069   36.603995   24.585337
 507 Q    -1.3290    0     0.000    7.974644   36.755173   24.150700
 508 Q     0.6645    0     0.000   22.109796   15.268987   39.514173
 509 Q     0.6645    0     0.000   22.941275   17.801220   40.459037
 510 Q    -1.3290    0     0.000   23.073556   16.232747   40.307858
 511 Q     0.6645    0     0.000    7.464418   13.058008   25.057769
 512 Q     0.6645    0     0.000    8.069131   11.735199   27.533310
 513 Q    -1.3290    0     0.000    7.766774   11.791891   26.002632
 514 Q     0.6645    0     0.000   29.649803   29.441933    8.503768
 515 Q     0.6645    0     0.000   30.046646   26.531755    7.880158
 516 Q    -1.3290    0     0.000   30.216721   27.949050    8.787227
 517 Q     0.6645    0     0.000   28.005741    1.058247   15.061117
 518 Q     0.6645    0     0.000   25.794762    2.248774   16.308337
 519 Q    -1.3290    0     0.000   27.155365    1.473986   16.308337
 520 Q     0.6645    0     0.000   34.071762   37.378783   11.451740
 521 Q     0.6645    0     0.000   33.070207   34.752064   11.886377
 522 Q    -1.3290    0     0.000   33.070207   36.320536   12.094247
 523 Q     0.6645    0     0.000   12.812343    7.540007   23.905036
 524 Q     0.6645    0     0.000   10.450186    9.221864   24.604234
 525 Q    -1.3290    0     0.000   11.640713    8.617151   23.621577
 526 Q     0.6645    0     0.000   13.870590   39.268509   21.788542
 527 Q     0.6645    0     0.000   12.661165   40.723598   23.999522
 528 Q    -1.3290    0     0.000   13.681617   39.684249   23.319220
 529 Q     0.6645    0     0.000   28.629351   38.229160   16.213850
 530 Q     0.6645    0     0.000   29.177372   35.394570   16.818563
 531 Q    -1.3290    0     0.000   28.232508   36.736276   16.742974
 532 Q     0.6645    0     0.000   37.851214   26.966392   17.536659
 533 Q     0.6645    0     0.000   38.002393   24.150700   16.591795
 534 Q    -1.3290    0     0.000   37.511064   25.397919   17.555556
 535 Q     0.6645    0     0.000    6.632939   21.146035   27.287645
 536 Q     0.6645    0     0.000    7.823466   18.708289   27.136467
 537 Q    -1.3290    0     0.000    6.708528   19.653152   26.796317
 538 Q     0.6645    0     0.000   24.339673   38.229160   20.881474
 539 Q     0.6645    0     0.000   26.909700   37.416577   19.917713
 540 Q    -1.3290    0     0.000   25.832556   37.813420   21.051549
 541 Q     0.6645    0     0.000   13.908384   13.492645   19.672049
 542 Q     0.6645    0     0.000   13.587131   15.193398   17.234302
 543 Q    -1.3290    0     0.000   13.927282   13.870590   18.103576
 544 Q     0.6645    0     0.000   20.144481   28.326995   37.227605
 545 Q     0.6645    0     0.000   21.807440   26.040426   37.473269
 546 Q    -1.3290    0     0.000   20.465734   26.796317   37.076427
 547 Q     0.6645    0     0.000    8.295898   22.393255   38.531516
 548 Q     0.6645    0     0.000    9.675398   24.188495   36.490612
 549 Q    -1.3290    0     0.000    8.484870   23.186940   37.114221
 550 Q     0.6645    0     0.000   22.336563   27.212056    7.048678
 551 Q     0.6645    0     0.000   24.320775   25.152255    6.916398
 552 Q    -1.3290    0     0.000   22.884583   25.700275    7.124268
 553 Q     0.6645    0     0.000   17.687837   36.603995   21.051549
 554 Q     0.6645    0     0.000   19.256309   39.192920   20.635809
 555 Q    -1.3290    0     0.000   18.972850   37.586653   20.919268
 556 Q     0.6645    0     0.000   26.607344   33.448153   28.402584
 557 Q     0.6645    0     0.000   27.287645   33.410358   31.218276
 558 Q    -1.3290    0     0.000   26.645138   32.824543   29.857673
 559 Q     0.6645    0     0.000   16.194953   35.678029   13.190288
 560 Q     0.6645    0     0.000   14.531994   36.188255   10.865925
 561 Q    -1.3290    0     0.000   15.892597   35.885899   11.678508
 562 Q     0.6645    0     0.000    8.352590   25.851454   22.128693
 563 Q     0.6645    0     0.000    5.839254   24.660926   22.884583
 564 Q    -1.3290    0     0.000    6.991987   25.038871   21.864131
 565 Q     0.6645    0     0.000   28.232508   18.670494   39.514173
 566 Q     0.6645    0     0.000   30.481283   17.479967   40.931468
 567 Q    -1.3290    0     0.000   29.139577   18.349241   40.799187
 568 Q     0.6645    0     0.000   32.352111   23.999522   21.675159
 569 Q     0.6645    0     0.000   34.468605   24.849899   19.898816
 570 Q    -1.3290    0     0.000   33.372564   25.076666   21.089344
 571 Q     0.6645    0     0.000   10.752542   36.849660   11.281665
 572 Q     0.6645    0     0.000   11.678508   39.306304    9.845473
 573 Q    -1.3290    0     0.000   11.376151   37.737831   10.034446
 574 Q     0.6645    0     0.000   21.864131   34.941036   23.451501
 575 Q     0.6645    0     0.000   23.111351   33.939481   25.983734
 576 Q    -1.3290    0     0.000   22.412152   33.844995   24.490851
 577 Q     0.6645    0     0.000    9.524220   17.914604   37.624447
 578 Q     0.6645    0     0.000   10.865925   19.577563   35.791413
 579 Q    -1.3290    0     0.000   10.733644   18.424830   36.792968
 580 Q     0.6645    0     0.000   16.478412    4.062911   25.605789
 581 Q     0.6645    0     0.000   14.796556    4.384165   23.224734
 582 Q    -1.3290    0     0.000   15.117809    4.327473   24.812104
 583 Q     0.6645    0     0.000   33.731611   23.545988   10.790336
 584 Q     0.6645    0     0.000   34.336324   21.410597    8.843918
 585 Q    -1.3290    0     0.000   34.676475   22.752303    9.732090
 586 Q     0.6645    0     0.000    4.573137    9.732090   24.642029
 587 Q     0.6645    0     0.000    2.456644    8.673843   23.035762
 588 Q    -1.3290    0     0.000    3.136945    9.240761   24.358570
 589 Q     0.6645    0     0.000   19.294104   19.388590    1.908623
 590 Q     0.6645    0     0.000   16.780768   18.122474    0.944863
 591 Q    -1.3290    0     0.000   17.668939   19.105131    1.776343
 592 Q     0.6645    0     0.000   15.779213    9.921062   31.463940
 593 Q     0.6645    0     0.000   13.152494    9.505322   30.349002
 594 Q    -1.3290    0     0.000   14.683172    9.221864   30.519077
 595 Q     0.6645    0     0.000   27.212056    7.577802   29.895467
 596 Q     0.6645    0     0.000   28.988399    5.518000   29.819878
 597 Q    -1.3290    0     0.000   28.648248    7.010884   29.800981
 598 Q     0.6645    0     0.000   22.941275   19.955508    4.308576
 599 Q     0.6645    0     0.000   24.188495   20.805885    1.851932
 600 Q    -1.3290    0     0.000   23.016864   20.182275    2.759000
 601 Q     0.6645    0     0.000   22.393255   10.506877   14.210741
 602 Q     0.6645    0     0.000   20.427940    9.448631   12.736754
 603 Q    -1.3290    0     0.000   21.864131    9.429733   13.284775
 604 Q     0.6645    0     0.000   28.799426   18.046885    3.590480
 605 Q     0.6645    0     0.000   28.818324   15.892597    5.706973
 606 Q    -1.3290    0     0.000   28.780529   17.461069    5.083363
 607 Q     0.6645    0     0.000   27.230954   17.083124   36.169358
 608 Q     0.6645    0     0.000   26.664036   19.728741   34.997728
 609 Q    -1.3290    0     0.000   27.438823   18.689391   35.885899
 610 Q     0.6645    0     0.000    3.344815   16.100467   22.468844
 611 Q     0.6645    0     0.000    5.499103   17.933501   23.092453
 612 Q    -1.3290    0     0.000    4.516445   17.139816   22.147590
 613 Q     0.6645    0     0.000   37.870112   15.514652   27.382132
 614 Q     0.6645    0     0.000   38.493721   12.774549   28.270303
 615 Q    -1.3290    0     0.000   37.964598   14.286330   28.402584
 616 Q     0.6645    0     0.000   16.988638   30.462385   34.015070
 617 Q     0.6645    0     0.000   14.796556   30.594666   32.182036
 618 Q    -1.3290    0     0.000   15.495754   30.424591   33.618228
 619 Q     0.6645    0     0.000    2.985767   24.887693   26.456166
 620 Q     0.6645    0     0.000    1.209425   24.320775   24.301878
 621 Q    -1.3290    0     0.000    2.588925   24.849899   24.963282
 622 Q     0.6645    0     0.000   31.463940   29.630906   34.109557
 623 Q     0.6645    0     0.000   32.144242   32.200933   35.470160
 624 Q    -1.3290    0     0.000   31.728502   31.218276   34.222940
 625 Q     0.6645    0     0.000   29.460830   11.357254   34.052865
 626 Q     0.6645    0     0.000   29.328550    8.673843   32.975721
 627 Q    -1.3290    0     0.000   29.063988    9.788781   34.071762
 628 Q     0.6645    0     0.000   11.527329   36.244947   15.457960
 629 Q     0.6645    0     0.000    9.108480   34.487502   15.439063
 630 Q    -1.3290    0     0.000   10.469083   35.262290   14.834350
 631 Q     0.6645    0     0.000   26.531755    8.787227    7.974644
 632 Q     0.6645    0     0.000   27.495515    6.538452    6.519555
 633 Q    -1.3290    0     0.000   27.665591    7.917953    7.388829
 634 Q     0.6645    0     0.000   29.782084   11.262768    6.954192
 635 Q     0.6645    0     0.000   31.596221   13.341467    7.747877
 636 Q    -1.3290    0     0.000   30.689152   12.528884    6.689631
 637 Q     0.6645    0     0.000   19.634255   34.052865   10.450186
 638 Q     0.6645    0     0.000   22.355460   32.956824   10.450186
 639 Q    -1.3290    0     0.000   21.127138   33.863892    9.883268
 640 Q     0.6645    0     0.000   16.988638   21.769645   40.780290
 641 Q     0.6645    0     0.000   18.160268   23.583782   39.003947
 642 Q    -1.3290    0     0.000   16.950843   22.714508   39.551968

