
                                 *****************
                                 * 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 = final055.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.56  11.56  12.49  #1
| 28>   H  12.14  10.71  12.81  #2
| 29>   H  11.06  11.93  13.41  #3
| 30>   C  10.62  11.17  11.38  #4
| 31>   H  9.63  11.18  11.76  #5
| 32>   H  10.69  11.99  10.63  #6
| 33>   C  10.98  9.91  10.64  #7
| 34>   H  10.82  9.02  11.31  #8
| 35>   H  11.99  10  10.26  #9
| 36>   C  10.06  9.68  9.51  #10
| 37>   H  10.24  10.29  8.65  #11
| 38>   H  9.01  9.95  9.8  #12
| 39>   O  10.24  8.2  9.06  #13
| 40>   H  10.6  8.18  8.14  #14
| 41>   O  12.54  12.56  12.03  #15
| 42>   H  12.09  13.37  11.78  #16
| 43>   O  10.61  5.49  9.96  #17
| 44>   H  10.65  6.45  9.83  #18
| 45>   H  10.05  5  9.33  #19
| 46>   O  7.09  9.75  11.08  #20
| 47>   H  6.87  10.74  10.95  #21
| 48>   H  7.67  9.62  11.84  #22
| 49>   O  7.06  12.49  10.8  #23
| 50>   H  7.3  12.22  9.89  #24
| 51>   H  6.12  12.71  10.88  #25
| 52>   O  8.7  9.49  13.7  #26
| 53>   H  7.8  9.09  13.73  #27
| 54>   H  9.16  8.65  13.92  #28
| 55>   O  8.5  14.12  12.66  #29
| 56>   H  8.66  13.62  13.46  #30
| 57>   H  7.82  13.7  12.19  #31
| 58>   O  9.04  5.73  12.23  #32
| 59>   H  9.03  4.97  12.84  #33
| 60>   H  9.63  5.59  11.46  #34
| 61>   O  8.47  7.13  7.05  #35
| 62>   H  8.95  7.08  7.86  #36
| 63>   H  8.99  6.63  6.47  #37
| 64>   O  10.43  7  14.3  #38
| 65>   H  9.89  6.68  13.59  #39
| 66>   H  11.31  7.18  14.01  #40
| 67>   O  8.69  16.28  14.44  #41
| 68>   H  9.24  17.01  14.11  #42
| 69>   H  8.56  15.7  13.72  #43
| 70>   O  7.41  11.28  8.3  #44
| 71>   H  7.87  10.6  7.69  #45
| 72>   H  6.5  11.25  8  #46
| 73>   O  10.33  12.79  6.7  #47
| 74>   H  9.59  12.81  7.31  #48
| 75>   H  10.64  11.88  6.62  #49
| 76>   O  13.66  10.58  15.7  #50
| 77>   H  13.31  9.96  15.01  #51
| 78>   H  14.63  10.48  15.72  #52
| 79>   O  14.61  9.89  8.36  #53
| 80>   H  14.71  10.34  9.17  #54
| 81>   H  15.45  9.46  8.22  #55
| 82>   O  12.98  8.14  13.59  #56
| 83>   H  13.67  7.51  13.97  #57
| 84>   H  13.04  8.02  12.61  #58
| 85>   O  8.46  12  15.05  #59
| 86>   H  9.12  12.17  15.73  #60
| 87>   H  8.73  11.2  14.6  #61
| 88>   O  14.56  14.68  10.76  #62
| 89>   H  14.24  13.9  11.24  #63
| 90>   H  14.54  14.53  9.81  #64
| 91>   O  14.85  11.13  11.01  #65
| 92>   H  15.21  10.39  11.5  #66
| 93>   H  14.02  11.43  11.42  #67
| 94>   O  5.56  8.63  13.3  #68
| 95>   H  5.89  8  12.69  #69
| 96>   H  5.31  9.38  12.8  #70
| 97>   O  9.24  3.72  8.14  #71
| 98>   H  8.78  3.63  7.3  #72
| 99>   H  8.99  2.9  8.59  #73
|100>   O  11.82  3.02  9.81  #74
|101>   H  11.72  3.95  9.6  #75
|102>   H  11.28  2.45  9.24  #76
|103>   O  11.1  8.4  6.19  #77
|104>   H  11.64  9.09  6.55  #78
|105>   H  10.27  8.9  5.99  #79
|106>   O  6.46  8.44  8.93  #80
|107>   H  7.17  8.23  8.37  #81
|108>   H  6.86  8.8  9.73  #82
|109>   O  8.5  9.81  6.36  #83
|110>   H  7.95  9.04  6.22  #84
|111>   H  8.48  10.41  5.55  #85
|112>   O  12.2  10.75  6.99  #86
|113>   H  12.92  10.7  7.65  #87
|114>   H  12.74  10.91  6.19  #88
|115>   O  10.81  15.19  11.37  #89
|116>   H  9.88  14.98  11.66  #90
|117>   H  11  14.82  10.51  #91
|118>   O  12.37  15.69  13.71  #92
|119>   H  11.82  15.56  12.91  #93
|120>   H  12  15.23  14.49  #94
|121>   O  13.42  7.02  7.16  #95
|122>   H  12.6  7.16  6.66  #96
|123>   H  13.69  7.84  7.54  #97
|124>   O  3.78  12.09  10.09  #98
|125>   H  3.9  11.63  9.27  #99
|126>   H  2.87  12.38  10.09  #100
|127>   Q  0.6645  6.82$  14.9$  7.97$
|128>   Q  0.6645  5.66$  15.7$  8.58$
|129>   Q  -1.3290  6.28$  15.15$  8.6$
|130>   Q  0.6645  16.76$  10.02$  0.73$
|131>   Q  0.6645  15.63$  10.15$  1.73$
|132>   Q  -1.3290  16.35$  10.38$  1.37$
|133>   Q  0.6645  3.28$  14.11$  14.25$
|134>   Q  0.6645  2.43$  15.15$  13.41$
|135>   Q  -1.3290  2.98$  14.51$  13.58$
|136>   Q  0.6645  8.27$  4.77$  2.21$
|137>   Q  0.6645  9.9$  4.75$  1.95$
|138>   Q  -1.3290  9.08$  4.41$  2.15$
|139>   Q  0.6645  13.74$  9.37$  3.21$
|140>   Q  0.6645  14.12$  10.79$  3.54$
|141>   Q  -1.3290  14.04$  10.09$  3.01$
|142>   Q  0.6645  2.21$  8.41$  9.31$
|143>   Q  0.6645  2.15$  7.85$  7.91$
|144>   Q  -1.3290  2.3$  8.45$  8.48$
|145>   Q  0.6645  9.8$  17.19$  10.93$
|146>   Q  0.6645  9.52$  18.17$  12.03$
|147>   Q  -1.3290  9.3$  17.64$  11.42$
|148>   Q  0.6645  5.86$  11.32$  1.47$
|149>   Q  0.6645  6.38$  12.06$  2.7$
|150>   Q  -1.3290  6.07$  12$  1.92$
|151>   Q  0.6645  15.53$  15.12$  6.99$
|152>   Q  0.6645  14.22$  14.17$  7.12$
|153>   Q  -1.3290  14.99$  14.5$  7.3$
|154>   Q  0.6645  9.03$  -0.52$  5.97$
|155>   Q  0.6645  8.99$  0.93$  6.46$
|156>   Q  -1.3290  9.3$  0.29$  6.03$
|157>   Q  0.6645  11.3$  18.1$  13.93$
|158>   Q  0.6645  10.27$  19.19$  13.56$
|159>   Q  -1.3290  10.55$  18.4$  13.68$
|160>   Q  0.6645  8.46$  18.72$  5.95$
|161>   Q  0.6645  7.17$  19.38$  6.49$
|162>   Q  -1.3290  7.97$  19.35$  6.22$
|163>   Q  0.6645  14.83$  17.25$  5.51$
|164>   Q  0.6645  15.99$  17.8$  6.4$
|165>   Q  -1.3290  15.57$  17.2$  5.96$
|166>   Q  0.6645  4.16$  2.33$  7.7$
|167>   Q  0.6645  4.28$  2.5$  6.25$
|168>   Q  -1.3290  3.93$  2.21$  6.92$
|169>   Q  0.6645  16.77$  11.32$  17.62$
|170>   Q  0.6645  16.89$  12.43$  16.54$
|171>   Q  -1.3290  16.55$  12.03$  17.19$
|172>   Q  0.6645  5.73$  6.74$  9.4$
|173>   Q  0.6645  4.61$  5.75$  9.7$
|174>   Q  -1.3290  5.43$  5.96$  9.59$
|175>   Q  0.6645  7.66$  15.56$  17.11$
|176>   Q  0.6645  8.88$  15.82$  16.17$
|177>   Q  -1.3290  8.46$  15.82$  16.92$
|178>   Q  0.6645  15.33$  3.49$  2.34$
|179>   Q  0.6645  14.07$  2.75$  2.91$
|180>   Q  -1.3290  14.88$  2.81$  2.7$
|181>   Q  0.6645  19.56$  17.06$  14.16$
|182>   Q  0.6645  18.12$  17.53$  13.83$
|183>   Q  -1.3290  18.75$  16.94$  13.9$
|184>   Q  0.6645  6.64$  1.82$  15.51$
|185>   Q  0.6645  7.34$  1.28$  14.25$
|186>   Q  -1.3290  7.26$  1.72$  14.97$
|187>   Q  0.6645  19.3$  9.81$  6.87$
|188>   Q  0.6645  20.75$  9.71$  7.33$
|189>   Q  -1.3290  19.95$  9.47$  7.29$
|190>   Q  0.6645  13.84$  1.15$  6.08$
|191>   Q  0.6645  12.66$  0.76$  7.17$
|192>   Q  -1.3290  13.3$  0.63$  6.58$
|193>   Q  0.6645  4.24$  10.66$  5.08$
|194>   Q  0.6645  5.2$  11.87$  5.06$
|195>   Q  -1.3290  4.84$  11.18$  4.72$
|196>   Q  0.6645  9.28$  8.74$  19.49$
|197>   Q  0.6645  10.53$  7.98$  19.88$
|198>   Q  -1.3290  9.71$  8.09$  19.75$
|199>   Q  0.6645  20.03$  6.06$  8.9$
|200>   Q  0.6645  19.64$  7.45$  8.47$
|201>   Q  -1.3290  19.69$  6.63$  8.4$
|202>   Q  0.6645  8.77$  4.64$  5.26$
|203>   Q  0.6645  8.66$  3.15$  4.8$
|204>   Q  -1.3290  8.61$  3.82$  5.34$
|205>   Q  0.6645  12.26$  11.17$  0.2$
|206>   Q  0.6645  13$  11.15$  1.55$
|207>   Q  -1.3290  12.29$  11.21$  1.03$
|208>   Q  0.6645  15.57$  2.55$  4.94$
|209>   Q  0.6645  14.65$  3.17$  6.07$
|210>   Q  -1.3290  15.09$  2.55$  5.66$
|211>   Q  0.6645  11.38$  15.47$  20.98$
|212>   Q  0.6645  9.94$  16.05$  20.51$
|213>   Q  -1.3290  10.79$  15.96$  20.51$
|214>   Q  0.6645  17.91$  5.84$  16.44$
|215>   Q  0.6645  17.76$  5.78$  14.93$
|216>   Q  -1.3290  17.89$  6.15$  15.65$
|217>   Q  0.6645  5.27$  14.82$  16.64$
|218>   Q  0.6645  6.36$  13.75$  16.21$
|219>   Q  -1.3290  6.03$  14.38$  16.68$
|220>   Q  0.6645  14.25$  19.04$  7.2$
|221>   Q  0.6645  13.84$  20.09$  6.13$
|222>   Q  -1.3290  14.1$  19.34$  6.42$
|223>   Q  0.6645  18.17$  4.34$  3.95$
|224>   Q  0.6645  18.65$  4.9$  5.23$
|225>   Q  -1.3290  18.09$  4.5$  4.74$
|226>   Q  0.6645  2.67$  2.18$  10.9$
|227>   Q  0.6645  2.81$  3.81$  10.73$
|228>   Q  -1.3290  2.68$  3.04$  11.13$
|229>   Q  0.6645  14.87$  4.4$  11.27$
|230>   Q  0.6645  15.9$  4.57$  10.1$
|231>   Q  -1.3290  15.17$  4.33$  10.46$
|232>   Q  0.6645  7.21$  6.93$  2.39$
|233>   Q  0.6645  7.17$  5.99$  1.09$
|234>   Q  -1.3290  7.17$  6.19$  1.93$
|235>   Q  0.6645  11.81$  2.92$  3.56$
|236>   Q  0.6645  12.25$  1.77$  2.53$
|237>   Q  -1.3290  12.16$  2.55$  2.84$
|238>   Q  0.6645  15.63$  8.14$  13.04$
|239>   Q  0.6645  16.71$  8.72$  12.07$
|240>   Q  -1.3290  16.07$  8.75$  12.63$
|241>   Q  0.6645  22.01$  12.63$  13.83$
|242>   Q  0.6645  21.19$  13.92$  13.66$
|243>   Q  -1.3290  21.33$  13.11$  13.89$
|244>   Q  0.6645  20.62$  11.45$  12.24$
|245>   Q  0.6645  20.88$  10.01$  11.58$
|246>   Q  -1.3290  21.08$  10.76$  11.97$
|247>   Q  0.6645  11.44$  18.11$  17.32$
|248>   Q  0.6645  10.37$  19.05$  17.66$
|249>   Q  -1.3290  11.1$  18.87$  17.32$
|250>   Q  0.6645  13.91$  16.53$  11.44$
|251>   Q  0.6645  13.14$  17.05$  12.67$
|252>   Q  -1.3290  13.53$  17.1$  11.88$
|253>   Q  0.6645  10.17$  17.06$  6.06$
|254>   Q  0.6645  9.4$  17.01$  4.75$
|255>   Q  -1.3290  9.48$  17.06$  5.58$
|256>   Q  0.6645  19.73$  8.45$  12.38$
|257>   Q  0.6645  19.56$  8.52$  10.95$
|258>   Q  -1.3290  20$  8.36$  11.62$
|259>   Q  0.6645  9.76$  10.54$  3.34$
|260>   Q  0.6645  9.12$  11.83$  3.97$
|261>   Q  -1.3290  9.26$  10.98$  3.86$
|262>   Q  0.6645  17.18$  3.73$  13.38$
|263>   Q  0.6645  16.07$  4.86$  13.7$
|264>   Q  -1.3290  16.81$  4.5$  13.39$
|265>   Q  0.6645  15.18$  19.56$  17.32$
|266>   Q  0.6645  15.41$  20.63$  16.22$
|267>   Q  -1.3290  15.55$  20.23$  16.95$
|268>   Q  0.6645  4.96$  2.95$  4.15$
|269>   Q  0.6645  6.4$  3.08$  4.76$
|270>   Q  -1.3290  5.58$  3.03$  4.75$
|271>   Q  0.6645  11.43$  15.19$  8.16$
|272>   Q  0.6645  10.92$  13.68$  8.08$
|273>   Q  -1.3290  11.3$  14.37$  8.45$
|274>   Q  0.6645  5.54$  8.59$  15.04$
|275>   Q  0.6645  4.76$  8.63$  16.44$
|276>   Q  -1.3290  5.42$  8.46$  15.89$
|277>   Q  0.6645  14.26$  18.9$  11.49$
|278>   Q  0.6645  15.49$  19.91$  11.56$
|279>   Q  -1.3290  14.82$  19.51$  11.19$
|280>   Q  0.6645  11.88$  6.44$  18.22$
|281>   Q  0.6645  10.76$  6.14$  17.26$
|282>   Q  -1.3290  11.55$  6.29$  17.51$
|283>   Q  0.6645  20.76$  10.02$  16.44$
|284>   Q  0.6645  19.46$  10.59$  17.06$
|285>   Q  -1.3290  19.94$  10.04$  16.58$
|286>   Q  0.6645  2.67$  14.38$  6.38$
|287>   Q  0.6645  1.87$  14.1$  7.73$
|288>   Q  -1.3290  2.53$  14.25$  7.22$
|289>   Q  0.6645  13.82$  3.92$  8.13$
|290>   Q  0.6645  13.51$  5.21$  7.32$
|291>   Q  -1.3290  13.7$  4.37$  7.45$
|292>   Q  0.6645  18.15$  10.55$  4.92$
|293>   Q  0.6645  17.61$  11.54$  6.01$
|294>   Q  -1.3290  17.92$  10.82$  5.69$
|295>   Q  0.6645  2.04$  10.76$  4.33$
|296>   Q  0.6645  1$  11.84$  3.95$
|297>   Q  -1.3290  1.63$  11.48$  4.41$
|298>   Q  0.6645  7.53$  1.01$  3.68$
|299>   Q  0.6645  8.63$  1.95$  2.91$
|300>   Q  -1.3290  7.96$  1.75$  3.43$
|301>   Q  0.6645  5.01$  4.4$  0.7$
|302>   Q  0.6645  5.2$  5.34$  1.74$
|303>   Q  -1.3290  4.75$  4.98$  1.18$
|304>   Q  0.6645  19.3$  15.54$  12.15$
|305>   Q  0.6645  19.91$  14.32$  11.44$
|306>   Q  -1.3290  19.65$  15.1$  11.48$
|307>   Q  0.6645  10.21$  3.55$  16.03$
|308>   Q  0.6645  9.35$  2.89$  17.24$
|309>   Q  -1.3290  9.99$  3.01$  16.66$
|310>   Q  0.6645  15.49$  9.28$  19.05$
|311>   Q  0.6645  14.03$  9.27$  19.14$
|312>   Q  -1.3290  14.77$  9.27$  19.47$
|313>   Q  0.6645  8.5$  17.57$  17.76$
|314>   Q  0.6645  8.38$  18.61$  18.89$
|315>   Q  -1.3290  8.49$  18.36$  18.07$
|316>   Q  0.6645  13.72$  12.66$  20.43$
|317>   Q  0.6645  14.62$  11.41$  20.2$
|318>   Q  -1.3290  14.33$  12.21$  20.06$
|319>   Q  0.6645  8.85$  6.92$  17.06$
|320>   Q  0.6645  8.76$  5.63$  16.14$
|321>   Q  -1.3290  8.92$  6.1$  16.84$
|322>   Q  0.6645  2.32$  14.5$  16.39$
|323>   Q  0.6645  2.96$  15.8$  15.93$
|324>   Q  -1.3290  2.96$  15.02$  16.2$
|325>   Q  0.6645  13.39$  6.64$  10.32$
|326>   Q  0.6645  14.52$  7.42$  10.65$
|327>   Q  -1.3290  13.74$  7.24$  10.73$
|328>   Q  0.6645  10.75$  21.35$  4.82$
|329>   Q  0.6645  12.2$  21.4$  5.27$
|330>   Q  -1.3290  11.56$  21.13$  4.78$
|331>   Q  0.6645  11.89$  13.95$  16.58$
|332>   Q  0.6645  11.63$  15.46$  16.77$
|333>   Q  -1.3290  11.55$  14.71$  16.38$
|334>   Q  0.6645  6.35$  13.01$  6.69$
|335>   Q  0.6645  4.95$  13.58$  6.98$
|336>   Q  -1.3290  5.51$  13.05$  6.66$
|337>   Q  0.6645  5.47$  7.43$  3.83$
|338>   Q  0.6645  4.77$  7.74$  2.52$
|339>   Q  -1.3290  4.82$  7.39$  3.25$
|340>   Q  0.6645  14.67$  8.37$  -0.23$
|341>   Q  0.6645  14.69$  6.96$  0.62$
|342>   Q  -1.3290  14.45$  7.76$  0.37$
|343>   Q  0.6645  3.65$  12.4$  17.02$
|344>   Q  0.6645  4.74$  12.14$  15.91$
|345>   Q  -1.3290  4.15$  11.95$  16.52$
|346>   Q  0.6645  19.31$  14.33$  7.19$
|347>   Q  0.6645  20.4$  13.25$  7.43$
|348>   Q  -1.3290  19.67$  13.57$  7.09$
|349>   Q  0.6645  1.26$  10.22$  7.55$
|350>   Q  0.6645  0.77$  11.2$  6.46$
|351>   Q  -1.3290  0.77$  10.82$  7.21$
|352>   Q  0.6645  12.55$  17$  6.83$
|353>   Q  0.6645  11.68$  17.36$  8.14$
|354>   Q  -1.3290  11.9$  16.94$  7.41$
|355>   Q  0.6645  11.07$  5.14$  14.59$
|356>   Q  0.6645  12.24$  4.29$  14.56$
|357>   Q  -1.3290  11.45$  4.4$  14.58$
|358>   Q  0.6645  12.05$  21.45$  10.99$
|359>   Q  0.6645  10.49$  21.24$  11.4$
|360>   Q  -1.3290  11.18$  21.24$  10.9$
|361>   Q  0.6645  8.57$  20.67$  13.4$
|362>   Q  0.6645  9.87$  21.36$  13.75$
|363>   Q  -1.3290  9.36$  20.86$  13.31$
|364>   Q  0.6645  10.96$  11.07$  20.01$
|365>   Q  0.6645  12.29$  11.67$  19.52$
|366>   Q  -1.3290  11.81$  11.22$  20.01$
|367>   Q  0.6645  17.81$  4.54$  18.26$
|368>   Q  0.6645  16.63$  5.52$  18.63$
|369>   Q  -1.3290  17.43$  5.29$  18.36$
|370>   Q  0.6645  7.95$  0.81$  8.85$
|371>   Q  0.6645  6.83$  1.62$  8.18$
|372>   Q  -1.3290  7.46$  1.07$  8.22$
|373>   Q  0.6645  5.93$  1.13$  11.32$
|374>   Q  0.6645  5.44$  2.21$  12.36$
|375>   Q  -1.3290  5.9$  1.92$  11.7$
|376>   Q  0.6645  6.78$  14.94$  5.78$
|377>   Q  0.6645  8.17$  15.48$  6.11$
|378>   Q  -1.3290  7.55$  14.89$  6.1$
|379>   Q  0.6645  14.43$  5.65$  19.71$
|380>   Q  0.6645  14.87$  6.83$  18.78$
|381>   Q  -1.3290  14.85$  6.02$  19.07$
|382>   Q  0.6645  3.5$  15.78$  7.98$
|383>   Q  0.6645  3.79$  17.05$  8.86$
|384>   Q  -1.3290  3.83$  16.57$  8.16$
|385>   Q  0.6645  3.06$  6.48$  13.85$
|386>   Q  0.6645  1.84$  7.24$  13.87$
|387>   Q  -1.3290  2.36$  6.73$  13.52$
|388>   Q  0.6645  12.96$  19.77$  14.23$
|389>   Q  0.6645  12.96$  18.6$  15.35$
|390>   Q  -1.3290  13.11$  18.98$  14.59$
|391>   Q  0.6645  0.97$  12.25$  11.64$
|392>   Q  0.6645  2.19$  13.19$  12$
|393>   Q  -1.3290  1.49$  12.92$  11.55$
|394>   Q  0.6645  10.91$  0.36$  8.95$
|395>   Q  0.6645  10.38$  0.59$  7.49$
|396>   Q  -1.3290  10.85$  0.75$  8.18$
|397>   Q  0.6645  4$  9.57$  7.78$
|398>   Q  0.6645  5.43$  9.74$  8.39$
|399>   Q  -1.3290  4.73$  9.98$  7.95$
|400>   Q  0.6645  6.87$  3.39$  17.87$
|401>   Q  0.6645  7.93$  4.51$  18.02$
|402>   Q  -1.3290  7.65$  3.72$  18.06$
|403>   Q  0.6645  14.77$  6.33$  15.22$
|404>   Q  0.6645  16.06$  7.09$  15.17$
|405>   Q  -1.3290  15.35$  6.82$  14.88$
|406>   Q  0.6645  5.94$  16.94$  15.22$
|407>   Q  0.6645  7.15$  17.45$  15.83$
|408>   Q  -1.3290  6.36$  17.44$  15.74$
|409>   Q  0.6645  6.72$  15.65$  10.46$
|410>   Q  0.6645  7.49$  16.62$  11.45$
|411>   Q  -1.3290  6.84$  16.18$  11.18$
|412>   Q  0.6645  17.33$  9.22$  6.94$
|413>   Q  0.6645  16.39$  8.38$  6.18$
|414>   Q  -1.3290  16.74$  8.64$  6.86$
|415>   Q  0.6645  11.86$  13.36$  21.5$
|416>   Q  0.6645  12.9$  14.3$  22.11$
|417>   Q  -1.3290  12.47$  13.91$  21.47$
|418>   Q  0.6645  10.48$  14.33$  1.99$
|419>   Q  0.6645  11.51$  15.26$  3.02$
|420>   Q  -1.3290  10.77$  14.85$  2.7$
|421>   Q  0.6645  12.33$  0.3$  13.31$
|422>   Q  0.6645  12.59$  0.65$  14.78$
|423>   Q  -1.3290  12.52$  0.18$  14.11$
|424>   Q  0.6645  11.72$  19.14$  9.79$
|425>   Q  0.6645  12.26$  17.87$  10.39$
|426>   Q  -1.3290  11.86$  18.31$  9.81$
|427>   Q  0.6645  7.07$  9.76$  18.63$
|428>   Q  0.6645  6.82$  9.61$  20.18$
|429>   Q  -1.3290  6.63$  9.79$  19.37$
|430>   Q  0.6645  18.95$  5.89$  11.2$
|431>   Q  0.6645  17.74$  5.51$  12.1$
|432>   Q  -1.3290  18.12$  5.81$  11.39$
|433>   Q  0.6645  0.85$  10.64$  13.37$
|434>   Q  0.6645  2.2$  11.01$  13.34$
|435>   Q  -1.3290  1.51$  10.91$  13.73$
|436>   Q  0.6645  17.47$  8.72$  9.93$
|437>   Q  0.6645  17.89$  10.23$  9.93$
|438>   Q  -1.3290  17.84$  9.42$  10.2$
|439>   Q  0.6645  17.67$  16.41$  6.15$
|440>   Q  0.6645  18.2$  16.3$  7.66$
|441>   Q  -1.3290  18.24$  16.26$  6.78$
|442>   Q  0.6645  6.87$  8.88$  3.61$
|443>   Q  0.6645  8.19$  9.46$  3.01$
|444>   Q  -1.3290  7.61$  8.86$  3.18$
|445>   Q  0.6645  13.41$  16.13$  3.56$
|446>   Q  0.6645  12.36$  17.18$  4.06$
|447>   Q  -1.3290  12.85$  16.48$  4.12$
|448>   Q  0.6645  4.57$  4.8$  5.09$
|449>   Q  0.6645  4.02$  6.07$  4.51$
|450>   Q  -1.3290  4.09$  5.47$  5.12$
|451>   Q  0.6645  9.12$  14.68$  18.24$
|452>   Q  0.6645  10.28$  14.42$  19.34$
|453>   Q  -1.3290  9.53$  14.23$  18.88$
|454>   Q  0.6645  15.26$  17.58$  16.41$
|455>   Q  0.6645  16.02$  17.71$  17.75$
|456>   Q  -1.3290  15.32$  17.61$  17.25$
|457>   Q  0.6645  12.76$  14.98$  5.21$
|458>   Q  0.6645  11.83$  13.92$  5.96$
|459>   Q  -1.3290  12.53$  14.2$  5.53$
|460>   Q  0.6645  13.58$  7.32$  4.44$
|461>   Q  0.6645  12.07$  7.76$  4.59$
|462>   Q  -1.3290  12.81$  7.58$  4.2$
|463>   Q  0.6645  4.75$  15.54$  13.61$
|464>   Q  0.6645  6.15$  15.79$  13.09$
|465>   Q  -1.3290  5.59$  15.46$  13.63$
|466>   Q  0.6645  17.42$  4.12$  8.23$
|467>   Q  0.6645  18.19$  4.09$  9.6$
|468>   Q  -1.3290  17.75$  3.77$  8.94$
|469>   Q  0.6645  3.32$  13.45$  4.62$
|470>   Q  0.6645  3.7$  15.02$  4.49$
|471>   Q  -1.3290  3.21$  14.31$  4.53$
|472>   Q  0.6645  16.97$  9.04$  3.09$
|473>   Q  0.6645  16.18$  8.05$  2.27$
|474>   Q  -1.3290  16.55$  8.34$  2.95$
|475>   Q  0.6645  18.41$  16.04$  9.96$
|476>   Q  0.6645  17.08$  15.36$  9.59$
|477>   Q  -1.3290  17.71$  15.94$  9.51$
|478>   Q  0.6645  2.78$  6.03$  6.5$
|479>   Q  0.6645  1.28$  6.55$  6.74$
|480>   Q  -1.3290  2.07$  6.28$  6.95$
|481>   Q  0.6645  20.52$  14.57$  18.45$
|482>   Q  0.6645  19.54$  14.64$  17.22$
|483>   Q  -1.3290  20.13$  14.3$  17.75$
|484>   Q  0.6645  6.95$  12.4$  21.71$
|485>   Q  0.6645  7.17$  13.1$  20.44$
|486>   Q  -1.3290  7.37$  12.56$  21.04$
|487>   Q  0.6645  6.07$  14.53$  18.55$
|488>   Q  0.6645  5.56$  14.81$  20.11$
|489>   Q  -1.3290  6.11$  14.62$  19.46$
|490>   Q  0.6645  17.13$  13.77$  5.65$
|491>   Q  0.6645  16.15$  13.17$  6.59$
|492>   Q  -1.3290  16.64$  13.17$  5.91$
|493>   Q  0.6645  17.9$  12.61$  13.98$
|494>   Q  0.6645  19.29$  12.35$  14.48$
|495>   Q  -1.3290  18.52$  12.58$  14.54$
|496>   Q  0.6645  5.41$  16.72$  4.99$
|497>   Q  0.6645  5.59$  15.81$  3.75$
|498>   Q  -1.3290  5.48$  15.99$  4.56$
|499>   Q  0.6645  7.66$  1.98$  10.81$
|500>   Q  0.6645  8.88$  1.52$  11.57$
|501>   Q  -1.3290  8.44$  1.68$  10.86$
|502>   Q  0.6645  7.8$  15.52$  20.52$
|503>   Q  0.6645  8.01$  16.93$  20.95$
|504>   Q  -1.3290  8.02$  16.12$  21.06$
|505>   Q  0.6645  4.31$  3.91$  14.18$
|506>   Q  0.6645  3.59$  3.19$  13.02$
|507>   Q  -1.3290  4.13$  3.23$  13.67$
|508>   Q  0.6645  13.32$  9.37$  17.1$
|509>   Q  0.6645  12.38$  8.1$  17.44$
|510>   Q  -1.3290  12.92$  8.77$  17.59$
|511>   Q  0.6645  9.08$  13.29$  0.43$
|512>   Q  0.6645  10.3$  12.44$  0.98$
|513>   Q  -1.3290  9.88$  13.1$  0.64$
|514>   Q  0.6645  16.87$  6.9$  10.36$
|515>   Q  0.6645  16.2$  7.3$  9.01$
|516>   Q  -1.3290  16.35$  7.37$  9.82$
|517>   Q  0.6645  19.08$  11.14$  8.38$
|518>   Q  0.6645  18.6$  12.51$  8.02$
|519>   Q  -1.3290  18.59$  11.78$  8.46$
|520>   Q  0.6645  7.22$  4.88$  14.3$
|521>   Q  0.6645  7.85$  3.56$  14.85$
|522>   Q  -1.3290  7.84$  4.38$  14.61$
|523>   Q  0.6645  8.29$  13.69$  4.97$
|524>   Q  0.6645  9.32$  14.24$  3.94$
|525>   Q  -1.3290  8.67$  13.77$  4.2$
|526>   Q  0.6645  4.49$  9.8$  18.77$
|527>   Q  0.6645  3.76$  10.12$  17.52$
|528>   Q  -1.3290  3.97$  9.63$  18.14$
|529>   Q  0.6645  0.54$  13.49$  9.6$
|530>   Q  0.6645  0.69$  12.48$  8.38$
|531>   Q  -1.3290  0.49$  13.21$  8.79$
|532>   Q  0.6645  7.79$  9.17$  1.17$
|533>   Q  0.6645  8.76$  9.38$  0.02$
|534>   Q  -1.3290  8.03$  9.44$  0.44$
|535>   Q  0.6645  13.83$  15.24$  20.16$
|536>   Q  0.6645  14.62$  15.51$  18.84$
|537>   Q  -1.3290  14.39$  15.61$  19.66$
|538>   Q  0.6645  15.1$  17.96$  14.21$
|539>   Q  0.6645  15.76$  16.61$  14.28$
|540>   Q  -1.3290  15.65$  17.4$  14.49$
|541>   Q  0.6645  8.57$  9.85$  16.68$
|542>   Q  0.6645  7.27$  8.97$  16.73$
|543>   Q  -1.3290  8.05$  9.23$  16.98$
|544>   Q  0.6645  5.35$  8.89$  6.05$
|545>   Q  0.6645  5.71$  7.45$  6.19$
|546>   Q  -1.3290  5.75$  8.19$  5.81$
|547>   Q  0.6645  10.81$  2.66$  11.8$
|548>   Q  0.6645  10.67$  3.04$  13.23$
|549>   Q  -1.3290  10.69$  2.49$  12.6$
|550>   Q  0.6645  10.77$  8.22$  1.94$
|551>   Q  0.6645  11.07$  9.71$  1.77$
|552>   Q  -1.3290  10.64$  9.05$  2.08$
|553>   Q  0.6645  16.64$  17.63$  9.05$
|554>   Q  0.6645  15.73$  18.75$  9.52$
|555>   Q  -1.3290  16.14$  18.31$  8.91$
|556>   Q  0.6645  10.47$  3.66$  5.55$
|557>   Q  0.6645  12.03$  3.51$  5.84$
|558>   Q  -1.3290  11.34$  3.65$  5.4$
|559>   Q  0.6645  12.97$  4.21$  12.15$
|560>   Q  0.6645  13.93$  3.18$  12.84$
|561>   Q  -1.3290  13.62$  3.93$  12.62$
|562>   Q  0.6645  15.94$  12.19$  12.15$
|563>   Q  0.6645  15.89$  13.36$  13.13$
|564>   Q  -1.3290  16.28$  12.81$  12.64$
|565>   Q  0.6645  4.88$  6.42$  15.12$
|566>   Q  0.6645  5.06$  5.98$  13.56$
|567>   Q  -1.3290  4.92$  5.87$  14.44$
|568>   Q  0.6645  16.49$  9.79$  14.24$
|569>   Q  0.6645  17.28$  10.83$  15.11$
|570>   Q  -1.3290  16.71$  10.24$  14.96$
|571>   Q  0.6645  16.22$  15.38$  17.41$
|572>   Q  0.6645  15.77$  14$  17.71$
|573>   Q  -1.3290  15.68$  14.76$  17.38$
|574>   Q  0.6645  12.95$  16.62$  18.17$
|575>   Q  0.6645  11.45$  16.69$  18.85$
|576>   Q  -1.3290  12.05$  16.67$  18.19$
|577>   Q  0.6645  13.32$  5.35$  16.74$
|578>   Q  0.6645  14.4$  4.34$  16.57$
|579>   Q  -1.3290  13.8$  4.85$  16.3$
|580>   Q  0.6645  2.45$  5.64$  8.76$
|581>   Q  0.6645  2.01$  6.21$  10.19$
|582>   Q  -1.3290  2.46$  5.74$  9.67$
|583>   Q  0.6645  8.81$  7.22$  4.07$
|584>   Q  0.6645  10.01$  6.36$  3.81$
|585>   Q  -1.3290  9.31$  6.61$  4.23$
|586>   Q  0.6645  12.27$  5.73$  20.61$
|587>   Q  0.6645  13.01$  7.02$  20.99$
|588>   Q  -1.3290  12.48$  6.55$  20.54$
|589>   Q  0.6645  16.03$  1.12$  9.47$
|590>   Q  0.6645  15.96$  2.3$  10.43$
|591>   Q  -1.3290  15.98$  1.47$  10.25$
|592>   Q  0.6645  16.17$  13.1$  20.23$
|593>   Q  0.6645  17.32$  13.28$  21.31$
|594>   Q  -1.3290  16.97$  13.27$  20.53$
|595>   Q  0.6645  3.73$  8.45$  5.11$
|596>   Q  0.6645  2.16$  8.71$  5.48$
|597>   Q  -1.3290  2.98$  8.92$  5.25$
|598>   Q  0.6645  18.34$  15.77$  15.31$
|599>   Q  0.6645  18.48$  14.29$  15.47$
|600>   Q  -1.3290  18.43$  15.08$  15.75$
|601>   Q  0.6645  9.53$  11.28$  18.82$
|602>   Q  0.6645  8.79$  11.47$  20.13$
|603>   Q  -1.3290  9.32$  11.07$  19.6$
|604>   Q  0.6645  19.02$  7.64$  14.61$
|605>   Q  0.6645  19.36$  9.05$  14.8$
|606>   Q  -1.3290  19.31$  8.37$  14.36$
|607>   Q  0.6645  2.01$  7.74$  11.84$
|608>   Q  0.6645  0.56$  7.91$  11.06$
|609>   Q  -1.3290  1.41$  7.8$  11.16$
|610>   Q  0.6645  12.27$  3.87$  1.19$
|611>   Q  0.6645  11.61$  3.32$  -0.01$
|612>   Q  -1.3290  12.02$  3.91$  0.38$
|613>   Q  0.6645  5.43$  3.81$  8.79$
|614>   Q  0.6645  5.43$  2.71$  9.9$
|615>   Q  -1.3290  5.26$  3.03$  9.13$
|616>   Q  0.6645  9.83$  12.89$  17.77$
|617>   Q  0.6645  10.98$  11.96$  17.38$
|618>   Q  -1.3290  10.17$  12.18$  17.38$
|619>   Q  0.6645  15.81$  5.45$  7.14$
|620>   Q  0.6645  17.01$  6.35$  7.15$
|621>   Q  -1.3290  16.51$  5.78$  7.45$
|622>   Q  0.6645  6.66$  12.09$  14.62$
|623>   Q  0.6645  6.01$  13.43$  14.09$
|624>   Q  -1.3290  6.01$  12.63$  14.43$
|625>   Q  0.6645  13.62$  12.63$  4.97$
|626>   Q  0.6645  15$  11.98$  4.9$
|627>   Q  -1.3290  14.15$  11.98$  4.82$
|628>   Q  0.6645  7.8$  15.17$  2.81$
|629>   Q  0.6645  7.43$  15.63$  1.35$
|630>   Q  -1.3290  7.31$  15.42$  2.17$
|631>   Q  0.6645  18.84$  12.2$  10.47$
|632>   Q  0.6645  18.2$  12.78$  11.83$
|633>   Q  -1.3290  18.84$  12.5$  11.27$
|634>   Q  0.6645  4.57$  11.61$  13.2$
|635>   Q  0.6645  4.03$  11.46$  11.82$
|636>   Q  -1.3290  4.11$  11.2$  12.6$
|637>   Q  0.6645  13.12$  1.87$  11.03$
|638>   Q  0.6645  14.23$  0.82$  11.2$
|639>   Q  -1.3290  13.48$  1.16$  11.36$
|640>   Q  0.6645  6.33$  18.14$  10.39$
|641>   Q  0.6645  7.61$  18.48$  9.77$
|642>   Q  -1.3290  6.84$  18.64$  9.97$
|643>   Q  0.6645  7.27$  5.43$  11.86$
|644>   Q  0.6645  5.9$  5.51$  11.23$
|645>   Q  -1.3290  6.46$  5.46$  11.89$
|646>   Q  0.6645  16.78$  9.22$  16.89$
|647>   Q  0.6645  17.69$  8.99$  18.08$
|648>   Q  -1.3290  16.99$  9.22$  17.7$
|649>   Q  0.6645  16.09$  6.83$  4.38$
|650>   Q  0.6645  16.48$  5.53$  5.04$
|651>   Q  -1.3290  15.94$  6.12$  4.83$
|652>   Q  0.6645  13.21$  12.03$  17.05$
|653>   Q  0.6645  13.58$  12.91$  18.2$
|654>   Q  -1.3290  13.03$  12.57$  17.67$
|655>   Q  0.6645  11.7$  5.95$  1.09$
|656>   Q  0.6645  12.06$  6.48$  2.55$
|657>   Q  -1.3290  11.59$  6.16$  1.9$
|658>   Q  0.6645  15.02$  14.77$  15.28$
|659>   Q  0.6645  13.95$  14.83$  14.12$
|660>   Q  -1.3290  14.71$  14.67$  14.5$
|661> *
|662> 
|663>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.560000   11.560000   12.490000
  H     12.140000   10.710000   12.810000
  H     11.060000   11.930000   13.410000
  C     10.620000   11.170000   11.380000
  H      9.630000   11.180000   11.760000
  H     10.690000   11.990000   10.630000
  C     10.980000    9.910000   10.640000
  H     10.820000    9.020000   11.310000
  H     11.990000   10.000000   10.260000
  C     10.060000    9.680000    9.510000
  H     10.240000   10.290000    8.650000
  H      9.010000    9.950000    9.800000
  O     10.240000    8.200000    9.060000
  H     10.600000    8.180000    8.140000
  O     12.540000   12.560000   12.030000
  H     12.090000   13.370000   11.780000
  O     10.610000    5.490000    9.960000
  H     10.650000    6.450000    9.830000
  H     10.050000    5.000000    9.330000
  O      7.090000    9.750000   11.080000
  H      6.870000   10.740000   10.950000
  H      7.670000    9.620000   11.840000
  O      7.060000   12.490000   10.800000
  H      7.300000   12.220000    9.890000
  H      6.120000   12.710000   10.880000
  O      8.700000    9.490000   13.700000
  H      7.800000    9.090000   13.730000
  H      9.160000    8.650000   13.920000
  O      8.500000   14.120000   12.660000
  H      8.660000   13.620000   13.460000
  H      7.820000   13.700000   12.190000
  O      9.040000    5.730000   12.230000
  H      9.030000    4.970000   12.840000
  H      9.630000    5.590000   11.460000
  O      8.470000    7.130000    7.050000
  H      8.950000    7.080000    7.860000
  H      8.990000    6.630000    6.470000
  O     10.430000    7.000000   14.300000
  H      9.890000    6.680000   13.590000
  H     11.310000    7.180000   14.010000
  O      8.690000   16.280000   14.440000
  H      9.240000   17.010000   14.110000
  H      8.560000   15.700000   13.720000
  O      7.410000   11.280000    8.300000
  H      7.870000   10.600000    7.690000
  H      6.500000   11.250000    8.000000
  O     10.330000   12.790000    6.700000
  H      9.590000   12.810000    7.310000
  H     10.640000   11.880000    6.620000
  O     13.660000   10.580000   15.700000
  H     13.310000    9.960000   15.010000
  H     14.630000   10.480000   15.720000
  O     14.610000    9.890000    8.360000
  H     14.710000   10.340000    9.170000
  H     15.450000    9.460000    8.220000
  O     12.980000    8.140000   13.590000
  H     13.670000    7.510000   13.970000
  H     13.040000    8.020000   12.610000
  O      8.460000   12.000000   15.050000
  H      9.120000   12.170000   15.730000
  H      8.730000   11.200000   14.600000
  O     14.560000   14.680000   10.760000
  H     14.240000   13.900000   11.240000
  H     14.540000   14.530000    9.810000
  O     14.850000   11.130000   11.010000
  H     15.210000   10.390000   11.500000
  H     14.020000   11.430000   11.420000
  O      5.560000    8.630000   13.300000
  H      5.890000    8.000000   12.690000
  H      5.310000    9.380000   12.800000
  O      9.240000    3.720000    8.140000
  H      8.780000    3.630000    7.300000
  H      8.990000    2.900000    8.590000
  O     11.820000    3.020000    9.810000
  H     11.720000    3.950000    9.600000
  H     11.280000    2.450000    9.240000
  O     11.100000    8.400000    6.190000
  H     11.640000    9.090000    6.550000
  H     10.270000    8.900000    5.990000
  O      6.460000    8.440000    8.930000
  H      7.170000    8.230000    8.370000
  H      6.860000    8.800000    9.730000
  O      8.500000    9.810000    6.360000
  H      7.950000    9.040000    6.220000
  H      8.480000   10.410000    5.550000
  O     12.200000   10.750000    6.990000
  H     12.920000   10.700000    7.650000
  H     12.740000   10.910000    6.190000
  O     10.810000   15.190000   11.370000
  H      9.880000   14.980000   11.660000
  H     11.000000   14.820000   10.510000
  O     12.370000   15.690000   13.710000
  H     11.820000   15.560000   12.910000
  H     12.000000   15.230000   14.490000
  O     13.420000    7.020000    7.160000
  H     12.600000    7.160000    6.660000
  H     13.690000    7.840000    7.540000
  O      3.780000   12.090000   10.090000
  H      3.900000   11.630000    9.270000
  H      2.870000   12.380000   10.090000
  Q      6.820000   14.900000    7.970000
  Q      5.660000   15.700000    8.580000
  Q      6.280000   15.150000    8.600000
  Q     16.760000   10.020000    0.730000
  Q     15.630000   10.150000    1.730000
  Q     16.350000   10.380000    1.370000
  Q      3.280000   14.110000   14.250000
  Q      2.430000   15.150000   13.410000
  Q      2.980000   14.510000   13.580000
  Q      8.270000    4.770000    2.210000
  Q      9.900000    4.750000    1.950000
  Q      9.080000    4.410000    2.150000
  Q     13.740000    9.370000    3.210000
  Q     14.120000   10.790000    3.540000
  Q     14.040000   10.090000    3.010000
  Q      2.210000    8.410000    9.310000
  Q      2.150000    7.850000    7.910000
  Q      2.300000    8.450000    8.480000
  Q      9.800000   17.190000   10.930000
  Q      9.520000   18.170000   12.030000
  Q      9.300000   17.640000   11.420000