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.100090905335     0.00000000     0.00000000
 H      1   2   0     1.085633455638   121.39216219     0.00000000
 C      1   2   3     1.463249807791   108.06636562   229.75877252
 H      4   1   2     1.107293998900   108.44734997    87.33198934
 H      4   1   2     1.095536398300   114.35980382   204.17326401
 C      4   1   2     1.511720873707   108.05302341   324.27368224
 H      7   4   1     1.077450694928   108.59545627   331.66575074
 H      7   4   1     1.136529806032   107.98502857   201.29963385
 C      7   4   1     1.624376803577   110.27918647    82.53244538
 H     10   7   4     1.107158525235   109.08372955    56.25596071
 H     10   7   4     1.066677083282   111.52732032   295.98959766
 O     10   7   4     1.438714704172   111.57594024   173.53135898
 H     13  10   7     1.007223907580   111.20284133    56.01466375
 O      1   2   3     1.441457595630   110.90032047   115.73151726
 H     15   1   2     0.978723658649   110.71396742   315.15486318
 O      3   1   2     2.634881401506   146.07978942   167.62679249
 H     17   3   1     0.984174781225    96.51652860   107.55519234
 H     17   3   1     0.979234394821   104.43757251     2.95310472
 O     15   1   2     3.015211435372   141.94584523    76.58396926
 H     20  15   1     0.925472852114     9.05765819    31.52713702
 H     20  15   1     0.994032192638    99.26393785   177.99621632
 O      9   7   4     3.271834347885   167.35185940     8.84687152
 H     23   9   7     0.990101004948    59.42696444   221.05616411
 H     23   9   7     0.925796953981   149.36529968   300.21163433
 O     12  10   7     2.565638322134   140.81336876   178.84177394
 H     26  12  10     1.006280279048   157.17016184    91.59185010
 H     26  12  10     0.991866926558    61.35027813    62.73762708
 O     12  10   7     2.881249728850   116.93144241   294.24361794
 H     29  12  10     0.932255329832   129.73968576   298.59970419
 H     29  12  10     1.026693722587   104.81903891    61.91546419
 O     25  23   9     1.899605222145   167.73369733   232.74463999
 H     32  25  23     0.961353212924   123.56990892    92.14474167
 H     32  25  23     0.961509230325    89.23456456   341.07387959
 O      6   4   1     3.035341825890   149.93396947   261.19058221
 H     35   6   4     0.949420876113    56.01418543   275.51332118
 H     35   6   4     0.965038859321    50.19042493   116.27316277
 O     24  23   9     1.708566650734   164.48367359   249.88830481
 H     38  24  23     1.007620960481   119.08975674    44.87926683
 H     38  24  23     0.922875939658   130.75631500   188.93706895
 O     31  29  12     1.873899677144   161.55641230   212.44269413
 H     41  31  29     0.971030380575   114.67031557   108.52220570
 H     41  31  29     0.955300999685    92.12570884   219.81251386
 O     36  35   6     1.859758048779   156.17283675   139.25721186
 H     44  36  35     0.965505049184   111.00384301   159.13571436
 H     44  36  35     0.915969431804   132.48834812   297.62537639
 O     16  15   1     1.864564292268   173.13245398   173.17891402
 H     47  16  15     0.934077084613   114.72618859   170.21485215
 H     47  16  15     0.964676111449    97.08003241    62.15076648
 O     14  13  10     2.029729045957   147.70282133   183.69520083
 H     50  14  13     0.952995278058    99.08714122   286.33603195
 H     50  14  13     0.942761899951    79.21108738    36.01250518
 O     17   3   1     2.833301960611   111.19771681   277.21293265
 H     53  17   3     0.959739548002    32.95121429   212.92033936
 H     53  17   3     1.001748471424   128.81393781   195.49678742
 O     37  35   6     1.732368321114   167.74392014   187.17769086
 H     56  37  35     0.948367017562   102.85054994   173.74427705
 H     56  37  35     0.954463199919   111.71605479   295.13003558
 O     30  29  12     1.991858428704   155.36449812   216.40364885
 H     59  30  29     0.992924971989   104.38952001   200.18324502
 H     59  30  29     0.970566844684   135.55590981    66.48293040
 O      5   4   1     2.754650613054   122.30031422   352.57515694
 H     62   5   4     0.945515732286    76.72214250   199.65967179
 H     62   5   4     1.020637055961   120.02002175   298.09617295
 O     28  26  12     2.093633205698   121.34404635   232.58186742
 H     65  28  26     0.949210198007   106.90566842   212.93669138
 H     65  28  26     0.979387563736   109.34996569   322.23645717
 O     27  26  12     1.946432634334   155.75506421    89.98768637
 H     68  27  26     0.953414914924   111.85757866     8.96224509
 H     68  27  26     0.965297881485   103.52767681   113.75568047
 O     23   9   7     2.871480454400    65.57736046    91.48886349
 H     71  23   9     0.991211380080    24.61971833   346.83000396
 H     71  23   9     0.960260381355   117.66618647    43.73222962
 O     64  62   5     1.818213408816   179.08626057   165.10041343
 H     74  64  62     0.945991543303   100.08872236   171.42428971
 H     74  64  62     0.972573904647   118.77014304    61.61584742
 O     11  10   7     3.083812575368   162.06728944   110.12808274
 H     77  11  10     0.969639108122    45.55500811    91.38456926
 H     77  11  10     0.940000000000    89.17377537   338.31033189
 O     22  20  15     1.797637338286   169.37972968   224.21137182
 H     80  22  20     0.958436226360    95.49550200    51.30085272
 H     80  22  20     0.924662100445   112.22793812   304.78039573
 O     18  17   3     2.361397891081   131.57747746   242.91829188
 H     83  18  17     0.988382517045    82.07250571   154.17461834
 H     83  18  17     0.964624279189    86.54435486    51.69252990
 O     73  71  23     2.160000000000   148.89802072   184.59573691
 H     86  73  71     0.948314293892    83.94689075   295.39090716
 H     86  73  71     1.004241006930    94.18767375    38.31626010
 O     78  77  11     2.020049504344   150.99190160   226.59323814
 H     89  78  77     0.999449848667   141.83229661   136.30165933
 H     89  78  77     1.005286028949   100.38321358   344.13471391
 O     40  38  24     2.437149974868   142.55024021   223.16921748
 H     92  40  38     0.962756459340    83.86650432    60.48579342
 H     92  40  38     0.940956959696   117.28033245   166.17898299
 O      3   1   2     2.888771365131   134.36812283    49.06336876
 H     95   3   1     1.002895807150   159.68333612   118.78319342
 H     95   3   1     0.949262871917    47.53982601   143.28519774
 O     29  12  10     2.732782464815    87.27456204   168.69762171
 H     98  29  12     0.956556323485   107.79525845    30.85949136
 H     98  29  12     0.971905345185     8.76331811   176.16969227
 O     59  30  29     2.862027253539    86.16989360   309.29491381
 H    101  59  30     0.956347217280    97.84931741   316.49356221
 H    101  59  30     1.014544232648    12.01910442    48.69789208
 Q     63  62   5     2.250910926714   143.01282479   124.43419290
 Q    104  63  62     1.572323122008    90.29464279   188.27904188
 Q    105 104  63     0.854985379992    24.74276391   333.35090694
 Q     91  89  78     4.898928454264   155.70845359   142.86446207
 Q    107  91  89     1.468332387438    38.57543298   311.39585737
 Q    108 107  91     0.814923309275    26.00845760    32.74510322
 Q     96  95   3     4.548911957820    99.71576355    89.33392318
 Q    110  96  95     1.483576759052   109.64643172   188.12980971
 Q    111 110  96     0.828190799273    26.76962573     9.55044085
 Q    110  96  95     2.426149212229   135.87922473   356.16473565
 Q    113 110  96     1.466901496352    65.87559268    28.03426616
 Q    114 113 110     0.820304821393    28.14736281    64.99212350
 Q     71  23   9     3.195950562822   121.92179615   207.23735935
 Q    116  71  23     1.459246380842   141.46383051   225.41362913
 Q    116  71  23     0.807217442824   122.97155008   254.35909224
 Q     76  74  64     4.684922624761   157.17703223   209.45316444
 Q    119  76  74     1.463044770333    34.33240573   214.50484258
 Q    119  76  74     0.813080561814    49.76040621   249.46349771
 Q     32  25  23     5.188159596620    93.25621185   226.66289944
 Q    122  32  25     1.648180815323    82.80018659   298.84009343
 Q    122  32  25     0.884137998279    78.19659828   320.37848556
 Q     82  80  22     2.421755561571   160.93683407   339.69928624
 Q    125  82  80     1.631594312322    79.42435673   253.54487439
 Q    125  82  80     0.875157128749    65.73767603   236.13024293
 Q    101  59  30     3.609362824655    91.31574335   203.90286922
 Q    128 101  59     1.597811002591    11.24321556   151.74773534
 Q    128 101  59     0.858195781859    32.99713314   178.32123902
 Q     96  95   3     4.346159223959   132.00761365   264.63423314
 Q    131  96  95     1.602685246703    47.54729414    57.93350297
 Q    132 131  96     0.856212590424    21.42646033   137.26676229
 Q     79  77  11     3.371127407856    91.91693109   175.19494534
 Q    134  79  77     1.539480431834   109.87068994    38.23152284
 Q    134  79  77     0.841486779456    89.70713325    52.59023072
 Q     71  23   9     1.733118576440   114.68905133   251.45767915
 Q    137  71  23     1.500066665185   132.91102341   337.03809050
 Q    138 137  71     0.835104783845    27.20833567   221.51932665
 Q    133 132 131     5.293637690662   114.19213326   114.98376082
 Q    140 133 132     1.553640885147    73.70303855   284.12523343
 Q    141 140 133     0.837257427557    25.17895542     3.72401106
 Q     39  38  24     6.335234802278   129.51378420   276.94482851
 Q    143  39  38     1.496462495354    83.84183221    19.29765427
 Q    143  39  38     0.829638475482    74.44787375   354.54301193
 Q    122  32  25     4.941123354056    64.89974076   101.46146559
 Q    146 122  32     1.541881966948    29.01555592   317.69869104
 Q    147 146 122     0.839642781187    27.40889305   265.25597136
 Q     69  68  27     2.623642506135   123.58722358   165.83177283
 Q    149  69  68     1.433492239253   107.18964316   345.95185083
 Q    149  69  68     0.789303490427   127.01840661     6.86893609
 Q     61  59  30     4.928914687840   119.40542226   100.87783531
 Q    152  61  59     1.569745202254    96.79546495   338.46215749
 Q    153 152  61     0.842258867570    24.68626214   359.43705338
 Q    125  82  80     4.381015863929   154.16705601   342.84492126
 Q    155 125  82     1.557818988201    25.62045959    58.51888763
 Q    155 125  82     0.841724420461    41.66750005    25.19949272
 Q    121 119  76     4.242699612275   140.58520582   178.05064408
 Q    158 121 119     1.521118009886    84.49870346   155.69932618
 Q    159 158 121     0.828613299435    26.17127476   106.95229742
 Q     83  18  17     3.313744105992   100.45230378   304.43164022
 Q    161  83  18     1.622498073959   150.12335252    88.95594199
 Q    162 161  83     0.869252552484    24.43855504   295.83721639
 Q    160 159 158     2.987072145095   134.28166287   186.09113280
 Q    164 160 159     1.468366439279   135.68108060   142.16313447
 Q    165 164 160     0.814370922860    26.19316334    20.88119977
 Q    119  76  74     3.164964454777    66.24988301    53.02373996
 Q    167 119  76     1.512415286884    95.82490189   218.84057588
 Q    168 167 119     0.822982381342    27.16459843   318.86442410
 Q     55  53  17     2.506671099287    92.25037643   274.84045125
 Q    170  55  53     1.630153367018   109.59640151   104.82369991
 Q    171 170  55     0.884420714366    23.45645693   122.85377523
 Q    115 114 113     3.219844716753   118.91805023   150.39135114
 Q    173 115 114     1.467855578727    29.09702981   178.56247102
 Q    173 115 114     0.813941029805    56.77475319   183.81136121
 Q    141 140 133     3.390471943550   128.22750570   317.53115976
 Q    176 141 140     1.528070678994    17.58050241   304.72375638
 Q    177 176 141     0.824984848346    23.31445057   232.08281343
 Q     53  17   3     1.927615106809   110.65168989   358.16202120
 Q    179  53  17     1.461300790392   132.03493101   126.27297150
 Q    180 179  53     0.796555082841    27.43452189   184.40069687
 Q     60  59  30     2.400499947928   127.33677767    76.16316465
 Q    182  60  59     1.468774999787   107.30199755    79.43617098
 Q    183 182  60     0.813756720402    27.17410107   344.34642039
 Q    144 143  39     4.211899808875   124.08046603   299.03308864
 Q    185 144 143     1.482464164828    29.79850946   322.71902481
 Q    185 144 143     0.822556988907    14.47185172    23.51221487
 Q     82  80  22     3.007424147007   111.73746570   157.75243863
 Q    188  82  80     1.526728528587    55.82892098   171.72920283
 Q    189 188  82     0.832225930863    24.81146813   144.06556054
 Q    187 185 186     2.468805379126    97.88253381   223.94831496
 Q    191 187 185     1.550902962793   159.54691935   222.38166863
 Q    192 191 187     0.832526275862    23.93884954    13.06415706
 Q    133 132 131     4.221729503414   102.58827475   256.58363217
 Q    194 133 132     1.583098228159   146.48287296   203.73243908
 Q    194 133 132     0.852173691216   132.72863375   174.99718687
 Q    135 134  79     3.381612041616   121.91282677    59.71393221
 Q    197 135 134     1.538863216793   104.96976731   131.90357182
 Q    197 135 134     0.861452262171    97.26526928   158.13099785
 Q    134  79  77     2.356819891294    96.93629237   249.08457815
 Q    200 134  79     1.480844353739    86.20331429   218.46357532
 Q    201 200 134     0.805977667184    27.89985261   347.17157077
 Q    153 152  61     5.202441734417   164.80227799   152.57846297
 Q    203 153 152     1.499433226256   112.79603019   290.83929751
 Q    204 203 153     0.807774721070    24.71007011    47.17071392
 Q    203 153 152     2.572353008434    91.00146823   124.42881800
 Q    206 203 153     1.478817094843    63.78330881   342.41511308
 Q    206 203 153     0.803305670340    64.19862473   311.87453461
 Q    195 194 133     3.896806384721    82.48894250   128.83071089
 Q    209 195 194     1.597904878270    82.90308335    19.08315185
 Q    209 195 194     0.853346354067   102.12731567     6.58885891
 Q    145 143  39     1.873739576355   103.15921308   324.64128997
 Q    212 145 143     1.537855649923   125.19967517    92.93441391
 Q    213 212 145     0.844274836768    24.46475215   211.38688218
 Q    104  63  62     2.634881401506   148.93892014     6.57096236
 Q    215 104  63     1.510331089530    53.33366488   275.85733005
 Q    216 215 104     0.833906469576    25.58266486    33.35984635
 Q    141 140 133     4.590348570643   117.99858669   141.69332981
 Q    218 141 140     1.473668890898    79.23940047   223.24124767
 Q    218 141 140     0.810555365166    61.02546485   201.51280259
 Q    201 200 134     3.159018835018   104.47872906    56.25721996
 Q    221 201 200     1.496161755961   121.28642688    46.31290713
 Q    222 221 201     0.822860863087    24.65478348   195.84334150
 Q    176 141 140     3.736482302915   158.89416640   203.11186751
 Q    224 176 141     1.584708175028   107.29263994   208.26499925
 Q    225 224 176     0.861858457057    24.42095234   234.20029096
 Q    159 158 121     2.368839378261   118.21019952   266.19346055
 Q    227 159 158     1.493017079608    66.59999920    94.53286810
 Q    227 159 158     0.835104783845    47.50283649   117.34749973
 Q    228 227 159     2.565891657884   131.22014554   211.48459365
 Q    230 228 227     1.501798921294    68.17034911    14.25825639
 Q    231 230 228     0.834386001800    26.32776866   337.11059965
 Q    135 134  79     3.276736181019    92.29495665   216.76195532
 Q    233 135 134     1.553608702344    80.72266294    14.39150966
 Q    233 135 134     0.837973746605    80.99452202    38.24192877
 Q     51  50  14     2.471052407376   176.74407479   148.69524840
 Q    236  51  50     1.554252231782    70.81355289   160.72407048
 Q    237 236  51     0.832225930863    23.84280269    46.05232245
 Q    197 135 134     2.713042572464   105.91216160   272.77935191
 Q    239 197 135     1.552578500431    69.59360291    56.39624537
 Q    239 197 135     0.841546195999    92.86202574    55.37061688
 Q    111 110  96     3.195590712216   119.19313510   102.79393223
 Q    242 111 110     1.502098532054   119.27699608   351.29058354
 Q    243 242 111     0.793347338812    24.93555190    92.76227002
 Q    108 107  91     2.571108710265   163.83587438   189.53246432
 Q    245 108 107     1.450517149158   103.45861097   206.53720667
 Q    245 108 107     0.802558409089    77.97213603   219.08318607
 Q     68  27  26     2.014050644845    96.10620451   239.80216921
 Q    248  68  27     1.621449968392   118.01301614   194.29247102
 Q    248  68  27     0.869597608092   139.53097010   191.25487322
 Q    126 125  82     2.625166661376   118.06146860   193.64520612
 Q    251 126 125     1.613877318758    69.51620637   225.27483292
 Q    251 126 125     0.865909926032    51.54102134   210.11744791
 Q    152  61  59     2.298260211551   109.05985528   163.77518040
 Q    254 152  61     1.507647173579    66.79991240   145.53054122
 Q    255 254 152     0.824257241400    24.42193972    17.78257135
 Q    225 224 176     2.253108963188    96.09809548    30.42914477
 Q    257 225 224     1.573562836368    84.88972311   199.61224261
 Q    257 225 224     0.841011296000    77.46064134   178.83526417
 Q     74  64  62     2.330793856179    70.65530784   329.97169371
 Q    260  74  64     1.469727865967   130.67023234   329.14867915
 Q    261 260  74     0.793221280602    23.49093247   128.01389752
 Q    230 228 227     3.901192125492   108.32607086   262.31019915
 Q    263 230 228     1.382931668594    99.86796595   187.95794280
 Q    263 230 228     0.789240140895    80.98225516   210.99677154
 Q    182  60  59     3.265838330353    99.57177727   158.84828631
 Q    266 182  60     1.681071087135    40.55315500   131.39283417
 Q    266 182  60     0.877154490384    45.53521155   102.60025515
 Q    170  55  53     3.751692951189   107.45199511   230.83500753
 Q    269 170  55     1.498999666444    83.37930272    41.63538073
 Q    270 269 170     0.840297566342    27.24116923   298.17289323
 Q    103 101 102     3.493794498822    87.92891463   192.81293140
 Q    272 103 101     1.553898323572    26.69094464   338.47311322
 Q    272 103 101     0.858894638474    47.77422229     4.37429333
 Q    266 182  60     2.801463903034   118.28724229   308.90500382
 Q    275 266 182     1.638352831352    65.15454878   255.02364445
 Q    276 275 266     0.865621164251    21.69882017     4.65855253
 Q    170  55  53     2.164832557035    69.47191222   328.52910067
 Q    278 170  55     1.561057333989    75.97828951   178.41852750
 Q    278 170  55     0.851175657547    75.97045328   202.93217195
 Q    280 278 170     2.371370911519   144.07429589    90.89553018
 Q    281 280 278     1.484385394700   116.00581591   185.76555241
 Q    281 280 278     0.823225364041   137.32250113   166.90265513
 Q    254 152  61     3.298863440641   101.97595033     0.32835272
 Q    284 254 152     1.520822146078    60.43281414    59.41624913
 Q    285 284 254     0.846522297403    26.37478042   107.30506675
 Q    118 116  71     1.825431455848   107.94511043   105.90050682
 Q    287 118 116     1.523187447427   154.71551743   335.36606294
 Q    287 118 116     0.817129120764   160.16259296    40.31717795
 Q    239 197 135     3.581633705448   105.75354901   275.26537363
 Q    290 239 197     1.382280724021    65.95668292    66.46924003
 Q    290 239 197     0.772204636091    86.50716562    86.72583285
 Q    198 197 135     2.754941015703    96.43304779   180.30600727
 Q    293 198 197     1.630766690854   117.58079910   259.23847989
 Q    294 293 198     0.870976463517    21.48098856   146.21381119
 Q    211 209 195     2.066615590767   113.26604983   286.80625623
 Q    296 211 209     1.450448206590   162.40587868   261.35498758
 Q    296 211 209     0.815720540381   168.10797252   100.29197321
 Q     63  62   5     2.642650184947    95.42889833   248.18030420
 Q    299  63  62     1.622004932175    48.82843597   330.22013779
 Q    299  63  62     0.863133825082    69.73606153   320.11809594
 Q    219 218 141     3.524613453983   116.04481289   305.85795757
 Q    302 219 218     1.466799236433   104.18954313    10.11541220
 Q    302 219 218     0.815659242576   117.56577391   344.16773804
 Q    190 189 188     2.106038936012   106.42181247   226.69459289
 Q    305 190 189     1.553994851986   141.19729648   124.99070756
 Q    305 190 189     0.845754101379   165.42874927   124.79008228
 Q    306 305 190     2.735909355224   142.27450347   321.77661211
 Q    308 306 305     1.622991065903    64.77449672    82.40488555
 Q    309 308 306     0.870172396712    22.04815312   299.88435380
 Q    123 122  32     3.230402451708   118.47514108   331.97191915
 Q    311 123 122     1.473431369287   114.49408602   146.86344265
 Q    312 311 123     0.802869852467    28.67384484    67.81777597
 Q    142 141 140     2.186275371494   103.29998841   104.88485795
 Q    314 142 141     1.514100392973   124.83586016    13.77288430
 Q    314 142 141     0.811418511004   147.61058071   355.31689585
 Q    249 248  68     2.803729658865   117.66980042   290.82431744
 Q    317 249 248     1.486068639061    69.94494914    64.76970616
 Q    317 249 248     0.828613299435    52.84362278    87.93566869
 Q    162 161  83     2.813005510126   142.71828872   233.45456853
 Q    320 162 161     1.584329511181    78.86092950    65.61060980
 Q    320 162 161     0.834565755348    91.74527832    46.98198815
 Q    164 160 159     3.590960874195   122.72942097   277.10749829
 Q    323 164 160     1.488657112971    60.41811510   157.02976507
 Q    323 164 160     0.838749068554    54.31350521   189.73567727
 Q    308 306 305     3.284448203276   138.78872709   150.73725874
 Q    326 308 306     1.597028490666    72.51041501   175.92099494
 Q    326 308 306     0.854517407664    91.26171968   190.26290120
 Q    147 146 122     3.412096129947    88.78452225   174.60630157
 Q    329 147 146     1.552353052627    43.00345887    14.86207594
 Q    330 329 147     0.833846508657    26.45280763   248.34827388
 Q    283 281 280     2.324241811860    97.75240640   185.12920209
 Q    332 283 281     1.514133415522   163.83638121   316.30494344
 Q    332 283 281     0.811726554943   167.62299123   212.30481972
 Q     91  89  78     2.615549655426   149.66584834   309.67463919
 Q    335  91  89     1.636520699533    56.13825768   197.62136003
 Q    336 335  91     0.867064011478    22.10157398   336.78344118
 Q    317 249 248     2.441536401531   140.75881629    46.27150429
 Q    338 317 249     1.611552046941    97.96619116   349.54593264
 Q    339 338 317     0.864985549012    23.61862204   271.12366868
 Q    335  91  89     2.966631085929   113.70353307   347.33393449
 Q    341 335  91     1.590628806479    58.47679737   143.53674212
 Q    341 335  91     0.841546195999    37.07007849   146.83960934
 Q     87  86  73     2.571944789454    85.28229837   254.37380934
 Q    344  87  86     1.513208511739   140.70929813   151.04596918
 Q    344  87  86     0.816333265278   116.84751205   143.22300269
 Q    111 110  96     2.370949177018   108.26116567   167.97995097
 Q    347 111 110     1.521413816159    80.21255363   299.23358789
 Q    347 111 110     0.832646383527    83.62212975   323.99423293
 Q     80  22  20     2.011094229518   122.94542512   169.13129221
 Q    350  80  22     1.503894943139   149.21842004   113.58643046
 Q    351 350  80     0.824681756801    25.17806620   147.95985091
 Q     77  11  10     1.857256040507   149.29327403   153.57338958
 Q    353  77  11     1.507149627608   134.22631365   299.51901462
 Q    353  77  11     0.844866853415   137.29571816   339.68172095
 Q    348 347 111     3.319939758490   143.07338899   133.39458302
 Q    356 348 347     1.585622905990    76.91711475    99.82644808
 Q    356 348 347     0.839344982710    95.91159460   114.22780067
 Q    167 119  76     4.114911906712   152.44355548    99.83954738
 Q    359 167 119     1.623576299408    64.45619066   343.92706116
 Q    359 167 119     0.869252552484    42.15186088   346.56566701
 Q    152  61  59     2.092844953646    71.80629437   251.91731071
 Q    362 152  61     1.630858669536   150.25408740   345.85383355
 Q    362 152  61     0.848822714116   172.78805378   347.12714005
 Q    147 146 122     2.242186432927   110.48173535    65.90524858
 Q    365 147 146     1.613288566872    87.83899288   127.93744656
 Q    366 365 147     0.857612966320    23.09409328    21.57729607
 Q     70  68  27     2.293359980465   150.11481037    91.07792199
 Q    368  70  68     1.525286858266    79.79913559   179.36002730
 Q    368  70  68     0.819939022123    66.88200267   156.19183641
 Q    136 134  79     2.014571914825   125.89418752    45.28638578
 Q    371 136 134     1.508509197851   145.25710346    56.77049831
 Q    371 136 134     0.815230028888   164.76216049    94.13887307
 Q    164 160 159     2.156803189909    74.90927809   325.31022578
 Q    374 164 160     1.492481155660    96.58958395   154.06046981
 Q    375 374 164     0.820792300159    27.24603101   293.35673901
 Q    156 155 125     2.392718119629   137.25612194    82.36977569
 Q    377 156 155     1.479222768889    87.68608287   152.84770388
 Q    378 377 156     0.819756061277    27.53997979    37.82010743
 Q    346 344  87     2.074246851269   119.54630030   298.69162678
 Q    380 346 344     1.529607792867   154.69751621    78.63627299
 Q    381 380 346     0.832466215531    23.89581902   208.71865243
 Q    352 351 350     2.141611542741    93.48957500   209.54697577
 Q    383 352 351     1.540422020097   116.38167721    51.65992440
 Q    383 352 351     0.828070045346   138.51944149    61.05006665
 Q    287 118 116     2.610000000000   102.27837649   217.67384886
 Q    386 287 118     1.474042061815   107.74235196    79.57374469
 Q    386 287 118     0.820609529557   109.24069443   107.19873603
 Q    360 359 167     2.161712284278   162.81407865    76.90419747
 Q    389 360 359     1.587891683963    79.84841462   198.49328849
 Q    390 389 360     0.855453096318    22.84657983   295.92272892
 Q    149  69  68     2.536000788643    65.25832006   186.85568127
 Q    392 149  69     1.571909666616    73.13672148   291.07612771
 Q    393 392 149     0.851528038294    23.30688006    34.92341093
 Q    133 132 131     2.070579628993   109.52428891   147.92092693
 Q    395 133 132     1.470578117612   131.43861844   256.67099337
 Q    395 133 132     0.806473806146   155.22710836   233.74720705
 Q    162 161  83     3.275332044236    78.93410288    79.07586970
 Q    398 162 161     1.567450158697   105.83752525   197.00148847
 Q    398 162 161     0.866602561732    84.94496003   212.69838303
 Q    263 230 228     2.316333309349    86.37779010    26.71169680
 Q    401 263 230     1.402355161862    82.93550204   218.96901632
 Q    402 401 263     0.793284312211    27.99445785   323.16172981
 Q     52  50  14     2.643671689148   116.51329576   193.77877901
 Q    404  52  50     1.611024518746    82.53274935   190.92904329
 Q    404  52  50     0.861974477580    68.87446620   172.79498530
 Q    131  96  95     2.430349769066   100.21272789   259.43567051
 Q    407 131  96     1.581265316131    87.44673073   161.05667577
 Q    408 407 131     0.861220064792    23.57042323   323.79241715
 Q     83  18  17     3.029356367283   158.82009817   195.76375879
 Q    410  83  18     1.571591549990   110.86396222   213.40298122
 Q    410  83  18     0.871148666991   134.18690408   198.92828660
 Q    165 164 160     2.182498568155   141.27566385   327.31114696
 Q    413 165 164     1.508310312900    77.47672197   356.38365809
 Q    414 413 165     0.836002392341    25.75380394   186.93357392
 Q    257 225 224     2.241985726984   142.46507285    71.34701025
 Q    416 257 225     1.489966442575    85.02999765   338.26887490
 Q    417 416 257     0.822070556583    26.28607815   289.23333663
 Q    205 204 203     2.993225684776    93.44999426   217.61086256
 Q    419 205 204     1.515585695367    30.05591898    25.43307925
 Q    419 205 204     0.837436564762    55.26876940    19.83511786
 Q    130 128 101     1.885762445272   138.89289902   200.55184565
 Q    422 130 128     1.523482851889   122.50183460   145.42942041
 Q    422 130 128     0.835463942968   148.47751928   139.66786259
 Q    291 290 239     2.661897819226   138.99889901   226.50737180
 Q    425 291 290     1.469183446681    69.09587157   259.76502662
 Q    426 425 291     0.817863069224    26.08501138   126.58034826
 Q    407 131  96     2.526440183341   104.44538994   309.44596276
 Q    428 407 131     1.477836256153    62.37561853    44.84401269
 Q    428 407 131     0.814432317630    51.51050137    72.18159757
 Q     86  73  71     1.955044756521   135.31480184   173.16816371
 Q    431  86  73     1.577402928868   133.25175367    29.05624115
 Q    432 431  86     0.855862138431    24.31344204   116.46661778
 Q     34  32  25     2.877881165024   122.87230801   171.09400715
 Q    434  34  32     1.484149588148    82.16031579    12.75046675
 Q    434  34  32     0.826135582093   106.68728467     2.78001989
 Q    310 309 308     1.970406049524   115.31682687   211.31238431
 Q    437 310 309     1.464889074299   132.86341257   168.83094658
 Q    437 310 309     0.811295260679   156.52743973   145.18726729
 Q    346 344  87     4.149144490133   101.06745216    53.67906471
 Q    440 346 344     1.534568343216   132.46240271   280.02915101
 Q    441 440 346     0.826377637645    24.38555571   311.84665118
 Q    419 205 204     2.619522857316   135.43049821   198.70203242
 Q    443 419 205     1.445717814790    59.03875188    17.81027624
 Q    443 419 205     0.814002456999    37.10385972   354.27843536
 Q    267 266 182     2.986117881129    93.68691302    98.09776620
 Q    446 267 266     1.535740863557   121.16317322   151.01767040
 Q    446 267 266     0.850529246999   113.57787727   122.99925729
 Q    101  59  30     2.404204650191   147.26994294    86.59359341
 Q    449 101  59     1.609658348843   134.82508928   294.84059055
 Q    450 449 101     0.864696478540    22.82228580   264.80512957
 Q    143  39  38     2.288798811604   132.57341081   203.76013590
 Q    452 143  39     1.653723072343    77.30506699   337.75453620
 Q    452 143  39     0.872066511225    65.00442225   356.47349324
 Q    340 339 338     1.980833158042   139.11157820   135.76355175
 Q    455 340 339     1.617745344608   128.12769398   216.94706177
 Q    455 340 339     0.870459648691   150.25140139   216.80639598
 Q    199 197 135     2.183048327454   103.35229772   353.34537073
 Q    458 199 197     1.522005256233   152.01868680   264.41937412
 Q    458 199 197     0.829035584279   174.02721765   329.39754331
 Q     61  59  30     2.384386713602   162.29547514   266.38517782
 Q    461  61  59     1.524532715293    64.30146122   106.86665835
 Q    462 461  61     0.831624915452    24.87703448    30.76385475
 Q    193 192 191     2.050487746854   109.54498858   119.78648790
 Q    464 193 192     1.499099729838   153.99191809   130.98608700
 Q    464 193 192     0.823468275042   173.24780135   211.54003149
 Q    187 185 186     2.098427983039   128.85683395   149.59488299
 Q    467 187 185     1.586600138661   170.83904202   352.00202356
 Q    468 467 187     0.858195781859    23.52968013   243.78301759
 Q    259 257 225     2.130117367658   125.38215482   262.91163214
 Q    470 259 257     1.521380951636   139.62094333   168.44743118
 Q    470 259 257     0.824378553821   150.55539555   124.50474944
 Q    311 123 122     2.470485782189    64.96414251   324.70545043
 Q    473 311 123     1.533818763740    71.89744184    55.78283008
 Q    474 473 311     0.834505841801    26.16686880    27.86756624
 Q     84  83  18     2.382309803531   160.23384431   224.73833522
 Q    476  84  83     1.553222456701    77.45530544   244.83477189
 Q    476  84  83     0.837914076741    57.78344983   231.56245230
 Q    358 356 348     2.165733132221   103.71545190   101.99883933
 Q    479 358 356     1.653027525482   121.77156142     1.52917236
 Q    480 479 358     0.887862601983    22.86869726   179.58654647
 Q    211 209 195     2.164185759125   106.95289792   151.59970888
 Q    482 211 209     1.497531301843   144.45447467   143.61813100
 Q    482 211 209     0.819145896651   166.75126033   185.61719155
 Q     98  29  12     1.898920746108   106.85786578   179.01016930
 Q    485  98  29     1.493653239544   147.12089647   333.92402745
 Q    485  98  29     0.818596359630   158.90724425   278.03342538
 Q    118 116  71     2.102878978924    94.77149661   333.60877762
 Q    488 118 116     1.547934107125   130.77765308   168.11792240
 Q    489 488 118     0.830301150186    24.22214515   171.99853821
 Q    152  61  59     2.806171769511    31.08761936   100.11590860
 Q    491 152  61     1.467821515035   132.68463112   177.85859728
 Q    491 152  61     0.814186710773   107.00536017   167.74750462
 Q    472 470 259     2.076342938919    87.56241786   349.99435799
 Q    494 472 470     1.549451515860   157.15356267   130.54072187
 Q    495 494 472     0.841070746133    23.55629717   249.55905881
 Q    341 335  91     2.441270161207   125.48685457   302.11086413
 Q    497 341 335     1.520328911782    86.87550099   191.94471419
 Q    497 341 335     0.824984848346    60.30848726   185.48153619
 Q    124 122  32     1.901630879009   134.81900243    71.42282307
 Q    500 124 122     1.618950277186   138.96643821   185.64019802
 Q    501 500 124     0.870976463517    23.94608035   209.67840853
 Q     92  40  38     1.990828973066    88.84029490   286.78613520
 Q    503  92  40     1.630828010552   169.70205196   317.60858532
 Q    504 503  92     0.886002257333    23.76470422   231.95409559
 Q    343 341 335     1.741780698021    97.79485596    68.25617556
 Q    506 343 341     1.576642001217   136.18274855    22.94365995
 Q    507 506 343     0.855394645763    24.85818636   189.53697668
 Q    481 480 479     2.125982125983   123.88579256   241.98944972
 Q    509 481 480     1.496395669601   125.27474774    43.62632651
 Q    509 481 480     0.834625664595   150.91854469    33.24472397
 Q    262 261 260     2.608850321502    88.64320016   131.63490131
 Q    512 262 261     1.519374871452   117.84129349    50.45824066
 Q    513 512 262     0.826196102629    25.46995305   233.61532615
 Q    421 419 205     2.106845983930   108.64263591   137.23658711
 Q    515 421 419     1.588898989867   152.00273949    39.30450418
 Q    515 421 419     0.858254041645   167.16088232   106.07006029
 Q    316 314 142     3.091439794012    97.77611799   232.83418294
 Q    518 316 314     1.483711562265    34.54862286   280.49641468
 Q    519 518 316     0.828552955459    26.44488704   182.55765642
 Q    204 203 153     2.551705312139   153.90157126   175.26370113
 Q    521 204 203     1.505290669605    60.75038681   128.14582971
 Q    522 521 204     0.837257427557    26.44900218   310.64816891
 Q     96  95   3     2.170276480083   169.76113299   306.48436685
 Q    524  96  95     1.578448605435    70.25161933   186.43233359
 Q    524  96  95     0.855453096318    60.62114722   211.51809646
 Q    335  91  89     2.220450404760   121.56349719   172.40380242
 Q    527 335  91     1.539935063566    98.31347448   181.90921241
 Q    527 335  91     0.845281018360    83.68036933   202.05941566
 Q    504 503 505     2.433762519228   168.28702106   163.58220304
 Q    530 504 505     1.560929210438    61.29889843   190.71215364
 Q    530 504 505     0.864060183089    37.24668570   177.86231155
 Q    468 467 469     2.091434914120   118.06193470   322.41017025
 Q    533 468 467     1.573689931340   137.48508701   205.76452137
 Q    533 468 467     0.849352694703   113.71034552   212.60615911
 Q    265 263 230     2.164924940962   107.61607768    99.25649210
 Q    536 265 263     1.437845610627   146.90424270    84.95695388
 Q    537 536 265     0.794040301244    28.61044274   133.09546015
 Q    222 221 201     2.331887647379   112.78760512    25.33250109
 Q    539 222 221     1.514793715329    85.94963792   154.64595905
 Q    539 222 221     0.824984848346    61.24703482   146.06886876
 Q     95   3   1     1.912171540422    94.77270944   345.72382440
 Q    542  95   3     1.582087228948   149.46197235   324.05581773
 Q    542  95   3     0.853814968245   166.15397637     7.44494993
 Q    199 197 135     1.855101075413    90.82105866   134.53118778
 Q    545 199 197     1.501798921294   138.83999575    51.17684123
 Q    545 199 197     0.831504660239   152.51315092     9.94359263
 Q    292 290 239     3.498728340412    84.73537042   162.20243820
 Q    548 292 290     1.613009609395    26.03074874   180.40182731
 Q    548 292 290     0.865390085453    48.72593504   189.50606587
 Q    154 153 152     2.213255520721    93.64773765   145.62870281
 Q    551 154 153     1.515090756358   154.51096136   247.52401627
 Q    552 551 154     0.820853214649    25.57647529   249.69410134
 Q    337 336 335     2.203043349551    80.12178389   249.48513849
 Q    554 337 336     1.616848786993   146.35771853    73.72151816
 Q    554 337 336     0.858894638474   166.43517067    94.83220501
 Q    223 222 221     2.325231171303   102.89834837   146.08045098
 Q    557 223 222     1.533003587732   122.44757465   160.05603062
 Q    557 223 222     0.837973746605   140.82020046   183.81338290
 Q    247 245 108     2.264354212574   106.74235128    57.97257177
 Q    560 247 245     1.536294242650   165.87246329   146.77082348
 Q    560 247 245     0.823225364041   151.50773266    88.10672457
 Q     76  74  64     2.046216019877   137.93422100    56.90223975
 Q    563  76  74     1.525057375970    88.38038648   207.84580451
 Q    564 563  76     0.838868285251    25.64499228   304.03550324
 Q    398 162 161     2.388388578100   156.47895832   290.55953753
 Q    566 398 162     1.541265713626    93.99089674   240.11288524
 Q    567 566 398     0.848881617188    24.85137927   252.48310843
 Q     71  23   9     2.117498524203    72.13304668   140.52175414
 Q    569  71  23     1.529869275461   138.98709871   204.47112731
 Q    569  71  23     0.844156383616   159.35392207   240.77760063
 Q    561 560 562     2.042278139725   120.31955201   181.75704611
 Q    572 561 560     1.583571911850    77.64125095   123.00613184
 Q    573 572 561     0.851175657547    23.78653261    65.04486929
 Q    222 221 201     2.362244695200    90.80573069   320.78436367
 Q    575 222 221     1.584960567333    61.43055500   289.48336355
 Q    575 222 221     0.850294066779    77.86908617   271.45786314
 Q    113 110  96     2.157220433799   148.01524716   233.54945461
 Q    578 113 110     1.489765082152    68.17856961   130.10153874
 Q    579 578 113     0.811110350076    24.38131167   268.66708782
 Q    298 296 297     2.144830995673   101.88757463   191.06821024
 Q    581 298 296     1.551966494484   164.04017593   178.94130022
 Q    581 298 296     0.845221864365   171.46897209   356.09533210
 Q    440 346 344     2.285825890132    30.07334426   106.05453205
 Q    584 440 346     1.562113952309    73.85512129   229.95527886
 Q    584 440 346     0.860232526704    63.72045524   204.60879670
 Q    359 167 119     2.125841010048   123.56639119   226.52220591
 Q    587 359 167     1.513439790676    71.09529402   255.79600929
 Q    587 359 167     0.817129120764    60.94554026   231.16980976
 Q    492 491 152     2.205674500011   111.60158609   212.06308415
 Q    590 492 491     1.574134682929   137.79275716    77.05215704
 Q    591 590 492     0.827586853448    23.14278208   298.42262043
 Q    210 209 195     2.391777581633   148.14746402   141.50412911
 Q    593 210 209     1.525975098093    83.69064250   242.36704642
 Q    594 593 210     0.828673639016    25.00624152   317.17803802
 Q    172 171 170     1.975879550985   114.64131907   117.74769340
 Q    596 172 171     1.439895829565   138.10568315   123.62951596
 Q    597 596 172     0.810308583195    28.03009833   185.50444044
 Q    183 182  60     2.000324973598   106.29377348    20.11109566
 Q    599 183 182     1.525811259626   112.19969981   123.54791384
 Q    599 183 182     0.829698740508   132.12396585   141.81024423
 Q    315 314 142     2.638124333689   150.31306621    87.64092230
 Q    602 315 314     1.415485782338    67.21783036   281.08917411
 Q    602 315 314     0.802122185206    42.20464196   262.59833549
 Q    446 267 266     2.216957374421    82.18209264   308.54164236
 Q    605 446 267     1.598155186457    67.12075660   254.64958960
 Q    605 446 267     0.848704895709    55.25641798   278.71949593
 Q    566 398 162     2.029630508245    54.03383243     1.12070106
 Q    608 566 398     1.560256389187    91.45483050   144.41203585
 Q    609 608 566     0.831564790019    24.09573938    37.28125382
 Q    361 359 167     1.882843594142   117.50282062   328.15736684
 Q    611 361 359     1.532775260761   127.83932971   241.12040585
 Q    612 611 361     0.834745470188    24.39989004   175.05229262
 Q    289 287 118     2.322864610777    95.26584130    29.47024041
 Q    614 289 287     1.559583277674   158.37415000   102.71953193
 Q    614 289 287     0.846522297403   161.49609205   174.23572756
 Q    199 197 135     2.234994407152    79.64722304    55.14380179
 Q    617 199 197     1.513737097385   159.47372468   276.68186308
 Q    617 199 197     0.817679643870   156.69449793   205.05048531
 Q    265 263 230     2.180779677088   117.80656716    11.20558154
 Q    620 265 263     1.507713500636   159.45180387   146.93861569
 Q    620 265 263     0.817679643870   155.23603768    74.85696145
 Q    475 474 473     2.444504039678    99.81084941    93.58265269
 Q    623 475 474     1.580379701211   144.90225827   222.54097254
 Q    623 475 474     0.853697838817   166.83244466   198.33220453
 Q    328 326 308     2.316592324946   105.59864180    79.36585081
 Q    626 328 326     1.531731046888   129.05033620   333.24663138
 Q    627 626 328     0.839106667832    25.65282184   135.23848559
 Q    109 108 107     2.203587983267   111.75238920   144.44241463
 Q    629 109 108     1.582213639178   152.46781153   108.48068756
 Q    629 109 108     0.832406150866   173.23253606    56.25626451
 Q    424 422 130     2.021954499983   121.60980817   231.34244488
 Q    632 424 422     1.506353212231   131.82499425   299.56467542
 Q    632 424 422     0.817129120764   150.54934466   332.76998534
 Q    634 632 424     2.107178207936    87.64006676    85.88949519
 Q    635 634 632     1.519210321187   156.04913145    88.46537746
 Q    635 634 632     0.836002392341   175.30698209   203.44172347
 Q    562 560 247     2.298651778761    92.92311858   347.33221090
 Q    638 562 560     1.552417469626   163.06921481   343.59067694
 Q    638 562 560     0.850940655980   161.61699914   251.85786350
 Q    410  83  18     2.851490838141   130.18453604    15.79426465
 Q    641 410  83     1.479729705048    56.55636701   253.13442581
 Q    641 410  83     0.820304821393    68.06442471   281.24508105