  Q      5.860000   11.320000    1.470000
  Q      6.380000   12.060000    2.700000
  Q      6.070000   12.000000    1.920000
  Q     15.530000   15.120000    6.990000
  Q     14.220000   14.170000    7.120000
  Q     14.990000   14.500000    7.300000
  Q      9.030000   -0.520000    5.970000
  Q      8.990000    0.930000    6.460000
  Q      9.300000    0.290000    6.030000
  Q     11.300000   18.100000   13.930000
  Q     10.270000   19.190000   13.560000
  Q     10.550000   18.400000   13.680000
  Q      8.460000   18.720000    5.950000
  Q      7.170000   19.380000    6.490000
  Q      7.970000   19.350000    6.220000
  Q     14.830000   17.250000    5.510000
  Q     15.990000   17.800000    6.400000
  Q     15.570000   17.200000    5.960000
  Q      4.160000    2.330000    7.700000
  Q      4.280000    2.500000    6.250000
  Q      3.930000    2.210000    6.920000
  Q     16.770000   11.320000   17.620000
  Q     16.890000   12.430000   16.540000
  Q     16.550000   12.030000   17.190000
  Q      5.730000    6.740000    9.400000
  Q      4.610000    5.750000    9.700000
  Q      5.430000    5.960000    9.590000
  Q      7.660000   15.560000   17.110000
  Q      8.880000   15.820000   16.170000
  Q      8.460000   15.820000   16.920000
  Q     15.330000    3.490000    2.340000
  Q     14.070000    2.750000    2.910000
  Q     14.880000    2.810000    2.700000
  Q     19.560000   17.060000   14.160000
  Q     18.120000   17.530000   13.830000
  Q     18.750000   16.940000   13.900000
  Q      6.640000    1.820000   15.510000
  Q      7.340000    1.280000   14.250000
  Q      7.260000    1.720000   14.970000
  Q     19.300000    9.810000    6.870000
  Q     20.750000    9.710000    7.330000
  Q     19.950000    9.470000    7.290000
  Q     13.840000    1.150000    6.080000
  Q     12.660000    0.760000    7.170000
  Q     13.300000    0.630000    6.580000
  Q      4.240000   10.660000    5.080000
  Q      5.200000   11.870000    5.060000
  Q      4.840000   11.180000    4.720000
  Q      9.280000    8.740000   19.490000
  Q     10.530000    7.980000   19.880000
  Q      9.710000    8.090000   19.750000
  Q     20.030000    6.060000    8.900000
  Q     19.640000    7.450000    8.470000
  Q     19.690000    6.630000    8.400000
  Q      8.770000    4.640000    5.260000
  Q      8.660000    3.150000    4.800000
  Q      8.610000    3.820000    5.340000
  Q     12.260000   11.170000    0.200000
  Q     13.000000   11.150000    1.550000
  Q     12.290000   11.210000    1.030000
  Q     15.570000    2.550000    4.940000
  Q     14.650000    3.170000    6.070000
  Q     15.090000    2.550000    5.660000
  Q     11.380000   15.470000   20.980000
  Q      9.940000   16.050000   20.510000
  Q     10.790000   15.960000   20.510000
  Q     17.910000    5.840000   16.440000
  Q     17.760000    5.780000   14.930000
  Q     17.890000    6.150000   15.650000
  Q      5.270000   14.820000   16.640000
  Q      6.360000   13.750000   16.210000
  Q      6.030000   14.380000   16.680000
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  Q     13.840000   20.090000    6.130000
  Q     14.100000   19.340000    6.420000
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  Q      2.670000    2.180000   10.900000
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  Q     15.900000    4.570000   10.100000
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  Q      7.210000    6.930000    2.390000
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  Q     16.070000    8.750000   12.630000
  Q     22.010000   12.630000   13.830000
  Q     21.190000   13.920000   13.660000
  Q     21.330000   13.110000   13.890000
  Q     20.620000   11.450000   12.240000
  Q     20.880000   10.010000   11.580000
  Q     21.080000   10.760000   11.970000
  Q     11.440000   18.110000   17.320000
  Q     10.370000   19.050000   17.660000
  Q     11.100000   18.870000   17.320000
  Q     13.910000   16.530000   11.440000
  Q     13.140000   17.050000   12.670000
  Q     13.530000   17.100000   11.880000
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  Q      9.480000   17.060000    5.580000
  Q     19.730000    8.450000   12.380000
  Q     19.560000    8.520000   10.950000
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  Q      9.760000   10.540000    3.340000
  Q      9.120000   11.830000    3.970000
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  Q     16.070000    4.860000   13.700000
  Q     16.810000    4.500000   13.390000
  Q     15.180000   19.560000   17.320000
  Q     15.410000   20.630000   16.220000
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  Q      5.540000    8.590000   15.040000
  Q      4.760000    8.630000   16.440000
  Q      5.420000    8.460000   15.890000
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  Q     15.490000   19.910000   11.560000
  Q     14.820000   19.510000   11.190000
  Q     11.880000    6.440000   18.220000
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  Q     20.760000   10.020000   16.440000
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  Q     19.940000   10.040000   16.580000
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  Q      1.870000   14.100000    7.730000
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  Q     19.910000   14.320000   11.440000
  Q     19.650000   15.100000   11.480000
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  Q      9.350000    2.890000   17.240000
  Q      9.990000    3.010000   16.660000
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  Q     14.030000    9.270000   19.140000
  Q     14.770000    9.270000   19.470000
  Q      8.500000   17.570000   17.760000
  Q      8.380000   18.610000   18.890000
  Q      8.490000   18.360000   18.070000
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  Q     14.620000   11.410000   20.200000
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  Q      8.760000    5.630000   16.140000
  Q      8.920000    6.100000   16.840000
  Q      2.320000   14.500000   16.390000
  Q      2.960000   15.800000   15.930000
  Q      2.960000   15.020000   16.200000
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  Q     11.890000   13.950000   16.580000
  Q     11.630000   15.460000   16.770000
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  Q      4.950000   13.580000    6.980000
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  Q      6.720000   15.650000   10.460000
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  Q      5.900000    5.510000   11.230000
  Q      6.460000    5.460000   11.890000
  Q     16.780000    9.220000   16.890000
  Q     17.690000    8.990000   18.080000
  Q     16.990000    9.220000   17.700000
  Q     16.090000    6.830000    4.380000
  Q     16.480000    5.530000    5.040000
  Q     15.940000    6.120000    4.830000
  Q     13.210000   12.030000   17.050000
  Q     13.580000   12.910000   18.200000
  Q     13.030000   12.570000   17.670000
  Q     11.700000    5.950000    1.090000
  Q     12.060000    6.480000    2.550000
  Q     11.590000    6.160000    1.900000
  Q     15.020000   14.770000   15.280000
  Q     13.950000   14.830000   14.120000
  Q     14.710000   14.670000   14.500000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.845234   21.845234   23.602679
   1 H     1.0000    0     1.008   22.941275   20.238967   24.207392
   2 H     1.0000    0     1.008   20.900371   22.544433   25.341227
   3 C     6.0000    0    12.011   20.068892   21.108241   21.505083
   4 H     1.0000    0     1.008   18.198063   21.127138   22.223179
   5 H     1.0000    0     1.008   20.201172   22.657816   20.087789
   6 C     6.0000    0    12.011   20.749193   18.727186   20.106686
   7 H     1.0000    0     1.008   20.446837   17.045330   21.372803
   8 H     1.0000    0     1.008   22.657816   18.897261   19.388590
   9 C     6.0000    0    12.011   19.010645   18.292549   17.971296
  10 H     1.0000    0     1.008   19.350796   19.445282   16.346131
  11 H     1.0000    0     1.008   17.026432   18.802775   18.519316
  12 O     8.0000    0    15.999   19.350796   15.495754   17.120919
  13 H     1.0000    0     1.008   20.031097   15.457960   15.382371
  14 O     8.0000    0    15.999   23.697166   23.734960   22.733405
  15 H     1.0000    0     1.008   22.846789   25.265638   22.260974
  16 O     8.0000    0    15.999   20.049994   10.374596   18.821672
  17 H     1.0000    0     1.008   20.125583   12.188734   18.576008
  18 H     1.0000    0     1.008   18.991748    9.448631   17.631145
  19 O     8.0000    0    15.999   13.398158   18.424830   20.938166
  20 H     1.0000    0     1.008   12.982419   20.295659   20.692501
  21 H     1.0000    0     1.008   14.494199   18.179165   22.374357
  22 O     8.0000    0    15.999   13.341467   23.602679   20.409042
  23 H     1.0000    0     1.008   13.795001   23.092453   18.689391
  24 H     1.0000    0     1.008   11.565124   24.018419   20.560220
  25 O     8.0000    0    15.999   16.440617   17.933501   25.889248
  26 H     1.0000    0     1.008   14.739864   17.177611   25.945940
  27 H     1.0000    0     1.008   17.309891   16.346131   26.304988
  28 O     8.0000    0    15.999   16.062672   26.682933   23.923933
  29 H     1.0000    0     1.008   16.365028   25.738070   25.435714
  30 H     1.0000    0     1.008   14.777658   25.889248   23.035762
  31 O     8.0000    0    15.999   17.083124   10.828131   23.111351
  32 H     1.0000    0     1.008   17.064227    9.391939   24.264084
  33 H     1.0000    0     1.008   18.198063   10.563569   21.656261
  34 O     8.0000    0    15.999   16.005980   13.473747   13.322569
  35 H     1.0000    0     1.008   16.913049   13.379261   14.853247
  36 H     1.0000    0     1.008   16.988638   12.528884   12.226528
  37 O     8.0000    0    15.999   19.709844   13.228083   27.023084
  38 H     1.0000    0     1.008   18.689391   12.623371   25.681378
  39 H     1.0000    0     1.008   21.372803   13.568234   26.475063
  40 O     8.0000    0    15.999   16.421720   30.764741   27.287645
  41 H     1.0000    0     1.008   17.461069   32.144242   26.664036
  42 H     1.0000    0     1.008   16.176056   29.668700   25.927043
  43 O     8.0000    0    15.999   14.002871   21.316111   15.684727
  44 H     1.0000    0     1.008   14.872145   20.031097   14.531994
  45 H     1.0000    0     1.008   12.283220   21.259419   15.117809
  46 O     8.0000    0    15.999   19.520871   24.169597   12.661165
  47 H     1.0000    0     1.008   18.122474   24.207392   13.813898
  48 H     1.0000    0     1.008   20.106686   22.449946   12.509987
  49 O     8.0000    0    15.999   25.813659   19.993302   29.668700
  50 H     1.0000    0     1.008   25.152255   18.821672   28.364789
  51 H     1.0000    0     1.008   27.646693   19.804330   29.706495
  52 O     8.0000    0    15.999   27.608899   18.689391   15.798110
  53 H     1.0000    0     1.008   27.797871   19.539768   17.328789
  54 H     1.0000    0     1.008   29.196269   17.876809   15.533549
  55 O     8.0000    0    15.999   24.528645   15.382371   25.681378
  56 H     1.0000    0     1.008   25.832556   14.191843   26.399474
  57 H     1.0000    0     1.008   24.642029   15.155604   23.829447
  58 O     8.0000    0    15.999   15.987083   22.676714   28.440378
  59 H     1.0000    0     1.008   17.234302   22.997967   29.725392
  60 H     1.0000    0     1.008   16.497309   21.164933   27.590002
  61 O     8.0000    0    15.999   27.514413   27.741180   20.333453
  62 H     1.0000    0     1.008   26.909700   26.267193   21.240522
  63 H     1.0000    0     1.008   27.476618   27.457721   18.538213
  64 O     8.0000    0    15.999   28.062433   21.032652   20.805885
  65 H     1.0000    0     1.008   28.742734   19.634255   21.731851
  66 H     1.0000    0     1.008   26.493960   21.599570   21.580672
  67 O     8.0000    0    15.999   10.506877   16.308337   25.133358
  68 H     1.0000    0     1.008   11.130487   15.117809   23.980625
  69 H     1.0000    0     1.008   10.034446   17.725631   24.188495
  70 O     8.0000    0    15.999   17.461069    7.029781   15.382371
  71 H     1.0000    0     1.008   16.591795    6.859706   13.795001
  72 H     1.0000    0     1.008   16.988638    5.480206   16.232747
  73 O     8.0000    0    15.999   22.336563    5.706973   18.538213
  74 H     1.0000    0     1.008   22.147590    7.464418   18.141371
  75 H     1.0000    0     1.008   21.316111    4.629829   17.461069
  76 O     8.0000    0    15.999   20.975960   15.873700   11.697405
  77 H     1.0000    0     1.008   21.996412   17.177611   12.377706
  78 H     1.0000    0     1.008   19.407487   16.818563   11.319460
  79 O     8.0000    0    15.999   12.207631   15.949289   16.875254
  80 H     1.0000    0     1.008   13.549336   15.552446   15.817008
  81 H     1.0000    0     1.008   12.963521   16.629590   18.387035
  82 O     8.0000    0    15.999   16.062672   18.538213   12.018658
  83 H     1.0000    0     1.008   15.023323   17.083124   11.754097
  84 H     1.0000    0     1.008   16.024878   19.672049   10.487980
  85 O     8.0000    0    15.999   23.054659   20.314556   13.209186
  86 H     1.0000    0     1.008   24.415262   20.220070   14.456405
  87 H     1.0000    0     1.008   24.075111   20.616912   11.697405
  88 O     8.0000    0    15.999   20.427940   28.704940   21.486186
  89 H     1.0000    0     1.008   18.670494   28.308097   22.034207
  90 H     1.0000    0     1.008   20.786987   28.005741   19.861022
  91 O     8.0000    0    15.999   23.375912   29.649803   25.908145
  92 H     1.0000    0     1.008   22.336563   29.404139   24.396364
  93 H     1.0000    0     1.008   22.676714   28.780529   27.382132
  94 O     8.0000    0    15.999   25.360125   13.265877   13.530439
  95 H     1.0000    0     1.008   23.810549   13.530439   12.585576
  96 H     1.0000    0     1.008   25.870351   14.815453   14.248535
  97 O     8.0000    0    15.999    7.143165   22.846789   19.067337
  98 H     1.0000    0     1.008    7.369932   21.977515   17.517761
  99 H     1.0000    0     1.008    5.423514   23.394810   19.067337
 100 Q     0.6645    0     0.000   12.887932   28.156919   15.061117
 101 Q     0.6645    0     0.000   10.695850   29.668700   16.213850
 102 Q    -1.3290    0     0.000   11.867480   28.629351   16.251645
 103 Q     0.6645    0     0.000   31.671810   18.935056    1.379500
 104 Q     0.6645    0     0.000   29.536419   19.180720    3.269226
 105 Q    -1.3290    0     0.000   30.897022   19.615357    2.588925
 106 Q     0.6645    0     0.000    6.198302   26.664036   26.928597
 107 Q     0.6645    0     0.000    4.592035   28.629351   25.341227
 108 Q    -1.3290    0     0.000    5.631384   27.419926   25.662481
 109 Q     0.6645    0     0.000   15.628035    9.013994    4.176295
 110 Q     0.6645    0     0.000   18.708289    8.976199    3.684966
 111 Q    -1.3290    0     0.000   17.158713    8.333692    4.062911
 112 Q     0.6645    0     0.000   25.964837   17.706734    6.066021
 113 Q     0.6645    0     0.000   26.682933   20.390145    6.689631
 114 Q    -1.3290    0     0.000   26.531755   19.067337    5.688076
 115 Q     0.6645    0     0.000    4.176295   15.892597   17.593350