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.078870533500     0.00000000     0.00000000
 H      1   2   0     2.051549912978   121.39216219     0.00000000
 C      1   2   3     2.765141402238   108.06636562   229.75877252
 H      4   1   2     2.092482407656   108.44734997    87.33198934
 H      4   1   2     2.070263762529   114.35980382   204.17326401
 C      4   1   2     2.856738442237   108.05302341   324.27368224
 H      7   4   1     2.036086736216   108.59545627   331.66575074
 H      7   4   1     2.147730076440   107.98502857   201.29963385
 C      7   4   1     3.069627297055   110.27918647    82.53244538
 H     10   7   4     2.092226399530   109.08372955    56.25596071
 H     10   7   4     2.015727560734   111.52732032   295.98959766
 O     10   7   4     2.718776775730   111.57594024   173.53135898
 H     13  10   7     1.903377340864   111.20284133    56.01466375
 O      1   2   3     2.723960089402   110.90032047   115.73151726
 H     15   1   2     1.849519675637   110.71396742   315.15486318
 O      3   1   2     4.979204244208   146.07978942   167.62679249
 H     17   3   1     1.859820804428    96.51652860   107.55519234
 H     17   3   1     1.850484827127   104.43757251     2.95310472
 O     15   1   2     5.697923848721   141.94584523    76.58396926
 H     20  15   1     1.748890234874     9.05765819    31.52713702
 H     20  15   1     1.878448612386    99.26393785   177.99621632
 O      9   7   4     6.182870873059   167.35185940     8.84687152
 H     23   9   7     1.871019744273    59.42696444   221.05616411
 H     23   9   7     1.749502698642   149.36529968   300.21163433
 O     12  10   7     4.848353787526   140.81336876   178.84177394
 H     26  12  10     1.901594141366   157.17016184    91.59185010
 H     26  12  10     1.874356852489    61.35027813    62.73762708
 O     12  10   7     5.444772910962   116.93144241   294.24361794
 H     29  12  10     1.761707260271   129.73968576   298.59970419
 H     29  12  10     1.940169959106   104.81903891    61.91546419
 O     25  23   9     3.589733632420   167.73369733   232.74463999
 H     32  25  23     1.816694290392   123.56990892    92.14474167
 H     32  25  23     1.816989120551    89.23456456   341.07387959
 O      6   4   1     5.735964773769   149.93396947   261.19058221
 H     35   6   4     1.794145441682    56.01418543   275.51332118
 H     35   6   4     1.823659152709    50.19042493   116.27316277
 O     24  23   9     3.228723051438   164.48367359   249.88830481
 H     38  24  23     1.904127662107   119.08975674    44.87926683
 H     38  24  23     1.743982781539   130.75631500   188.93706895
 O     31  29  12     3.541157192245   161.55641230   212.44269413
 H     41  31  29     1.834981487004   114.67031557   108.52220570
 H     41  31  29     1.805257264867    92.12570884   219.81251386
 O     36  35   6     3.514433387549   156.17283675   139.25721186
 H     44  36  35     1.824540123876   111.00384301   159.13571436
 H     44  36  35     1.730931373154   132.48834812   297.62537639
 O     16  15   1     3.523515871475   173.13245398   173.17891402
 H     47  16  15     1.765149877891   114.72618859   170.21485215
 H     47  16  15     1.822973658574    97.08003241    62.15076648
 O     14  13  10     3.835632022923   147.70282133   183.69520083
 H     50  14  13     1.800900082449    99.08714122   286.33603195
 H     50  14  13     1.781561800403    79.21108738    36.01250518
 O     17   3   1     5.354164760256   111.19771681   277.21293265
 H     53  17   3     1.813644905618    32.95121429   212.92033936
 H     53  17   3     1.893030266065   128.81393781   195.49678742
 O     37  35   6     3.273701689987   167.74392014   187.17769086
 H     56  37  35     1.792153937636   102.85054994   173.74427705
 H     56  37  35     1.803674052753   111.71605479   295.13003558
 O     30  29  12     3.764066927794   155.36449812   216.40364885
 H     59  30  29     1.876356268591   104.38952001   200.18324502
 H     59  30  29     1.834105531117   135.55590981    66.48293040
 O      5   4   1     5.205535253311   122.30031422   352.57515694
 H     62   5   4     1.786765789334    76.72214250   199.65967179
 H     62   5   4     1.928724517897   120.02002175   298.09617295
 O     28  26  12     3.956393383652   121.34404635   232.58186742
 H     65  28  26     1.793747317758   106.90566842   212.93669138
 H     65  28  26     1.850774274429   109.34996569   322.23645717
 O     27  26  12     3.678224617018   155.75506421    89.98768637
 H     68  27  26     1.801693081203   111.85757866     8.96224509
 H     68  27  26     1.824148633662   103.52767681   113.75568047
 O     23   9   7     5.426311657723    65.57736046    91.48886349
 H     71  23   9     1.873118049177    24.61971833   346.83000396
 H     71  23   9     1.814629138016   117.66618647    43.73222962
 O     64  62   5     3.435925395687   179.08626057   165.10041343
 H     74  64  62     1.787664941847   100.08872236   171.42428971
 H     74  64  62     1.837898324781   118.77014304    61.61584742
 O     11  10   7     5.827561215789   162.06728944   110.12808274
 H     77  11  10     1.832352363091    45.55500811    91.38456926
 H     77  11  10     1.776342565886    89.17377537   338.31033189
 O     22  20  15     3.397042257472   169.37972968   224.21137182
 H     80  22  20     1.811181984650    95.49550200    51.30085272
 H     80  22  20     1.747358136258   112.22793812   304.78039573
 O     18  17   3     4.462395307362   131.57747746   242.91829188
 H     83  18  17     1.867772272771    82.07250571   154.17461834
 H     83  18  17     1.822875709798    86.54435486    51.69252990
 O     73  71  23     4.081808449270   148.89802072   184.59573691
 H     86  73  71     1.792054304339    83.94689075   295.39090716
 H     86  73  71     1.897740475551    94.18767375    38.31626010
 O     78  77  11     3.817340340173   150.99190160   226.59323814
 H     89  78  77     1.888686498569   141.83229661   136.30165933
 H     89  78  77     1.899715280971   100.38321358   344.13471391
 O     40  38  24     4.605545999794   142.55024021   223.16921748
 H     92  40  38     1.819346041815    83.86650432    60.48579342
 H     92  40  38     1.778150957632   117.28033245   166.17898299
 O      3   1   2     5.458986743611   134.36812283    49.06336876
 H     95   3   1     1.895198416372   159.68333612   118.78319342
 H     95   3   1     1.793846857023    47.53982601   143.28519774
 O     29  12  10     5.164210442083    87.27456204   168.69762171
 H     98  29  12     1.807629483058   107.79525845    30.85949136
 H     98  29  12     1.836634930495     8.76331811   176.16969227
 O     59  30  29     5.408447697008    86.16989360   309.29491381
 H    101  59  30     1.807234329598    97.84931741   316.49356221
 H    101  59  30     1.917210750455    12.01910442    48.69789208
 Q     63  62   5     4.253605203340   143.01282479   124.43419290
 Q    104  63  62     2.971260094627    90.29464279   188.27904188
 Q    105 104  63     1.615688216691    24.74276391   333.35090694
 Q     91  89  78     9.257633128234   155.70845359   142.86446207
 Q    107  91  89     2.774746085825    38.57543298   311.39585737
 Q    108 107  91     1.539981874679    26.00845760    32.74510322
 Q     96  95   3     8.596197807600    99.71576355    89.33392318
 Q    110  96  95     2.803553773259   109.64643172   188.12980971
 Q    111 110  96     1.565053797259    26.76962573     9.55044085
 Q    110  96  95     4.584757571142   135.87922473   356.16473565
 Q    113 110  96     2.772042093545    65.87559268    28.03426616
 Q    114 113 110     1.550151458767    28.14736281    64.99212350
 Q     71  23   9     6.039471301284   121.92179615   207.23735935
 Q    116  71  23     2.757576021707   141.46383051   225.41362913
 Q    116  71  23     1.525419897462   122.97155008   254.35909224
 Q     76  74  64     8.853220719410   157.17703223   209.45316444
 Q    119  76  74     2.764753937596    34.33240573   214.50484258
 Q    119  76  74     1.536499586644    49.76040621   249.46349771
 Q     32  25  23     9.804200776687    93.25621185   226.66289944
 Q    122  32  25     3.114610360144    82.80018659   298.84009343
 Q    122  32  25     1.670778681340    78.19659828   320.37848556
 Q     82  80  22     4.576454774670   160.93683407   339.69928624
 Q    125  82  80     3.083266411951    79.42435673   253.54487439
 Q    125  82  80     1.653807297484    65.73767603   236.13024293
 Q    101  59  30     6.820707256554    91.31574335   203.90286922
 Q    128 101  59     3.019425208663    11.24321556   151.74773534
 Q    128 101  59     1.621754996999    32.99713314   178.32123902
 Q     96  95   3     8.213050667697   132.00761365   264.63423314
 Q    131  96  95     3.028636195145    47.54729414    57.93350297
 Q    132 131  96     1.618007308316    21.42646033   137.26676229
 Q     79  77  11     6.370507563404    91.91693109   175.19494534
 Q    134  79  77     2.909196404697   109.87068994    38.23152284
 Q    134  79  77     1.590179558488    89.70713325    52.59023072
 Q     71  23   9     3.275119467082   114.68905133   251.45767915
 Q    137  71  23     2.834715179825   132.91102341   337.03809050
 Q    138 137  71     1.578119334594    27.20833567   221.51932665
 Q    133 132 131    10.003525487555   114.19213326   114.98376082
 Q    140 133 132     2.935955783391    73.70303855   284.12523343
 Q    141 140 133     1.582187241675    25.17895542     3.72401106
 Q     39  38  24    11.971858770393   129.51378420   276.94482851
 Q    143  39  38     2.827904285903    83.84183221    19.29765427
 Q    143  39  38     1.567789508825    74.44787375   354.54301193
 Q    122  32  25     9.337369933089    64.89974076   101.46146559
 Q    146 122  32     2.913734648364    29.01555592   317.69869104
 Q    147 146 122     1.586694906768    27.40889305   265.25597136
 Q     69  68  27     4.957965809911   123.58722358   165.83177283
 Q    149  69  68     2.708907747291   107.18964316   345.95185083
 Q    149  69  68     1.491567433455   127.01840661     6.86893609
 Q     61  59  30     9.314298897479   119.40542226   100.87783531
 Q    152  61  59     2.966388532297    96.79546495   338.46215749
 Q    153 152  61     1.591638593574    24.68626214   359.43705338
 Q    125  82  80     8.278920171191   154.16705601   342.84492126
 Q    155 125  82     2.943851253922    25.62045959    58.51888763
 Q    155 125  82     1.590628634904    41.66750005    25.19949272
 Q    121 119  76     8.017540335694   140.58520582   178.05064408
 Q    158 121 119     2.874496456060    84.49870346   155.69932618
 Q    159 158 121     1.565852206856    26.17127476   106.95229742
 Q     83  18  17     6.262068838222   100.45230378   304.43164022
 Q    161  83  18     3.066077012597   150.12335252    88.95594199
 Q    162 161  83     1.642649265407    24.43855504   295.83721639
 Q    160 159 158     5.644748296493   134.28166287   186.09113280
 Q    164 160 159     2.774810434478   135.68108060   142.16313447
 Q    165 164 160     1.538938015634    26.19316334    20.88119977
 Q    119  76  74     5.980916043123    66.24988301    53.02373996
 Q    167 119  76     2.858050692966    95.82490189   218.84057588
 Q    168 167 119     1.555211313779    27.16459843   318.86442410
 Q     55  53  17     4.736921885467    92.25037643   274.84045125
 Q    170  55  53     3.080543419954   109.59640151   104.82369991
 Q    171 170  55     1.671312937319    23.45645693   122.85377523
 Q    115 114 113     6.084624708416   118.91805023   150.39135114
 Q    173 115 114     2.773845047943    29.09702981   178.56247102
 Q    173 115 114     1.538125635493    56.77475319   183.81136121
 Q    141 140 133     6.407063438053   128.22750570   317.53115976
 Q    176 141 140     2.887635096573    17.58050241   304.72375638
 Q    177 176 141     1.558995428008    23.31445057   232.08281343
 Q     53  17   3     3.642664643479   110.65168989   358.16202120
 Q    179  53  17     2.761458293123   132.03493101   126.27297150
 Q    180 179  53     1.505270957153    27.43452189   184.40069687
 Q     60  59  30     4.536287486075   127.33677767    76.16316465
 Q    182  60  59     2.775582501948   107.30199755    79.43617098
 Q    183 182  60     1.537777341198    27.17410107   344.34642039
 Q    144 143  39     7.959337142289   124.08046603   299.03308864
 Q    185 144 143     2.801451274878    29.79850946   322.71902481
 Q    185 144 143     1.554407438577    14.47185172    23.51221487
 Q     82  80  22     5.683208006385   111.73746570   157.75243863
 Q    188  82  80     2.885098799873    55.82892098   171.72920283
 Q    189 188  82     1.572679090878    24.81146813   144.06556054
 Q    187 185 186     4.665366044499    97.88253381   223.94831496
 Q    191 187 185     2.930781859966   159.54691935   222.38166863
 Q    192 191 187     1.573246660672    23.93884954    13.06415706
 Q    133 132 131     7.977912572949   102.58827475   256.58363217
 Q    194 133 132     2.991622094316   146.48287296   203.73243908
 Q    194 133 132     1.610374894930   132.72863375   174.99718687
 Q    135 134  79     6.390320649824   121.91282677    59.71393221
 Q    197 135 134     2.908030037305   104.96976731   131.90357182
 Q    197 135 134     1.627908852951    97.26526928   158.13099785
 Q    134  79  77     4.453744141524    96.93629237   249.08457815
 Q    200 134  79     2.798390275530    86.20331429   218.46357532
 Q    201 200 134     1.523077061035    27.89985261   347.17157077
 Q    153 152  61     9.831190105730   164.80227799   152.57846297
 Q    203 153 152     2.833518153726   112.79603019   290.83929751
 Q    204 203 153     1.526473000727    24.71007011    47.17071392
 Q    203 153 152     4.861042705709    91.00146823   124.42881800
 Q    206 203 153     2.794559311414    63.78330881   342.41511308
 Q    206 203 153     1.518027718768    64.19862473   311.87453461
 Q    195 194 133     7.363896864038    82.48894250   128.83071089
 Q    209 195 194     3.019602607988    82.90308335    19.08315185
 Q    209 195 194     1.612590906567   102.12731567     6.58885891
 Q    145 143  39     3.540854645601   103.15921308   324.64128997
 Q    212 145 143     2.906126011858   125.19967517    92.93441391
 Q    213 212 145     1.595448223253    24.46475215   211.38688218
 Q    104  63  62     4.979204244208   148.93892014     6.57096236
 Q    215 104  63     2.854112130758    53.33366488   275.85733005
 Q    216 215 104     1.575854848803    25.58266486    33.35984635
 Q    141 140 133     8.674501657751   117.99858669   141.69332981
 Q    218 141 140     2.784830615876    79.23940047   223.24124767
 Q    218 141 140     1.531727656545    61.02546485   201.51280259
 Q    201 200 134     5.969680450083   104.47872906    56.25721996
 Q    221 201 200     2.827335970813   121.28642688    46.31290713
 Q    222 221 201     1.554981677556    24.65478348   195.84334150
 Q    176 141 140     7.060928256754   158.89416640   203.11186751
 Q    224 176 141     2.994664452989   107.29263994   208.26499925
 Q    225 224 176     1.628676450041    24.42095234   234.20029096
 Q    159 158 121     4.476457680162   118.21019952   266.19346055
 Q    227 159 158     2.821393393725    66.59999920    94.53286810
 Q    227 159 158     1.578119334594    47.50283649   117.34749973
 Q    228 227 159     4.848832522714   131.22014554   211.48459365
 Q    230 228 227     2.837988669464    68.17034911    14.25825639
 Q    231 230 228     1.576761033380    26.32776866   337.11059965
 Q    135 134  79     6.192133995237    92.29495665   216.76195532
 Q    233 135 134     2.935894966708    80.72266294    14.39150966
 Q    233 135 134     1.583540888500    80.99452202    38.24192877
 Q     51  50  14     4.669612312508   176.74407479   148.69524840
 Q    236  51  50     2.937111061104    70.81355289   160.72407048
 Q    237 236  51     1.572679090878    23.84280269    46.05232245
 Q    197 135 134     5.126907451625   105.91216160   272.77935191
 Q    239 197 135     2.933948167228    69.59360291    56.39624537
 Q    239 197 135     1.590291839481    92.86202574    55.37061688
 Q    111 110  96     6.038791282190   119.19313510   102.79393223
 Q    242 111 110     2.838554851748   119.27699608   351.29058354
 Q    243 242 111     1.499209199430    24.93555190    92.76227002
 Q    108 107  91     4.858691322940   163.83587438   189.53246432
 Q    245 108 107     2.741080164464   103.45861097   206.53720667
 Q    245 108 107     1.516615599654    77.97213603   219.08318607
 Q     68  27  26     3.806004138604    96.10620451   239.80216921
 Q    248  68  27     3.064096380117   118.01301614   194.29247102
 Q    248  68  27     1.643301326008   139.53097010   191.25487322
 Q    126 125  82     4.960846045901   118.06146860   193.64520612
 Q    251 126 125     3.049786146199    69.51620637   225.27483292
 Q    251 126 125     1.636332616844    51.54102134   210.11744791
 Q    152  61  59     4.343082384320   109.05985528   163.77518040
 Q    254 152  61     2.849040264644    66.79991240   145.53054122
 Q    255 254 152     1.557620450147    24.42193972    17.78257135
 Q    225 224 176     4.257758890309    96.09809548    30.42914477
 Q    257 225 224     2.973602815253    84.88972311   199.61224261
 Q    257 225 224     1.589281024975    77.46064134   178.83526417
 Q     74  64  62     4.404562062804    70.65530784   329.97169371
 Q    260  74  64     2.777383158070   130.67023234   329.14867915
 Q    261 260  74     1.498970983936    23.49093247   128.01389752
 Q    230 228 227     7.372184712990   108.32607086   262.31019915
 Q    263 230 228     2.613362115569    99.86796595   187.95794280
 Q    263 230 228     1.491447720189    80.98225516   210.99677154
 Q    182  60  59     6.171540042029    99.57177727   158.84828631
 Q    266 182  60     3.176763966338    40.55315500   131.39283417
 Q    266 182  60     1.657581763964    45.53521155   102.60025515
 Q    170  55  53     7.089672216310   107.45199511   230.83500753
 Q    269 170  55     2.832698844419    83.37930272    41.63538073
 Q    270 269 170     1.587932271387    27.24116923   298.17289323
 Q    103 101 102     6.602314770975    87.92891463   192.81293140
 Q    272 103 101     2.936442271511    26.69094464   338.47311322
 Q    272 103 101     1.623075644610    47.77422229     4.37429333
 Q    266 182  60     5.293999550800   118.28724229   308.90500382
 Q    275 266 182     3.096038161990    65.15454878   255.02364445
 Q    276 275 266     1.635786936161    21.69882017     4.65855253
 Q    170  55  53     4.090940658593    69.47191222   328.52910067
 Q    278 170  55     2.949970840588    75.97828951   178.41852750
 Q    278 170  55     1.608488884624    75.97045328   202.93217195
 Q    280 278 170     4.481241584719   144.07429589    90.89553018
 Q    281 280 278     2.805081873176   116.00581591   185.76555241
 Q    281 280 278     1.555670484535   137.32250113   166.90265513
 Q    254 152  61     6.233948456017   101.97595033     0.32835272
 Q    284 254 152     2.873937354489    60.43281414    59.41624913
 Q    285 284 254     1.599695308349    26.37478042   107.30506675
 Q    118 116  71     3.449565527798   107.94511043   105.90050682
 Q    287 118 116     2.878407126264   154.71551743   335.36606294
 Q    287 118 116     1.544150254295   160.16259296    40.31717795
 Q    239 197 135     6.768306815318   105.75354901   275.26537363
 Q    290 239 197     2.612132008598    65.95668292    66.46924003
 Q    290 239 197     1.459255281556    86.50716562    86.72583285
 Q    198 197 135     5.206084034785    96.43304779   180.30600727
 Q    293 198 197     3.081702434036   117.58079910   259.23847989
 Q    294 293 198     1.645906985138    21.48098856   146.21381119
 Q    211 209 195     3.905337490641   113.26604983   286.80625623
 Q    296 211 209     2.740949881892   162.40587868   261.35498758
 Q    296 211 209     1.541488423135   168.10797252   100.29197321
 Q     63  62   5     4.993885117306    95.42889833   248.18030420
 Q    299  63  62     3.065145109680    48.82843597   330.22013779
 Q    299  63  62     1.631086546328    69.73606153   320.11809594
 Q    219 218 141     6.660554155963   116.04481289   305.85795757
 Q    302 219 218     2.771848850303   104.18954313    10.11541220
 Q    302 219 218     1.541372587071   117.56577391   344.16773804
 Q    190 189 188     3.979836816438   106.42181247   226.69459289
 Q    305 190 189     2.936624683778   141.19729648   124.99070756
 Q    305 190 189     1.598243628248   165.42874927   124.79008228
 Q    306 305 190     5.170119408606   142.27450347   321.77661211
 Q    308 306 305     3.067008632357    64.77449672    82.40488555
 Q    309 308 306     1.644387519084    22.04815312   299.88435380
 Q    123 122  32     6.104575936076   118.47514108   331.97191915
 Q    311 123 122     2.784381765082   114.49408602   146.86344265
 Q    312 311 123     1.517204142344    28.67384484    67.81777597
 Q    142 141 140     4.131461705460   103.29998841   104.88485795
 Q    314 142 141     2.861235081981   124.83586016    13.77288430
 Q    314 142 141     1.533358765792   147.61058071   355.31689585
 Q    249 248  68     5.298281208808   117.66980042   290.82431744
 Q    317 249 248     2.808262744034    69.94494914    64.76970616
 Q    317 249 248     1.565852206856    52.84362278    87.93566869
 Q    162 161  83     5.315810027350   142.71828872   233.45456853
 Q    320 162 161     2.993948882022    78.86092950    65.61060980
 Q    320 162 161     1.577100718357    91.74527832    46.98198815
 Q    164 160 159     6.785932609855   122.72942097   277.10749829
 Q    323 164 160     2.813154250830    60.41811510   157.02976507
 Q    323 164 160     1.585006034648    54.31350521   189.73567727
 Q    308 306 305     6.206707605241   138.78872709   150.73725874
 Q    326 308 306     3.017946475429    72.51041501   175.92099494
 Q    326 308 306     1.614803877152    91.26171968   190.26290120
 Q    147 146 122     6.447927228213    88.78452225   174.60630157
 Q    329 147 146     2.933522132621    43.00345887    14.86207594
 Q    330 329 147     1.575741539089    26.45280763   248.34827388
 Q    283 281 280     4.392180493425    97.75240640   185.12920209
 Q    332 283 281     2.861297485555   163.83638121   316.30494344
 Q    332 283 281     1.533940884474   167.62299123   212.30481972
 Q     91  89  78     4.942672538428   149.66584834   309.67463919
 Q    335  91  89     3.092575934611    56.13825768   197.62136003
 Q    336 335  91     1.638513522272    22.10157398   336.78344118
 Q    317 249 248     4.613835144893   140.75881629    46.27150429
 Q    338 317 249     3.045392019279    97.96619116   349.54593264
 Q    339 338 317     1.634585797433    23.61862204   271.12366868
 Q    335  91  89     5.606120292783   113.70353307   347.33393449
 Q    341 335  91     3.005852824971    58.47679737   143.53674212
 Q    341 335  91     1.590291839481    37.07007849   146.83960934
 Q     87  86  73     4.860271283634    85.28229837   254.37380934
 Q    344  87  86     2.859549670706   140.70929813   151.04596918
 Q    344  87  86     1.542646305386   116.84751205   143.22300269
 Q    111 110  96     4.480444622009   108.26116567   167.97995097
 Q    347 111 110     2.875055448905    80.21255363   299.23358789
 Q    347 111 110     1.573473631265    83.62212975   323.99423293
 Q     80  22  20     3.800417323298   122.94542512   169.13129221
 Q    350  80  22     2.841949576722   149.21842004   113.58643046
 Q    351 350  80     1.558422667995    25.17806620   147.95985091
 Q     77  11  10     3.509705277129   149.29327403   153.57338958
 Q    353  77  11     2.848100039021   134.22631365   299.51901462
 Q    353  77  11     1.596566972583   137.29571816   339.68172095
 Q    348 347 111     6.273776924662   143.07338899   133.39458302
 Q    356 348 347     2.996393043993    76.91711475    99.82644808
 Q    356 348 347     1.586132149202    95.91159460   114.22780067
 Q    167 119  76     7.776056568897   152.44355548    99.83954738
 Q    359 167 119     3.068114563407    64.45619066   343.92706116
 Q    359 167 119     1.642649265407    42.15186088   346.56566701
 Q    152  61  59     3.954903803149    71.80629437   251.91731071
 Q    362 152  61     3.081876248554   150.25408740   345.85383355
 Q    362 152  61     1.604042465932   172.78805378   347.12714005
 Q    147 146 122     4.237118299425   110.48173535    65.90524858
 Q    365 147 146     3.048673566374    87.83899288   127.93744656
 Q    366 365 147     1.620653635244    23.09409328    21.57729607
 Q     70  68  27     4.333822289574   150.11481037    91.07792199
 Q    368  70  68     2.882374437793    79.79913559   179.36002730
 Q    368  70  68     1.549460198328    66.88200267   156.19183641
 Q    136 134  79     3.806989196108   125.89418752    45.28638578
 Q    371 136 134     2.850669254439   145.25710346    56.77049831
 Q    371 136 134     1.540561490746   164.76216049    94.13887307
 Q    164 160 159     4.075767353695    74.90927809   325.31022578
 Q    374 164 160     2.820380644236    96.58958395   154.06046981
 Q    375 374 164     1.551072660131    27.24603101   293.35673901
 Q    156 155 125     4.521581961769   137.25612194    82.36977569
 Q    377 156 155     2.795325924261    87.68608287   152.84770388
 Q    378 377 156     1.549114452435    27.53997979    37.82010743
 Q    346 344  87     3.919758483047   119.54630030   298.69162678
 Q    380 346 344     2.890539820831   154.69751621    78.63627299
 Q    381 380 346     1.573133163095    23.89581902   208.71865243
 Q    352 351 350     4.047059301024    93.48957500   209.54697577
 Q    383 352 351     2.910975748645   116.38167721    51.65992440
 Q    383 352 351     1.564825605408   138.51944149    61.05006665
 Q    287 118 116     4.932185209534   102.27837649   217.67384886
 Q    386 287 118     2.785535806711   107.74235196    79.57374469
 Q    386 287 118     1.550727273749   109.24069443   107.19873603
 Q    360 359 167     4.085044197619   162.81407865    76.90419747
 Q    389 360 359     3.000680413022    79.84841462   198.49328849
 Q    390 389 360     1.616572072456    22.84657983   295.92272892
 Q    149  69  68     4.792346965944    65.25832006   186.85568127
 Q    392 149  69     2.970478777167    73.13672148   291.07612771
 Q    393 392 149     1.609154787730    23.30688006    34.92341093
 Q    133 132 131     3.912828437273   109.52428891   147.92092693
 Q    395 133 132     2.778989900825   131.43861844   256.67099337
 Q    395 133 132     1.524014627797   155.22710836   233.74720705
 Q    162 161  83     6.189480561263    78.93410288    79.07586970
 Q    398 162 161     2.962051528509   105.83752525   197.00148847
 Q    398 162 161     1.637641508628    84.94496003   212.69838303
 Q    263 230 228     4.377235589549    86.37779010    26.71169680
 Q    401 263 230     2.650067198409    82.93550204   218.96901632
 Q    402 401 263     1.499090096415    27.99445785   323.16172981
 Q     52  50  14     4.995815480490   116.51329576   193.77877901
 Q    404  52  50     3.044395135462    82.53274935   190.92904329
 Q    404  52  50     1.628895697057    68.87446620   172.79498530
 Q    131  96  95     4.592695473174   100.21272789   259.43567051
 Q    407 131  96     2.988158392557    87.44673073   161.05667577
 Q    408 407 131     1.627470063494    23.57042323   323.79241715
 Q     83  18  17     5.724653896216   158.82009817   195.76375879
 Q    410  83  18     2.969877623866   110.86396222   213.40298122
 Q    410  83  18     1.646232402543   134.18690408   198.92828660
 Q    165 164 160     4.124324581489   141.27566385   327.31114696
 Q    413 165 164     2.850293416350    77.47672197   356.38365809
 Q    414 413 165     1.579815568828    25.75380394   186.93357392
 Q    257 225 224     4.236739020160   142.46507285    71.34701025
 Q    416 257 225     2.815628525200    85.02999765   338.26887490
 Q    417 416 257     1.553488214701    26.28607815   289.23333663
 Q    205 204 203     5.656376801245    93.44999426   217.61086256
 Q    419 205 204     2.864041896732    30.05591898    25.43307925
 Q    419 205 204     1.582525761932    55.26876940    19.83511786
 Q    130 128 101     3.563574575199   138.89289902   200.55184565
 Q    422 130 128     2.878965359796   122.50183460   145.42942041
 Q    422 130 128     1.578798046976   148.47751928   139.66786259
 Q    291 290 239     5.030257874819   138.99889901   226.50737180
 Q    425 291 290     2.776354354717    69.09587157   259.76502662
 Q    426 425 291     1.545537215881    26.08501138   126.58034826
 Q    407 131  96     4.774280040248   104.44538994   309.44596276
 Q    428 407 131     2.792705794908    62.37561853    44.84401269
 Q    428 407 131     1.539054034935    51.51050137    72.18159757
 Q     86  73  71     3.694499169383   135.31480184   173.16816371
 Q    431  86  73     2.980859538405   133.25175367    29.05624115
 Q    432 431  86     1.617345050027    24.31344204   116.46661778
 Q     34  32  25     5.438407247866   122.87230801   171.09400715
 Q    434  34  32     2.804636263372    82.16031579    12.75046675
 Q    434  34  32     1.561169999643   106.68728467     2.78001989
 Q    310 309 308     3.723527806222   115.31682687   211.31238431
 Q    437 310 309     2.768239166998   132.86341257   168.83094658
 Q    437 310 309     1.533125856431   156.52743973   145.18726729
 Q    346 344  87     7.840746776419   101.06745216    53.67906471
 Q    440 346 344     2.899913902463   132.46240271   280.02915101
 Q    441 440 346     1.561627418346    24.38555571   311.84665118
 Q    419 205 204     4.950180801874   135.43049821   198.70203242
 Q    443 419 205     2.732010736883    59.03875188    17.81027624
 Q    443 419 205     1.538241716067    37.10385972   354.27843536
 Q    267 266 182     5.642944998940    93.68691302    98.09776620
 Q    446 267 266     2.902129644795   121.16317322   151.01767040
 Q    446 267 266     1.607267345718   113.57787727   122.99925729
 Q    101  59  30     4.543288358761   147.26994294    86.59359341
 Q    449 101  59     3.041813448493   134.82508928   294.84059055
 Q    450 449 101     1.634039533407    22.82228580   264.80512957
 Q    143  39  38     4.325202929576   132.57341081   203.76013590
 Q    452 143  39     3.125083708075    77.30506699   337.75453620
 Q    452 143  39     1.647966876779    65.00442225   356.47349324
 Q    340 339 338     3.743232185690   139.11157820   135.76355175
 Q    455 340 339     3.057095655735   128.12769398   216.94706177
 Q    455 340 339     1.644930346656   150.25140139   216.80639598
 Q    199 197 135     4.125363476003   103.35229772   353.34537073
 Q    458 199 197     2.876173108668   152.01868680   264.41937412
 Q    458 199 197     1.566650209562   174.02721765   329.39754331
 Q     61  59  30     4.505837886068   162.29547514   266.38517782
 Q    461  61  59     2.880949314108    64.30146122   106.86665835
 Q    462 461  61     1.571543336349    24.87703448    30.76385475
 Q    193 192 191     3.874860282516   109.54498858   119.78648790
 Q    464 193 192     2.832887936829   153.99191809   130.98608700
 Q    464 193 192     1.556129519801   173.24780135   211.54003149
 Q    187 185 186     3.965454199700   128.85683395   149.59488299
 Q    467 187 185     2.998239746111   170.83904202   352.00202356
 Q    468 467 187     1.621754996999    23.52968013   243.78301759
 Q    259 257 225     4.025338457984   125.38215482   262.91163214
 Q    470 259 257     2.874993343956   139.62094333   168.44743118
 Q    470 259 257     1.557849697400   150.55539555   124.50474944
 Q    311 123 122     4.668541546084    64.96414251   324.70545043
 Q    473 311 123     2.898497402538    71.89744184    55.78283008
 Q    474 473 311     1.576987498161    26.16686880    27.86756624
 Q     84  83  18     4.501913094829   160.23384431   224.73833522
 Q    476  84  83     2.935165068221    77.45530544   244.83477189
 Q    476  84  83     1.583428128797    57.78344983   231.56245230
 Q    358 356 348     4.092642499057   103.71545190   101.99883933
 Q    479 358 356     3.123769314994   121.77156142     1.52917236
 Q    480 479 358     1.677817162299    22.86869726   179.58654647
 Q    211 209 195     4.089718387679   106.95289792   151.59970888
 Q    482 211 209     2.829924037458   144.45447467   143.61813100
 Q    482 211 209     1.547961408396   166.75126033   185.61719155
 Q     98  29  12     3.588440160166   106.85786578   179.01016930
 Q    485  98  29     2.822595561782   147.12089647   333.92402745
 Q    485  98  29     1.546922933926   158.90724425   278.03342538
 Q    118 116  71     3.973865362946    94.77149661   333.60877762
 Q    488 118 116     2.925171535822   130.77765308   168.11792240
 Q    489 488 118     1.569041782531    24.22214515   171.99853821
 Q    152  61  59     5.302896129117    31.08761936   100.11590860
 Q    491 152  61     2.773780676894   132.68463112   177.85859728
 Q    491 152  61     1.538589905240   107.00536017   167.74750462
 Q    472 470 259     3.923719514659    87.56241786   349.99435799
 Q    494 472 470     2.928039022764   157.15356267   130.54072187
 Q    495 494 472     1.589393369443    23.55629717   249.55905881
 Q    341 335  91     4.613332023595   125.48685457   302.11086413
 Q    497 341 335     2.873005276750    86.87550099   191.94471419
 Q    497 341 335     1.558995428008    60.30848726   185.48153619
 Q    124 122  32     3.593561569135   134.81900243    71.42282307
 Q    500 124 122     3.059372648317   138.96643821   185.64019802
 Q    501 500 124     1.645906985138    23.94608035   209.67840853
 Q     92  40  38     3.762121538571    88.84029490   286.78613520
 Q    503  92  40     3.081818311470   169.70205196   317.60858532
 Q    504 503  92     1.674301620396    23.76470422   231.95409559
 Q    343 341 335     3.291488504611    97.79485596    68.25617556
 Q    506 343 341     2.979421593537   136.18274855    22.94365995
 Q    507 506 343     1.616461616915    24.85818636   189.53697668
 Q    481 480 479     4.017523983720   123.88579256   241.98944972
 Q    509 481 480     2.827778003531   125.27474774    43.62632651
 Q    509 481 480     1.577213930426   150.91854469    33.24472397
 Q    262 261 260     4.930012632031    88.64320016   131.63490131
 Q    512 262 261     2.871202401806   117.84129349    50.45824066
 Q    513 512 262     1.561284366883    25.46995305   233.61532615
 Q    421 419 205     3.981361915979   108.64263591   137.23658711
 Q    515 421 419     3.002583945313   152.00273949    39.30450418
 Q    515 421 419     1.621865092040   167.16088232   106.07006029
 Q    316 314 142     5.841974570188    97.77611799   232.83418294
 Q    518 316 314     2.803808514414    34.54862286   280.49641468
 Q    519 518 316     1.565738173269    26.44488704   182.55765642
 Q    204 203 153     4.822024214415   153.90157126   175.26370113
 Q    521 204 203     2.844587117500    60.75038681   128.14582971
 Q    522 521 204     1.582187241675    26.44900218   310.64816891
 Q     96  95   3     4.101228182247   169.76113299   306.48436685
 Q    524  96  95     2.982835580742    70.25161933   186.43233359
 Q    524  96  95     1.616572072456    60.62114722   211.51809646
 Q    335  91  89     4.196043158951   121.56349719   172.40380242
 Q    527 335  91     2.910055534162    98.31347448   181.90921241
 Q    527 335  91     1.597349630903    83.68036933   202.05941566
 Q    504 503 505     4.599144636344   168.28702106   163.58220304
 Q    530 504 505     2.949728722167    61.29889843   190.71215364
 Q    530 504 505     1.632837109264    37.24668570   177.86231155
 Q    468 467 469     3.952239214608   118.06193470   322.41017025
 Q    533 468 467     2.973842989941   137.48508701   205.76452137
 Q    533 468 467     1.605043984098   113.71034552   212.60615911
 Q    265 263 230     4.091115238914   107.61607768    99.25649210
 Q    536 265 263     2.717134426946   146.90424270    84.95695388
 Q    537 536 265     1.500518708648    28.61044274   133.09546015
 Q    222 221 201     4.406629028621   112.78760512    25.33250109
 Q    539 222 221     2.862545271357    85.94963792   154.64595905
 Q    539 222 221     1.558995428008    61.24703482   146.06886876
 Q     95   3   1     3.613480532476    94.77270944   345.72382440
 Q    542  95   3     2.989711582686   149.46197235   324.05581773
 Q    542  95   3     1.613476459027   166.15397637     7.44494993
 Q    199 197 135     3.505632983274    90.82105866   134.53118778
 Q    545 199 197     2.837988669464   138.83999575    51.17684123
 Q    545 199 197     1.571316086932   152.51315092     9.94359263
 Q    292 290 239     6.611638380367    84.73537042   162.20243820
 Q    548 292 290     3.048146413139    26.03074874   180.40182731
 Q    548 292 290     1.635350260516    48.72593504   189.50606587
 Q    154 153 152     4.182446798551    93.64773765   145.62870281
 Q    551 154 153     2.863106597551   154.51096136   247.52401627
 Q    552 551 154     1.551187771836    25.57647529   249.69410134
 Q    337 336 335     4.163148591808    80.12178389   249.48513849
 Q    554 337 336     3.055401407379   146.35771853    73.72151816
 Q    554 337 336     1.623075644610   166.43517067    94.83220501
 Q    223 222 221     4.394050111820   102.89834837   146.08045098
 Q    557 223 222     2.896956943133   122.44757465   160.05603062
 Q    557 223 222     1.583540888500   140.82020046   183.81338290
 Q    247 245 108     4.279009331955   106.74235128    57.97257177
 Q    560 247 245     2.903175379729   165.87246329   146.77082348
 Q    560 247 245     1.555670484535   151.50773266    88.10672457
 Q     76  74  64     3.866787888409   137.93422100    56.90223975
 Q    563  76  74     2.881940779100    88.38038648   207.84580451
 Q    564 563  76     1.585231321557    25.64499228   304.03550324
 Q    398 162 161     4.513400313995   156.47895832   290.55953753
 Q    566 398 162     2.912570098356    93.99089674   240.11288524
 Q    567 566 398     1.604153776606    24.85137927   252.48310843
 Q     71  23   9     4.001492299725    72.13304668   140.52175414
 Q    569  71  23     2.891033951322   138.98709871   204.47112731
 Q    569  71  23     1.595224379236   159.35392207   240.77760063
 Q    561 560 562     3.859346373375   120.31955201   181.75704611
 Q    572 561 560     2.992517226766    77.64125095   123.00613184
 Q    573 572 561     1.608488884624    23.78653261    65.04486929
 Q    222 221 201     4.463995535236    90.80573069   320.78436367
 Q    575 222 221     2.995141405323    61.43055500   289.48336355
 Q    575 222 221     1.606822919511    77.86908617   271.45786314
 Q    113 110  96     4.076555830379   148.01524716   233.54945461
 Q    578 113 110     2.815248009146    68.17856961   130.10153874
 Q    579 578 113     1.532776426032    24.38131167   268.66708782
 Q    298 296 297     4.053143185368   101.88757463   191.06821024
 Q    581 298 296     2.932791643596   164.04017593   178.94130022
 Q    581 298 296     1.597237846051   171.46897209   356.09533210
 Q    440 346 344     4.319584922177    30.07334426   106.05453205
 Q    584 440 346     2.951967559842    73.85512129   229.95527886
 Q    584 440 346     1.625603886962    63.72045524   204.60879670
 Q    359 167 119     4.017257313248   123.56639119   226.52220591
 Q    587 359 167     2.859986724556    71.09529402   255.79600929
 Q    587 359 167     1.544150254295    60.94554026   231.16980976
 Q    492 491 152     4.168120745595   111.60158609   212.06308415
 Q    590 492 491     2.974683448643   137.79275716    77.05215704
 Q    591 590 492     1.563912505050    23.14278208   298.42262043
 Q    210 209 195     4.519804602538   148.14746402   141.50412911
 Q    593 210 209     2.883675022579    83.69064250   242.36704642
 Q    594 593 210     1.565966232140    25.00624152   317.17803802
 Q    172 171 170     3.733871224977   114.64131907   117.74769340
 Q    596 172 171     2.721008779254   138.10568315   123.62951596
 Q    597 596 172     1.531261306205    28.03009833   185.50444044
 Q    183 182  60     3.780066378944   106.29377348    20.11109566
 Q    599 183 182     2.883365412746   112.19969981   123.54791384
 Q    599 183 182     1.567903393219   132.12396585   141.81024423
 Q    315 314 142     4.985332497905   150.31306621    87.64092230
 Q    602 315 314     2.674880475077    67.21783036   281.08917411
 Q    602 315 314     1.515791255982    42.20464196   262.59833549
 Q    446 267 266     4.189442288233    82.18209264   308.54164236
 Q    605 446 267     3.020075621910    67.12075660   254.64958960
 Q    605 446 267     1.603819821408    55.25641798   278.71949593
 Q    566 398 162     3.835445813635    54.03383243     1.12070106
 Q    608 566 398     2.948457274265    91.45483050   144.41203585
 Q    609 608 566     1.571429715748    24.09573938    37.28125382
 Q    361 359 167     3.558058745936   117.50282062   328.15736684
 Q    611 361 359     2.896525467687   127.83932971   241.12040585
 Q    612 611 361     1.577440330187    24.39989004   175.05229262
 Q    289 287 118     4.389577960546    95.26584130    29.47024041
 Q    614 289 287     2.947185277847   158.37415000   102.71953193
 Q    614 289 287     1.599695308349   161.49609205   174.23572756
 Q    199 197 135     4.223527340363    79.64722304    55.14380179
 Q    617 199 197     2.860548552815   159.47372468   276.68186308
 Q    617 199 197     1.545190592197   156.69449793   205.05048531
 Q    265 263 230     4.121076348118   117.80656716    11.20558154
 Q    620 265 263     2.849165604618   159.45180387   146.93861569
 Q    620 265 263     1.545190592197   155.23603768    74.85696145
 Q    475 474 473     4.619443168255    99.81084941    93.58265269
 Q    623 475 474     2.986484822897   144.90225827   222.54097254
 Q    623 475 474     1.613255116484   166.83244466   198.33220453
 Q    328 326 308     4.377725058092   105.59864180    79.36585081
 Q    626 328 326     2.894552189442   129.05033620   333.24663138
 Q    627 626 328     1.585681799350    25.65282184   135.23848559
 Q    109 108 107     4.164177800375   111.75238920   144.44241463
 Q    629 109 108     2.989950463401   152.46781153   108.48068756
 Q    629 109 108     1.573019657329   173.23253606    56.25626451
 Q    424 422 130     3.820940260217   121.60980817   231.34244488
 Q    632 424 422     2.846595032070   131.82499425   299.56467542
 Q    632 424 422     1.544150254295   150.54934466   332.76998534
 Q    634 632 424     3.981989728366    87.64006676    85.88949519
 Q    635 634 632     2.870891446869   156.04913145    88.46537746
 Q    635 634 632     1.579815568828   175.30698209   203.44172347
 Q    562 560 247     4.343822339109    92.92311858   347.33221090
 Q    638 562 560     2.933643863108   163.06921481   343.59067694
 Q    638 562 560     1.608044796022   161.61699914   251.85786350
 Q    410  83  18     5.388536757471   130.18453604    15.79426465
 Q    641 410  83     2.796283894768    56.55636701   253.13442581
 Q    641 410  83     1.550151458767    68.06442471   281.24508105

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    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 final046.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    643
Number of basis functions                   ...   2772
Number of shells                            ...   1108
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2463
   # of shells in Aux-J                     ...    865
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    251641
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    298726
          la=0 lb=0:  66514 shell pairs
          la=1 lb=0:  72217 shell pairs
          la=1 lb=1:  19603 shell pairs
          la=2 lb=0:  37660 shell pairs
          la=2 lb=1:  21285 shell pairs
          la=2 lb=2:   5624 shell pairs
          la=3 lb=0:  14791 shell pairs
          la=3 lb=1:   8572 shell pairs
          la=3 lb=2:   4434 shell pairs
          la=3 lb=3:    941 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5276.045622235710 Eh

SHARK setup successfully completed in   8.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 351.3 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final046.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5276.0456222357 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                        ... 2.922e-06
Time for diagonalization                   ...    1.090 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.206 sec
Total time needed                          ...    2.338 sec

Time for model grid setup =    2.065 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 (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    339.967676735
     EX              =   -294.762989012
     EC              =    -11.607159993
     EX+EC           =   -306.370149005
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.5 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                  ...   438280
Total number of batches                      ...     7026
Average number of points per batch           ...       62
Average number of grid points per atom       ...      682
Time for grid setup =    7.163 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                  ...    55724
Total number of batches                      ...     1090
Average number of points per batch           ...       51
Average number of grid points per atom       ...       87
UseSFitting                                  ... on

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

Total number of grid points                  ...   121297
Total number of batches                      ...     2069
Average number of points per batch           ...       58
Average number of grid points per atom       ...      189
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                  ...   259201
Total number of batches                      ...     4224
Average number of points per batch           ...       61
Average number of grid points per atom       ...      403
UseSFitting                                  ... on

Time for X-Grid setup             =   13.048 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.203 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2697.4118839201   0.000000000000 1.28368149  0.00135466  0.3922103 0.7000
  1  -2698.9582897773  -1.546405857116 1.01458173  0.00104134  0.1542058 0.7000
                               ***Turning on DIIS***
  2  -2699.4506874196  -0.492397642295 0.44520840  0.00079413  0.0330528 0.0000
  3  -2700.3379750325  -0.887287612945 0.97326965  0.00093491  0.0900633 0.0000
  4  -2700.5057341085  -0.167759075973 0.23894814  0.00024379  0.0160413 0.0000
  5  -2700.5114734349  -0.005739326464 0.06810797  0.00006726  0.0055392 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  -2700.51185004  -0.0003766004  0.000203  0.000203  0.007733  0.000014
               *** Restarting incremental Fock matrix formation ***
  7  -2700.51196640  -0.0001163689  0.000095  0.000294  0.026997  0.000041
  8  -2700.51196906  -0.0000026532  0.000089  0.000083  0.004131  0.000009
  9  -2700.51197461  -0.0000055511  0.000014  0.000055  0.005004  0.000010
 10  -2700.51197478  -0.0000001701  0.000014  0.000014  0.002700  0.000003
 11  -2700.51197495  -0.0000001666  0.000004  0.000011  0.002943  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.920164938 Eh
New exchange energy                            =    -59.920082398 Eh
Exchange energy change after final integration =      0.000082540 Eh
Total energy after final integration           =  -2700.511892412 Eh
Final COS-X integration done in                =    83.830 sec

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

Total Energy       :        -2700.51189241 Eh          -73484.66448 eV

Components:
Nuclear Repulsion  :         5276.04562224 Eh          143568.50026 eV
Electronic Energy  :        -7976.55751465 Eh         -217053.16474 eV
One Electron Energy:       -14349.88822663 Eh         -390480.31028 eV
Two Electron Energy:         6373.33071199 Eh          173427.14554 eV
Max COSX asymmetry :            0.00002863 Eh               0.00078 eV

Virial components:
Potential Energy   :        -5212.24747329 Eh         -141832.46437 eV
Kinetic Energy     :         2511.73558087 Eh           68347.79989 eV
Virial Ratio       :            2.07515772