 116 Q     0.6645    0     0.000    4.062911   14.834350   14.947734
 117 Q    -1.3290    0     0.000    4.346370   15.968186   16.024878
 118 Q     0.6645    0     0.000   18.519316   32.484392   20.654707
 119 Q     0.6645    0     0.000   17.990193   34.336324   22.733405
 120 Q    -1.3290    0     0.000   17.574453   33.334769   21.580672
 121 Q     0.6645    0     0.000   11.073795   21.391700    2.777897
 122 Q     0.6645    0     0.000   12.056453   22.790097    5.102261
 123 Q    -1.3290    0     0.000   11.470638   22.676714    3.628274
 124 Q     0.6645    0     0.000   29.347447   28.572659   13.209186
 125 Q     0.6645    0     0.000   26.871906   26.777419   13.454850
 126 Q    -1.3290    0     0.000   28.326995   27.401029   13.795001
 127 Q     0.6645    0     0.000   17.064227   -0.982658   11.281665
 128 Q     0.6645    0     0.000   16.988638    1.757445   12.207631
 129 Q    -1.3290    0     0.000   17.574453    0.548021   11.395049
 130 Q     0.6645    0     0.000   21.353905   34.204043   26.323885
 131 Q     0.6645    0     0.000   19.407487   36.263845   25.624686
 132 Q    -1.3290    0     0.000   19.936611   34.770961   25.851454
 133 Q     0.6645    0     0.000   15.987083   35.375673   11.243870
 134 Q     0.6645    0     0.000   13.549336   36.622892   12.264323
 135 Q    -1.3290    0     0.000   15.061117   36.566201   11.754097
 136 Q     0.6645    0     0.000   28.024639   32.597776   10.412391
 137 Q     0.6645    0     0.000   30.216721   33.637125   12.094247
 138 Q    -1.3290    0     0.000   29.423036   32.503290   11.262768
 139 Q     0.6645    0     0.000    7.861261    4.403062   14.550891
 140 Q     0.6645    0     0.000    8.088028    4.724315   11.810788
 141 Q    -1.3290    0     0.000    7.426624    4.176295   13.076905
 142 Q     0.6645    0     0.000   31.690707   21.391700   33.296974
 143 Q     0.6645    0     0.000   31.917474   23.489296   31.256070
 144 Q    -1.3290    0     0.000   31.274968   22.733405   32.484392
 145 Q     0.6645    0     0.000   10.828131   12.736754   17.763426
 146 Q     0.6645    0     0.000    8.711637   10.865925   18.330343
 147 Q    -1.3290    0     0.000   10.261213   11.262768   18.122474
 148 Q     0.6645    0     0.000   14.475302   29.404139   32.333214
 149 Q     0.6645    0     0.000   16.780768   29.895467   30.556872
 150 Q    -1.3290    0     0.000   15.987083   29.895467   31.974166
 151 Q     0.6645    0     0.000   28.969502    6.595144    4.421959
 152 Q     0.6645    0     0.000   26.588447    5.196747    5.499103
 153 Q    -1.3290    0     0.000   28.119125    5.310130    5.102261
 154 Q     0.6645    0     0.000   36.963043   32.238728   26.758522
 155 Q     0.6645    0     0.000   34.241838   33.126899   26.134912
 156 Q    -1.3290    0     0.000   35.432365   32.011961   26.267193
 157 Q     0.6645    0     0.000   12.547782    3.439302   29.309652
 158 Q     0.6645    0     0.000   13.870590    2.418849   26.928597
 159 Q    -1.3290    0     0.000   13.719412    3.250329   28.289200
 160 Q     0.6645    0     0.000   36.471714   18.538213   12.982419
 161 Q     0.6645    0     0.000   39.211817   18.349241   13.851693
 162 Q    -1.3290    0     0.000   37.700036   17.895706   13.776104
 163 Q     0.6645    0     0.000   26.153810    2.173185   11.489535
 164 Q     0.6645    0     0.000   23.923933    1.436192   13.549336
 165 Q    -1.3290    0     0.000   25.133358    1.190527   12.434398
 166 Q     0.6645    0     0.000    8.012439   20.144481    9.599809
 167 Q     0.6645    0     0.000    9.826576   22.431049    9.562014
 168 Q    -1.3290    0     0.000    9.146274   21.127138    8.919507
 169 Q     0.6645    0     0.000   17.536659   16.516206   36.830762
 170 Q     0.6645    0     0.000   19.898816   15.080015   37.567756
 171 Q    -1.3290    0     0.000   18.349241   15.287884   37.322091
 172 Q     0.6645    0     0.000   37.851214   11.451740   16.818563
 173 Q     0.6645    0     0.000   37.114221   14.078460   16.005980
 174 Q    -1.3290    0     0.000   37.208708   12.528884   15.873700
 175 Q     0.6645    0     0.000   16.572898    8.768329    9.939959
 176 Q     0.6645    0     0.000   16.365028    5.952637    9.070685
 177 Q    -1.3290    0     0.000   16.270542    7.218754   10.091138
 178 Q     0.6645    0     0.000   23.168042   21.108241    0.377945
 179 Q     0.6645    0     0.000   24.566440   21.070446    2.929076
 180 Q    -1.3290    0     0.000   23.224734   21.183830    1.946418
 181 Q     0.6645    0     0.000   29.423036    4.818802    9.335247
 182 Q     0.6645    0     0.000   27.684488    5.990432   11.470638
 183 Q    -1.3290    0     0.000   28.515967    4.818802   10.695850
 184 Q     0.6645    0     0.000   21.505083   29.234063   39.646454
 185 Q     0.6645    0     0.000   18.783878   30.330104   38.758283
 186 Q    -1.3290    0     0.000   20.390145   30.160029   38.758283
 187 Q     0.6645    0     0.000   33.844995   11.036001   31.067098
 188 Q     0.6645    0     0.000   33.561536   10.922617   28.213611
 189 Q    -1.3290    0     0.000   33.807201   11.621816   29.574214
 190 Q     0.6645    0     0.000    9.958857   28.005741   31.445043
 191 Q     0.6645    0     0.000   12.018658   25.983734   30.632461
 192 Q    -1.3290    0     0.000   11.395049   27.174262   31.520632
 193 Q     0.6645    0     0.000   26.928597   35.980386   13.606028
 194 Q     0.6645    0     0.000   26.153810   37.964598   11.584021
 195 Q    -1.3290    0     0.000   26.645138   36.547303   12.132042
 196 Q     0.6645    0     0.000   34.336324    8.201411    7.464418
 197 Q     0.6645    0     0.000   35.243392    9.259658    9.883268
 198 Q    -1.3290    0     0.000   34.185146    8.503768    8.957302
 199 Q     0.6645    0     0.000    5.045569    4.119603   20.598015
 200 Q     0.6645    0     0.000    5.310130    7.199857   20.276761
 201 Q    -1.3290    0     0.000    5.064466    5.744767   21.032652
 202 Q     0.6645    0     0.000   28.100228    8.314795   21.297214
 203 Q     0.6645    0     0.000   30.046646    8.636048   19.086234
 204 Q    -1.3290    0     0.000   28.667145    8.182514   19.766535
 205 Q     0.6645    0     0.000   13.624925   13.095802    4.516445
 206 Q     0.6645    0     0.000   13.549336   11.319460    2.059801
 207 Q    -1.3290    0     0.000   13.549336   11.697405    3.647171
 208 Q     0.6645    0     0.000   22.317666    5.518000    6.727425
 209 Q     0.6645    0     0.000   23.149145    3.344815    4.781007
 210 Q    -1.3290    0     0.000   22.979070    4.818802    5.366822
 211 Q     0.6645    0     0.000   29.536419   15.382371   24.642029
 212 Q     0.6645    0     0.000   31.577324   16.478412   22.808994
 213 Q    -1.3290    0     0.000   30.367899   16.535104   23.867241
 214 Q     0.6645    0     0.000   41.592872   23.867241   26.134912
 215 Q     0.6645    0     0.000   40.043297   26.304988   25.813659
 216 Q    -1.3290    0     0.000   40.307858   24.774310   26.248296
 217 Q     0.6645    0     0.000   38.966153   21.637364   23.130248
 218 Q     0.6645    0     0.000   39.457482   18.916159   21.883029
 219 Q    -1.3290    0     0.000   39.835427   20.333453   22.620022
 220 Q     0.6645    0     0.000   21.618467   34.222940   32.730057
 221 Q     0.6645    0     0.000   19.596460   35.999283   33.372564
 222 Q    -1.3290    0     0.000   20.975960   35.659132   32.730057
 223 Q     0.6645    0     0.000   26.286091   31.237173   21.618467
 224 Q     0.6645    0     0.000   24.831001   32.219831   23.942830
 225 Q    -1.3290    0     0.000   25.567995   32.314317   22.449946
 226 Q     0.6645    0     0.000   19.218515   32.238728   11.451740
 227 Q     0.6645    0     0.000   17.763426   32.144242    8.976199
 228 Q    -1.3290    0     0.000   17.914604   32.238728   10.544672
 229 Q     0.6645    0     0.000   37.284297   15.968186   23.394810
 230 Q     0.6645    0     0.000   36.963043   16.100467   20.692501
 231 Q    -1.3290    0     0.000   37.794523   15.798110   21.958618
 232 Q     0.6645    0     0.000   18.443727   19.917713    6.311685
 233 Q     0.6645    0     0.000   17.234302   22.355460    7.502213
 234 Q    -1.3290    0     0.000   17.498864   20.749193    7.294343
 235 Q     0.6645    0     0.000   32.465495    7.048678   25.284536
 236 Q     0.6645    0     0.000   30.367899    9.184069   25.889248
 237 Q    -1.3290    0     0.000   31.766296    8.503768   25.303433
 238 Q     0.6645    0     0.000   28.686043   36.963043   32.730057
 239 Q     0.6645    0     0.000   29.120680   38.985050   30.651358
 240 Q    -1.3290    0     0.000   29.385241   38.229160   32.030858
 241 Q     0.6645    0     0.000    9.373042    5.574692    7.842363
 242 Q     0.6645    0     0.000   12.094247    5.820356    8.995096
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 485 Q     0.6645    0     0.000   19.464179   23.508193    1.851932
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 487 Q     0.6645    0     0.000   31.879680   13.039110   19.577563
 488 Q     0.6645    0     0.000   30.613563   13.795001   17.026432
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 490 Q     0.6645    0     0.000   36.055975   21.051549   15.835905
 491 Q     0.6645    0     0.000   35.148906   23.640474   15.155604
 492 Q    -1.3290    0     0.000   35.130009   22.260974   15.987083
 493 Q     0.6645    0     0.000   13.643823    9.221864   27.023084
 494 Q     0.6645    0     0.000   14.834350    6.727425   28.062433
 495 Q    -1.3290    0     0.000   14.815453    8.277000   27.608899
 496 Q     0.6645    0     0.000   15.665830   25.870351    9.391939
 497 Q     0.6645    0     0.000   17.612248   26.909700    7.445521
 498 Q    -1.3290    0     0.000   16.383926   26.021529    7.936850
 499 Q     0.6645    0     0.000    8.484870   18.519316   35.470160
 500 Q     0.6645    0     0.000    7.105370   19.124028   33.108002
 501 Q    -1.3290    0     0.000    7.502213   18.198063   34.279632
 502 Q     0.6645    0     0.000    1.020452   25.492406   18.141371
 503 Q     0.6645    0     0.000    1.303911   23.583782   15.835905
 504 Q    -1.3290    0     0.000    0.925966   24.963282   16.610693
 505 Q     0.6645    0     0.000   14.720967   17.328789    2.210980
 506 Q     0.6645    0     0.000   16.554001   17.725631    0.037795
 507 Q    -1.3290    0     0.000   15.174501   17.839015    0.831479
 508 Q     0.6645    0     0.000   26.134912   28.799426   38.096879
 509 Q     0.6645    0     0.000   27.627796   29.309652   35.602440
 510 Q    -1.3290    0     0.000   27.193159   29.498625   37.152016
 511 Q     0.6645    0     0.000   28.534865   33.939481   26.853008
 512 Q     0.6645    0     0.000   29.782084   31.388351   26.985289
 513 Q    -1.3290    0     0.000   29.574214   32.881235   27.382132
 514 Q     0.6645    0     0.000   16.194953   18.613802   31.520632
 515 Q     0.6645    0     0.000   13.738309   16.950843   31.615118
 516 Q    -1.3290    0     0.000   15.212295   17.442172   32.087550
 517 Q     0.6645    0     0.000   10.110035   16.799665   11.432843
 518 Q     0.6645    0     0.000   10.790336   14.078460   11.697405
 519 Q    -1.3290    0     0.000   10.865925   15.476857   10.979309
 520 Q     0.6645    0     0.000   20.427940    5.026672   22.298768
 521 Q     0.6645    0     0.000   20.163378    5.744767   25.001077
 522 Q    -1.3290    0     0.000   20.201172    4.705418   23.810549
 523 Q     0.6645    0     0.000   20.352350   15.533549    3.666069
 524 Q     0.6645    0     0.000   20.919268   18.349241    3.344815
 525 Q    -1.3290    0     0.000   20.106686   17.102022    3.930630
 526 Q     0.6645    0     0.000   31.445043   33.315872   17.102022
 527 Q     0.6645    0     0.000   29.725392   35.432365   17.990193
 528 Q    -1.3290    0     0.000   30.500180   34.600886   16.837460
 529 Q     0.6645    0     0.000   19.785433    6.916398   10.487980
 530 Q     0.6645    0     0.000   22.733405    6.632939   11.036001
 531 Q    -1.3290    0     0.000   21.429494    6.897500   10.204521
 532 Q     0.6645    0     0.000   24.509748    7.955747   22.960173
 533 Q     0.6645    0     0.000   26.323885    6.009329   24.264084
 534 Q    -1.3290    0     0.000   25.738070    7.426624   23.848344
 535 Q     0.6645    0     0.000   30.122235   23.035762   22.960173
 536 Q     0.6645    0     0.000   30.027748   25.246741   24.812104
 537 Q    -1.3290    0     0.000   30.764741   24.207392   23.886138
 538 Q     0.6645    0     0.000    9.221864   12.132042   28.572659
 539 Q     0.6645    0     0.000    9.562014   11.300562   25.624686
 540 Q    -1.3290    0     0.000    9.297453   11.092692   27.287645
 541 Q     0.6645    0     0.000   31.161584   18.500419   26.909700
 542 Q     0.6645    0     0.000   32.654468   20.465734   28.553762
 543 Q    -1.3290    0     0.000   31.577324   19.350796   28.270303
 544 Q     0.6645    0     0.000   30.651358   29.063988   32.900132
 545 Q     0.6645    0     0.000   29.800981   26.456166   33.467050
 546 Q    -1.3290    0     0.000   29.630906   27.892358   32.843440
 547 Q     0.6645    0     0.000   24.471953   31.407248   34.336324
 548 Q     0.6645    0     0.000   21.637364   31.539529   35.621338
 549 Q    -1.3290    0     0.000   22.771200   31.501735   34.374118
 550 Q     0.6645    0     0.000   25.171152   10.110035   31.634015
 551 Q     0.6645    0     0.000   27.212056    8.201411   31.312762
 552 Q    -1.3290    0     0.000   26.078221    9.165172   30.802536
 553 Q     0.6645    0     0.000    4.629829   10.658055   16.554001
 554 Q     0.6645    0     0.000    3.798350   11.735199   19.256309
 555 Q    -1.3290    0     0.000    4.648726   10.847028   18.273652
 556 Q     0.6645    0     0.000   16.648487   13.643823    7.691185
 557 Q     0.6645    0     0.000   18.916159   12.018658    7.199857
 558 Q    -1.3290    0     0.000   17.593350   12.491090    7.993542
 559 Q     0.6645    0     0.000   23.186940   10.828131   38.947256
 560 Q     0.6645    0     0.000   24.585337   13.265877   39.665352
 561 Q    -1.3290    0     0.000   23.583782   12.377706   38.814975
 562 Q     0.6645    0     0.000   30.292310    2.116493   17.895706
 563 Q     0.6645    0     0.000   30.160029    4.346370   19.709844
 564 Q    -1.3290    0     0.000   30.197824    2.777897   19.369693
 565 Q     0.6645    0     0.000   30.556872   24.755412   38.229160
 566 Q     0.6645    0     0.000   32.730057   25.095563   40.270064
 567 Q    -1.3290    0     0.000   32.068652   25.076666   38.796078
 568 Q     0.6645    0     0.000    7.048678   15.968186    9.656501
 569 Q     0.6645    0     0.000    4.081808   16.459515   10.355699
 570 Q    -1.3290    0     0.000    5.631384   16.856357    9.921062
 571 Q     0.6645    0     0.000   34.657577   29.800981   28.931707
 572 Q     0.6645    0     0.000   34.922139   27.004186   29.234063
 573 Q    -1.3290    0     0.000   34.827653   28.497070   29.763187
 574 Q     0.6645    0     0.000   18.009090   21.316111   35.564646
 575 Q     0.6645    0     0.000   16.610693   21.675159   38.040187
 576 Q    -1.3290    0     0.000   17.612248   20.919268   37.038632
 577 Q     0.6645    0     0.000   35.942591   14.437508   27.608899
 578 Q     0.6645    0     0.000   36.585098   17.102022   27.967947
 579 Q    -1.3290    0     0.000   36.490612   15.817008   27.136467
 580 Q     0.6645    0     0.000    3.798350   14.626480   22.374357
 581 Q     0.6645    0     0.000    1.058247   14.947734   20.900371
 582 Q    -1.3290    0     0.000    2.664514   14.739864   21.089344
 583 Q     0.6645    0     0.000   23.186940    7.313240    2.248774
 584 Q     0.6645    0     0.000   21.939720    6.273891   -0.018897
 585 Q    -1.3290    0     0.000   22.714508    7.388829    0.718096
 586 Q     0.6645    0     0.000   10.261213    7.199857   16.610693
 587 Q     0.6645    0     0.000   10.261213    5.121158   18.708289
 588 Q    -1.3290    0     0.000    9.939959    5.725870   17.253200
 589 Q     0.6645    0     0.000   18.576008   24.358570   33.580433
 590 Q     0.6645    0     0.000   20.749193   22.601125   32.843440
 591 Q    -1.3290    0     0.000   19.218515   23.016864   32.843440
 592 Q     0.6645    0     0.000   29.876570   10.299007   13.492645
 593 Q     0.6645    0     0.000   32.144242   11.999761   13.511542
 594 Q    -1.3290    0     0.000   31.199378   10.922617   14.078460
 595 Q     0.6645    0     0.000   12.585576   22.846789   27.627796
 596 Q     0.6645    0     0.000   11.357254   25.379022   26.626241
 597 Q    -1.3290    0     0.000   11.357254   23.867241   27.268748
 598 Q     0.6645    0     0.000   25.738070   23.867241    9.391939
 599 Q     0.6645    0     0.000   28.345892   22.638919    9.259658
 600 Q    -1.3290    0     0.000   26.739625   22.638919    9.108480
 601 Q     0.6645    0     0.000   14.739864   28.667145    5.310130
 602 Q     0.6645    0     0.000   14.040665   29.536419    2.551130
 603 Q    -1.3290    0     0.000   13.813898   29.139577    4.100706
 604 Q     0.6645    0     0.000   35.602440   23.054659   19.785433
 605 Q     0.6645    0     0.000   34.393016   24.150700   22.355460
 606 Q    -1.3290    0     0.000   35.602440   23.621577   21.297214
 607 Q     0.6645    0     0.000    8.636048   21.939720   24.944385
 608 Q     0.6645    0     0.000    7.615596   21.656261   22.336563
 609 Q    -1.3290    0     0.000    7.766774   21.164933   23.810549
 610 Q     0.6645    0     0.000   24.793207    3.533788   20.843679
 611 Q     0.6645    0     0.000   26.890803    1.549575   21.164933
 612 Q    -1.3290    0     0.000   25.473508    2.192082   21.467289
 613 Q     0.6645    0     0.000   11.961966   34.279632   19.634255
 614 Q     0.6645    0     0.000   14.380816   34.922139   18.462624
 615 Q    -1.3290    0     0.000   12.925727   35.224495   18.840570
 616 Q     0.6645    0     0.000   13.738309   10.261213   22.412152
 617 Q     0.6645    0     0.000   11.149384   10.412391   21.221624
 618 Q    -1.3290    0     0.000   12.207631   10.317905   22.468844
 619 Q     0.6645    0     0.000   31.709605   17.423275   31.917474
 620 Q     0.6645    0     0.000   33.429255   16.988638   34.166249
 621 Q    -1.3290    0     0.000   32.106447   17.423275   33.448153
 622 Q     0.6645    0     0.000   30.405693   12.906829    8.277000
 623 Q     0.6645    0     0.000   31.142687   10.450186    9.524220
 624 Q    -1.3290    0     0.000   30.122235   11.565124    9.127377
 625 Q     0.6645    0     0.000   24.963282   22.733405   32.219831
 626 Q     0.6645    0     0.000   25.662481   24.396364   34.393016
 627 Q    -1.3290    0     0.000   24.623132   23.753858   33.391461
 628 Q     0.6645    0     0.000   22.109796   11.243870    2.059801
 629 Q     0.6645    0     0.000   22.790097   12.245425    4.818802
 630 Q    -1.3290    0     0.000   21.901926   11.640713    3.590480
 631 Q     0.6645    0     0.000   28.383687   27.911255   28.875015
 632 Q     0.6645    0     0.000   26.361680   28.024639   26.682933
 633 Q    -1.3290    0     0.000   27.797871   27.722282   27.401029

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.077636302284     0.00000000     0.00000000
 H      1   2   0     1.110540408990   105.01764905     0.00000000
 C      1   2   3     1.505921644708   110.52152091   235.93211252
 H      4   1   2     1.060471593207   108.43072568   109.23079500
 H      4   1   2     1.113463066294   105.45737707   223.60542734
 C      4   1   2     1.504925247313   115.46451386   339.85927320
 H      7   4   1     1.125433249909   109.59454377    70.10426093
 H      7   4   1     1.082866566111   109.03136127   304.64970663
 C      7   4   1     1.475194902377   110.97795104   184.55711535
 H     10   7   4     1.069626102898   114.96185188    76.82383222
 H     10   7   4     1.122274476231   110.36726427   320.65080388
 O     10   7   4     1.557337471456   107.30308267   195.52774224
 H     13  10   7     0.988129546163   109.29161871   244.29406345
 O      1   2   3     1.473770674155   105.66385581   115.60143508
 H     15   1   2     0.959739548002   110.01010458   183.53061485
 O     13  10   7     2.879409661719   144.98102750    40.53309686
 H     17  13  10     0.969587541174    14.42712128   316.84259133
 H     17  13  10     0.974987179403   101.37500192   140.87252870
 O     12  10   7     2.316203790689   153.84256160   299.78210287
 H     20  12  10     1.022448042690    91.40338243   149.42242749
 H     20  12  10     0.964831591523    87.05539236    38.36601765
 O     21  20  12     1.766663522010   161.22432037   319.53286738
 H     23  21  20     0.979081201944    80.33485553    82.27857145
 H     23  21  20     0.968710483065    96.52243058   193.72935698
 O     22  20  12     2.130117367658   170.65004643   148.05635956
 H     26  22  20     0.985342580020    67.02679841    55.24030826
 H     26  22  20     0.982649479723   118.29558953   137.35132592
 O     23  21  20     2.861835075611   124.27214127   310.45280435
 H     29  23  21     0.956869897112   109.26271876   345.83412798
 H     29  23  21     0.927200086281    16.96663629   257.04182864
 O     17  13  10     2.770451226786    95.84004882    34.94984862
 H     32  17  13     0.974576831245   116.81480552   186.36583009
 H     32  17  13     0.980102035504     4.26655214   203.83044007
 O     14  13  10     2.612948526091    95.71256014   246.44452399
 H     35  14  13     0.942867965306    41.23171760   325.18616906
 H     35  14  13     0.925634917232    91.17507117   216.76459190
 O     28  26  22     2.116553802765   170.92558039   100.95860521
 H     38  28  26     0.947681381056    77.69123838   245.17939254
 H     38  28  26     0.943874991723   110.83009138   353.67304547
 O     29  23  21     2.805369850840   152.25109721   235.53446834
 H     41  29  23     0.971750996912   113.65735419   251.28636460
 H     41  29  23     0.933648756225    12.30073420   307.52083944
 O     24  23  21     1.850351317993   162.42697023    27.58059611
 H     44  24  23     1.022790301088   151.27996687   265.30896631
 H     44  24  23     0.958644876897   103.20147371    59.10805962
 O     11  10   7     3.171844889020   161.54442015   284.11052142
 H     47  11  10     0.959218431850    66.64553133   330.60118235
 H     47  11  10     0.964676111449    46.88930847   178.69917860
 O      2   1   3     3.267935127875   122.97816645   323.46272762
 H     50   2   1     0.991463564636    40.99429019   157.23653377
 H     50   2   1     0.975346092421   118.99863218   240.76446911
 O      9   7   4     3.238286583982   163.27549540   223.23491570
 H     53   9   7     0.931987124375    63.92652001   172.29488949
 H     53   9   7     0.953991614219   144.46980915   250.46768897
 O     40  38  28     1.971522254503   161.45081150    33.92681846
 H     56  40  38     1.008662480714   101.24833384   134.32049247
 H     56  40  38     0.989141041510   101.73425912   242.25209344
 O     30  29  23     2.278705773021   160.08242894   341.93934984
 H     59  30  29     0.962756459340   107.88652923   178.65657689
 H     59  30  29     0.956765383989   103.97467920    65.67564273
 O     16  15   1     2.976138437640    94.10765380   185.43575163
 H     62  16  15     0.970154626851    37.13537076   351.58999962
 H     62  16  15     0.961977130705   104.62959976    96.98113799
 O     54  53   9     2.007311634998   173.81525023    53.32387248
 H     65  54  53     0.957757798193   101.01719051    42.41430798
 H     65  54  53     0.973139250056   116.61804996   283.15922574
 O     27  26  22     2.326821866839   162.54137220   331.38333680
 H     68  27  26     0.936963179639    85.07682464    92.55076823
 H     68  27  26     0.935414346693   101.39437111   346.60693770
 O     19  17  13     1.926291774369   167.07153445   148.01403960
 H     71  19  17     0.961925153013   143.39069468   219.07767281
 H     71  19  17     0.968194195397   112.59600030    60.77174923
 O     19  17  13     2.698833081167    82.94028474   151.44682700
 H     74  19  17     0.958644876897    35.00496513   312.79413945
 H     74  19  17     0.970257697728    87.79388901   176.45344446
 O     14  13  10     2.025067900096   169.83168019   316.89205730
 H     77  14  13     0.947259204231    81.60078032    84.37460618
 H     77  14  13     0.989393753770    92.43143779   343.83793869
 O     20  12  10     2.595284184824    77.70165611   258.91710164
 H     80  20  12     0.928331837222   115.35717631    14.02568367
 H     80  20  12     0.964157663456    12.43099570    53.32708811
 O     45  44  24     1.670299374364   163.53368390   218.95963195
 H     83  45  44     0.956556323485   106.28389207   249.56877099
 H     83  45  44     1.008216246646   110.53424692     9.49245475
 O     78  77  14     1.806322230390   159.83751310   256.61377617
 H     86  78  77     0.978008179925   110.22063001   166.46005669
 H     86  78  77     0.978365984691    97.02048453   268.61407626
 O     16  15   1     2.262498618784   172.47322299    23.29299155
 H     89  16  15     0.996544028129   107.80146971   342.84778474
 H     89  16  15     0.955300999685    74.87380155   234.70600079
 O     89  16  15     2.856431339977    71.54146520    86.38247673
 H     92  89  16     0.979489663039     2.58405357   175.32964987
 H     92  89  16     0.978212655817   111.36613765   282.64862275
 O     78  77  14     2.797391642227    84.64068593    81.42251482
 H     95  78  77     0.970566844684    40.82853027     8.94813138
 H     95  78  77     0.943239100123    68.08055023   187.99966372
 O     25  23  21     2.546389600984   144.17369297   314.24729515
 H     98  25  23     0.947839648886   105.67749115   338.29799534
 H     98  25  23     0.955091618642   143.28633417   190.95179219
 Q     24  23  21     3.331546187583   106.17021744   157.86684590
 Q    101  24  23     1.535480380858   107.39823595   328.49187966
 Q    102 101  24     0.829035584279    25.70436930    21.18758311
 Q     88  86  78     6.838428181973   162.94901686   328.71076136
 Q    104  88  86     1.514529629951    12.32498451    86.65122137
 Q    105 104  88     0.837197706638    25.57784435    42.38097810
 Q    100  98  25     4.524002652519    91.70553193   324.34419130
 Q    107 100  98     1.584203269786    73.43179199   138.63487996
 Q    107 100  98     0.836002392341    54.09075003   128.56007030
 Q     37  35  14     4.703785709405   134.03413826   205.78307749
 Q    110  37  35     1.650727112517    89.78748318   157.15722913
 Q    110  37  35     0.888425573698    94.69424916   180.34531276
 Q    105 104 106     2.524064183019   156.82500936   206.69975234
 Q    113 105 104     1.506552355546    69.40845549   168.23894808
 Q    113 105 104     0.805232885568    45.49880173   186.00384085
 Q     99  98  25     3.636770545415   111.18311544   127.10242718
 Q    116  99  98     1.509039429571   109.68459852   167.15225895
 Q    116  99  98     0.835822947759    84.06888568   162.98520577
 Q     89  16  15     2.283352797971   171.79489150   146.58847461
 Q    119  89  91     1.499599946652   120.90731932   188.74853087
 Q    119  89  91     0.832225930863   128.74919886   158.14304886
 Q     85  83  45     4.933447070761   141.69510960   260.50912960
 Q    122  85  83     1.526728528587    40.73374665   124.49373240
 Q    123 122  85     0.841486779456    24.93168256   162.22054078
 Q     64  62  16     3.046407720578   151.30642381   165.94671553
 Q    125  64  62     1.623422311045    63.27606973   189.12502568
 Q    126 125  64     0.856854713472    20.98217441   320.76088589
 Q     73  71  19     4.308410379711   112.78399927   208.16052518
 Q    128  73  71     1.531078051570    18.80495166   340.41909334
 Q    129 128  73     0.831023465373    25.21769512   122.13246915
 Q     42  41  29     2.337541443483   151.07261729   267.58673666
 Q    131  42  41     1.544635879423    76.10456858   198.89944842
 Q    131  42  41     0.845576726264    53.59763562   189.18721282
 Q    101  24  23     4.621947641417   149.95195951    92.88463521
 Q    134 101  24     1.546382876263    84.49869866   226.15516492
 Q    134 101  24     0.842555636145   105.75830952   236.56556647
 Q    125  64  62     2.686503303553   125.36870981   282.07820817
 Q    137 125  64     1.562113952309    76.80845325    83.79627492
 Q    138 137 125     0.854400374532    25.08341682    31.56732284
 Q     72  71  19     4.816056478074   114.29705871   248.28037838
 Q    140  72  71     1.464854941624    78.92324411   177.24769623
 Q    141 140  72     0.809629544915    26.34617141   159.50112834
 Q     52  50   2     2.982482187709   134.24892222   150.93949318
 Q    143  52  50     1.553351215920    79.26682307   260.24398066
 Q    144 143  52     0.835523787812    23.87551113    75.20985101
 Q     80  20  12     1.908874013653   109.77871704   130.90624836
 Q    146  80  20     1.524631102923   155.18447641    95.22019714
 Q    147 146  80     0.853580693315    27.02443135   176.52250160
 Q     41  29  23     2.950965943551   111.25919544    83.72447536
 Q    149  41  29     1.561921893054    30.93324673   103.30267999
 Q    150 149  41     0.859592926914    24.94179939   147.19872367
 Q    111 110  37     5.587897636858   162.04155826    67.24451740
 Q    152 111 110     1.568470592647    49.54260209    14.13691162
 Q    153 152 111     0.838927887247    25.79697829   165.39168134
 Q    144 143  52     5.850658082643   152.07745240   187.88273578
 Q    155 144 143     1.550290295396    84.41141354   215.60396603
 Q    155 144 143     0.859127464350    65.31119833   197.02404606
 Q     33  32  17     4.771110981732   150.49018493   228.26776124
 Q    158  33  32     1.539220581983    62.98083868   110.25307598
 Q    158  33  32     0.828251169634    48.69062429   133.11466493
 Q     55  53   9     4.094813793080   146.90055084   211.87935995
 Q    161  55  53     1.524499918006   142.10909186   118.81484270
 Q    162 161  55     0.836181798415    25.09809823    41.99089173
 Q    153 152 111     3.558342310683   126.00227448   218.43373323
 Q    164 153 152     1.653057772735   137.70119182   154.06062426
 Q    165 164 153     0.880113629028    22.14044817   115.03013956
 Q    123 122  85     3.493422390722    98.39419100   288.17904296
 Q    167 123 122     1.544700618243    45.29586237   193.53431683
 Q    168 167 123     0.849293824303    26.53605486   356.18226917
 Q     60  59  30     5.091964257534   115.09661937   182.33996492