DFT components:
N(Alpha)           :      170.000627358572 electrons
N(Beta)            :      170.000627358572 electrons
N(Total)           :      340.001254717144 electrons
E(X)               :     -238.657925339766 Eh       
E(C)               :      -13.777542120901 Eh       
E(XC)              :     -252.435467460667 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -7.1295e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.4409e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5928e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7878e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5745e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final046.orca.gbw) ****
             **** DENSITY final046.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final046.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final046.orca.gbw) ****
             **** DENSITY final046.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.169969      -521.6414 
   1   2.0000     -19.169136      -521.6187 
   2   2.0000     -19.159950      -521.3687 
   3   2.0000     -19.159875      -521.3667 
   4   2.0000     -19.159402      -521.3538 
   5   2.0000     -19.154744      -521.2271 
   6   2.0000     -19.153907      -521.2043 
   7   2.0000     -19.151260      -521.1323 
   8   2.0000     -19.150188      -521.1031 
   9   2.0000     -19.149274      -521.0782 
  10   2.0000     -19.147968      -521.0427 
  11   2.0000     -19.145014      -520.9623 
  12   2.0000     -19.144286      -520.9425 
  13   2.0000     -19.143130      -520.9110 
  14   2.0000     -19.142604      -520.8967 
  15   2.0000     -19.141988      -520.8800 
  16   2.0000     -19.140886      -520.8500 
  17   2.0000     -19.139275      -520.8062 
  18   2.0000     -19.137797      -520.7659 
  19   2.0000     -19.137586      -520.7602 
  20   2.0000     -19.136520      -520.7312 
  21   2.0000     -19.136175      -520.7218 
  22   2.0000     -19.130881      -520.5777 
  23   2.0000     -19.128115      -520.5025 
  24   2.0000     -19.123171      -520.3679 
  25   2.0000     -19.120798      -520.3034 
  26   2.0000     -19.119847      -520.2775 
  27   2.0000     -19.119682      -520.2730 
  28   2.0000     -19.119617      -520.2712 
  29   2.0000     -19.114352      -520.1280 
  30   2.0000     -19.099230      -519.7165 
  31   2.0000     -10.228778      -278.3392 
  32   2.0000     -10.206367      -277.7294 
  33   2.0000     -10.181926      -277.0643 
  34   2.0000     -10.165607      -276.6202 
  35   2.0000      -1.055314       -28.7166 
  36   2.0000      -1.052369       -28.6364 
  37   2.0000      -1.049821       -28.5671 
  38   2.0000      -1.047877       -28.5142 
  39   2.0000      -1.044191       -28.4139 
  40   2.0000      -1.043966       -28.4078 
  41   2.0000      -1.042573       -28.3698 
  42   2.0000      -1.042374       -28.3644 
  43   2.0000      -1.038941       -28.2710 
  44   2.0000      -1.034533       -28.1511 
  45   2.0000      -1.033593       -28.1255 
  46   2.0000      -1.029469       -28.0133 
  47   2.0000      -1.028664       -27.9914 
  48   2.0000      -1.027228       -27.9523 
  49   2.0000      -1.025195       -27.8970 
  50   2.0000      -1.024023       -27.8651 
  51   2.0000      -1.021910       -27.8076 
  52   2.0000      -1.019914       -27.7533 
  53   2.0000      -1.018099       -27.7039 
  54   2.0000      -1.016811       -27.6688 
  55   2.0000      -1.014161       -27.5967 
  56   2.0000      -1.013073       -27.5671 
  57   2.0000      -1.012690       -27.5567 
  58   2.0000      -1.009355       -27.4659 
  59   2.0000      -1.008757       -27.4497 
  60   2.0000      -1.007527       -27.4162 
  61   2.0000      -1.001303       -27.2468 
  62   2.0000      -0.997339       -27.1390 
  63   2.0000      -0.992552       -27.0087 
  64   2.0000      -0.991640       -26.9839 
  65   2.0000      -0.974396       -26.5147 
  66   2.0000      -0.804604       -21.8944 
  67   2.0000      -0.709846       -19.3159 
  68   2.0000      -0.645435       -17.5632 
  69   2.0000      -0.589546       -16.0423 
  70   2.0000      -0.576092       -15.6763 
  71   2.0000      -0.574958       -15.6454 
  72   2.0000      -0.573431       -15.6039 
  73   2.0000      -0.569628       -15.5004 
  74   2.0000      -0.569168       -15.4878 
  75   2.0000      -0.567861       -15.4523 
  76   2.0000      -0.561425       -15.2772 
  77   2.0000      -0.560849       -15.2615 
  78   2.0000      -0.556492       -15.1429 
  79   2.0000      -0.553060       -15.0495 
  80   2.0000      -0.550647       -14.9839 
  81   2.0000      -0.548426       -14.9234 
  82   2.0000      -0.546609       -14.8740 
  83   2.0000      -0.544226       -14.8092 
  84   2.0000      -0.539549       -14.6819 
  85   2.0000      -0.538530       -14.6541 
  86   2.0000      -0.538137       -14.6434 
  87   2.0000      -0.536934       -14.6107 
  88   2.0000      -0.532646       -14.4940 
  89   2.0000      -0.531334       -14.4583 
  90   2.0000      -0.530746       -14.4423 
  91   2.0000      -0.529238       -14.4013 
  92   2.0000      -0.528698       -14.3866 
  93   2.0000      -0.526706       -14.3324 
  94   2.0000      -0.523753       -14.2520 
  95   2.0000      -0.518942       -14.1211 
  96   2.0000      -0.514094       -13.9892 
  97   2.0000      -0.511500       -13.9186 
  98   2.0000      -0.507905       -13.8208 
  99   2.0000      -0.504241       -13.7211 
 100   2.0000      -0.492473       -13.4009 
 101   2.0000      -0.487798       -13.2736 
 102   2.0000      -0.462268       -12.5790 
 103   2.0000      -0.451733       -12.2923 
 104   2.0000      -0.449067       -12.2197 
 105   2.0000      -0.446161       -12.1407 
 106   2.0000      -0.443093       -12.0572 
 107   2.0000      -0.437238       -11.8979 
 108   2.0000      -0.436345       -11.8736 
 109   2.0000      -0.435852       -11.8601 
 110   2.0000      -0.429193       -11.6789 
 111   2.0000      -0.426694       -11.6109 
 112   2.0000      -0.425682       -11.5834 
 113   2.0000      -0.424546       -11.5525 
 114   2.0000      -0.424136       -11.5413 
 115   2.0000      -0.423626       -11.5274 
 116   2.0000      -0.421908       -11.4807 
 117   2.0000      -0.418464       -11.3870 
 118   2.0000      -0.416861       -11.3434 
 119   2.0000      -0.415614       -11.3094 
 120   2.0000      -0.414099       -11.2682 
 121   2.0000      -0.406743       -11.0680 
 122   2.0000      -0.405181       -11.0255 
 123   2.0000      -0.403531       -10.9806 
 124   2.0000      -0.401847       -10.9348 
 125   2.0000      -0.400988       -10.9114 
 126   2.0000      -0.396712       -10.7951 
 127   2.0000      -0.395603       -10.7649 
 128   2.0000      -0.391772       -10.6607 
 129   2.0000      -0.388831       -10.5806 
 130   2.0000      -0.383727       -10.4418 
 131   2.0000      -0.382327       -10.4036 
 132   2.0000      -0.378687       -10.3046 
 133   2.0000      -0.373360       -10.1597 
 134   2.0000      -0.371810       -10.1175 
 135   2.0000      -0.367534       -10.0011 
 136   2.0000      -0.364411        -9.9161 
 137   2.0000      -0.362721        -9.8701 
 138   2.0000      -0.360064        -9.7978 
 139   2.0000      -0.356537        -9.7019 
 140   2.0000      -0.352673        -9.5967 
 141   2.0000      -0.352354        -9.5880 
 142   2.0000      -0.350044        -9.5252 
 143   2.0000      -0.347367        -9.4523 
 144   2.0000      -0.346306        -9.4235 
 145   2.0000      -0.344842        -9.3836 
 146   2.0000      -0.343195        -9.3388 
 147   2.0000      -0.341009        -9.2793 
 148   2.0000      -0.340318        -9.2605 
 149   2.0000      -0.339225        -9.2308 
 150   2.0000      -0.337560        -9.1855 
 151   2.0000      -0.335071        -9.1177 
 152   2.0000      -0.334002        -9.0887 
 153   2.0000      -0.332710        -9.0535 
 154   2.0000      -0.332200        -9.0396 
 155   2.0000      -0.331438        -9.0189 
 156   2.0000      -0.325157        -8.8480 
 157   2.0000      -0.324772        -8.8375 
 158   2.0000      -0.323433        -8.8011 
 159   2.0000      -0.321861        -8.7583 
 160   2.0000      -0.321563        -8.7502 
 161   2.0000      -0.319430        -8.6921 
 162   2.0000      -0.318067        -8.6550 
 163   2.0000      -0.311942        -8.4884 
 164   2.0000      -0.311347        -8.4722 
 165   2.0000      -0.311226        -8.4689 
 166   2.0000      -0.308329        -8.3900 
 167   2.0000      -0.296170        -8.0592 
 168   2.0000      -0.288458        -7.8493 
 169   2.0000      -0.279182        -7.5969 
 170   0.0000      -0.035473        -0.9653 
 171   0.0000      -0.023421        -0.6373 
 172   0.0000      -0.019565        -0.5324 
 173   0.0000      -0.009443        -0.2570 
 174   0.0000      -0.002798        -0.0761 
 175   0.0000       0.003447         0.0938 
 176   0.0000       0.007406         0.2015 
 177   0.0000       0.014923         0.4061 
 178   0.0000       0.019113         0.5201 
 179   0.0000       0.023426         0.6374 
 180   0.0000       0.026527         0.7218 
 181   0.0000       0.031639         0.8610 
 182   0.0000       0.033158         0.9023 
 183   0.0000       0.034748         0.9456 
 184   0.0000       0.042346         1.1523 
 185   0.0000       0.044214         1.2031 
 186   0.0000       0.049221         1.3394 
 187   0.0000       0.052589         1.4310 
 188   0.0000       0.055607         1.5132 
 189   0.0000       0.057685         1.5697 
 190   0.0000       0.061247         1.6666 
 191   0.0000       0.062781         1.7084 
 192   0.0000       0.065065         1.7705 
 193   0.0000       0.067028         1.8239 
 194   0.0000       0.069123         1.8809 
 195   0.0000       0.071645         1.9496 
 196   0.0000       0.075816         2.0631 
 197   0.0000       0.077981         2.1220 
 198   0.0000       0.080178         2.1817 
 199   0.0000       0.080814         2.1991 
 200   0.0000       0.084524         2.3000 
 201   0.0000       0.086806         2.3621 
 202   0.0000       0.089609         2.4384 
 203   0.0000       0.091065         2.4780 
 204   0.0000       0.093677         2.5491 
 205   0.0000       0.095341         2.5944 
 206   0.0000       0.098100         2.6694 
 207   0.0000       0.100502         2.7348 
 208   0.0000       0.102349         2.7851 
 209   0.0000       0.103708         2.8220 
 210   0.0000       0.104612         2.8466 
 211   0.0000       0.106313         2.8929 
 212   0.0000       0.109075         2.9681 
 213   0.0000       0.110359         3.0030 
 214   0.0000       0.112468         3.0604 
 215   0.0000       0.114010         3.1024 
 216   0.0000       0.115386         3.1398 
 217   0.0000       0.117544         3.1985 
 218   0.0000       0.121016         3.2930 
 219   0.0000       0.122087         3.3222 
 220   0.0000       0.122857         3.3431 
 221   0.0000       0.125743         3.4216 
 222   0.0000       0.127034         3.4568 
 223   0.0000       0.127222         3.4619 
 224   0.0000       0.129949         3.5361 
 225   0.0000       0.130433         3.5493 
 226   0.0000       0.132791         3.6134 
 227   0.0000       0.135035         3.6745 
 228   0.0000       0.136383         3.7112 
 229   0.0000       0.137817         3.7502 
 230   0.0000       0.138579         3.7709 
 231   0.0000       0.139968         3.8087 
 232   0.0000       0.141899         3.8613 
 233   0.0000       0.142793         3.8856 
 234   0.0000       0.143985         3.9180 
 235   0.0000       0.146643         3.9904 
 236   0.0000       0.147575         4.0157 
 237   0.0000       0.149297         4.0626 
 238   0.0000       0.150293         4.0897 
 239   0.0000       0.151042         4.1101 
 240   0.0000       0.152198         4.1415 
 241   0.0000       0.155043         4.2189 
 242   0.0000       0.156130         4.2485 
 243   0.0000       0.157032         4.2731 
 244   0.0000       0.159614         4.3433 
 245   0.0000       0.160704         4.3730 
 246   0.0000       0.162088         4.4106 
 247   0.0000       0.162696         4.4272 
 248   0.0000       0.164073         4.4647 
 249   0.0000       0.165940         4.5155 
 250   0.0000       0.168630         4.5887 
 251   0.0000       0.169357         4.6084 
 252   0.0000       0.170112         4.6290 
 253   0.0000       0.171649         4.6708 
 254   0.0000       0.172534         4.6949 
 255   0.0000       0.175035         4.7629 
 256   0.0000       0.175126         4.7654 
 257   0.0000       0.177810         4.8384 
 258   0.0000       0.179190         4.8760 
 259   0.0000       0.179568         4.8863 
 260   0.0000       0.181546         4.9401 
 261   0.0000       0.182766         4.9733 
 262   0.0000       0.183570         4.9952 
 263   0.0000       0.185392         5.0448 
 264   0.0000       0.185918         5.0591 
 265   0.0000       0.187843         5.1115 
 266   0.0000       0.189136         5.1467 
 267   0.0000       0.190537         5.1848 
 268   0.0000       0.193609         5.2684 
 269   0.0000       0.195417         5.3176 
 270   0.0000       0.195959         5.3323 
 271   0.0000       0.196677         5.3519 
 272   0.0000       0.198215         5.3937 
 273   0.0000       0.199646         5.4327 
 274   0.0000       0.201857         5.4928 
 275   0.0000       0.202298         5.5048 
 276   0.0000       0.203783         5.5452 
 277   0.0000       0.204252         5.5580 
 278   0.0000       0.205106         5.5812 
 279   0.0000       0.207997         5.6599 
 280   0.0000       0.209123         5.6905 
 281   0.0000       0.210339         5.7236 
 282   0.0000       0.211554         5.7567 
 283   0.0000       0.211870         5.7653 
 284   0.0000       0.216243         5.8843 
 285   0.0000       0.216661         5.8956 
 286   0.0000       0.219967         5.9856 
 287   0.0000       0.221491         6.0271 
 288   0.0000       0.223876         6.0920 
 289   0.0000       0.224681         6.1139 
 290   0.0000       0.225224         6.1287 
 291   0.0000       0.227964         6.2032 
 292   0.0000       0.229454         6.2438 
 293   0.0000       0.229700         6.2505 
 294   0.0000       0.232026         6.3137 
 295   0.0000       0.232756         6.3336 
 296   0.0000       0.234242         6.3741 
 297   0.0000       0.237821         6.4714 
 298   0.0000       0.238647         6.4939 
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 1629   0.0000       3.934086       107.0519 
 1630   0.0000       3.935030       107.0776 
 1631   0.0000       3.938378       107.1687 
 1632   0.0000       3.939455       107.1980 
 1633   0.0000       3.940483       107.2260 
 1634   0.0000       3.942603       107.2837 
 1635   0.0000       3.945343       107.3583 
 1636   0.0000       3.949157       107.4620 
 1637   0.0000       3.951918       107.5372 
 1638   0.0000       3.953788       107.5880 
 1639   0.0000       3.955986       107.6478 
 1640   0.0000       3.958622       107.7196 
 1641   0.0000       3.960664       107.7752 
 1642   0.0000       3.963853       107.8619 
 1643   0.0000       3.964672       107.8842 
 1644   0.0000       3.968339       107.9840 
 1645   0.0000       3.969632       108.0192 
 1646   0.0000       3.970552       108.0442 
 1647   0.0000       3.972773       108.1046 
 1648   0.0000       3.974560       108.1533 
 1649   0.0000       3.976657       108.2103 
 1650   0.0000       3.980414       108.3126 
 1651   0.0000       3.981252       108.3354 
 1652   0.0000       3.982225       108.3619 
 1653   0.0000       3.982845       108.3787 
 1654   0.0000       3.984822       108.4325 
 1655   0.0000       3.988781       108.5402 
 1656   0.0000       3.989383       108.5566 
 1657   0.0000       3.993311       108.6635 
 1658   0.0000       3.994532       108.6967 
 1659   0.0000       3.999951       108.8442 
 1660   0.0000       4.000442       108.8576 
 1661   0.0000       4.002081       108.9021 
 1662   0.0000       4.005140       108.9854 
 1663   0.0000       4.007773       109.0571 
 1664   0.0000       4.010203       109.1232 
 1665   0.0000       4.012814       109.1942 
 1666   0.0000       4.013787       109.2207 
 1667   0.0000       4.016276       109.2884 
 1668   0.0000       4.016550       109.2959 
 1669   0.0000       4.019337       109.3717 
 1670   0.0000       4.021307       109.4253 
 1671   0.0000       4.025246       109.5325 
 1672   0.0000       4.028239       109.6140 
 1673   0.0000       4.030561       109.6771 
 1674   0.0000       4.031237       109.6955 
 1675   0.0000       4.032522       109.7305 
 1676   0.0000       4.034203       109.7762 
 1677   0.0000       4.038939       109.9051 
 1678   0.0000       4.040375       109.9442 
 1679   0.0000       4.042177       109.9932 
 1680   0.0000       4.043445       110.0277 
 1681   0.0000       4.046720       110.1169 
 1682   0.0000       4.049157       110.1832 
 1683   0.0000       4.049935       110.2043 
 1684   0.0000       4.051172       110.2380 
 1685   0.0000       4.053232       110.2941 
 1686   0.0000       4.056522       110.3836 
 1687   0.0000       4.058295       110.4318 
 1688   0.0000       4.059570       110.4665 
 1689   0.0000       4.061268       110.5127 
 1690   0.0000       4.063103       110.5627 
 1691   0.0000       4.065925       110.6395 
 1692   0.0000       4.068389       110.7065 
 1693   0.0000       4.071389       110.7881 
 1694   0.0000       4.072575       110.8204 
 1695   0.0000       4.074616       110.8759 
 1696   0.0000       4.076633       110.9308 
 1697   0.0000       4.077813       110.9629 
 1698   0.0000       4.079505       111.0090 
 1699   0.0000       4.081921       111.0747 
 1700   0.0000       4.086253       111.1926 
 1701   0.0000       4.088246       111.2468 
 1702   0.0000       4.089884       111.2914 
 1703   0.0000       4.091772       111.3428 
 1704   0.0000       4.093639       111.3936 
 1705   0.0000       4.096344       111.4672 
 1706   0.0000       4.099078       111.5416 
 1707   0.0000       4.100417       111.5780 
 1708   0.0000       4.103352       111.6579 
 1709   0.0000       4.105957       111.7288 
 1710   0.0000       4.108119       111.7876 
 1711   0.0000       4.115545       111.9897 
 1712   0.0000       4.116032       112.0029 
 1713   0.0000       4.117479       112.0423 
 1714   0.0000       4.119686       112.1023 
 1715   0.0000       4.121923       112.1632 
 1716   0.0000       4.123048       112.1938 
 1717   0.0000       4.126921       112.2992 
 1718   0.0000       4.129793       112.3774 
 1719   0.0000       4.133723       112.4843 
 1720   0.0000       4.135953       112.5450 
 1721   0.0000       4.137041       112.5746 
 1722   0.0000       4.139381       112.6383 
 1723   0.0000       4.142931       112.7349 
 1724   0.0000       4.145338       112.8004 
 1725   0.0000       4.145948       112.8170 
 1726   0.0000       4.148123       112.8762 
 1727   0.0000       4.148215       112.8787 
 1728   0.0000       4.149612       112.9167 
 1729   0.0000       4.152261       112.9888 
 1730   0.0000       4.155145       113.0672 
 1731   0.0000       4.158467       113.1577 
 1732   0.0000       4.160323       113.2081 
 1733   0.0000       4.163740       113.3011 
 1734   0.0000       4.165003       113.3355 
 1735   0.0000       4.166318       113.3713 
 1736   0.0000       4.167867       113.4134 
 1737   0.0000       4.171010       113.4989 
 1738   0.0000       4.172379       113.5362 
 1739   0.0000       4.174686       113.5990 
 1740   0.0000       4.175863       113.6310 
 1741   0.0000       4.178917       113.7141 
 1742   0.0000       4.180195       113.7489 
 1743   0.0000       4.186883       113.9309 
 1744   0.0000       4.189647       114.0061 
 1745   0.0000       4.191301       114.0511 
 1746   0.0000       4.192105       114.0730 
 1747   0.0000       4.196400       114.1899 
 1748   0.0000       4.201543       114.3298 
 1749   0.0000       4.202640       114.3597 
 1750   0.0000       4.204046       114.3979 
 1751   0.0000       4.206328       114.4600 
 1752   0.0000       4.212408       114.6254 
 1753   0.0000       4.214338       114.6780 
 1754   0.0000       4.215796       114.7176 
 1755   0.0000       4.219333       114.8139 
 1756   0.0000       4.221555       114.8743 
 1757   0.0000       4.222416       114.8978 
 1758   0.0000       4.224920       114.9659 
 1759   0.0000       4.226533       115.0098 
 1760   0.0000       4.229199       115.0824 
 1761   0.0000       4.231995       115.1584 
 1762   0.0000       4.234092       115.2155 
 1763   0.0000       4.237010       115.2949 
 1764   0.0000       4.241240       115.4100 
 1765   0.0000       4.242274       115.4381 
 1766   0.0000       4.243666       115.4760 
 1767   0.0000       4.245423       115.5238 
 1768   0.0000       4.248547       115.6088 
 1769   0.0000       4.251304       115.6839 
 1770   0.0000       4.252937       115.7283 
 1771   0.0000       4.257073       115.8408 
 1772   0.0000       4.259611       115.9099 
 1773   0.0000       4.260150       115.9246 
 1774   0.0000       4.264236       116.0358 
 1775   0.0000       4.269099       116.1681 
 1776   0.0000       4.273060       116.2759 
 1777   0.0000       4.273750       116.2946 
 1778   0.0000       4.277170       116.3877 
 1779   0.0000       4.280564       116.4801 
 1780   0.0000       4.283083       116.5486 
 1781   0.0000       4.283882       116.5704 
 1782   0.0000       4.289432       116.7214 
 1783   0.0000       4.291821       116.7864 
 1784   0.0000       4.293509       116.8323 
 1785   0.0000       4.299910       117.0065 
 1786   0.0000       4.306186       117.1773 
 1787   0.0000       4.309309       117.2623 
 1788   0.0000       4.310905       117.3057 
 1789   0.0000       4.312074       117.3375 
 1790   0.0000       4.318211       117.5045 
 1791   0.0000       4.319935       117.5514 
 1792   0.0000       4.326127       117.7199 
 1793   0.0000       4.326560       117.7317 
 1794   0.0000       4.331261       117.8596 
 1795   0.0000       4.334041       117.9352 
 1796   0.0000       4.339092       118.0727 
 1797   0.0000       4.341602       118.1410 
 1798   0.0000       4.346305       118.2690 
 1799   0.0000       4.348654       118.3329 
 1800   0.0000       4.353891       118.4754 
 1801   0.0000       4.356560       118.5480 
 1802   0.0000       4.358152       118.5913 
 1803   0.0000       4.361131       118.6724 
 1804   0.0000       4.363932       118.7486 
 1805   0.0000       4.367111       118.8351 
 1806   0.0000       4.369519       118.9007 
 1807   0.0000       4.375507       119.0636 
 1808   0.0000       4.377293       119.1122 
 1809   0.0000       4.385536       119.3365 
 1810   0.0000       4.389079       119.4329 
 1811   0.0000       4.392815       119.5346 
 1812   0.0000       4.393429       119.5513 
 1813   0.0000       4.396412       119.6324 
 1814   0.0000       4.401250       119.7641 
 1815   0.0000       4.405898       119.8906 
 1816   0.0000       4.408250       119.9546 
 1817   0.0000       4.411184       120.0344 
 1818   0.0000       4.413846       120.1068 
 1819   0.0000       4.418115       120.2230 
 1820   0.0000       4.420728       120.2941 
 1821   0.0000       4.424046       120.3844 
 1822   0.0000       4.431055       120.5751 
 1823   0.0000       4.433606       120.6445 
 1824   0.0000       4.439361       120.8011 
 1825   0.0000       4.441135       120.8494 
 1826   0.0000       4.447115       121.0121 
 1827   0.0000       4.451343       121.1272 
 1828   0.0000       4.459463       121.3482 
 1829   0.0000       4.462299       121.4253 
 1830   0.0000       4.474909       121.7685 
 1831   0.0000       4.488063       122.1264 
 1832   0.0000       4.490343       122.1884 
 1833   0.0000       4.498223       122.4029 
 1834   0.0000       4.505803       122.6091 
 1835   0.0000       4.512593       122.7939 
 1836   0.0000       4.518012       122.9413 
 1837   0.0000       4.520726       123.0152 
 1838   0.0000       4.528279       123.2207 
 1839   0.0000       4.532729       123.3418 
 1840   0.0000       4.535890       123.4278 
 1841   0.0000       4.541305       123.5752 
 1842   0.0000       4.549950       123.8104 
 1843   0.0000       4.554279       123.9282 
 1844   0.0000       4.561575       124.1268 
 1845   0.0000       4.569607       124.3453 
 1846   0.0000       4.572209       124.4161 
 1847   0.0000       4.575125       124.4955 
 1848   0.0000       4.580900       124.6526 
 1849   0.0000       4.590528       124.9146 
 1850   0.0000       4.593332       124.9909 
 1851   0.0000       4.598525       125.1322 
 1852   0.0000       4.602167       125.2313 
 1853   0.0000       4.604406       125.2923 
 1854   0.0000       4.616294       125.6157 
 1855   0.0000       4.622699       125.7900 
 1856   0.0000       4.634275       126.1050 
 1857   0.0000       4.636165       126.1565 
 1858   0.0000       4.645112       126.3999 
 1859   0.0000       4.651051       126.5615 
 1860   0.0000       4.652249       126.5941 
 1861   0.0000       4.657083       126.7257 
 1862   0.0000       4.662224       126.8656 
 1863   0.0000       4.663337       126.8959 
 1864   0.0000       4.673601       127.1751 
 1865   0.0000       4.678261       127.3020 
 1866   0.0000       4.681823       127.3989 
 1867   0.0000       4.682770       127.4246 
 1868   0.0000       4.686553       127.5276 
 1869   0.0000       4.692326       127.6847 
 1870   0.0000       4.694284       127.7380 
 1871   0.0000       4.698529       127.8535 
 1872   0.0000       4.705127       128.0330 
 1873   0.0000       4.708626       128.1282 
 1874   0.0000       4.712213       128.2258 
 1875   0.0000       4.713945       128.2730 
 1876   0.0000       4.719259       128.4176 
 1877   0.0000       4.723386       128.5299 
 1878   0.0000       4.724216       128.5524 
 1879   0.0000       4.726255       128.6079 
 1880   0.0000       4.731576       128.7527 
 1881   0.0000       4.735315       128.8545 
 1882   0.0000       4.736827       128.8956 
 1883   0.0000       4.738538       128.9422 
 1884   0.0000       4.740071       128.9839 
 1885   0.0000       4.742458       129.0489 
 1886   0.0000       4.746063       129.1469 
 1887   0.0000       4.749923       129.2520 
 1888   0.0000       4.752227       129.3147 
 1889   0.0000       4.753364       129.3456 
 1890   0.0000       4.756416       129.4286 
 1891   0.0000       4.757773       129.4656 
 1892   0.0000       4.761866       129.5770 
 1893   0.0000       4.764200       129.6405 
 1894   0.0000       4.766046       129.6907 
 1895   0.0000       4.768426       129.7555 
 1896   0.0000       4.769162       129.7755 
 1897   0.0000       4.772425       129.8643 
 1898   0.0000       4.773526       129.8942 
 1899   0.0000       4.775599       129.9506 
 1900   0.0000       4.778501       130.0296 
 1901   0.0000       4.781173       130.1023 
 1902   0.0000       4.782336       130.1340 
 1903   0.0000       4.785058       130.2081 
 1904   0.0000       4.787392       130.2716 
 1905   0.0000       4.790357       130.3522 
 1906   0.0000       4.792586       130.4129 
 1907   0.0000       4.796271       130.5132 
 1908   0.0000       4.799493       130.6008 
 1909   0.0000       4.800064       130.6164 
 1910   0.0000       4.803194       130.7016 
 1911   0.0000       4.806389       130.7885 
 1912   0.0000       4.807114       130.8082 
 1913   0.0000       4.810699       130.9058 
 1914   0.0000       4.811997       130.9411 
 1915   0.0000       4.814899       131.0201 
 1916   0.0000       4.816994       131.0771 
 1917   0.0000       4.819306       131.1400 
 1918   0.0000       4.821749       131.2064 
 1919   0.0000       4.825099       131.2976 
 1920   0.0000       4.826703       131.3413 
 1921   0.0000       4.831211       131.4639 
 1922   0.0000       4.832257       131.4924 
 1923   0.0000       4.835269       131.5744 
 1924   0.0000       4.838292       131.6566 
 1925   0.0000       4.842662       131.7755 
 1926   0.0000       4.844891       131.8362 
 1927   0.0000       4.852896       132.0540 
 1928   0.0000       4.855434       132.1231 
 1929   0.0000       4.860244       132.2540 
 1930   0.0000       4.861302       132.2827 
 1931   0.0000       4.863647       132.3466 
 1932   0.0000       4.869529       132.5066 
 1933   0.0000       4.871670       132.5649 
 1934   0.0000       4.876164       132.6872 
 1935   0.0000       4.880025       132.7922 
 1936   0.0000       4.883791       132.8947 
 1937   0.0000       4.885080       132.9298 
 1938   0.0000       4.886543       132.9696 
 1939   0.0000       4.889252       133.0433 
 1940   0.0000       4.890432       133.0754 
 1941   0.0000       4.892912       133.1429 
 1942   0.0000       4.894414       133.1838 
 1943   0.0000       4.897361       133.2640 
 1944   0.0000       4.900461       133.3483 
 1945   0.0000       4.902514       133.4042 
 1946   0.0000       4.903432       133.4292 
 1947   0.0000       4.907109       133.5292 
 1948   0.0000       4.907895       133.5506 
 1949   0.0000       4.914606       133.7332 
 1950   0.0000       4.924910       134.0136 
 1951   0.0000       4.927096       134.0731 
 1952   0.0000       4.930460       134.1646 
 1953   0.0000       4.933161       134.2381 
 1954   0.0000       4.934692       134.2798 
 1955   0.0000       4.936078       134.3175 
 1956   0.0000       4.938666       134.3879 
 1957   0.0000       4.939594       134.4132 
 1958   0.0000       4.940925       134.4494 
 1959   0.0000       4.944074       134.5351 
 1960   0.0000       4.948024       134.6426 
 1961   0.0000       4.952419       134.7622 
 1962   0.0000       4.960093       134.9710 
 1963   0.0000       4.961972       135.0221 
 1964   0.0000       4.968530       135.2006 
 1965   0.0000       4.970231       135.2469 
 1966   0.0000       4.975450       135.3889 
 1967   0.0000       4.979053       135.4869 
 1968   0.0000       4.981808       135.5619 
 1969   0.0000       4.988164       135.7348 
 1970   0.0000       4.990523       135.7990 
 1971   0.0000       4.998637       136.0198 
 1972   0.0000       4.999313       136.0382 
 1973   0.0000       5.004252       136.1726 
 1974   0.0000       5.005858       136.2163 
 1975   0.0000       5.008118       136.2778 
 1976   0.0000       5.012666       136.4016 
 1977   0.0000       5.016945       136.5180 
 1978   0.0000       5.021883       136.6524 
 1979   0.0000       5.033599       136.9712 
 1980   0.0000       5.034499       136.9957 
 1981   0.0000       5.040058       137.1469 
 1982   0.0000       5.042121       137.2031 
 1983   0.0000       5.044747       137.2745 
 1984   0.0000       5.053405       137.5101 
 1985   0.0000       5.054811       137.5484 
 1986   0.0000       5.057643       137.6255 
 1987   0.0000       5.062002       137.7441 
 1988   0.0000       5.063144       137.7751 
 1989   0.0000       5.068068       137.9091 
 1990   0.0000       5.076349       138.1345 
 1991   0.0000       5.077244       138.1588 
 1992   0.0000       5.081060       138.2627 
 1993   0.0000       5.087521       138.4385 
 1994   0.0000       5.090839       138.5288 
 1995   0.0000       5.094708       138.6340 
 1996   0.0000       5.102947       138.8583 
 1997   0.0000       5.106418       138.9527 
 1998   0.0000       5.107162       138.9730 
 1999   0.0000       5.110656       139.0680 
 2000   0.0000       5.113586       139.1477 
 2001   0.0000       5.116105       139.2163 
 2002   0.0000       5.126116       139.4887 
 2003   0.0000       5.128044       139.5412 
 2004   0.0000       5.137237       139.7913 
 2005   0.0000       5.140207       139.8721 
 2006   0.0000       5.145136       140.0063 
 2007   0.0000       5.149146       140.1154 
 2008   0.0000       5.150854       140.1619 
 2009   0.0000       5.154870       140.2711 
 2010   0.0000       5.160910       140.4355 
 2011   0.0000       5.164273       140.5270 
 2012   0.0000       5.169372       140.6657 
 2013   0.0000       5.172246       140.7440 
 2014   0.0000       5.175935       140.8444 
 2015   0.0000       5.177935       140.8988 
 2016   0.0000       5.180091       140.9574 
 2017   0.0000       5.183952       141.0625 
 2018   0.0000       5.186231       141.1245 
 2019   0.0000       5.193109       141.3117 
 2020   0.0000       5.202948       141.5794 
 2021   0.0000       5.207118       141.6929 
 2022   0.0000       5.212994       141.8528 
 2023   0.0000       5.217534       141.9763 
 2024   0.0000       5.223699       142.1441 
 2025   0.0000       5.226688       142.2254 
 2026   0.0000       5.232395       142.3807 
 2027   0.0000       5.235213       142.4574 
 2028   0.0000       5.240856       142.6109 
 2029   0.0000       5.246182       142.7559 
 2030   0.0000       5.254460       142.9811 
 2031   0.0000       5.256481       143.0361 
 2032   0.0000       5.258781       143.0987 
 2033   0.0000       5.260104       143.1347 
 2034   0.0000       5.269696       143.3957 
 2035   0.0000       5.279150       143.6530 
 2036   0.0000       5.285672       143.8304 
 2037   0.0000       5.288212       143.8996 
 2038   0.0000       5.293782       144.0511 
 2039   0.0000       5.299528       144.2075 
 2040   0.0000       5.306899       144.4081 
 2041   0.0000       5.317882       144.7069 
 2042   0.0000       5.321021       144.7923 
 2043   0.0000       5.326927       144.9530 
 2044   0.0000       5.332596       145.1073 
 2045   0.0000       5.337125       145.2306 
 2046   0.0000       5.351690       145.6269 
 2047   0.0000       5.356758       145.7648 
 2048   0.0000       5.370495       146.1386 
 2049   0.0000       5.385831       146.5559 
 2050   0.0000       5.391368       146.7066 
 2051   0.0000       5.398681       146.9056 
 2052   0.0000       5.403278       147.0307 
 2053   0.0000       5.409843       147.2093 
 2054   0.0000       5.421657       147.5308 
 2055   0.0000       5.438019       147.9760 
 2056   0.0000       5.455192       148.4433 
 2057   0.0000       5.456821       148.4876 
 2058   0.0000       5.463515       148.6698 
 2059   0.0000       5.473482       148.9410 
 2060   0.0000       5.476090       149.0120 
 2061   0.0000       5.483792       149.2216 
 2062   0.0000       5.490024       149.3912 
 2063   0.0000       5.497483       149.5941 
 2064   0.0000       5.518323       150.1612 
 2065   0.0000       5.528446       150.4367 
 2066   0.0000       5.540709       150.7703 
 2067   0.0000       5.559040       151.2692 
 2068   0.0000       5.563590       151.3930 
 2069   0.0000       5.568867       151.5366 
 2070   0.0000       5.587109       152.0330 
 2071   0.0000       5.590434       152.1234 
 2072   0.0000       5.605407       152.5309 
 2073   0.0000       5.608724       152.6211 
 2074   0.0000       5.616136       152.8228 
 2075   0.0000       5.633791       153.3032 
 2076   0.0000       5.640185       153.4772 
 2077   0.0000       5.649748       153.7375 
 2078   0.0000       5.655334       153.8895 
 2079   0.0000       5.664532       154.1398 
 2080   0.0000       5.680704       154.5798 
 2081   0.0000       5.691363       154.8699 
 2082   0.0000       5.699804       155.0995 
 2083   0.0000       5.717725       155.5872 
 2084   0.0000       5.725925       155.8103 
 2085   0.0000       5.728756       155.8874 
 2086   0.0000       5.741999       156.2477 
 2087   0.0000       5.746307       156.3650 
 2088   0.0000       5.758308       156.6915 
 2089   0.0000       5.763273       156.8266 
 2090   0.0000       5.768829       156.9778 
 2091   0.0000       5.775158       157.1500 
 2092   0.0000       5.779617       157.2714 
 2093   0.0000       5.787661       157.4903 
 2094   0.0000       5.798460       157.7841 
 2095   0.0000       5.799939       157.8244 
 2096   0.0000       5.807668       158.0347 
 2097   0.0000       5.816360       158.2712 
 2098   0.0000       5.831623       158.6865 
 2099   0.0000       5.841580       158.9575 
 2100   0.0000       5.848464       159.1448 
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 2103   0.0000       5.864021       159.5681 
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 2105   0.0000       5.883886       160.1087 
 2106   0.0000       5.886417       160.1775 
 2107   0.0000       5.894116       160.3870 
 2108   0.0000       5.910475       160.8322 
 2109   0.0000       5.924485       161.2134 
 2110   0.0000       5.933415       161.4564 
 2111   0.0000       5.938151       161.5853 
 2112   0.0000       5.947926       161.8513 
 2113   0.0000       5.951594       161.9511 
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 2115   0.0000       5.976601       162.6316 
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 2117   0.0000       5.981544       162.7661 
 2118   0.0000       5.986291       162.8953 
 2119   0.0000       5.994668       163.1232 
 2120   0.0000       6.002308       163.3311 
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 2122   0.0000       6.019601       163.8017 
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 2124   0.0000       6.024300       163.9295 
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 2126   0.0000       6.037182       164.2801 
 2127   0.0000       6.037381       164.2855 
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 2129   0.0000       6.043441       164.4504 
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 2139   0.0000       6.072023       165.2281 
 2140   0.0000       6.074723       165.3016 
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 2142   0.0000       6.095026       165.8541 
 2143   0.0000       6.095888       165.8775 
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 2147   0.0000       6.108598       166.2234 
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 2153   0.0000       6.144511       167.2007 
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 2155   0.0000       6.151588       167.3932 
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 2157   0.0000       6.160070       167.6240 
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 2160   0.0000       6.168774       167.8609 
 2161   0.0000       6.179368       168.1491 
 2162   0.0000       6.181183       168.1985 
 2163   0.0000       6.183817       168.2702 
 2164   0.0000       6.186182       168.3346 
 2165   0.0000       6.198786       168.6776 
 2166   0.0000       6.207783       168.9224 
 2167   0.0000       6.224370       169.3737 
 2168   0.0000       6.226681       169.4366 
 2169   0.0000       6.228714       169.4919 
 2170   0.0000       6.232541       169.5961 
 2171   0.0000       6.241473       169.8391 
 2172   0.0000       6.248075       170.0188 
 2173   0.0000       6.249386       170.0544 
 2174   0.0000       6.259141       170.3199 
 2175   0.0000       6.263745       170.4452 
 2176   0.0000       6.269723       170.6078 
 2177   0.0000       6.279808       170.8823 
 2178   0.0000       6.288254       171.1121 
 2179   0.0000       6.296232       171.3292 
 2180   0.0000       6.302688       171.5048 
 2181   0.0000       6.316576       171.8828 
 2182   0.0000       6.324030       172.0856 
 2183   0.0000       6.328372       172.2037 
 2184   0.0000       6.344872       172.6528 
 2185   0.0000       6.350824       172.8147 
 2186   0.0000       6.356057       172.9571 
 2187   0.0000       6.360208       173.0700 
 2188   0.0000       6.365919       173.2255 
 2189   0.0000       6.371298       173.3718 
 2190   0.0000       6.374156       173.4496 
 2191   0.0000       6.382947       173.6888 
 2192   0.0000       6.390774       173.9018 
 2193   0.0000       6.394988       174.0165 
 2194   0.0000       6.399615       174.1424 
 2195   0.0000       6.405664       174.3070 
 2196   0.0000       6.416302       174.5965 
 2197   0.0000       6.425652       174.8509 
 2198   0.0000       6.433131       175.0544 
 2199   0.0000       6.434107       175.0810 
 2200   0.0000       6.443977       175.3495 
 2201   0.0000       6.448823       175.4814 
 2202   0.0000       6.452801       175.5896 
 2203   0.0000       6.454341       175.6315 
 2204   0.0000       6.458509       175.7450 
 2205   0.0000       6.467160       175.9804 
 2206   0.0000       6.475613       176.2104 
 2207   0.0000       6.481712       176.3764 
 2208   0.0000       6.493130       176.6871 
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 2210   0.0000       6.507051       177.0659 
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 2212   0.0000       6.519239       177.3975 
 2213   0.0000       6.522590       177.4887 
 2214   0.0000       6.528799       177.6576 
 2215   0.0000       6.532891       177.7690 
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 2217   0.0000       6.551316       178.2704 
 2218   0.0000       6.553953       178.3421 
 2219   0.0000       6.555102       178.3734 
 2220   0.0000       6.556466       178.4105 
 2221   0.0000       6.558502       178.4659 
 2222   0.0000       6.564404       178.6265 
 2223   0.0000       6.569370       178.7616 
 2224   0.0000       6.575230       178.9211 
 2225   0.0000       6.581060       179.0797 
 2226   0.0000       6.582805       179.1272 
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 2235   0.0000       6.605012       179.7315 
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 2237   0.0000       6.610156       179.8715 
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 2257   0.0000       6.651865       181.0065 
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 2286   0.0000       6.711234       182.6220 
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 2292   0.0000       6.724992       182.9963 
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 2497   0.0000       8.071919       219.6481 
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 2512   0.0000       8.256242       224.6638 
 2513   0.0000       8.270835       225.0609 
 2514   0.0000       8.278931       225.2812 
 2515   0.0000       8.286197       225.4789 
 2516   0.0000       8.304840       225.9862 
 2517   0.0000       8.311375       226.1640 
 2518   0.0000       8.331010       226.6983 
 2519   0.0000       8.336162       226.8385 
 2520   0.0000       8.336980       226.8607 
 2521   0.0000       8.355001       227.3511 
 2522   0.0000       8.357938       227.4311 
 2523   0.0000       8.388071       228.2510 
 2524   0.0000       8.402453       228.6424 
 2525   0.0000       8.424867       229.2523 
 2526   0.0000       8.471237       230.5141 
 2527   0.0000      12.818591       348.8116 
 2528   0.0000      13.196830       359.1040 
 2529   0.0000      13.215675       359.6168 
 2530   0.0000      13.309368       362.1663 
 2531   0.0000      13.426291       365.3479 
 2532   0.0000      13.452983       366.0743 
 2533   0.0000      13.540234       368.4485 
 2534   0.0000      13.564017       369.0957 
 2535   0.0000      13.635940       371.0528 
 2536   0.0000      13.664497       371.8299 
 2537   0.0000      13.680565       372.2671 
 2538   0.0000      13.709090       373.0433 
 2539   0.0000      13.789243       375.2244 
 2540   0.0000      13.824077       376.1722 
 2541   0.0000      13.982954       380.4955 
 2542   0.0000      14.040149       382.0519 
 2543   0.0000      14.116232       384.1222 
 2544   0.0000      14.178004       385.8031 
 2545   0.0000      14.357493       390.6872 
 2546   0.0000      14.405054       391.9815 
 2547   0.0000      14.464865       393.6090 
 2548   0.0000      14.578063       396.6893 
 2549   0.0000      14.629164       398.0798 
 2550   0.0000      14.672267       399.2527 
 2551   0.0000      14.704897       400.1406 
 2552   0.0000      14.821384       403.3104 
 2553   0.0000      14.919631       405.9838 
 2554   0.0000      15.023928       408.8219 
 2555   0.0000      15.083612       410.4459 
 2556   0.0000      15.217191       414.0808 
 2557   0.0000      15.426582       419.7786 
 2558   0.0000      16.160899       439.7604 
 2559   0.0000      16.621727       452.3002 
 2560   0.0000      17.048978       463.9263 
 2561   0.0000      17.420939       474.0478 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.328742
   1 H :    0.255450
   2 H :    0.219244
   3 C :   -0.276550
   4 H :    0.135883
   5 H :    0.162331
   6 C :   -0.113250
   7 H :    0.173188
   8 H :    0.164827
   9 C :   -0.319289
  10 H :    0.206256
  11 H :    0.289272
  12 O :   -0.667817
  13 H :    0.345672
  14 O :   -0.523738
  15 H :    0.294064
  16 O :   -0.456378
  17 H :    0.207307
  18 H :    0.236513
  19 O :   -0.615143
  20 H :    0.258180
  21 H :    0.323147
  22 O :   -0.623986
  23 H :    0.339169
  24 H :    0.248751
  25 O :   -0.533520
  26 H :    0.271687
  27 H :    0.222146
  28 O :   -0.620578
  29 H :    0.205791
  30 H :    0.368780
  31 O :   -0.576774
  32 H :    0.258804
  33 H :    0.342138
  34 O :   -0.591696
  35 H :    0.278274
  36 H :    0.320808
  37 O :   -0.507050
  38 H :    0.327427
  39 H :    0.230969
  40 O :   -0.514258
  41 H :    0.271262
  42 H :    0.238735
  43 O :   -0.490817
  44 H :    0.266634
  45 H :    0.241897
  46 O :   -0.538259
  47 H :    0.252266
  48 H :    0.324488
  49 O :   -0.535765
  50 H :    0.287353
  51 H :    0.264052
  52 O :   -0.545877
  53 H :    0.236385
  54 H :    0.293531
  55 O :   -0.509999
  56 H :    0.293223
  57 H :    0.241916
  58 O :   -0.563248
  59 H :    0.293836
  60 H :    0.335596
  61 O :   -0.623952
  62 H :    0.285011
  63 H :    0.356372
  64 O :   -0.546317
  65 H :    0.245285
  66 H :    0.327030
  67 O :   -0.536697
  68 H :    0.277663
  69 H :    0.290749
  70 O :   -0.565084
  71 H :    0.292317
  72 H :    0.263836
  73 O :   -0.561555
  74 H :    0.252680
  75 H :    0.301282
  76 O :   -0.533527
  77 H :    0.281588
  78 H :    0.251857
  79 O :   -0.470225
  80 H :    0.281343
  81 H :    0.237467
  82 O :   -0.609221
  83 H :    0.327476
  84 H :    0.259301
  85 O :   -0.617495
  86 H :    0.297035
  87 H :    0.295877
  88 O :   -0.686328
  89 H :    0.336506
  90 H :    0.342434
  91 O :   -0.547719
  92 H :    0.324386
  93 H :    0.180177
  94 O :   -0.656687
  95 H :    0.350381
  96 H :    0.278245
  97 O :   -0.584613
  98 H :    0.238827
  99 H :    0.329950
 100 O :   -0.517318
 101 H :    0.181408
 102 H :    0.295735
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.664673
   1 H :    0.188694
   2 H :    0.156919
   3 C :   -0.494003
   4 H :    0.193541
   5 H :    0.176878
   6 C :   -0.361777
   7 H :    0.172999
   8 H :    0.184288
   9 C :   -0.604779
  10 H :    0.163311
  11 H :    0.133138
  12 O :    0.258631
  13 H :    0.016426
  14 O :    0.292938
  15 H :   -0.066192
  16 O :    0.210307
  17 H :   -0.084434
  18 H :   -0.097116
  19 O :    0.305269
  20 H :   -0.183778
  21 H :   -0.114252
  22 O :    0.285308
  23 H :   -0.151777
  24 H :   -0.221373
  25 O :    0.181924
  26 H :   -0.080106
  27 H :   -0.076494
  28 O :    0.261068
  29 H :   -0.200414
  30 H :   -0.049913
  31 O :    0.258675
  32 H :   -0.101823
  33 H :   -0.090550
  34 O :    0.263713
  35 H :   -0.181899
  36 H :   -0.186532
  37 O :    0.299977
  38 H :   -0.012445
  39 H :   -0.179558
  40 O :    0.269994
  41 H :   -0.107305
  42 H :   -0.144476
  43 O :    0.345872
  44 H :   -0.120551
  45 H :   -0.184608
  46 O :    0.343223
  47 H :   -0.127977
  48 H :   -0.071340
  49 O :    0.295310
  50 H :   -0.105255
  51 H :   -0.129820
  52 O :    0.151462
  53 H :   -0.133868
  54 H :   -0.043231
  55 O :    0.353197
  56 H :   -0.132309
  57 H :   -0.104002
  58 O :    0.252488
  59 H :   -0.044480
  60 H :   -0.075753
  61 O :    0.202603
  62 H :   -0.146061
  63 H :   -0.084181
  64 O :    0.275342
  65 H :   -0.118873
  66 H :   -0.052967
  67 O :    0.265943
  68 H :   -0.108770
  69 H :   -0.085666
  70 O :    0.160516
  71 H :   -0.091192
  72 H :   -0.137510
  73 O :    0.288072
  74 H :   -0.213663
  75 H :   -0.075180
  76 O :    0.238954
  77 H :   -0.124351
  78 H :   -0.147839
  79 O :    0.346160
  80 H :   -0.084444
  81 H :   -0.156469
  82 O :    0.183491
  83 H :   -0.066082
  84 H :   -0.165255
  85 O :    0.191860
  86 H :   -0.130750
  87 H :   -0.123793
  88 O :    0.138490
  89 H :   -0.102375
  90 H :   -0.042867
  91 O :    0.246089
  92 H :   -0.183782
  93 H :   -0.165851
  94 O :    0.180347
  95 H :   -0.035786
  96 H :   -0.160369
  97 O :    0.194192
  98 H :   -0.128878
  99 H :   -0.173572
 100 O :    0.136912
 101 H :   -0.145368
 102 H :   -0.083768
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.571403  s :     2.571403
      pz      :     0.859532  p :     2.508606
      px      :     0.823422
      py      :     0.825652
      dz2     :     0.121707  d :     1.070454
      dxz     :     0.239027
      dyz     :     0.221700
      dx2y2   :     0.202359
      dxy     :     0.285660
      f0      :     0.036412  f :     0.514210
      f+1     :     0.053301
      f-1     :     0.082793
      f+2     :     0.056017
      f-2     :     0.083505
      f+3     :     0.090493
      f-3     :     0.111689
  1 H s       :     0.647983  s :     0.647983
      pz      :     0.058794  p :     0.136797
      px      :     0.037441
      py      :     0.040563
      dz2     :     0.006581  d :     0.026525
      dxz     :     0.007519
      dyz     :     0.006888
      dx2y2   :     0.002354
      dxy     :     0.003184
  2 H s       :     0.662510  s :     0.662510
      pz      :     0.057945  p :     0.152079
      px      :     0.045681
      py      :     0.048453
      dz2     :     0.006896  d :     0.028492
      dxz     :     0.006334
      dyz     :     0.006729
      dx2y2   :     0.003288
      dxy     :     0.005246
  3 C s       :     2.563417  s :     2.563417
      pz      :     0.856248  p :     2.599881
      px      :     0.860257
      py      :     0.883376
      dz2     :     0.141519  d :     0.928889
      dxz     :     0.232534
      dyz     :     0.215350
      dx2y2   :     0.133051
      dxy     :     0.206435
      f0      :     0.051197  f :     0.401816
      f+1     :     0.051073
      f-1     :     0.060137
      f+2     :     0.069966
      f-2     :     0.064593
      f+3     :     0.040335
      f-3     :     0.064515
  4 H s       :     0.638215  s :     0.638215
      pz      :     0.046405  p :     0.141535
      px      :     0.049173
      py      :     0.045957
      dz2     :     0.005137  d :     0.026709
      dxz     :     0.005913
      dyz     :     0.005674
      dx2y2   :     0.004928
      dxy     :     0.005057
  5 H s       :     0.650660  s :     0.650660
      pz      :     0.047412  p :     0.144727
      px      :     0.056962
      py      :     0.040353
      dz2     :     0.004862  d :     0.027735
      dxz     :     0.007308
      dyz     :     0.003830
      dx2y2   :     0.005524
      dxy     :     0.006212
  6 C s       :     2.579480  s :     2.579480
      pz      :     0.875616  p :     2.593356
      px      :     0.851324
      py      :     0.866415
      dz2     :     0.160850  d :     0.842717
      dxz     :     0.152152
      dyz     :     0.195222
      dx2y2   :     0.129455
      dxy     :     0.205037
      f0      :     0.045622  f :     0.346224
      f+1     :     0.041018
      f-1     :     0.057546
      f+2     :     0.053509
      f-2     :     0.055707
      f+3     :     0.049774
      f-3     :     0.043048
  7 H s       :     0.640294  s :     0.640294
      pz      :     0.062809  p :     0.156441
      px      :     0.039549
      py      :     0.054083
      dz2     :     0.009630  d :     0.030266
      dxz     :     0.005412
      dyz     :     0.008907
      dx2y2   :     0.002458
      dxy     :     0.003858
  8 H s       :     0.660234  s :     0.660234
      pz      :     0.035578  p :     0.131518
      px      :     0.054557
      py      :     0.041383
      dz2     :     0.003164  d :     0.023960
      dxz     :     0.005377
      dyz     :     0.003370
      dx2y2   :     0.005537
      dxy     :     0.006512
  9 C s       :     2.589695  s :     2.589695
      pz      :     0.819025  p :     2.539162
      px      :     0.876580
      py      :     0.843557
      dz2     :     0.168674  d :     1.015959
      dxz     :     0.176913
      dyz     :     0.258110
      dx2y2   :     0.172967
      dxy     :     0.239294
      f0      :     0.058919  f :     0.459964
      f+1     :     0.041990
      f-1     :     0.080488
      f+2     :     0.083626
      f-2     :     0.076133
      f+3     :     0.061996
      f-3     :     0.056813
 10 H s       :     0.671632  s :     0.671632
      pz      :     0.056845  p :     0.138931
      px      :     0.039750
      py      :     0.042336
      dz2     :     0.006732  d :     0.026125
      dxz     :     0.005742
      dyz     :     0.007712
      dx2y2   :     0.001962
      dxy     :     0.003977
 11 H s       :     0.677763  s :     0.677763
      pz      :     0.042864  p :     0.159148
      px      :     0.067402
      py      :     0.048882
      dz2     :     0.003865  d :     0.029951
      dxz     :     0.006440
      dyz     :     0.004453
      dx2y2   :     0.007696
      dxy     :     0.007497
 12 O s       :     3.125860  s :     3.125860
      pz      :     1.313764  p :     4.202212
      px      :     1.496417
      py      :     1.392031
      dz2     :     0.082269  d :     0.337248
      dxz     :     0.059505
      dyz     :     0.078872
      dx2y2   :     0.062064
      dxy     :     0.054537
      f0      :     0.008965  f :     0.076049
      f+1     :     0.008875
      f-1     :     0.015820
      f+2     :     0.014963
      f-2     :     0.011762
      f+3     :     0.006012
      f-3     :     0.009652
 13 H s       :     0.551531  s :     0.551531
      pz      :     0.144730  p :     0.345796
      px      :     0.102781
      py      :     0.098285
      dz2     :     0.023503  d :     0.086247
      dxz     :     0.019486
      dyz     :     0.022908
      dx2y2   :     0.009235
      dxy     :     0.011114
 14 O s       :     3.100605  s :     3.100605
      pz      :     1.426498  p :     4.193350
      px      :     1.430827
      py      :     1.336025
      dz2     :     0.030745  d :     0.338521
      dxz     :     0.070829
      dyz     :     0.079251
      dx2y2   :     0.094064
      dxy     :     0.063632
      f0      :     0.007241  f :     0.074586
      f+1     :     0.006969
      f-1     :     0.006568
      f+2     :     0.007971
      f-2     :     0.015072
      f+3     :     0.014331
      f-3     :     0.016434
 15 H s       :     0.565913  s :     0.565913
      pz      :     0.161647  p :     0.406393
      px      :     0.108321
      py      :     0.136425
      dz2     :     0.026185  d :     0.093886
      dxz     :     0.016919
      dyz     :     0.020918
      dx2y2   :     0.013559
      dxy     :     0.016305
 16 O s       :     3.211549  s :     3.211549
      pz      :     1.560880  p :     4.457403
      px      :     1.367654
      py      :     1.528869
      dz2     :     0.014081  d :     0.101016
      dxz     :     0.017073
      dyz     :     0.022901
      dx2y2   :     0.038415
      dxy     :     0.008545
      f0      :     0.000964  f :     0.019725
      f+1     :     0.002934
      f-1     :     0.003080
      f+2     :     0.004825
      f-2     :     0.002325
      f+3     :     0.004627
      f-3     :     0.000971
 17 H s       :     0.621850  s :     0.621850
      pz      :     0.146968  p :     0.368047
      px      :     0.080299
      py      :     0.140780
      dz2     :     0.025524  d :     0.094537
      dxz     :     0.013516
      dyz     :     0.024140
      dx2y2   :     0.018028
      dxy     :     0.013329
 18 H s       :     0.612369  s :     0.612369
      pz      :     0.104539  p :     0.387816
      px      :     0.187877
      py      :     0.095401
      dz2     :     0.008780  d :     0.096930
      dxz     :     0.032797
      dyz     :     0.001153
      dx2y2   :     0.024430
      dxy     :     0.029770
 19 O s       :     3.153859  s :     3.153859
      pz      :     1.577830  p :     4.394863
      px      :     1.459317
      py      :     1.357717
      dz2     :     0.014578  d :     0.123062
      dxz     :     0.030102
      dyz     :     0.017074
      dx2y2   :     0.041614
      dxy     :     0.019694
      f0      :     0.001879  f :     0.022947
      f+1     :     0.001176
      f-1     :     0.002736
      f+2     :     0.003386
      f-2     :     0.004207
      f+3     :     0.003242
      f-3     :     0.006320
 20 H s       :     0.629269  s :     0.629269
      pz      :     0.146488  p :     0.442157
      px      :     0.199861
      py      :     0.095809
      dz2     :     0.021590  d :     0.112351
      dxz     :     0.030868
      dyz     :     0.008153
      dx2y2   :     0.028026
      dxy     :     0.023713
 21 H s       :     0.592534  s :     0.592534
      pz      :     0.097761  p :     0.431326
      px      :     0.086634
      py      :     0.246931
      dz2     :     0.007932  d :     0.090391
      dxz     :     0.000397
      dyz     :     0.030207
      dx2y2   :     0.024967
      dxy     :     0.026889
 22 O s       :     3.163765  s :     3.163765
      pz      :     1.392628  p :     4.423842
      px      :     1.501501
      py      :     1.529713
      dz2     :     0.012900  d :     0.109795
      dxz     :     0.025730
      dyz     :     0.042471
      dx2y2   :     0.009486
      dxy     :     0.019207
      f0      :     0.002462  f :     0.017291
      f+1     :     0.000974
      f-1     :     0.003943
      f+2     :     0.001906
      f-2     :     0.005035
      f+3     :     0.001590
      f-3     :     0.001381
 23 H s       :     0.595488  s :     0.595488
      pz      :     0.138083  p :     0.462693
      px      :     0.148772
      py      :     0.175838
      dz2     :     0.018405  d :     0.093597
      dxz     :     0.014527
      dyz     :     0.018428
      dx2y2   :     0.022087
      dxy     :     0.020150
 24 H s       :     0.635035  s :     0.635035
      pz      :     0.190567  p :     0.474086
      px      :     0.129414
      py      :     0.154106
      dz2     :     0.034766  d :     0.112252
      dxz     :     0.025493
      dyz     :     0.029416
      dx2y2   :     0.010589
      dxy     :     0.011987
 25 O s       :     3.215597  s :     3.215597
      pz      :     1.496775  p :     4.450425
      px      :     1.307102
      py      :     1.646547
      dz2     :     0.009470  d :     0.128935
      dxz     :     0.053837
      dyz     :     0.022226
      dx2y2   :     0.021169
      dxy     :     0.022233
      f0      :     0.002481  f :     0.023120
      f+1     :     0.005444
      f-1     :     0.001309
      f+2     :     0.004988
      f-2     :     0.005320
      f+3     :     0.000955
      f-3     :     0.002623
 26 H s       :     0.598026  s :     0.598026
      pz      :     0.166583  p :     0.393356
      px      :     0.123702
      py      :     0.103071
      dz2     :     0.023680  d :     0.088725
      dxz     :     0.022178
      dyz     :     0.016752
      dx2y2   :     0.011053
      dxy     :     0.015062
 27 H s       :     0.605172  s :     0.605172
      pz      :     0.120514  p :     0.376013
      px      :     0.128926
      py      :     0.126573
      dz2     :     0.013258  d :     0.095308
      dxz     :     0.027078
      dyz     :     0.008873
      dx2y2   :     0.022269
      dxy     :     0.023830
 28 O s       :     3.187033  s :     3.187033
      pz      :     1.458073  p :     4.427610
      px      :     1.502335
      py      :     1.467202
      dz2     :     0.033291  d :     0.103783
      dxz     :     0.011762
      dyz     :     0.013105
      dx2y2   :     0.010569
      dxy     :     0.035056
      f0      :     0.002834  f :     0.020506
      f+1     :     0.005010
      f-1     :     0.003266
      f+2     :     0.000307
      f-2     :     0.002951
      f+3     :     0.002802
      f-3     :     0.003336
 29 H s       :     0.636121  s :     0.636121
      pz      :     0.211525  p :     0.453116
      px      :     0.126378
      py      :     0.115213
      dz2     :     0.037365  d :     0.111177
      dxz     :     0.031082
      dyz     :     0.027719
      dx2y2   :     0.006808
      dxy     :     0.008204
 30 H s       :     0.583016  s :     0.583016
      pz      :     0.074759  p :     0.385576
      px      :     0.159461
      py      :     0.151356
      dz2     :     0.010628  d :     0.081321
      dxz     :     0.010973
      dyz     :     0.012823
      dx2y2   :     0.024149
      dxy     :     0.022748
 31 O s       :     3.191000  s :     3.191000
      pz      :     1.462484  p :     4.454776
      px      :     1.489777
      py      :     1.502515
      dz2     :     0.005536  d :     0.078013
      dxz     :     0.022864
      dyz     :     0.026810
      dx2y2   :     0.005961
      dxy     :     0.016843
      f0      :     0.001919  f :     0.017537
      f+1     :     0.001915
      f-1     :     0.001851
      f+2     :     0.002483
      f-2     :     0.004780
      f+3     :     0.003413
      f-3     :     0.001175
 32 H s       :     0.627742  s :     0.627742
      pz      :     0.105073  p :     0.374100
      px      :     0.108727
      py      :     0.160301
      dz2     :     0.017237  d :     0.099980
      dxz     :     0.010785
      dyz     :     0.022520
      dx2y2   :     0.026310
      dxy     :     0.023128
 33 H s       :     0.614705  s :     0.614705
      pz      :     0.135756  p :     0.375285
      px      :     0.128373
      py      :     0.111157
      dz2     :     0.027831  d :     0.100560
      dxz     :     0.021214
      dyz     :     0.019841
      dx2y2   :     0.014730
      dxy     :     0.016944
 34 O s       :     3.180056  s :     3.180056
      pz      :     1.500825  p :     4.430580
      px      :     1.616078
      py      :     1.313677
      dz2     :     0.012283  d :     0.105759
      dxz     :     0.012025
      dyz     :     0.040891
      dx2y2   :     0.035230
      dxy     :     0.005330
      f0      :     0.002867  f :     0.019891
      f+1     :     0.000706
      f-1     :     0.005864
      f+2     :     0.005537
      f-2     :     0.000973
      f+3     :     0.001782
      f-3     :     0.002162
 35 H s       :     0.618645  s :     0.618645
      pz      :     0.127513  p :     0.457549
      px      :     0.119201
      py      :     0.210834
      dz2     :     0.013201  d :     0.105706
      dxz     :     0.005562
      dyz     :     0.033966
      dx2y2   :     0.020843
      dxy     :     0.032134
 36 H s       :     0.604752  s :     0.604752
      pz      :     0.208655  p :     0.481053
      px      :     0.120455
      py      :     0.151943
      dz2     :     0.029742  d :     0.100727
      dxz     :     0.021588
      dyz     :     0.023390
      dx2y2   :     0.012336
      dxy     :     0.013672
 37 O s       :     3.178263  s :     3.178263
      pz      :     1.366474  p :     4.402932
      px      :     1.464135
      py      :     1.572324
      dz2     :     0.032032  d :     0.096352
      dxz     :     0.012748
      dyz     :     0.019079
      dx2y2   :     0.007643
      dxy     :     0.024850
      f0      :     0.007090  f :     0.022476
      f+1     :     0.004576
      f-1     :     0.002960
      f+2     :     0.000616
      f-2     :     0.002217
      f+3     :     0.001471
      f-3     :     0.003546
 38 H s       :     0.599999  s :     0.599999
      pz      :     0.160207  p :     0.325953
      px      :     0.076329
      py      :     0.089417
      dz2     :     0.033493  d :     0.086493
      dxz     :     0.023346
      dyz     :     0.026055
      dx2y2   :     0.001797
      dxy     :     0.001801
 39 H s       :     0.641274  s :     0.641274
      pz      :     0.101494  p :     0.424753
      px      :     0.179232
      py      :     0.144028
      dz2     :     0.009130  d :     0.113531
      dxz     :     0.026264
      dyz     :     0.008666
      dx2y2   :     0.038728
      dxy     :     0.030742
 40 O s       :     3.179458  s :     3.179458
      pz      :     1.559509  p :     4.430476
      px      :     1.373334
      py      :     1.497632
      dz2     :     0.013624  d :     0.101365
      dxz     :     0.030275
      dyz     :     0.014411
      dx2y2   :     0.011371
      dxy     :     0.031685
      f0      :     0.002890  f :     0.018707
      f+1     :     0.001794
      f-1     :     0.001087
      f+2     :     0.003793
      f-2     :     0.004814
      f+3     :     0.002920
      f-3     :     0.001410
 41 H s       :     0.618996  s :     0.618996
      pz      :     0.142407  p :     0.390404
      px      :     0.150580
      py      :     0.097417
      dz2     :     0.017584  d :     0.097905
      dxz     :     0.026997
      dyz     :     0.010090
      dx2y2   :     0.021583
      dxy     :     0.021652
 42 H s       :     0.623246  s :     0.623246
      pz      :     0.144758  p :     0.419185
      px      :     0.116071
      py      :     0.158356
      dz2     :     0.018987  d :     0.102045
      dxz     :     0.016606
      dyz     :     0.021849
      dx2y2   :     0.026685
      dxy     :     0.017918
 43 O s       :     3.155829  s :     3.155829
      pz      :     1.470308  p :     4.389045
      px      :     1.417140
      py      :     1.501598
      dz2     :     0.017524  d :     0.089475
      dxz     :     0.017906
      dyz     :     0.011006
      dx2y2   :     0.019035
      dxy     :     0.024004
      f0      :     0.000737  f :     0.019779
      f+1     :     0.003257
      f-1     :     0.004325
      f+2     :     0.000263
      f-2     :     0.004105
      f+3     :     0.001788
      f-3     :     0.005305
 44 H s       :     0.617283  s :     0.617283
      pz      :     0.165422  p :     0.405125
      px      :     0.117658
      py      :     0.122045
      dz2     :     0.031456  d :     0.098144
      dxz     :     0.019699
      dyz     :     0.023477
      dx2y2   :     0.011089
      dxy     :     0.012422
 45 H s       :     0.646206  s :     0.646206
      pz      :     0.112931  p :     0.423451
      px      :     0.153976
      py      :     0.156545
      dz2     :     0.012618  d :     0.114952
      dxz     :     0.022752