 Q    170  60  59     1.514001321003   123.66222767   124.24847435
 Q    170  60  59     0.821583836258   141.54133440   101.31230115
 Q    163 162 161     3.771816538486   102.63709683   169.07480415
 Q    173 163 162     1.506353212231    15.93360989   140.56027921
 Q    174 173 163     0.824499848393    24.60668517    84.94558454
 Q     72  71  19     2.276356738299   138.00184064    32.66597094
 Q    176  72  71     1.563265812330    80.85782169   138.90709397
 Q    176  72  71     0.839285410334    58.79640043   147.81441239
 Q    115 113 105     3.497270364155   106.62267766    91.26309120
 Q    179 115 113     1.539642815721    17.60704155   140.09223834
 Q    179 115 113     0.831504660239    36.33781393    93.93538518
 Q    154 153 152     2.358240869801    92.11171690   116.68992825
 Q    182 154 153     1.583571911850   117.68741003   325.43257691
 Q    183 182 154     0.863770802933    23.69821116   124.73490499
 Q    151 150 149     5.013232490121   114.96178363   152.33348636
 Q    185 151 150     1.622004932175    39.03752571   152.99695585
 Q    186 185 151     0.854751425854    22.99979699   301.45459354
 Q     57  56  40     5.183377277413   160.10682986   221.20738315
 Q    188  57  56     1.518617792600    57.18781997   251.22101768
 Q    189 188  57     0.819878039711    24.94844109    75.53614061
 Q    149  41  29     2.545702260674   103.38937417   302.60354351
 Q    191 149  41     1.586789210954    66.49294738    75.18804085
 Q    192 191 149     0.852467008159    23.98329583    31.55963544
 Q    138 137 125     2.281490740722    79.90976465   245.56709434
 Q    194 138 137     1.554187890829   109.08511376   288.35475932
 Q    195 194 138     0.845103543952    23.51227959    38.06612685
 Q    182 154 153     3.308201928541    83.45682378   207.99618018
 Q    197 182 154     1.477294825010   101.60591323   157.51684987
 Q    197 182 154     0.810000000000    74.77503966   151.92342173
 Q    140  72  71     3.533072317403   119.42257065     7.31331403
 Q    200 140  72     1.644810019425    80.12021677    71.41785613
 Q    201 200 140     0.877382470762    21.65235461   193.67719501
 Q     75  74  19     3.593591518245    85.88511183   152.36341876
 Q    203  75  74     1.568024234507   104.04096944   102.99095006
 Q    204 203  75     0.848587060943    24.17600277   339.03184677
 Q    110  37  35     2.412799204244    69.24866051    37.85112856
 Q    206 110  37     1.604742970073    54.97910628   180.56000356
 Q    207 206 110     0.863481325797    22.52031281    37.09574014
 Q    153 152 111     2.357753167743   146.74034211   337.62493204
 Q    209 153 152     1.605303709583    60.57613133   128.20161662
 Q    210 209 153     0.844156383616    22.06224400   304.48492879
 Q     57  56  40     2.259070605360   105.32159579   163.47772592
 Q    212  57  56     1.563233827679   163.40149865   333.29528253
 Q    213 212  57     0.850940655980    23.81034420    71.35759086
 Q    155 144 143     5.073095701837    63.62843105    69.19967250
 Q    215 155 144     1.537985695642    10.66385279   100.03701070
 Q    215 155 144     0.834505841801    25.77899395    27.40564092
 Q    215 155 144     2.419214748632   101.02291824    70.33640533
 Q    218 215 155     1.605241414866   127.93123698   174.61196054
 Q    219 218 215     0.868677155219    22.80844591   337.18335766
 Q    131  42  41     3.392904360574    87.75341059   305.31880713
 Q    221 131  42     1.464274564417   101.75563708   291.24748903
 Q    222 221 131     0.825166649835    28.09475451   295.17058059
 Q     62  16  15     2.075427666771    91.15401551   215.44991048
 Q    224  62  16     1.541492782987   135.93680198    37.17430408
 Q    224  62  16     0.814186710773   161.31245039    27.75415124
 Q    134 101  24     2.385749358168    70.06849947    33.06917695
 Q    227 134 101     1.520361799047    67.67548458    92.64933283
 Q    228 227 134     0.835344240418    24.96089877   314.07985299
 Q    219 218 215     2.096687864228   114.94362273   103.58915673
 Q    230 219 218     1.441769745833    69.51934953   125.45433911
 Q    230 219 218     0.811541742611    62.78768941   155.07531637
 Q     85  83  45     2.557225058535   135.61337105   156.83176026
 Q    233  85  83     1.571814238388    59.43780398   206.75184305
 Q    233  85  83     0.844985206971    36.72176698   196.97348530
 Q    189 188  57     2.634653677431   129.60271816   257.90369533
 Q    236 189 188     1.615982673174    59.37766590   104.68019923
 Q    236 189 188     0.854341851954    52.20610002   129.36633982
 Q    221 131  42     4.011246688998    92.26593710   173.37628470
 Q    239 221 131     1.551708735556   112.79692408    39.04129581
 Q    240 239 221     0.844097150807    23.75743871   155.50714236
 Q    141 140  72     2.252753870266   166.08387233   353.33053225
 Q    242 141 142     1.569267344973    86.05363274   221.23503848
 Q    243 242 141     0.821583836258    22.23652237   345.66906591
 Q     91  89  16     2.417498707342   148.34269267   213.85275378
 Q    245  91  89     1.595807005875    81.20297788   202.77278537
 Q    246 245  91     0.870287308881    24.34672728   330.21868503
 Q     68  27  26     1.740574617763    80.26244059   224.30606690
 Q    248  68  27     1.603121954188   151.40502919   162.78300533
 Q    248  68  27     0.868216562846   169.64863137   213.24141536
 Q    226 224  62     1.981161275616   110.95967079   166.65037689
 Q    251 226 224     1.593078780224   148.41474311   293.81276066
 Q    252 251 226     0.863597128295    24.28874529   135.66709321
 Q    171 170  60     2.636228366436   123.63058349   301.52638104
 Q    254 171 170     1.505323885415    97.87329907   336.15754028
 Q    254 171 170     0.797182538695   117.30683080   351.04397079
 Q    215 155 144     3.897011675630   112.72881364   340.14127545
 Q    257 215 155     1.548967397978   106.90715805    11.40344782
 Q    257 215 155     0.832105762509   114.37314239    37.41439065
 Q    168 167 123     3.800447342090    95.68860388   129.45941039
 Q    260 168 167     1.594020075156   120.81376207    53.25759005
 Q    261 260 168     0.847466813510    21.31193214    64.70880189
 Q    183 182 154     2.344141633946   163.34576897   188.94168677
 Q    263 183 182     1.554445238662    83.00431480   130.73403871
 Q    263 183 182     0.824196578493    60.07930207   139.00945824
 Q    161  55  53     2.381722066069    80.93848983   305.49278147
 Q    266 161  55     1.568374955169    78.07432209    56.63112604
 Q    267 266 161     0.846699474430    22.25733023   330.58088224
 Q    167 123 122     2.326478024826   110.02457604   311.09489893
 Q    269 167 123     1.546738504079   138.16273699   297.60890649
 Q    269 167 123     0.832406150866   118.16207776   279.80424793
 Q    243 242 141     2.593877406509    99.89235298   112.24429573
 Q    272 243 242     1.639054605558    91.73604941   118.87671582
 Q    273 272 243     0.871378218686    21.87520480     2.15446351
 Q    207 206 110     2.710313634988   118.69003855    97.17312136
 Q    275 207 206     1.414673107117    52.94167139     3.41139410
 Q    275 207 206     0.796492310070    75.29995698    22.34716579
 Q    157 155 144     2.307596151843    95.13671555   271.61160148
 Q    278 157 155     1.537725593206   157.82543368    56.70314885
 Q    279 278 157     0.823164625090    25.90636366   207.72442675
 Q    255 254 171     2.919503382427   125.84870485   220.90686887
 Q    281 255 254     1.624592256537    98.41499324    83.85246206
 Q    281 255 254     0.858428797280   107.28619192    65.08804745
 Q    143  52  50     2.800874863324    78.00703062    71.32493659
 Q    284 143  52     1.462805523643   119.50601080   312.62806488
 Q    285 284 143     0.810246875958    27.56432121   235.66139943
 Q    151 150 149     1.941571528427   111.55623144   232.47295383
 Q    287 151 150     1.540422020097   157.56138111   197.53258333
 Q    287 151 150     0.848704895709   175.39418147    55.98669240
 Q    285 284 143     3.640370860228    95.76387526   305.91106614
 Q    290 285 284     1.557369577204    31.89928256   340.34617700
 Q    290 285 284     0.843504593941    44.45356495    14.87511405
 Q    255 254 171     2.072800038595   132.23157799     9.68007244
 Q    293 255 254     1.587009766826    78.59830272   193.16029625
 Q    293 255 254     0.851880273278    65.60536196   211.81808789
 Q    107 100  98     2.377666923688   148.62270214   218.18269288
 Q    296 107 100     1.520263135118    72.41945863   226.00039637
 Q    297 296 107     0.825408989532    24.89935747   289.58830229
 Q     58  56  40     2.696479185901   155.69513494   290.88787014
 Q    299  58  56     1.412161463856    67.83520146   255.74834350
 Q    300 299  58     0.804487414445    28.81489706   342.77763349
 Q    195 194 138     3.584940724754   135.75885626   137.48744591
 Q    302 195 194     1.519045753096    23.15522877   145.16200020
 Q    302 195 194     0.840297566342    25.11124344   212.28691769
 Q     94  92  89     2.453283513987   160.32323931   139.66494415
 Q    305  94  92     1.543955957921    66.55386784   104.35146243
 Q    306 305  94     0.849117188614    25.24388090    43.00949645
 Q     46  44  24     2.199136194054   103.06863340    92.99854346
 Q    308  46  44     1.539155612666   104.25204650   218.66164780
 Q    309 308  46     0.834805366538    23.43575396   284.97971790
 Q    206 110  37     2.313266089320   124.77740969   295.61019235
 Q    311 206 110     1.517300233968    81.58910299   240.13540350
 Q    312 311 206     0.811110350076    26.66581969   130.76697143
 Q    105 104 106     2.816309642067    74.96332124   164.37247579
 Q    314 105 104     1.646511463671   100.24322536   108.68261021
 Q    315 314 105     0.871837140755    20.41817352    69.55834450
 Q    296 107 100     2.564332271762    82.95694806    97.16335972
 Q    317 296 107     1.577276133085   108.69445816    16.75993608
 Q    317 296 107     0.838152730712   127.05067689     0.96611312
 Q    267 266 161     3.473686802232   125.06975220    79.48464853
 Q    320 267 266     1.553093686807    80.64453326   306.44977211
 Q    320 267 266     0.846876614390    56.43643467   314.40846337
 Q    118 116  99     2.253752426510   113.43239765   299.13792103
 Q    323 118 116     1.545509624687   159.27976787   179.55440761
 Q    324 323 118     0.840773453434    23.69269950   159.81318194
 Q    227 134 101     2.502179050348   135.44935706   229.75061504
 Q    326 227 134     1.613257573979    74.43002677    62.40121978
 Q    327 326 227     0.870459648691    22.33754476    45.98809883
 Q     38  28  26     1.988290723209   161.54925828   201.98106847
 Q    329  38  28     1.446478482384   143.80898046   158.73232228
 Q    330 329  38     0.797872170213    28.06487717   195.16266840
 Q    253 252 251     3.387698333677   113.22942786   103.56547622
 Q    332 253 252     1.626591528319   134.05717424   230.32615525
 Q    333 332 253     0.852115015711    22.40657488   266.77416875
 Q    132 131  42     2.259645989973   168.76140265    51.95589622
 Q    335 132 133     1.512811951301    68.64503235   157.84101620
 Q    335 132 133     0.817496177361    55.45840306   181.16139192
 Q    170  60  59     2.919195094542    67.16780486   188.31656227
 Q    338 170  60     1.539155612666   138.74056152   287.11024820
 Q    339 338 170     0.820365772080    24.55261498   266.73525360
 Q    188  57  56     2.238838984831   122.54200641   117.52379262
 Q    341 188  57     1.577878322305    82.14811745   318.62036336
 Q    341 188  57     0.846699474430    66.52894205   299.60360118
 Q     73  71  19     2.348893356455   156.83304005   168.40585130
 Q    344  73  71     1.536033853794    78.77561244   316.97800162
 Q    345 344  73     0.837257427557    23.66596554   101.47830626
 Q    344  73  71     3.206820855614   105.98391404   241.06769144
 Q    347 344  73     1.577371230877   140.51879306     0.32029789
 Q    348 347 344     0.855160803592    24.74998182     0.20475685
 Q    308  46  44     2.176671771306   160.94103898   339.61569039
 Q    350 308  46     1.527285173109   113.76336026    14.98517466
 Q    350 308  46     0.835344240418    88.21618095    18.48261586
 Q    342 341 188     2.454241226938   143.75120318   144.55331612
 Q    353 342 341     1.565535052306    61.74304452   196.08073707
 Q    353 342 341     0.850235261560    41.32286250   212.30401067
 Q    262 261 260     1.964535568525   106.83225297   127.71349036
 Q    356 262 261     1.572068700789   159.52097617   343.74262351
 Q    357 356 262     0.849705831450    24.65701118   217.38398847
 Q     68  27  26     3.342902930089   144.75490921   169.27535424
 Q    359  68  27     1.437497826085   107.27490200   148.02040812
 Q    360 359  68     0.808084154033    27.64586188   105.23899221
 Q    131  42  41     2.373710176075   159.16755285   248.37628908
 Q    362 131  42     1.619660458244    65.11340939    90.57174901
 Q    363 362 131     0.862844134244    21.99484516    78.09260297
 Q    100  98  25     2.455483659078   136.15128806   276.93436012
 Q    365 100  98     1.581644713581    61.01107233    70.22972836
 Q    365 100  98     0.852877482409    54.55118692    97.72673214
 Q     76  74  19     2.142218476253   138.48721184   203.52718620
 Q    368  76  74     1.570159227594    92.36498272   201.25754845
 Q    369 368  76     0.850058821494    23.96138854    30.02983723
 Q    118 116  99     2.152765663048   115.64713775    28.70527952
 Q    371 118 116     1.563937338898   130.67578896    34.15420849
 Q    371 118 116     0.854341851954   149.28545573     9.02774525
 Q    282 281 255     2.607163209314   127.27261577    76.67970105
 Q    374 282 281     1.549354704385    60.74100462   294.48568577
 Q    375 374 282     0.839106667832    25.27669338   322.01038336
 Q     57  56  40     2.040808663251   163.86475542   301.60450026
 Q    377  57  56     1.498065419132    98.64797262   245.21396922
 Q    378 377  57     0.813080561814    24.70072639   330.76908306
 Q    191 149  41     2.638124333689    68.12060293   319.40016658
 Q    380 191 149     1.447860490517   105.57701673   345.32037027
 Q    381 380 191     0.795172937165    28.06746128   265.51366391
 Q    103 102 101     1.975651791182    91.22444748   145.38611544
 Q    383 103 102     1.585528303122   148.30261708   275.00146655
 Q    384 383 103     0.830060238778    24.81156145   135.58994249
 Q    161  55  53     2.057644284127    20.62759969   250.17037492
 Q    386 161  55     1.472005434773   139.23954005   181.59892989
 Q    387 386 161     0.807774721070    26.49142519   133.21727149
 Q    185 151 150     2.225511177235   112.39831104   274.26410635
 Q    389 185 151     1.528823076749    69.94073885   158.33568756
 Q    389 185 151     0.821888070238    61.12439910   131.83762235
 Q    234 233  85     3.466987164672   101.72275061   169.83031581
 Q    392 234 233     1.728207163508   106.34720180   246.09895182
 Q    393 392 234     0.904488805901    19.54216833   304.21893312
 Q    330 329  38     4.182188422345   125.74898998   216.68350926
 Q    395 330 329     1.533297101021    59.95530293   246.89836182
 Q    396 395 330     0.821401241781    22.01744359   184.06888824
 Q    327 326 227     2.427447218788   134.96692078   234.37877079
 Q    398 327 326     1.504825571287    70.00601108   253.97386271
 Q    399 398 327     0.830662386292    26.07250849   346.29303895
 Q    170  60  59     2.581491816760    57.38069256   313.36819551
 Q    401 170  60     1.577181029559    76.74544286   216.24611971
 Q    402 401 170     0.851234397801    23.08988561   184.14623963
 Q    173 163 162     2.546625217813   115.90426209   109.02471040
 Q    404 173 163     1.555152725619   150.33738050    99.28359988
 Q    404 173 163     0.855219270129   128.20516078    80.93417121
 Q    365 100  98     2.366305136706   122.46331448   338.91444489
 Q    407 365 100     1.400107138758    75.85570696    38.25838888
 Q    407 365 100     0.798811617342    93.30275177    61.36619550
 Q    213 212  57     2.270946939054   144.68029610   308.87126664
 Q    410 213 212     1.567322557740    95.14522071   144.61040280
 Q    410 213 212     0.836540495135    81.01785279   162.01814163
 Q    138 137 125     2.194766502387   106.29200998    52.04164919
 Q    413 138 137     1.604088526235   100.90117055   221.63100918
 Q    413 138 137     0.862728230673   122.18590069   211.03952771
 Q    311 206 110     2.027535449752    64.38348809   140.97538389
 Q    416 311 206     1.561665777303   152.99110836   359.61213509
 Q    417 416 311     0.851645466142    23.93661346   349.97299966
 Q    393 392 234     2.158355855738   152.95837941   123.75504886
 Q    419 393 392     1.566843961599    76.11579200   145.82409216
 Q    420 419 393     0.856562899033    24.68049921    86.27362298
 Q    244 243 242     2.066059050463   115.70709552   255.06697233
 Q    422 244 243     1.500599880048   147.20572684    84.63559439
 Q    422 244 243     0.824742384021   170.56180850   134.24797801
 Q    151 150 149     1.864832432150   116.40204491   113.71059598
 Q    425 151 150     1.619629587282   146.34164980    75.11913489
 Q    425 151 150     0.883289307079   171.33829574    75.31056717
 Q    239 221 131     2.180573319107    72.90080229   295.19078630
 Q    428 239 221     1.545994825347    65.16326120   245.09694916
 Q    428 239 221     0.842674314311    63.53115617   273.47056285
 Q    421 420 419     1.856394354656   132.35509013   199.67389019
 Q    431 421 420     1.597185023721   147.16133707    36.07267819
 Q    432 431 421     0.867928568489    23.60010029   145.65822427
 Q    113 105 104     2.396038397021   127.98113208    36.16967447
 Q    434 113 105     1.579936707593    82.77803322   192.76991919
 Q    434 113 105     0.847407812095    69.68271863   211.06083282
 Q    109 107 100     2.048096677406    85.34016363   252.96774657
 Q    437 109 107     1.514232478849   151.28505437   101.28194924
 Q    437 109 107     0.844037913840   144.36676751    52.25617973
 Q    204 203  75     2.451489343236   163.04949996   283.50557636
 Q    440 204 203     1.571846048441    69.04653266   267.59089611
 Q    441 440 204     0.855336191214    23.45160962    91.57999732
 Q    260 168 167     2.094039159137    37.63853536   276.19761259
 Q    443 260 168     1.620555460328    73.13881390   247.22975818
 Q    444 443 260     0.863597128295    21.05161945   290.54065183
 Q    105 104 106     2.208461002599    84.87990955   275.12821797
 Q    446 105 104     1.508840614512    71.18108697   273.24060604
 Q    447 446 105     0.826680107418    24.27982186   217.74804854
 Q    280 279 278     2.175224126383   123.75053754   225.76823936
 Q    449 280 279     1.538895707967   118.01687959    55.25095747
 Q    449 280 279     0.838152730712   143.10203548    50.18437957
 Q    424 422 423     1.983456578804   129.72174522   175.98391482
 Q    452 424 422     1.605615146914   144.33650889   229.19541083
 Q    453 452 424     0.860871651293    22.71701883   175.66746504
 Q    258 257 215     4.346964458102   105.08539960   306.76665307
 Q    455 258 257     1.574229970494    68.84257011   110.81810843
 Q    455 258 257     0.845576726264    47.96890688    99.02369413
 Q    402 401 170     3.184634986933   112.47997889   105.39905449
 Q    458 402 401     1.466731059193    90.47225670     2.25622364
 Q    458 402 401     0.806783738061    78.22993557   338.13793863
 Q    193 192 191     1.876432785900   126.88968003   137.35624798
 Q    461 193 192     1.664962462039   160.16265357   224.13564062
 Q    462 461 193     0.872410453858    21.90112136   183.86013306
 Q    267 266 161     2.309307255434   124.94375664   143.70129513
 Q    464 267 266     1.484587484792    69.40433623   143.11042160
 Q    464 267 266     0.817129120764    50.65255014   121.08171309
 Q    144 143  52     2.757915879790   136.07975907   284.96927853
 Q    467 144 143     1.499899996666    91.06796947   295.39940951
 Q    468 467 144     0.805853584716    24.47369543   337.78043238
 Q    350 308  46     2.381050188467   133.46374130   218.69110724
 Q    470 350 308     1.548579994705    76.08367247   269.82715460
 Q    471 470 350     0.837018518314    23.57573388    38.19019406
 Q    349 348 347     1.973144698191   144.84630679   218.42416825
 Q    473 349 348     1.509171958393   118.98959078    60.66839376
 Q    473 349 348     0.837197706638   142.48575417    78.15927999
 Q    463 462 461     2.188538325001    92.08606758   149.20536759
 Q    476 463 462     1.488992948271   129.65741088   297.53873163
 Q    477 476 463     0.817496177361    26.14495561   135.04133636
 Q    348 347 344     2.734830890567   173.08896710   153.81477735
 Q    479 348 349     1.543502510526    53.31872519   107.61906688
 Q    480 479 348     0.845990543682    26.20295012    42.99327221
 Q     50   2   1     1.881409046433   126.84085574   116.98287406
 Q    482  50   2     1.616199245143   140.08697281     2.18004661
 Q    482  50   2     0.871837140755   160.68943637   344.35927666
 Q    392 234 233     2.339914528354    79.95347268    68.52715906
 Q    485 392 234     1.585370619130    63.03704757   294.35814373
 Q    485 392 234     0.848645980371    50.98806878   273.20593236
 Q    406 404 173     1.952306328423   116.86892776   318.10122861
 Q    488 406 404     1.559294712362   151.05690070    63.17150311
 Q    489 488 406     0.826740588093    25.24606919   184.65961904
 Q    161  55  53     2.024203547077    73.02451726    60.55664757
 Q    491 161  55     1.495626958837   117.20547569   270.71518774
 Q    491 161  55     0.810000000000   131.19115547   298.32748252
 Q     33  32  17     2.327187143313   115.51934395   199.94354174
 Q    494  33  32     1.562625994920    86.55531605   179.68424222
 Q    495 494  33     0.854458893101    23.90122720    50.14852724
 Q    352 350 308     1.806792738529   100.23576096    75.81808534
 Q    497 352 350     1.557016377563   116.74727263   106.88489026
 Q    498 497 352     0.843208159353    24.38166285   222.55490892
 Q    403 402 401     2.222543587874   118.21301027   158.60432789
 Q    500 403 402     1.482497892073   134.64555383   176.34781855
 Q    501 500 403     0.817679643870    26.47317706   123.34954813
 Q    367 365 100     2.242743855192    91.89943799    74.66558837
 Q    503 367 365     1.590911688310   117.74063643   295.13648903
 Q    503 367 365     0.858487041253   139.65327326   289.63480868
 Q    417 416 311     1.905177157117    97.87799458    52.93144953
 Q    506 417 416     1.519045753096   125.17275592   187.38057492
 Q    506 417 416     0.814493707772   138.87497706   160.27801478
 Q    391 389 185     2.309675301855   147.46600710   287.84923213
 Q    509 391 389     1.561857868053   151.25031216   327.10787173
 Q    509 391 389     0.836958780347   170.88640174   282.33434554
 Q    428 239 221     2.238302928560   104.67891266    94.29392536
 Q    512 428 239     1.504327092091    76.73513577   157.46920888
 Q    513 512 428     0.824803006784    25.01340271   314.02988879
 Q    401 170  60     2.461828588671    75.91877433    27.97114219
 Q    515 401 170     1.570636813525    56.63212182   115.03378564
 Q    516 515 401     0.859360227146    24.28555631   299.21955551
 Q    373 371 118     2.276510487566    80.61061914   138.53342291
 Q    518 373 371     1.490905764963   116.73370015   280.80073853
 Q    519 518 373     0.832826512546    27.19575332   205.44869105
 Q    474 473 349     2.253308678366   126.12838599   230.68879485
 Q    521 474 473     1.486236858647    98.44626763   107.77135740
 Q    521 474 473     0.826619622317    82.55342041   129.47110138
 Q    233  85  83     2.891798748184   123.53379841    32.78306040
 Q    524 233  85     1.529378958924    48.75447702   194.05443024
 Q    525 524 233     0.846522297403    25.85087109   349.65494713
 Q    451 449 280     2.052461936310   117.22491052   146.22345362
 Q    527 451 449     1.517695621658   148.30044678   287.79322256
 Q    527 451 449     0.855569985448   174.72929543   251.76875326
 Q    178 176  72     1.878643127366    84.55554971   282.99516501
 Q    530 178 176     1.593800489396   175.89476472   104.08034641
 Q    531 530 178     0.830240928888    22.21689821   185.48765317
 Q    203  75  74     2.102498513674    52.48670915   279.36815576
 Q    533 203  75     1.567992346920    71.95680953   128.57768726
 Q    534 533 203     0.840832920383    22.05994016    66.21844894
 Q     65  54  53     1.900342074470   144.03939619   138.70396567
 Q    536  65  54     1.527023248022   142.52253099   133.33260309
 Q    537 536  65     0.833486652563    26.07622330   193.14004685
 Q    359  68  27     2.220112609757    59.89573980    15.98634688
 Q    539 359  68     1.630828010552    63.29316544   292.18545551
 Q    539 359  68     0.875499857224    67.05338269   266.65165086
 Q    214 213 212     1.962167169229   113.43316968   122.53706080
 Q    542 214 213     1.569267344973   156.05234076    18.16708546
 Q    543 542 214     0.833966426183    24.12582083   185.17701391
 Q    510 509 391     2.149837203139   158.14886398   280.64252034
 Q    545 510 509     1.482194319244    72.28479037    55.04079926
 Q    545 510 509     0.822739326883    65.25024116    82.71486736
 Q    510 509 391     2.114213801866    87.65344723    96.31398189
 Q    548 510 509     1.648423489277   127.61392618   348.86258352
 Q    549 548 510     0.892188320928    23.35538262   216.69935840
 Q    256 254 171     2.146951326882    93.47030767   171.00162828
 Q    551 256 254     1.488421983175   159.43348869    68.65412326
 Q    551 256 254     0.820975030071   160.20093452   150.04937748
 Q    454 453 452     1.957064127718   120.42144825   197.26244962
 Q    554 454 453     1.601062147451   131.01494861   317.31277700
 Q    555 554 454     0.832946576918    24.91358888   194.84923104
 Q    418 417 416     2.218490477780   103.44499076   232.35144051
 Q    557 418 417     1.499066376115   141.95358894   306.75921326
 Q    557 418 417     0.804798111330   167.45338741   291.19612578
 Q    353 342 341     2.341367122004   176.31513003   275.31682402
 Q    560 353 355     1.534959282848    71.28404434   286.44754200
 Q    561 560 353     0.839225833730    24.78711403    99.57514221
 Q    442 441 440     3.203404439030   117.26014010   206.29655993
 Q    563 442 441     1.522793485670    59.20011332    47.26335998
 Q    564 563 442     0.849529281426    26.90789896   218.57008484
 Q    292 290 285     2.050999756216   112.39060393   193.75073175
 Q    566 292 290     1.587860195357   139.05196128    78.30975199
 Q    567 566 292     0.854985379992    23.31922839   161.24981225
 Q    518 373 371     1.923954261411   106.73536365    21.43561886
 Q    569 518 373     1.633829856503   131.45890610   358.90020125
 Q    570 569 518     0.877154490384    23.13214747    69.11852933
 Q    157 155 144     1.877524966545    93.76433054    16.14412217
 Q    572 157 155     1.495192295325   132.58981334   272.09352627
 Q    572 157 155     0.823286098510   154.12694539   298.35673958
 Q    338 170  60     1.872191229549    62.40174915    23.56329345
 Q    575 338 170     1.516509149329    80.65960627    83.29261899
 Q    575 338 170     0.834625664595    64.52874008    61.77478913
 Q    190 189 188     2.139766342384    88.34720962   153.53728596
 Q    578 190 189     1.462805523643   136.95486175   152.82808057
 Q    579 578 190     0.811480129147    26.81422829   193.24437653
 Q    361 360 359     1.991230775174    86.11221254   221.71923956
 Q    581 361 360     1.655234122413   127.13171348   298.82496156
 Q    582 581 361     0.862902080192    21.46933616   219.18071383
 Q    211 210 209     2.115892246784   106.53037043   203.03653808
 Q    584 211 210     1.475838744579   112.22993931    37.61958234
 Q    585 584 211     0.817496177361    28.21868996   179.22833967
 Q    140  72  71     2.234144131429    46.87421247    43.99133097
 Q    587 140  72     1.562721984231    83.12213864   256.66424172
 Q    588 587 140     0.850999412456    24.85448703     6.55245650
 Q    427 425 426     1.765700993940    90.57310519   242.89728392
 Q    590 427 425     1.529542415234   138.54434290   134.80487048
 Q    591 590 427     0.839344982710    27.75568334   166.95373457
 Q    264 263 183     2.319482700949    85.90294211   293.50785057
 Q    593 264 263     1.500033332963   148.74060396   220.08907716
 Q    594 593 264     0.815414005276    24.83865402   107.85522040
 Q     59  30  29     1.852835664596    83.61542160   324.99336456
 Q    596  59  30     1.580822570689   121.22736906   330.93919378
 Q    596  59  30     0.866140866141   144.12019854   319.11223595
 Q    433 432 431     1.991632496220   109.04994795   190.93441620
 Q    599 433 432     1.527023248022   147.46213868   228.16551536
 Q    599 433 432     0.851997652579   172.46147978   261.07422779
 Q    498 497 352     2.110023696549    91.91524943   287.46604492
 Q    602 498 497     1.574833324514   142.60600034   208.28373810
 Q    602 498 497     0.843919427434   162.73975411   230.07808356
 Q    493 491 161     2.068574388317   100.56108014   168.30599642
 Q    605 493 491     1.611086589852   147.70759626   210.35417240
 Q    605 493 491     0.854400374532   168.84497768   178.14150602
 Q    598 596  59     2.151023012429   109.40176946   152.61956708
 Q    608 598 596     1.489462990477   145.11065025   254.95453828
 Q    609 608 598     0.826075057123    28.56860938   165.54716107
 Q     74  19  17     2.121532464988   154.40027268    37.48380201
 Q    611  74  19     1.537367880502   151.19122343   191.48339173
 Q    612 611  74     0.838868285251    25.67675726   230.84544578
 Q    385 384 383     2.173890521622    79.86265818   262.90991936
 Q    614 385 384     1.462326912834    99.11141237    48.58981914
 Q    615 614 385     0.811480129147    27.22378443   180.98063484
 Q     32  17  13     1.832975722698   111.57089125    85.62659188
 Q    617  32  17     1.510033112220   162.10846036   307.26349305
 Q    617  32  17     0.811110350076   161.95278554   209.85680714
 Q    544 543 542     2.184078753159    98.60092563   145.48876310
 Q    620 544 543     1.515618685554   141.62212964   336.15651031
 Q    621 620 544     0.829035584279    24.63905791   125.65960320
 Q    448 447 446     2.129929576301   101.94063288   177.67051398
 Q    623 448 447     1.509205088780   148.04540068    89.74130178