      dyz     :     0.014198
      dx2y2   :     0.036939
      dxy     :     0.028445
 46 O s       :     3.162571  s :     3.162571
      pz      :     1.543279  p :     4.390859
      px      :     1.391174
      py      :     1.456406
      dz2     :     0.006440  d :     0.083877
      dxz     :     0.009979
      dyz     :     0.028260
      dx2y2   :     0.026518
      dxy     :     0.012680
      f0      :     0.001278  f :     0.019470
      f+1     :     0.002330
      f-1     :     0.001468
      f+2     :     0.004245
      f-2     :     0.001820
      f+3     :     0.005529
      f-3     :     0.002800
 47 H s       :     0.621803  s :     0.621803
      pz      :     0.112500  p :     0.396742
      px      :     0.180571
      py      :     0.103671
      dz2     :     0.010774  d :     0.109432
      dxz     :     0.036455
      dyz     :     0.001454
      dx2y2   :     0.025874
      dxy     :     0.034876
 48 H s       :     0.606054  s :     0.606054
      pz      :     0.127682  p :     0.366133
      px      :     0.082688
      py      :     0.155763
      dz2     :     0.022015  d :     0.099154
      dxz     :     0.009111
      dyz     :     0.026325
      dx2y2   :     0.022578
      dxy     :     0.019125
 49 O s       :     3.171280  s :     3.171280
      pz      :     1.458279  p :     4.441036
      px      :     1.451192
      py      :     1.531565
      dz2     :     0.006012  d :     0.076573
      dxz     :     0.026697
      dyz     :     0.018236
      dx2y2   :     0.007282
      dxy     :     0.018345
      f0      :     0.002758  f :     0.015800
      f+1     :     0.001566
      f-1     :     0.000669
      f+2     :     0.002229
      f-2     :     0.004286
      f+3     :     0.002167
      f-3     :     0.002124
 50 H s       :     0.621748  s :     0.621748
      pz      :     0.123556  p :     0.381075
      px      :     0.139787
      py      :     0.117731
      dz2     :     0.023917  d :     0.102432
      dxz     :     0.021363
      dyz     :     0.016272
      dx2y2   :     0.019443
      dxy     :     0.021437
 51 H s       :     0.631946  s :     0.631946
      pz      :     0.121263  p :     0.391774
      px      :     0.110427
      py      :     0.160084
      dz2     :     0.022994  d :     0.106100
      dxz     :     0.013491
      dyz     :     0.023864
      dx2y2   :     0.023770
      dxy     :     0.021981
 52 O s       :     3.235115  s :     3.235115
      pz      :     1.551912  p :     4.526181
      px      :     1.661144
      py      :     1.313125
      dz2     :     0.004501  d :     0.068891
      dxz     :     0.004673
      dyz     :     0.032850
      dx2y2   :     0.019114
      dxy     :     0.007753
      f0      :     0.002058  f :     0.018351
      f+1     :     0.000633
      f-1     :     0.004114
      f+2     :     0.005229
      f-2     :     0.003743
      f+3     :     0.001442
      f-3     :     0.001132
 53 H s       :     0.617811  s :     0.617811
      pz      :     0.152748  p :     0.412763
      px      :     0.130215
      py      :     0.129800
      dz2     :     0.025189  d :     0.103295
      dxz     :     0.018684
      dyz     :     0.022857
      dx2y2   :     0.019359
      dxy     :     0.017206
 54 H s       :     0.611038  s :     0.611038
      pz      :     0.122523  p :     0.343453
      px      :     0.100728
      py      :     0.120202
      dz2     :     0.016256  d :     0.088741
      dxz     :     0.008497
      dyz     :     0.026874
      dx2y2   :     0.015504
      dxy     :     0.021609
 55 O s       :     3.144907  s :     3.144907
      pz      :     1.470119  p :     4.370537
      px      :     1.403600
      py      :     1.496818
      dz2     :     0.017691  d :     0.111662
      dxz     :     0.021933
      dyz     :     0.033529
      dx2y2   :     0.021586
      dxy     :     0.016923
      f0      :     0.002047  f :     0.019697
      f+1     :     0.003271
      f-1     :     0.004012
      f+2     :     0.002879
      f-2     :     0.002570
      f+3     :     0.001443
      f-3     :     0.003476
 56 H s       :     0.608498  s :     0.608498
      pz      :     0.188920  p :     0.419520
      px      :     0.106873
      py      :     0.123727
      dz2     :     0.031976  d :     0.104291
      dxz     :     0.022194
      dyz     :     0.026043
      dx2y2   :     0.013945
      dxy     :     0.010133
 57 H s       :     0.627456  s :     0.627456
      pz      :     0.100086  p :     0.374861
      px      :     0.155940
      py      :     0.118834
      dz2     :     0.008400  d :     0.101685
      dxz     :     0.025002
      dyz     :     0.009228
      dx2y2   :     0.032786
      dxy     :     0.026268
 58 O s       :     3.202799  s :     3.202799
      pz      :     1.529331  p :     4.434350
      px      :     1.322416
      py      :     1.582603
      dz2     :     0.028492  d :     0.091060
      dxz     :     0.019529
      dyz     :     0.004377
      dx2y2   :     0.022979
      dxy     :     0.015683
      f0      :     0.002532  f :     0.019303
      f+1     :     0.003875
      f-1     :     0.001805
      f+2     :     0.002174
      f-2     :     0.003423
      f+3     :     0.000249
      f-3     :     0.005243
 59 H s       :     0.611189  s :     0.611189
      pz      :     0.095563  p :     0.342068
      px      :     0.133138
      py      :     0.113368
      dz2     :     0.008583  d :     0.091223
      dxz     :     0.024851
      dyz     :     0.005829
      dx2y2   :     0.024518
      dxy     :     0.027442
 60 H s       :     0.609958  s :     0.609958
      pz      :     0.150948  p :     0.368063
      px      :     0.106014
      py      :     0.111102
      dz2     :     0.028335  d :     0.097732
      dxz     :     0.022304
      dyz     :     0.018192
      dx2y2   :     0.012484
      dxy     :     0.016417
 61 O s       :     3.217135  s :     3.217135
      pz      :     1.436222  p :     4.491175
      px      :     1.568202
      py      :     1.486751
      dz2     :     0.009474  d :     0.071959
      dxz     :     0.024247
      dyz     :     0.016573
      dx2y2   :     0.017476
      dxy     :     0.004189
      f0      :     0.001771  f :     0.017127
      f+1     :     0.003671
      f-1     :     0.001527
      f+2     :     0.004883
      f-2     :     0.001450
      f+3     :     0.000860
      f-3     :     0.002965
 62 H s       :     0.635697  s :     0.635697
      pz      :     0.107610  p :     0.404035
      px      :     0.113523
      py      :     0.182903
      dz2     :     0.017874  d :     0.106329
      dxz     :     0.006643
      dyz     :     0.027059
      dx2y2   :     0.024988
      dxy     :     0.029764
 63 H s       :     0.588330  s :     0.588330
      pz      :     0.178310  p :     0.413002
      px      :     0.148916
      py      :     0.085775
      dz2     :     0.024390  d :     0.082850
      dxz     :     0.022761
      dyz     :     0.017249
      dx2y2   :     0.009293
      dxy     :     0.009157
 64 O s       :     3.184538  s :     3.184538
      pz      :     1.454411  p :     4.411582
      px      :     1.342302
      py      :     1.614869
      dz2     :     0.039186  d :     0.108217
      dxz     :     0.028717
      dyz     :     0.007633
      dx2y2   :     0.018114
      dxy     :     0.014567
      f0      :     0.005191  f :     0.020321
      f+1     :     0.006415
      f-1     :     0.000597
      f+2     :     0.002677
      f-2     :     0.001792
      f+3     :     0.000743
      f-3     :     0.002905
 65 H s       :     0.624035  s :     0.624035
      pz      :     0.169742  p :     0.389806
      px      :     0.103516
      py      :     0.116548
      dz2     :     0.034468  d :     0.105033
      dxz     :     0.023953
      dyz     :     0.026230
      dx2y2   :     0.008768
      dxy     :     0.011613
 66 H s       :     0.603022  s :     0.603022
      pz      :     0.100012  p :     0.354725
      px      :     0.138775
      py      :     0.115939
      dz2     :     0.009475  d :     0.095220
      dxz     :     0.027134
      dyz     :     0.006712
      dx2y2   :     0.024879
      dxy     :     0.027020
 67 O s       :     3.199884  s :     3.199884
      pz      :     1.625334  p :     4.443158
      px      :     1.475105
      py      :     1.342718
      dz2     :     0.008393  d :     0.072364
      dxz     :     0.018479
      dyz     :     0.004328
      dx2y2   :     0.024418
      dxy     :     0.016747
      f0      :     0.001354  f :     0.018651
      f+1     :     0.001143
      f-1     :     0.002045
      f+2     :     0.002190
      f-2     :     0.001563
      f+3     :     0.004885
      f-3     :     0.005471
 68 H s       :     0.619154  s :     0.619154
      pz      :     0.114369  p :     0.386206
      px      :     0.110554
      py      :     0.161283
      dz2     :     0.008340  d :     0.103410
      dxz     :     0.002286
      dyz     :     0.034504
      dx2y2   :     0.023815
      dxy     :     0.034464
 69 H s       :     0.613073  s :     0.613073
      pz      :     0.121247  p :     0.373131
      px      :     0.163371
      py      :     0.088513
      dz2     :     0.014869  d :     0.099462
      dxz     :     0.026991
      dyz     :     0.008081
      dx2y2   :     0.028789
      dxy     :     0.020732
 70 O s       :     3.219319  s :     3.219319
      pz      :     1.346768  p :     4.526635
      px      :     1.573724
      py      :     1.606143
      dz2     :     0.023469  d :     0.075509
      dxz     :     0.020260
      dyz     :     0.017000
      dx2y2   :     0.004672
      dxy     :     0.010108
      f0      :     0.004133  f :     0.018021
      f+1     :     0.005290
      f-1     :     0.000921
      f+2     :     0.001175
      f-2     :     0.004126
      f+3     :     0.001195
      f-3     :     0.001181
 71 H s       :     0.607885  s :     0.607885
      pz      :     0.103094  p :     0.390391
      px      :     0.138528
      py      :     0.148770
      dz2     :     0.017694  d :     0.092916
      dxz     :     0.016369
      dyz     :     0.014501
      dx2y2   :     0.024058
      dxy     :     0.020294
 72 H s       :     0.625359  s :     0.625359
      pz      :     0.175228  p :     0.410688
      px      :     0.125476
      py      :     0.109984
      dz2     :     0.029605  d :     0.101462
      dxz     :     0.032422
      dyz     :     0.030705
      dx2y2   :     0.004499
      dxy     :     0.004232
 73 O s       :     3.182565  s :     3.182565
      pz      :     1.545115  p :     4.414583
      px      :     1.326760
      py      :     1.542708
      dz2     :     0.011059  d :     0.094875
      dxz     :     0.028776
      dyz     :     0.014299
      dx2y2   :     0.011185
      dxy     :     0.029556
      f0      :     0.001145  f :     0.019904
      f+1     :     0.003763
      f-1     :     0.001300
      f+2     :     0.001229
      f-2     :     0.004394
      f+3     :     0.002708
      f-3     :     0.005364
 74 H s       :     0.609750  s :     0.609750
      pz      :     0.174332  p :     0.495359
      px      :     0.135058
      py      :     0.185970
      dz2     :     0.024470  d :     0.108554
      dxz     :     0.016559
      dyz     :     0.022012
      dx2y2   :     0.024659
      dxy     :     0.020855
 75 H s       :     0.614969  s :     0.614969
      pz      :     0.100457  p :     0.363756
      px      :     0.135212
      py      :     0.128087
      dz2     :     0.009395  d :     0.096456
      dxz     :     0.023801
      dyz     :     0.008429
      dx2y2   :     0.026206
      dxy     :     0.028625
 76 O s       :     3.192249  s :     3.192249
      pz      :     1.522103  p :     4.485306
      px      :     1.393310
      py      :     1.569893
      dz2     :     0.011384  d :     0.066862
      dxz     :     0.026876
      dyz     :     0.010694
      dx2y2   :     0.004801
      dxy     :     0.013107
      f0      :     0.002676  f :     0.016628
      f+1     :     0.004051
      f-1     :     0.002188
      f+2     :     0.001166
      f-2     :     0.003558
      f+3     :     0.001122
      f-3     :     0.001867
 77 H s       :     0.617826  s :     0.617826
      pz      :     0.186371  p :     0.408557
      px      :     0.109782
      py      :     0.112405
      dz2     :     0.028662  d :     0.097968
      dxz     :     0.022111
      dyz     :     0.022891
      dx2y2   :     0.013306
      dxy     :     0.010999
 78 H s       :     0.637992  s :     0.637992
      pz      :     0.125824  p :     0.402991
      px      :     0.147053
      py      :     0.130114
      dz2     :     0.012235  d :     0.106856
      dxz     :     0.027022
      dyz     :     0.012352
      dx2y2   :     0.030791
      dxy     :     0.024455
 79 O s       :     3.166561  s :     3.166561
      pz      :     1.311807  p :     4.386118
      px      :     1.494065
      py      :     1.580246
      dz2     :     0.028207  d :     0.081930
      dxz     :     0.021909
      dyz     :     0.003228
      dx2y2   :     0.020077
      dxy     :     0.008509
      f0      :     0.004677  f :     0.019230
      f+1     :     0.004939
      f-1     :     0.001307
      f+2     :     0.003385
      f-2     :     0.000877
      f+3     :     0.002050
      f-3     :     0.001995
 80 H s       :     0.613077  s :     0.613077
      pz      :     0.153489  p :     0.370647
      px      :     0.108930
      py      :     0.108228
      dz2     :     0.029723  d :     0.100720
      dxz     :     0.032932
      dyz     :     0.032237
      dx2y2   :     0.002384
      dxy     :     0.003444
 81 H s       :     0.634741  s :     0.634741
      pz      :     0.102679  p :     0.409718
      px      :     0.179223
      py      :     0.127817
      dz2     :     0.022526  d :     0.112010
      dxz     :     0.023912
      dyz     :     0.010906
      dx2y2   :     0.025248
      dxy     :     0.029417
 82 O s       :     3.225486  s :     3.225486
      pz      :     1.588469  p :     4.501313
      px      :     1.373206
      py      :     1.539638
      dz2     :     0.010086  d :     0.072663
      dxz     :     0.024814
      dyz     :     0.004588
      dx2y2   :     0.009509
      dxy     :     0.023666
      f0      :     0.000972  f :     0.017047
      f+1     :     0.002630
      f-1     :     0.001365
      f+2     :     0.002876
      f-2     :     0.003670
      f+3     :     0.003932
      f-3     :     0.001600
 83 H s       :     0.615005  s :     0.615005
      pz      :     0.104171  p :     0.358835
      px      :     0.106556
      py      :     0.148108
      dz2     :     0.008478  d :     0.092242
      dxz     :     0.014287
      dyz     :     0.017205
      dx2y2   :     0.030094
      dxy     :     0.022178
 84 H s       :     0.615943  s :     0.615943
      pz      :     0.164202  p :     0.449527
      px      :     0.172701
      py      :     0.112624
      dz2     :     0.025953  d :     0.099785
      dxz     :     0.024514
      dyz     :     0.012914
      dx2y2   :     0.015005
      dxy     :     0.021399
 85 O s       :     3.213183  s :     3.213183
      pz      :     1.628317  p :     4.486842
      px      :     1.426421
      py      :     1.432104
      dz2     :     0.015837  d :     0.090036
      dxz     :     0.007171
      dyz     :     0.020651
      dx2y2   :     0.035214
      dxy     :     0.011163
      f0      :     0.001429  f :     0.018079
      f+1     :     0.002143
      f-1     :     0.001063
      f+2     :     0.002994
      f-2     :     0.000737
      f+3     :     0.005689
      f-3     :     0.004024
 86 H s       :     0.628907  s :     0.628907
      pz      :     0.117391  p :     0.396951
      px      :     0.183593
      py      :     0.095967
      dz2     :     0.008856  d :     0.104892
      dxz     :     0.036508
      dyz     :     0.000853
      dx2y2   :     0.028289
      dxy     :     0.030386
 87 H s       :     0.586647  s :     0.586647
      pz      :     0.139757  p :     0.443853
      px      :     0.097195
      py      :     0.206902
      dz2     :     0.014885  d :     0.093293
      dxz     :     0.005911
      dyz     :     0.026635
      dx2y2   :     0.024159
      dxy     :     0.021704
 88 O s       :     3.225769  s :     3.225769
      pz      :     1.471744  p :     4.521425
      px      :     1.681632
      py      :     1.368049
      dz2     :     0.040169  d :     0.097938
      dxz     :     0.014034
      dyz     :     0.014740
      dx2y2   :     0.022362
      dxy     :     0.006632
      f0      :     0.003201  f :     0.016378
      f+1     :     0.001562
      f-1     :     0.005796
      f+2     :     0.000437
      f-2     :     0.000871
      f+3     :     0.001668
      f-3     :     0.002842
 89 H s       :     0.593248  s :     0.593248
      pz      :     0.232143  p :     0.416889
      px      :     0.102680
      py      :     0.082066
      dz2     :     0.033351  d :     0.092238
      dxz     :     0.027383
      dyz     :     0.022253
      dx2y2   :     0.004289
      dxy     :     0.004962
 90 H s       :     0.610401  s :     0.610401
      pz      :     0.075591  p :     0.344170
      px      :     0.104124
      py      :     0.164455
      dz2     :     0.008673  d :     0.088296
      dxz     :     0.000662
      dyz     :     0.023783
      dx2y2   :     0.024897
      dxy     :     0.030281
 91 O s       :     3.175028  s :     3.175028
      pz      :     1.600729  p :     4.473296
      px      :     1.502551
      py      :     1.370016
      dz2     :     0.010154  d :     0.087970
      dxz     :     0.013222
      dyz     :     0.008728
      dx2y2   :     0.038119
      dxy     :     0.017747
      f0      :     0.001350  f :     0.017617
      f+1     :     0.000838
      f-1     :     0.002519
      f+2     :     0.002616
      f-2     :     0.001438
      f+3     :     0.002764
      f-3     :     0.006092
 92 H s       :     0.580686  s :     0.580686
      pz      :     0.114479  p :     0.499564
      px      :     0.100214
      py      :     0.284871
      dz2     :     0.009432  d :     0.103532
      dxz     :     0.001068
      dyz     :     0.034885
      dx2y2   :     0.025535
      dxy     :     0.032611
 93 H s       :     0.646088  s :     0.646088
      pz      :     0.138275  p :     0.412399
      px      :     0.179706
      py      :     0.094417
      dz2     :     0.020072  d :     0.107364
      dxz     :     0.027271
      dyz     :     0.009584
      dx2y2   :     0.028112
      dxy     :     0.022325
 94 O s       :     3.203073  s :     3.203073
      pz      :     1.598876  p :     4.537429
      px      :     1.501865
      py      :     1.436688
      dz2     :     0.009719  d :     0.064711
      dxz     :     0.018676
      dyz     :     0.004969
      dx2y2   :     0.014969
      dxy     :     0.016379
      f0      :     0.000791  f :     0.014440
      f+1     :     0.002038
      f-1     :     0.001607
      f+2     :     0.003768
      f-2     :     0.001956
      f+3     :     0.002733
      f-3     :     0.001545
 95 H s       :     0.606490  s :     0.606490
      pz      :     0.092942  p :     0.341754
      px      :     0.091833
      py      :     0.156979
      dz2     :     0.008091  d :     0.087541
      dxz     :     0.005578
      dyz     :     0.023194
      dx2y2   :     0.027722
      dxy     :     0.022956
 96 H s       :     0.632656  s :     0.632656
      pz      :     0.166065  p :     0.423700
      px      :     0.162266
      py      :     0.095369
      dz2     :     0.027252  d :     0.104012
      dxz     :     0.025980
      dyz     :     0.013657
      dx2y2   :     0.020312
      dxy     :     0.016811
 97 O s       :     3.185846  s :     3.185846
      pz      :     1.598271  p :     4.528539
      px      :     1.358617
      py      :     1.571651
      dz2     :     0.006800  d :     0.076527
      dxz     :     0.011570
      dyz     :     0.010530
      dx2y2   :     0.022880
      dxy     :     0.024746
      f0      :     0.001951  f :     0.014896
      f+1     :     0.001933
      f-1     :     0.000508
      f+2     :     0.000909
      f-2     :     0.003323
      f+3     :     0.002968
      f-3     :     0.003304
 98 H s       :     0.636162  s :     0.636162
      pz      :     0.131868  p :     0.390823
      px      :     0.102829
      py      :     0.156125
      dz2     :     0.020539  d :     0.101893
      dxz     :     0.014828
      dyz     :     0.021086
      dx2y2   :     0.024391
      dxy     :     0.021050
 99 H s       :     0.609547  s :     0.609547
      pz      :     0.111941  p :     0.466252
      px      :     0.232195
      py      :     0.122116
      dz2     :     0.012041  d :     0.097772
      dxz     :     0.027962
      dyz     :     0.005682
      dx2y2   :     0.023520
      dxy     :     0.028568
100 O s       :     3.240869  s :     3.240869
      pz      :     1.564855  p :     4.539057
      px      :     1.533114
      py      :     1.441089
      dz2     :     0.013267  d :     0.064981
      dxz     :     0.018956
      dyz     :     0.002431
      dx2y2   :     0.022006
      dxy     :     0.008322
      f0      :     0.000388  f :     0.018180
      f+1     :     0.004319
      f-1     :     0.002594
      f+2     :     0.004671
      f-2     :     0.000762
      f+3     :     0.002912
      f-3     :     0.002535
101 H s       :     0.635337  s :     0.635337
      pz      :     0.165931  p :     0.407138
      px      :     0.143624
      py      :     0.097583
      dz2     :     0.031769  d :     0.102893
      dxz     :     0.025565
      dyz     :     0.016779
      dx2y2   :     0.014181
      dxy     :     0.014599
102 H s       :     0.593872  s :     0.593872
      pz      :     0.090596  p :     0.404203
      px      :     0.089625
      py      :     0.223981
      dz2     :     0.007602  d :     0.085694
      dxz     :     0.002806
      dyz     :     0.025091
      dx2y2   :     0.025964
      dxy     :     0.024231
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
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152 Q 
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155 Q 
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158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
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164 Q 
165 Q 
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168 Q 
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533 Q 
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546 Q 
547 Q 
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553 Q 
554 Q 
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556 Q 
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560 Q 
561 Q 
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570 Q 
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627 Q 
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630 Q 
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632 Q 
633 Q 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 Q 
640 Q 
641 Q 
642 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      6.3287     6.0000    -0.3287     3.5789     3.5789     0.0000
  1 H      0.7445     1.0000     0.2555     0.9031     0.9031     0.0000
  2 H      0.7808     1.0000     0.2192     0.9455     0.9455     0.0000
  3 C      6.2765     6.0000    -0.2765     3.6426     3.6426     0.0000
  4 H      0.8641     1.0000     0.1359     0.9887     0.9887     0.0000
  5 H      0.8377     1.0000     0.1623     0.9637     0.9637     0.0000
  6 C      6.1132     6.0000    -0.1132     3.6198     3.6198    -0.0000
  7 H      0.8268     1.0000     0.1732     1.0193     1.0193    -0.0000
  8 H      0.8352     1.0000     0.1648     0.9676     0.9676    -0.0000
  9 C      6.3193     6.0000    -0.3193     3.6991     3.6991     0.0000
 10 H      0.7937     1.0000     0.2063     0.9465     0.9465     0.0000
 11 H      0.7107     1.0000     0.2893     0.8886     0.8886    -0.0000
 12 O      8.6678     8.0000    -0.6678     1.7569     1.7569     0.0000
 13 H      0.6543     1.0000     0.3457     0.8701     0.8701     0.0000
 14 O      8.5237     8.0000    -0.5237     1.9546     1.9546    -0.0000
 15 H      0.7059     1.0000     0.2941     0.9125     0.9125    -0.0000
 16 O      8.4564     8.0000    -0.4564     1.9446     1.9446    -0.0000
 17 H      0.7927     1.0000     0.2073     1.0141     1.0141    -0.0000
 18 H      0.7635     1.0000     0.2365     0.9878     0.9878    -0.0000
 19 O      8.6151     8.0000    -0.6151     2.0394     2.0394     0.0000
 20 H      0.7418     1.0000     0.2582     0.9302     0.9302    -0.0000
 21 H      0.6769     1.0000     0.3231     0.9136     0.9136    -0.0000
 22 O      8.6240     8.0000    -0.6240     1.9697     1.9697    -0.0000
 23 H      0.6608     1.0000     0.3392     0.9102     0.9102    -0.0000
 24 H      0.7512     1.0000     0.2488     0.9451     0.9451    -0.0000
 25 O      8.5335     8.0000    -0.5335     1.9247     1.9247     0.0000
 26 H      0.7283     1.0000     0.2717     0.9655     0.9655    -0.0000
 27 H      0.7779     1.0000     0.2221     0.9859     0.9859    -0.0000
 28 O      8.6206     8.0000    -0.6206     2.0690     2.0690    -0.0000
 29 H      0.7942     1.0000     0.2058     0.9781     0.9781    -0.0000
 30 H      0.6312     1.0000     0.3688     0.8965     0.8965    -0.0000
 31 O      8.5768     8.0000    -0.5768     1.8635     1.8635    -0.0000
 32 H      0.7412     1.0000     0.2588     0.9782     0.9782    -0.0000
 33 H      0.6579     1.0000     0.3421     0.9052     0.9052     0.0000
 34 O      8.5917     8.0000    -0.5917     1.8663     1.8663    -0.0000
 35 H      0.7217     1.0000     0.2783     0.9540     0.9540    -0.0000
 36 H      0.6792     1.0000     0.3208     0.9171     0.9171    -0.0000
 37 O      8.5071     8.0000    -0.5071     1.9746     1.9746    -0.0000
 38 H      0.6726     1.0000     0.3274     0.8978     0.8978    -0.0000
 39 H      0.7690     1.0000     0.2310     1.0014     1.0014    -0.0000
 40 O      8.5143     8.0000    -0.5143     2.0068     2.0068     0.0000
 41 H      0.7287     1.0000     0.2713     0.9650     0.9650     0.0000
 42 H      0.7613     1.0000     0.2387     0.9887     0.9887    -0.0000
 43 O      8.4908     8.0000    -0.4908     1.9480     1.9480    -0.0000
 44 H      0.7334     1.0000     0.2666     0.9472     0.9472    -0.0000
 45 H      0.7581     1.0000     0.2419     0.9579     0.9579    -0.0000
 46 O      8.5383     8.0000    -0.5383     1.9346     1.9346     0.0000
 47 H      0.7477     1.0000     0.2523     0.9704     0.9704    -0.0000
 48 H      0.6755     1.0000     0.3245     0.9157     0.9157     0.0000
 49 O      8.5358     8.0000    -0.5358     1.9850     1.9850     0.0000
 50 H      0.7126     1.0000     0.2874     0.9631     0.9631    -0.0000
 51 H      0.7359     1.0000     0.2641     0.9850     0.9850     0.0000
 52 O      8.5459     8.0000    -0.5459     1.8910     1.8910    -0.0000
 53 H      0.7636     1.0000     0.2364     1.0084     1.0084    -0.0000
 54 H      0.7065     1.0000     0.2935     0.9694     0.9694    -0.0000
 55 O      8.5100     8.0000    -0.5100     1.9225     1.9225    -0.0000
 56 H      0.7068     1.0000     0.2932     0.9475     0.9475    -0.0000
 57 H      0.7581     1.0000     0.2419     0.9774     0.9774     0.0000
 58 O      8.5632     8.0000    -0.5632     1.9181     1.9181    -0.0000
 59 H      0.7062     1.0000     0.2938     0.9451     0.9451     0.0000
 60 H      0.6644     1.0000     0.3356     0.9090     0.9090    -0.0000
 61 O      8.6240     8.0000    -0.6240     1.9636     1.9636    -0.0000
 62 H      0.7150     1.0000     0.2850     0.9474     0.9474    -0.0000
 63 H      0.6436     1.0000     0.3564     0.9109     0.9109     0.0000
 64 O      8.5463     8.0000    -0.5463     1.9858     1.9858     0.0000
 65 H      0.7547     1.0000     0.2453     0.9622     0.9622    -0.0000
 66 H      0.6730     1.0000     0.3270     0.9297     0.9297     0.0000
 67 O      8.5367     8.0000    -0.5367     1.9823     1.9823     0.0000
 68 H      0.7223     1.0000     0.2777     0.9733     0.9733     0.0000
 69 H      0.7093     1.0000     0.2907     0.9655     0.9655     0.0000
 70 O      8.5651     8.0000    -0.5651     1.8947     1.8947    -0.0000
 71 H      0.7077     1.0000     0.2923     0.9743     0.9743    -0.0000
 72 H      0.7362     1.0000     0.2638     1.0012     1.0012     0.0000
 73 O      8.5616     8.0000    -0.5616     1.8714     1.8714    -0.0000
 74 H      0.7473     1.0000     0.2527     0.9333     0.9333    -0.0000
 75 H      0.6987     1.0000     0.3013     0.9489     0.9489    -0.0000
 76 O      8.5335     8.0000    -0.5335     1.9542     1.9542     0.0000
 77 H      0.7184     1.0000     0.2816     0.9751     0.9751    -0.0000
 78 H      0.7481     1.0000     0.2519     0.9791     0.9791     0.0000
 79 O      8.4702     8.0000    -0.4702     2.0030     2.0030     0.0000
 80 H      0.7187     1.0000     0.2813     0.9613     0.9613     0.0000
 81 H      0.7625     1.0000     0.2375     0.9999     0.9999    -0.0000
 82 O      8.6092     8.0000    -0.6092     1.8323     1.8323     0.0000
 83 H      0.6725     1.0000     0.3275     0.9254     0.9254     0.0000
 84 H      0.7407     1.0000     0.2593     0.9919     0.9919     0.0000
 85 O      8.6175     8.0000    -0.6175     1.8635     1.8635    -0.0000
 86 H      0.7030     1.0000     0.2970     0.9628     0.9628    -0.0000
 87 H      0.7041     1.0000     0.2959     0.9681     0.9681    -0.0000
 88 O      8.6863     8.0000    -0.6863     1.8661     1.8661    -0.0000
 89 H      0.6635     1.0000     0.3365     0.9419     0.9419    -0.0000
 90 H      0.6576     1.0000     0.3424     0.9170     0.9170    -0.0000
 91 O      8.5477     8.0000    -0.5477     1.8159     1.8159     0.0000
 92 H      0.6756     1.0000     0.3244     0.9355     0.9355     0.0000
 93 H      0.8198     1.0000     0.1802     1.0416     1.0416    -0.0000
 94 O      8.6567     8.0000    -0.6567     1.8531     1.8531    -0.0000
 95 H      0.6496     1.0000     0.3504     0.9207     0.9207    -0.0000
 96 H      0.7218     1.0000     0.2782     0.9561     0.9561     0.0000
 97 O      8.5846     8.0000    -0.5846     1.8424     1.8424     0.0000
 98 H      0.7612     1.0000     0.2388     1.0209     1.0209     0.0000
 99 H      0.6700     1.0000     0.3300     0.9376     0.9376     0.0000
100 O      8.5173     8.0000    -0.5173     1.8477     1.8477    -0.0000
101 H      0.8186     1.0000     0.1814     1.0099     1.0099    -0.0000
102 H      0.7043     1.0000     0.2957     0.9685     0.9685    -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
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430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
640 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
641 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
642 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9873 B(  0-C ,  2-H ) :   1.0144 B(  0-C ,  3-C ) :   0.6921 
B(  0-C , 14-O ) :   0.8804 B(  3-C ,  4-H ) :   1.0476 B(  3-C ,  5-H ) :   1.0314 
B(  3-C ,  6-C ) :   0.8240 B(  6-C ,  7-H ) :   0.9998 B(  6-C ,  8-H ) :   0.9487 
B(  6-C ,  9-C ) :   0.9004 B(  9-C , 10-H ) :   0.9773 B(  9-C , 11-H ) :   0.9402 
B(  9-C , 12-O ) :   0.6982 B( 12-O , 13-H ) :   0.9030 B( 12-O , 49-O ) :   0.1766 
B( 14-O , 15-H ) :   0.9729 B( 14-O , 46-O ) :   0.1169 B( 16-O , 17-H ) :   0.9636 
B( 16-O , 18-H ) :   0.9387 B( 19-O , 20-H ) :   0.8972 B( 19-O , 21-H ) :   0.9259 
B( 19-O , 79-O ) :   0.1133 B( 22-O , 23-H ) :   0.8537 B( 22-O , 24-H ) :   0.9699 
B( 25-O , 26-H ) :   0.9274 B( 25-O , 27-H ) :   0.9242 B( 28-O , 29-H ) :   1.0003 
B( 28-O , 30-H ) :   0.8587 B( 31-O , 32-H ) :   0.9651 B( 31-O , 33-H ) :   0.8934 
B( 34-O , 35-H ) :   0.8980 B( 34-O , 36-H ) :   0.8617 B( 37-O , 38-H ) :   0.8931 
B( 37-O , 39-H ) :   0.9699 B( 40-O , 41-H ) :   0.9409 B( 40-O , 42-H ) :   0.9381 
B( 43-O , 44-H ) :   0.9153 B( 43-O , 45-H ) :   0.9520 B( 46-O , 47-H ) :   0.9712 
B( 46-O , 48-H ) :   0.9104 B( 49-O , 50-H ) :   0.9676 B( 49-O , 51-H ) :   0.9723 
B( 52-O , 53-H ) :   0.9563 B( 52-O , 54-H ) :   0.9552 B( 55-O , 56-H ) :   0.8771 
B( 55-O , 57-H ) :   0.9625 B( 58-O , 59-H ) :   0.9362 B( 58-O , 60-H ) :   0.8962 
B( 61-O , 62-H ) :   0.9469 B( 61-O , 63-H ) :   0.8834 B( 64-O , 65-H ) :   0.9536 
B( 64-O , 66-H ) :   0.9230 B( 67-O , 68-H ) :   0.9665 B( 67-O , 69-H ) :   0.9526 
B( 70-O , 71-H ) :   0.9068 B( 70-O , 72-H ) :   0.9628 B( 73-O , 74-H ) :   0.8774 
B( 73-O , 75-H ) :   0.9338 B( 76-O , 77-H ) :   0.9324 B( 76-O , 78-H ) :   0.9668 
B( 79-O , 80-H ) :   0.9536 B( 79-O , 81-H ) :   0.9873 B( 82-O , 83-H ) :   0.9126 
B( 82-O , 84-H ) :   0.8779 B( 85-O , 86-H ) :   0.9556 B( 85-O , 87-H ) :   0.8945 
B( 88-O , 89-H ) :   0.8759 B( 88-O , 90-H ) :   0.9100 B( 91-O , 92-H ) :   0.8465 
B( 91-O , 93-H ) :   0.9682 B( 94-O , 95-H ) :   0.9107 B( 94-O , 96-H ) :   0.9327 
B( 97-O , 98-H ) :   0.9772 B( 97-O , 99-H ) :   0.8545 B(100-O ,101-H ) :   0.9629 
B(100-O ,102-H ) :   0.8828 

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

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

Total SCF time: 0 days 0 hours 10 min 1 sec 

Total time                  ....     601.313 sec
Sum of individual times     ....     584.317 sec  ( 97.2%)

Fock matrix formation       ....     520.180 sec  ( 86.5%)
  Split-RI-J                ....      42.752 sec  (  8.2% of F)
  Chain of spheres X        ....     440.218 sec  ( 84.6% of F)
  XC integration            ....      29.934 sec  (  5.8% of F)
    Basis function eval.    ....       5.346 sec  ( 17.9% of XC)
    Density eval.           ....      12.684 sec  ( 42.4% of XC)
    XC-Functional eval.     ....       0.272 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.686 sec  ( 25.7% of XC)
Diagonalization             ....       9.969 sec  (  1.7%)
Density matrix formation    ....       1.900 sec  (  0.3%)
Population analysis         ....       3.218 sec  (  0.5%)
Initial guess               ....       5.480 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.902 sec  (  1.8%)
SOSCF solution              ....      10.394 sec  (  1.7%)
Grid generation             ....      22.276 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 1048.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2700.511892412142
-------------------------   --------------------



           ************************************************************
           *        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                  ...  643
Basis set dimensions             ... 2562
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 25.5 sec)
RI-J gradient            (SHARK) ... done (  9.9 sec)
COSX-gradient                    ... done (118.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1620 FIXED CARTESIAN COORDINATES
   1   C   :   -0.006537198    0.036355856   -0.009450549
   2   H   :    0.009575228    0.012998084   -0.010202936
   3   H   :    0.023140050   -0.014668793    0.006230410
   4   C   :   -0.002199067   -0.029853899   -0.020051795
   5   H   :   -0.006479598   -0.000475843    0.007694955
   6   H   :    0.005888745    0.006393250    0.001077103
   7   C   :    0.020778198   -0.054007052   -0.008252523
   8   H   :   -0.020797478    0.002627951    0.003561967
   9   H   :    0.016758257    0.012403222    0.023388785
  10   C   :   -0.038498756    0.001685798   -0.024516696
  11   H   :   -0.003393760    0.005234991    0.009224941
  12   H   :    0.010057869    0.009690234    0.003702660
  13   O   :   -0.010509941    0.020329110    0.019060703
  14   H   :    0.014738126   -0.013148217   -0.022333247
  15   O   :   -0.018644165    0.010820914    0.024186384
  16   H   :    0.003207663    0.000356933   -0.005512870
  17   O   :   -0.004104144   -0.010728386   -0.016225787
  18   H   :   -0.003026824    0.013174272    0.009259351
  19   H   :    0.008790956   -0.000190865    0.007685413
  20   O   :   -0.039815274    0.032018542    0.019114935
  21   H   :    0.043162741   -0.013737920   -0.023715996
  22   H   :   -0.000763898   -0.010933119    0.000747357
  23   O   :    0.035046695    0.025623519    0.046652408
  24   H   :   -0.015742630    0.002118656   -0.008857487
  25   H   :   -0.014687170   -0.024220093   -0.037874068
  26   O   :   -0.003322147   -0.017616174    0.041153581
  27   H   :   -0.008080267    0.013009299   -0.020369670
  28   H   :    0.014999142    0.006653765   -0.018351399
  29   O   :   -0.014381478    0.041293380   -0.047650447
  30   H   :   -0.009179633   -0.010566593    0.037169087
  31   H   :    0.021376424   -0.030437678    0.013305447
  32   O   :   -0.007854863    0.014114769   -0.005748668
  33   H   :    0.002503308   -0.006443826    0.001494412
  34   H   :   -0.013896585   -0.013897245    0.008745265
  35   O   :   -0.010324000    0.012522386   -0.008940400
  36   H   :    0.002184642   -0.026487017   -0.000707100
  37   H   :   -0.002358118    0.014650180    0.004906282
  38   O   :   -0.048374743    0.018957045    0.043300060
  39   H   :   -0.001893886    0.001675742   -0.032481122
  40   H   :    0.045063648   -0.028333360   -0.003658558
  41   O   :   -0.003780244   -0.014288603    0.012586247
  42   H   :    0.005831402    0.007812505   -0.001713378
  43   H   :    0.004672463    0.013473630   -0.010308403
  44   O   :   -0.038040313    0.027886317    0.009912917
  45   H   :   -0.009533397    0.000924547    0.001293295
  46   H   :    0.049377621   -0.031298925   -0.015231792
  47   O   :   -0.038342670   -0.002416478   -0.005994720
  48   H   :    0.045846376   -0.005237151    0.005453219
  49   H   :   -0.001677477    0.014090457   -0.009052148
  50   O   :   -0.003740734    0.036416858    0.003934157
  51   H   :    0.013511347   -0.011786690    0.008663559
  52   H   :   -0.012324917   -0.023989831   -0.002571159
  53   O   :   -0.004662000    0.037678962   -0.019438509
  54   H   :    0.005490530   -0.019820301    0.003860978
  55   H   :   -0.006243741   -0.011561438    0.025851644
  56   O   :    0.003445477    0.005489810   -0.028128861
  57   H   :    0.005281950    0.000706891    0.027016247
  58   H   :   -0.010499170    0.001428897    0.009043010
  59   O   :   -0.017136008   -0.013053782    0.000855471
  60   H   :    0.019659622    0.009402636    0.002766621
  61   H   :    0.009842697   -0.003201843    0.009063306
  62   O   :    0.028464720    0.012913708    0.025954002
  63   H   :   -0.002463230   -0.026900986   -0.012888929
  64   H   :   -0.016164770    0.008653441   -0.026997955
  65   O   :    0.021168903   -0.010779770   -0.000692852
  66   H   :   -0.019161734    0.005103390    0.016335234
  67   H   :    0.000500298   -0.000153514    0.004872757
  68   O   :    0.000913741   -0.010770004   -0.004493810
  69   H   :   -0.005493416    0.025718452    0.005861547
  70   H   :    0.008412138   -0.016180418    0.002543950
  71   O   :    0.010411483   -0.008051011   -0.017097277
  72   H   :   -0.020328978    0.008923735   -0.000010770
  73   H   :   -0.000006242    0.006161904    0.012382926
  74   O   :    0.024988448    0.010392330   -0.019351834
  75   H   :   -0.020977332   -0.012912906    0.017203001
  76   H   :    0.005852990    0.002967647   -0.004079333
  77   O   :    0.024259760    0.010504340   -0.014606462
  78   H   :    0.001481269   -0.002837754   -0.000646658
  79   H   :   -0.024243449   -0.016096158    0.007338845
  80   O   :    0.039354578   -0.010609877   -0.016504300
  81   H   :    0.000785844    0.000706291   -0.018547519
  82   H   :   -0.039808608    0.016830673    0.032940705
  83   O   :    0.029926050   -0.014776088    0.000579240
  84   H   :   -0.003338404    0.007293504   -0.010707854
  85   H   :   -0.017393349    0.000255769   -0.002625339
  86   O   :    0.015678246    0.024744409   -0.001452966
  87   H   :   -0.028189686   -0.010665123    0.004762444
  88   H   :    0.007159488   -0.026238174    0.003802952
  89   O   :    0.018165070   -0.015792745   -0.001210784
  90   H   :   -0.005601144   -0.018731810   -0.016785239
  91   H   :    0.001671627    0.025814978    0.004894049
  92   O   :   -0.023779369   -0.024523206    0.011733104
  93   H   :    0.000415084    0.019222492    0.008226276
  94   H   :    0.017422621   -0.006115878   -0.012201882
  95   O   :    0.037622854    0.021977149    0.022926274
  96   H   :   -0.009852982   -0.021534239   -0.001399858
  97   H   :   -0.011797670    0.005239290   -0.014679310
  98   O   :    0.007478107    0.037331203    0.010038431
  99   H   :   -0.005791466   -0.008710185    0.000001857
 100   H   :   -0.000195557   -0.015209694   -0.009126030
 101   O   :    0.013291694   -0.030588896    0.007317064
 102   H   :   -0.008714408    0.006189535   -0.008764649
 103   H   :   -0.009522782    0.023780791    0.011923977
 104   Q   :   -0.156561394    0.031282016   -0.202347905
 105   Q   :    0.175522257    0.181017095    0.111505314
 106   Q   :   -0.010144903   -0.218033294    0.092569580
 107   Q   :   -0.045617854    0.307507949    0.000409400
 108   Q   :    0.279975044   -0.115124424   -0.006034493
 109   Q   :   -0.233682989   -0.183095611    0.004740914
 110   Q   :    0.014989212    0.284295045   -0.006139847
 111   Q   :   -0.169521006   -0.158218388    0.200265262
 112   Q   :    0.155403609   -0.134305844   -0.190076529
 113   Q   :    0.084907977   -0.008959692    0.268274738
 114   Q   :    0.185115885    0.117323655   -0.202505464
 115   Q   :   -0.273919704   -0.105116688   -0.066420007
 116   Q   :   -0.244933075   -0.036388400    0.136544876
 117   Q   :    0.148531704   -0.241663470   -0.087057001
 118   Q   :    0.105985973    0.273830297   -0.058423304
 119   Q   :   -0.263422100   -0.161299636    0.075929224
 120   Q   :    0.206063779    0.009425100    0.200245307
 121   Q   :    0.040536931    0.153837606   -0.265062218
 122   Q   :    0.239864484    0.099396617    0.084513133
 123   Q   :   -0.215151799   -0.007886101    0.104769826
 124   Q   :   -0.007723039   -0.080940341   -0.183347524
 125   Q   :    0.131563589    0.226859190    0.004260742
 126   Q   :   -0.125780940   -0.125889458   -0.181291596
 127   Q   :   -0.010447277   -0.097948815    0.167146249
 128   Q   :    0.088025627    0.163598738   -0.218231927
 129   Q   :   -0.068357735    0.068777081    0.230397461
 130   Q   :   -0.018438643   -0.227448032   -0.027217484
 131   Q   :   -0.237856904   -0.049875003   -0.107210725
 132   Q   :    0.123446782    0.236094285    0.074455461
 133   Q   :    0.108700402   -0.182713570    0.029249465
 134   Q   :    0.007581667    0.164553300   -0.230838517
 135   Q   :   -0.150130377    0.033258524    0.221593247
 136   Q   :    0.139139109   -0.198340779    0.000075042
 137   Q   :   -0.155932857    0.125993158   -0.167330798
 138   Q   :   -0.011507679    0.036986904    0.271626926
 139   Q   :    0.161644780   -0.165155022   -0.100419936
 140   Q   :    0.134713851   -0.231769740    0.010904997
 141   Q   :   -0.066702802    0.150090729   -0.249450787
 142   Q   :   -0.074591340    0.077802153    0.230163129
 143   Q   :   -0.029358680   -0.131642414   -0.259305336
 144   Q   :    0.203392579   -0.096992841    0.183822700
 145   Q   :   -0.155782553    0.221976408    0.071598694
 146   Q   :    0.173264701    0.201240458    0.022216154
 147   Q   :   -0.259861548    0.028870914    0.100568335
 148   Q   :    0.098538937   -0.228201773   -0.114163333
 149   Q   :    0.200220050   -0.149004721    0.217671023
 150   Q   :   -0.112291963    0.264962770    0.070704111
 151   Q   :   -0.100241589   -0.116710860   -0.286759993
 152   Q   :   -0.113839397   -0.009550080   -0.209928385
 153   Q   :    0.139081827    0.217857991    0.122843552
 154   Q   :   -0.017854390   -0.212925093    0.092075234
 155   Q   :    0.217800047   -0.093802025   -0.174428357
 156   Q   :   -0.015511280   -0.033191698    0.264870244
 157   Q   :   -0.189101061    0.118239922   -0.087278254
 158   Q   :   -0.269551148    0.072515747   -0.033802443
 159   Q   :    0.129909687   -0.002936793    0.251174449
 160   Q   :    0.129036521   -0.076388325   -0.229200696
 161   Q   :   -0.119267097    0.184018039    0.050014191
 162   Q   :    0.164482120   -0.146182322    0.162683928
 163   Q   :   -0.034411045   -0.038331750   -0.213579408
 164   Q   :    0.255610766    0.070474937    0.154225297
 165   Q   :    0.008647052   -0.158047835   -0.283583485
 166   Q   :   -0.267089788    0.090943013    0.125311747
 167   Q   :    0.230239834   -0.023599731    0.119774862
 168   Q   :   -0.079746628   -0.194914467   -0.237723034
 169   Q   :   -0.159239516    0.218871266    0.111403559
 170   Q   :   -0.045493125    0.015898334   -0.248257405
 171   Q   :   -0.063376179    0.157924896    0.171023322
 172   Q   :    0.096914151   -0.174162199    0.071602297
 173   Q   :   -0.123244940    0.116578519   -0.256727361
 174   Q   :    0.282081266   -0.027047101    0.018237154
 175   Q   :   -0.164398750   -0.093679618    0.248796311
 176   Q   :   -0.134698592    0.213893202    0.151901249
 177   Q   :    0.272276120   -0.144855331    0.063701189
 178   Q   :   -0.136616761   -0.069052148   -0.223100368
 179   Q   :   -0.090327016    0.058180980    0.253709354
 180   Q   :    0.265312771   -0.150989113   -0.043155122
 181   Q   :   -0.179885472    0.089291230   -0.207538012
 182   Q   :    0.109372443    0.131686219    0.218553984
 183   Q   :    0.173816896   -0.149195026   -0.203547836
 184   Q   :   -0.292873531    0.016394117   -0.017893726
 185   Q   :   -0.010565291    0.200959943    0.236091358
 186   Q   :    0.063413604    0.095223591   -0.284485866
 187   Q   :   -0.051071351   -0.286855827    0.048818623
 188   Q   :   -0.199087943   -0.081927657    0.180865778
 189   Q   :   -0.051530405    0.148833340   -0.235566464
 190   Q   :    0.247689661   -0.080920897    0.056255630
 191   Q   :    0.052294684    0.272128793   -0.003945705
 192   Q   :   -0.262598530   -0.121229536    0.032369822
 193   Q   :    0.205896347   -0.146044787   -0.030420317
 194   Q   :    0.175443256    0.205958128   -0.049841076
 195   Q   :    0.005583734   -0.186195942    0.222882124
 196   Q   :   -0.188091969   -0.023049720   -0.166233493
 197   Q   :    0.125539309   -0.066419936   -0.212064865
 198   Q   :    0.133367203    0.155332643    0.192068442
 199   Q   :   -0.259598476   -0.080505380    0.032524912
 200   Q   :   -0.122388603   -0.088450584   -0.223535318
 201   Q   :    0.141314637    0.297767134   -0.002753642
 202   Q   :   -0.013407994   -0.205432325    0.223233243
 203   Q   :   -0.226286166    0.038468129    0.181167575
 204   Q   :    0.290084021   -0.067604772    0.084898697
 205   Q   :   -0.078474434    0.033656316   -0.269058363
 206   Q   :    0.055884391   -0.028773685    0.326174063
 207   Q   :   -0.069650614   -0.220373402   -0.146989490
 208   Q   :    0.012718719    0.259751563   -0.176267368
 209   Q   :   -0.108435845   -0.241508348    0.120081485
 210   Q   :   -0.118791790    0.169297678   -0.150719095
 211   Q   :    0.227069772    0.059702567    0.037415489
 212   Q   :    0.237886780    0.102500219   -0.072999250
 213   Q   :   -0.061829433   -0.186369715    0.190213925
 214   Q   :   -0.175759677    0.084139298   -0.120539888
 215   Q   :   -0.205533365    0.200894936    0.049229433
 216   Q   :    0.228684119    0.034868245   -0.143254653
 217   Q   :   -0.030541531   -0.229869699    0.098414913
 218   Q   :    0.252487128   -0.166686485   -0.140348204
 219   Q   :    0.058575521    0.255263856    0.100958521
 220   Q   :   -0.311464538   -0.095128296    0.035785614
 221   Q   :   -0.227968031    0.182227775    0.118213408
 222   Q   :    0.026989130   -0.067908595   -0.278655541
 223   Q   :    0.202026224   -0.105877178    0.167181994
 224   Q   :    0.203399466   -0.040100396   -0.188418800
 225   Q   :    0.035396982    0.141781779    0.226003143
 226   Q   :   -0.236785566   -0.103552740   -0.042675471
 227   Q   :   -0.030345174    0.265015289    0.100264817
 228   Q   :   -0.173296284   -0.200420424    0.085357248
 229   Q   :    0.204263249   -0.065327517   -0.185719561
 230   Q   :   -0.122768362   -0.250180971    0.019635243
 231   Q   :   -0.150750670    0.250987624    0.079012883
 232   Q   :    0.265029741    0.001991988   -0.094552534
 233   Q   :    0.050925440    0.081134687    0.286468869
 234   Q   :    0.141110391    0.084238394   -0.228710740
 235   Q   :   -0.192931705   -0.154624781   -0.046411107
 236   Q   :    0.056951776    0.159074254   -0.213024752
 237   Q   :   -0.160772444   -0.253683942    0.013489260
 238   Q   :    0.099814712    0.092827136    0.195338557
 239   Q   :   -0.067901832   -0.023933568    0.265413077
 240   Q   :    0.105684998    0.208353165   -0.140196675
 241   Q   :   -0.047651164   -0.192447254   -0.133864716
 242   Q   :   -0.176347648   -0.165065636   -0.165686219
 243   Q   :    0.319532483    0.021457689   -0.024882464
 244   Q   :   -0.146725672    0.140365953    0.193643057
 245   Q   :    0.240705846    0.188933592    0.063342944
 246   Q   :    0.015656898   -0.281065237    0.040172651
 247   Q   :   -0.261273892    0.087255337   -0.103963752
 248   Q   :    0.044859860   -0.069104833    0.251574388
 249   Q   :   -0.205216025    0.022034383   -0.165142825
 250   Q   :    0.156108146    0.047459767   -0.084279738
 251   Q   :    0.275162233   -0.059185168   -0.045023445
 252   Q   :   -0.190236534    0.054803855   -0.169271593
 253   Q   :   -0.078495951   -0.007190393    0.214809284
 254   Q   :   -0.109674506   -0.195180327   -0.197731169
 255   Q   :   -0.111289370    0.280273434    0.055129839
 256   Q   :    0.214685064   -0.078487862    0.126660498
 257   Q   :    0.180132796   -0.117194716   -0.193870294
 258   Q   :   -0.089746912   -0.087081960    0.248168325
 259   Q   :   -0.088459926    0.199890225   -0.053662123
 260   Q   :   -0.078952907    0.184577732   -0.248451394
 261   Q   :    0.256248375   -0.191090641    0.038801783
 262   Q   :   -0.179292557    0.009660213    0.209018127
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 542   Q   :   -0.007355679   -0.057563057    0.260437939
 543   Q   :   -0.060706546    0.219885905   -0.139900590
 544   Q   :    0.053815557   -0.162903690   -0.112445607
 545   Q   :   -0.042145407    0.281090831    0.035451105
 546   Q   :    0.242723198   -0.119940840    0.068994411
 547   Q   :   -0.196421723   -0.169636098   -0.095110623
 548   Q   :   -0.020929283   -0.137810991    0.253160025
 549   Q   :    0.183540244    0.146853215   -0.083748321
 550   Q   :   -0.172818696   -0.011240352   -0.166270440
 551   Q   :   -0.077711852    0.267862199   -0.006330498
 552   Q   :    0.282468981   -0.090609981   -0.045246593
 553   Q   :   -0.203009798   -0.172768906    0.053655126
 554   Q   :   -0.228692439   -0.148482663    0.018967410
 555   Q   :    0.031949640    0.270314836   -0.046115357
 556   Q   :    0.201034617   -0.118301376    0.021027258
 557   Q   :   -0.004298214    0.117998846   -0.262000172
 558   Q   :    0.110343233    0.110649987    0.234045082
 559   Q   :   -0.102057823   -0.225384702    0.022537693
 560   Q   :    0.039850331   -0.033594203    0.302599907
 561   Q   :   -0.237948366    0.046282304   -0.121274673
 562   Q   :    0.197675057   -0.008985423   -0.179862502
 563   Q   :    0.227466423    0.135683979    0.059494886
 564   Q   :   -0.198961112   -0.059460852    0.188107706
 565   Q   :   -0.027596799   -0.077491272   -0.254003282
 566   Q   :   -0.147704480    0.045976826   -0.226707100
 567   Q   :    0.250159496   -0.169030679    0.008548671
 568   Q   :   -0.104551721    0.119532343    0.228038459
 569   Q   :   -0.167591461   -0.194906291    0.096389490
 570   Q   :    0.172697783   -0.048198525   -0.184139916
 571   Q   :   -0.015174541    0.235070554    0.088920843
 572   Q   :   -0.088136289   -0.125538902    0.201151740
 573   Q   :    0.054963612    0.286498191   -0.017484843
 574   Q   :    0.023681306   -0.146123670   -0.189852789
 575   Q   :   -0.093781248    0.209255541   -0.174230497
 576   Q   :    0.111697288    0.024758994    0.245168853
 577   Q   :   -0.014104816   -0.233766559   -0.068414185
 578   Q   :   -0.249223273   -0.090498911    0.157452107
 579   Q   :    0.014810392    0.231877336   -0.208474893
 580   Q   :    0.237695954   -0.136801824    0.052624038
 581   Q   :    0.240623959   -0.039044225    0.127347469
 582   Q   :   -0.051663986    0.020689969   -0.258997926
 583   Q   :   -0.188483432    0.023012498    0.137939005
 584   Q   :   -0.172497013    0.123934273    0.180721111
 585   Q   :   -0.065141925   -0.208115363   -0.121308245
 586   Q   :    0.239123333    0.101166438   -0.060464124
 587   Q   :    0.282422485    0.094776278    0.033357066
 588   Q   :   -0.114789569   -0.098962915   -0.253498846
 589   Q   :   -0.168334281   -0.010898311    0.219985402
 590   Q   :    0.259105901    0.036656649    0.007685372
 591   Q   :   -0.164598201   -0.198316992   -0.177317494
 592   Q   :   -0.098997675    0.159136579    0.164161972
 593   Q   :    0.186432639    0.131323496    0.173601531
 594   Q   :   -0.285532459    0.058839868   -0.019481004
 595   Q   :    0.100179532   -0.187491991   -0.158501472
 596   Q   :   -0.269226176    0.090250743    0.014384936
 597   Q   :    0.056376643   -0.316533466    0.004308853
 598   Q   :    0.218373816    0.222324841   -0.028323056
 599   Q   :   -0.001725248   -0.041142976    0.279206467
 600   Q   :    0.211578286    0.109889737   -0.153495105
 601   Q   :   -0.202031792   -0.075314864   -0.131223742
 602   Q   :    0.101181522    0.242511137    0.197788107
 603   Q   :   -0.269322047    0.011701211   -0.085324936
 604   Q   :    0.178134166   -0.253187889   -0.102516064
 605   Q   :    0.003091750    0.101519371   -0.278143935
 606   Q   :   -0.000082193   -0.219620160    0.082265015
 607   Q   :   -0.012609049    0.122807304    0.188847961
 608   Q   :   -0.045930679   -0.246738152    0.037319305
 609   Q   :   -0.147804425    0.185335030   -0.173647425
 610   Q   :    0.182543363    0.060320425    0.130797977
 611   Q   :   -0.196231514   -0.167470206    0.051467032
 612   Q   :    0.176026140    0.142937492    0.177683286
 613   Q   :    0.033676370    0.030624969   -0.235415641
 614   Q   :   -0.018072844    0.199264845   -0.198428833
 615   Q   :    0.095294532   -0.277758515   -0.040406317
 616   Q   :   -0.076206929    0.074642032    0.239615778
 617   Q   :    0.308184510    0.009120445    0.062112800
 618   Q   :   -0.111911089    0.030518444   -0.240194327
 619   Q   :   -0.189518328   -0.036846994    0.184797148
 620   Q   :    0.053931679    0.010006671    0.292523808
 621   Q   :   -0.245715351   -0.089403401   -0.100552256
 622   Q   :    0.177288148    0.074776566   -0.191670258
 623   Q   :   -0.039120349   -0.278299106   -0.002867160
 624   Q   :    0.070302434    0.152766117    0.220990182
 625   Q   :   -0.032608236    0.126886557   -0.210017166
 626   Q   :    0.073520003    0.267025616   -0.027510415
 627   Q   :    0.060513879   -0.196605599   -0.206524210
 628   Q   :   -0.134642223   -0.066522884    0.240247312
 629   Q   :    0.193016806    0.185388785    0.124563865
 630   Q   :   -0.188683803   -0.101013521    0.100831497
 631   Q   :   -0.003800217   -0.074126066   -0.213631336
 632   Q   :   -0.222004690    0.154561970    0.115668166
 633   Q   :   -0.043768407   -0.234394777   -0.142361879
 634   Q   :    0.267181924    0.071211508    0.022443268
 635   Q   :   -0.164408772   -0.222467411    0.068556072
 636   Q   :    0.139400596    0.138477347    0.190561045
 637   Q   :    0.024519029    0.082559340   -0.263508860
 638   Q   :   -0.250039559    0.016704843    0.113088219
 639   Q   :    0.200786611   -0.163021498    0.106887473
 640   Q   :    0.052636256    0.141505889   -0.223954763
 641   Q   :    0.025891130   -0.183458000    0.253340615
 642   Q   :    0.224012289    0.152332051   -0.083296842
 643   Q   :   -0.251771278    0.025725043   -0.159998172

Difference to translation invariance:
           :   -0.0003854213    0.0005835770    0.0010645927

Difference to rotation invariance:
           :    0.0124906417   -0.0330367668    0.0179150359

Norm of the cartesian gradient     ...    6.4548800524
RMS gradient                       ...    0.1469677558
MAX gradient                       ...    0.3261740630

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

Total SCF gradient time            ...      190.322 sec

One electron gradient       ....      25.545 sec  ( 13.4%)
RI-J Coulomb gradient       ....       9.948 sec  (  5.2%)
COSX gradient               ....     118.215 sec  ( 62.1%)
XC gradient                 ....      14.755 sec  (  7.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 762.7 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                                         ... final046.orca.gbw
Electron density                                ... final046.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.483674, 20.844048 20.627698)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.32065      -0.52693      -2.48474
Nuclear contribution   :      5.22556      23.51352       1.75547
                        -----------------------------------------
Total Dipole Moment    :      5.54621      22.98659      -0.72927
                        -----------------------------------------
Magnitude (a.u.)       :     23.65747
Magnitude (Debye)      :     60.13250



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001884     0.001699     0.001448 
Rotational constants in MHz :    56.468706    50.935532    43.406766 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     5.777185    22.543189    -4.254933 
x,y,z [Debye]:    14.684438    57.300233   -10.815181 

 

Timings for individual modules:

Sum of individual times         ...      812.441 sec (=  13.541 min)
GTO integral calculation        ...       12.457 sec (=   0.208 min)   1.5 %
SCF iterations                  ...      605.456 sec (=  10.091 min)  74.5 %
SCF Gradient evaluation         ...      194.528 sec (=   3.242 min)  23.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 40 seconds 514 msec