 Q    624 623 448     0.826922003577    26.56921563   199.18483750
 Q     50   2   1     2.031624965391   117.14399881    10.83416393
 Q    626  50   2     1.494590244850   151.24473575   209.60156822
 Q    627 626  50     0.836062198643    27.11847181   191.95126457
 Q    584 211 210     2.159004400181   128.56599047   164.97526437
 Q    629 584 211     1.594396437527   102.60483648    34.21201886
 Q    629 584 211     0.843978672716   103.27783683    12.43115729
 Q    547 545 510     2.201295073360   103.18815795   124.96091315
 Q    632 547 545     1.579271984175   154.69259540   235.35758721
 Q    632 547 545     0.845281018360   171.78071279   171.60903416

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.036437483288     0.00000000     0.00000000
 H      1   2   0     2.098617233644   105.01764905     0.00000000
 C      1   2   3     2.845779487642   110.52152091   235.93211252
 H      4   1   2     2.004000883965   108.43072568   109.23079500
 H      4   1   2     2.104140255531   105.45737707   223.60542734
 C      4   1   2     2.843896569445   115.46451386   339.85927320
 H      7   4   1     2.126760624336   109.59454377    70.10426093
 H      7   4   1     2.046321249529   109.03136127   304.64970663
 C      7   4   1     2.787714359650   110.97795104   184.55711535
 H     10   7   4     2.021300400170   114.96185188    76.82383222
 H     10   7   4     2.120791407167   110.36726427   320.65080388
 O     10   7   4     2.942941319145   107.30308267   195.52774224
 H     13  10   7     1.867294227084   109.29161871   244.29406345
 O      1   2   3     2.785022958358   105.66385581   115.60143508
 H     15   1   2     1.813644905618   110.01010458   183.53061485
 O     13  10   7     5.441295688016   144.98102750    40.53309686
 H     17  13  10     1.832254915681    14.42712128   316.84259133
 H     17  13  10     1.842458753156   101.37500192   140.87252870
 O     12  10   7     4.376990834752   153.84256160   299.78210287
 H     20  12  10     1.932146786847    91.40338243   149.42242749
 H     20  12  10     1.823267473333    87.05539236    38.36601765
 O     21  20  12     3.338510227387   161.22432037   319.53286738
 H     23  21  20     1.850195334545    80.33485553    82.27857145
 H     23  21  20     1.830597516051    96.52243058   193.72935698
 O     22  20  12     4.025338457984   170.65004643   148.05635956
 H     26  22  20     1.862027624329    67.02679841    55.24030826
 H     26  22  20     1.856938402317   118.29558953   137.35132592
 O     23  21  20     5.408084533355   124.27214127   310.45280435
 H     29  23  21     1.808222051336   109.26271876   345.83412798
 H     29  23  21     1.752154234420    16.96663629   257.04182864
 O     17  13  10     5.235394086012    95.84004882    34.94984862
 H     32  17  13     1.841683307518   116.81480552   186.36583009
 H     32  17  13     1.852124430402     4.26655214   203.83044007
 O     14  13  10     4.937757116345    95.71256014   246.44452399
 H     35  14  13     1.781762234876    41.23171760   325.18616906
 H     35  14  13     1.749196493564    91.17507117   216.76459190
 O     28  26  22     3.999707034936   170.92558039   100.95860521
 H     38  28  26     1.790858272412    77.69123838   245.17939254
 H     38  28  26     1.783665239014   110.83009138   353.67304547
 O     29  23  21     5.301380722446   152.25109721   235.53446834
 H     41  29  23     1.836343254529   113.65735419   251.28636460
 H     41  29  23     1.764340454541    12.30073420   307.52083944
 O     24  23  21     3.496657242548   162.42697023    27.58059611
 H     44  24  23     1.932793561487   151.27996687   265.30896631
 H     44  24  23     1.811576277021   103.20147371    59.10805962
 O     11  10   7     5.993918179525   161.54442015   284.11052142
 H     47  11  10     1.812660138805    66.64553133   330.60118235
 H     47  11  10     1.822973658574    46.88930847   178.69917860
 O      2   1   3     6.175502415105   122.97816645   323.46272762
 H     50   2   1     1.873594608923    40.99429019   157.23653377
 H     50   2   1     1.843137000465   118.99863218   240.76446911
 O      9   7   4     6.119474786878   163.27549540   223.23491570
 H     53   9   7     1.761200425409    63.92652001   172.29488949
 H     53   9   7     1.802782884931   144.46980915   250.46768897
 O     40  38  28     3.725637127941   161.45081150    33.92681846
 H     56  40  38     1.906095850111   101.24833384   134.32049247
 H     56  40  38     1.869205676276   101.73425912   242.25209344
 O     30  29  23     4.306129850795   160.08242894   341.93934984
 H     59  30  29     1.819346041815   107.88652923   178.65657689
 H     59  30  29     1.808024550156   103.97467920    65.67564273
 O     16  15   1     5.624086583776    94.10765380   185.43575163
 H     62  16  15     1.833326552305    37.13537076   351.58999962
 H     62  16  15     1.817873324128   104.62959976    96.98113799
 O     54  53   9     3.793269255581   173.81525023    53.32387248
 H     65  54  53     1.809899941213   101.01719051    42.41430798
 H     65  54  53     1.838966672776   116.61804996   283.15922574
 O     27  26  22     4.397056090745   162.54137220   331.38333680
 H     68  27  26     1.770603807087    85.07682464    92.55076823
 H     68  27  26     1.767676936992   101.39437111   346.60693770
 O     19  17  13     3.640163907582   167.07153445   148.01403960
 H     71  19  17     1.817775100526   143.39069468   219.07767281
 H     71  19  17     1.829621873752   112.59600030    60.77174923
 O     19  17  13     5.100055404572    82.94028474   151.44682700
 H     74  19  17     1.811576277021    35.00496513   312.79413945
 H     74  19  17     1.833521328034    87.79388901   176.45344446
 O     14  13  10     3.826823733777   169.83168019   316.89205730
 H     77  14  13     1.790060473832    81.60078032    84.37460618
 H     77  14  13     1.869683233238    92.43143779   343.83793869
 O     20  12  10     4.904376349015    77.70165611   258.91710164
 H     80  20  12     1.754292933750   115.35717631    14.02568367
 H     80  20  12     1.821993933852    12.43099570    53.32708811
 O     45  44  24     3.156408379208   163.53368390   218.95963195
 H     83  45  44     1.807629483058   106.28389207   249.56877099
 H     83  45  44     1.905252589930   110.53424692     9.49245475
 O     78  77  14     3.413454325050   159.83751310   256.61377617
 H     86  78  77     1.848167616793   110.22063001   166.46005669
 H     86  78  77     1.848843769810    97.02048453   268.61407626
 O     16  15   1     4.275502767877   172.47322299    23.29299155
 H     89  16  15     1.883195293559   107.80146971   342.84778474
 H     89  16  15     1.805257264867    74.87380155   234.70600079
 O     89  16  15     5.397872952905    71.54146520    86.38247673
 H     92  89  16     1.850967214150     2.58405357   175.32964987
 H     92  89  16     1.848554020229   111.36613765   282.64862275
 O     78  77  14     5.286304093129    84.64068593    81.42251482
 H     95  78  77     1.834105531117    40.82853027     8.94813138
 H     95  78  77     1.782463578038    68.08055023   187.99966372
 O     25  23  21     4.811978976125   144.17369297   314.24729515
 H     98  25  23     1.791157355266   105.67749115   338.29799534
 H     98  25  23     1.804861592037   143.28633417   190.95179219
 Q     24  23  21     6.295709897042   106.17021744   157.86684590
 Q    101  24  23     2.901637403831   107.39823595   328.49187966
 Q    102 101  24     1.566650209562    25.70436930    21.18758311
 Q     88  86  78    12.922756450418   162.94901686   328.71076136
 Q    104  88  86     2.862046222317    12.32498451    86.65122137
 Q    105 104  88     1.582074385493    25.57784435    42.38097810
 Q    100  98  25     8.549126042394    91.70553193   324.34419130
 Q    107 100  98     2.993710320358    73.43179199   138.63487996
 Q    107 100  98     1.579815568828    54.09075003   128.56007030
 Q     37  35  14     8.888866783427   134.03413826   205.78307749
 Q    110  37  35     3.119422164496    89.78748318   157.15722913
 Q    110  37  35     1.678881024660    94.69424916   180.34531276
 Q    105 104 106     4.769790050346   156.82500936   206.69975234
 Q    113 105 104     2.846971358395    69.40845549   168.23894808
 Q    113 105 104     1.521669627750    45.49880173   186.00384085
 Q     99  98  25     6.872500342746   111.18311544   127.10242718
 Q    116  99  98     2.851671247178   109.68459852   167.15225895
 Q    116  99  98     1.579476467711    84.06888568   162.98520577
 Q     89  16  15     4.314911455287   171.79489150   146.58847461
 Q    119  89  91     2.833833209616   120.90731932   188.74853087
 Q    119  89  91     1.572679090878   128.74919886   158.14304886
 Q     85  83  45     9.322863859934   141.69510960   260.50912960
 Q    122  85  83     2.885098799873    40.73374665   124.49373240
 Q    123 122  85     1.590179558488    24.93168256   162.22054078
 Q     64  62  16     5.756876284157   151.30642381   165.94671553
 Q    125  64  62     3.067823567573    63.27606973   189.12502568
 Q    126 125  64     1.619220745023    20.98217441   320.76088589
 Q     73  71  19     8.141715690197   112.78399927   208.16052518
 Q    128  73  71     2.893318207125    18.80495166   340.41909334
 Q    129 128  73     1.570406760417    25.21769512   122.13246915
 Q     42  41  29     4.417313154874   151.07261729   267.58673666
 Q    131  42  41     2.918938788738    76.10456858   198.89944842
 Q    131  42  41     1.597908437857    53.59763562   189.18721282
 Q    101  24  23     8.734215247601   149.95195951    92.88463521
 Q    134 101  24     2.922240134323    84.49869866   226.15516492
 Q    134 101  24     1.592199404906   105.75830952   236.56556647
 Q    125  64  62     5.076755501589   125.36870981   282.07820817
 Q    137 125  64     2.951967559842    76.80845325    83.79627492
 Q    138 137 125     1.614582716585    25.08341682    31.56732284
 Q     72  71  19     9.101027789057   114.29705871   248.28037838
 Q    140  72  71     2.768174665590    78.92324411   177.24769623
 Q    141 140  72     1.529978109821    26.34617141   159.50112834
 Q     52  50   2     5.636074534068   134.24892222   150.93949318
 Q    143  52  50     2.935408387882    79.26682307   260.24398066
 Q    144 143  52     1.578911137342    23.87551113    75.20985101
 Q     80  20  12     3.607249109963   109.77871704   130.90624836
 Q    146  80  20     2.881135239783   155.18447641    95.22019714
 Q    147 146  80     1.613033743568    27.02443135   176.52250160
 Q     41  29  23     5.576517463841   111.25919544    83.72447536
 Q    149  41  29     2.951604620447    30.93324673   103.30267999
 Q    150 149  41     1.624395218523    24.94179939   147.19872367
 Q    111 110  37    10.559596198047   162.04155826    67.24451740
 Q    152 111 110     2.963979869213    49.54260209    14.13691162
 Q    153 152 111     1.585343953005    25.79697829   165.39168134
 Q    144 143  52    11.056141479409   152.07745240   187.88273578
 Q    155 144 143     2.929624086375    84.41141354   215.60396603
 Q    155 144 143     1.623515621751    65.31119833   197.02404606
 Q     33  32  17     9.016093110017   150.49018493   228.26776124
 Q    158  33  32     2.908705359643    62.98083868   110.25307598
 Q    158  33  32     1.565167880708    48.69062429   133.11466493
 Q     55  53   9     7.738076638325   146.90055084   211.87935995
 Q    161  55  53     2.880887336217   142.10909186   118.81484270
 Q    162 161  55     1.580154597173    25.09809823    41.99089173
 Q    153 152 111     6.724292457936   126.00227448   218.43373323
 Q    164 153 152     3.123826474019   137.70119182   154.06062426
 Q    165 164 153     1.663173725594    22.14044817   115.03013956
 Q    123 122  85     6.601611588574    98.39419100   288.17904296
 Q    167 123 122     2.919061127378    45.29586237   193.53431683
 Q    168 167 123     1.604932735164    26.53605486   356.18226917
 Q     60  59  30     9.622417930454   115.09661937   182.33996492
 Q    170  60  59     2.861047863091   123.66222767   124.24847435
 Q    170  60  59     1.552568446584   141.54133440   101.31230115
 Q    163 162 161     7.127700285134   102.63709683   169.07480415
 Q    173 163 162     2.846595032070    15.93360989   140.56027921
 Q    174 173 163     1.558078910922    24.60668517    84.94558454
 Q     72  71  19     4.301690818492   138.00184064    32.66597094
 Q    176  72  71     2.954144259826    80.85782169   138.90709397
 Q    176  72  71     1.586019573728    58.79640043   147.81441239
 Q    115 113 105     6.608883204533   106.62267766    91.26309120
 Q    179 115 113     2.909503265771    17.60704155   140.09223834
 Q    179 115 113     1.571316086932    36.33781393    93.93538518
 Q    154 153 152     4.456429401744    92.11171690   116.68992825
 Q    182 154 153     2.992517226766   117.68741003   325.43257691
 Q    183 182 154     1.632290260021    23.69821116   124.73490499
 Q    151 150 149     9.473636452004   114.96178363   152.33348636
 Q    185 151 150     3.065145109680    39.03752571   152.99695585
 Q    186 185 151     1.615246107443    22.99979699   301.45459354
 Q     57  56  40     9.795163503101   160.10682986   221.20738315
 Q    188  57  56     2.869771730113    57.18781997   251.22101768
 Q    189 188  57     1.549344958270    24.94844109    75.53614061
 Q    149  41  29     4.810680091178   103.38937417   302.60354351
 Q    191 149  41     2.998597040964    66.49294738    75.18804085
 Q    192 191 149     1.610929183624    23.98329583    31.55963544
 Q    138 137 125     4.311392677042    79.90976465   245.56709434
 Q    194 138 137     2.936989474324   109.08511376   288.35475932
 Q    195 194 138     1.597014252875    23.51227959    38.06612685
 Q    182 154 153     6.251595640652    83.45682378   207.99618018
 Q    197 182 154     2.791682638327   101.60591323   157.51684987
 Q    197 182 154     1.530678168476    74.77503966   151.92342173
 Q    140  72  71     6.676539091230   119.42257065     7.31331403
 Q    200 140  72     3.108240479042    80.12021677    71.41785613
 Q    201 200 140     1.658012584443    21.65235461   193.67719501
 Q     75  74  19     6.790903806665    85.88511183   152.36341876
 Q    203  75  74     2.963136374569   104.04096944   102.99095006
 Q    204 203  75     1.603597145972    24.17600277   339.03184677
 Q    110  37  35     4.559529712164    69.24866051    37.85112856
 Q    206 110  37     3.032524728774    54.97910628   180.56000356
 Q    207 206 110     1.631743227511    22.52031281    37.09574014
 Q    153 152 111     4.455507778419   146.74034211   337.62493204
 Q    209 153 152     3.033584372879    60.57613133   128.20161662
 Q    210 209 153     1.595224379236    22.06224400   304.48492879
 Q     57  56  40     4.269024761321   105.32159579   163.47772592
 Q    212  57  56     2.954083817595   163.40149865   333.29528253
 Q    213 212  57     1.608044796022    23.81034420    71.35759086
 Q    155 144 143     9.586761527646    63.62843105    69.19967250
 Q    215 155 144     2.906371762652    10.66385279   100.03701070
 Q    215 155 144     1.576987498161    25.77899395    27.40564092
 Q    215 155 144     4.571653334058   101.02291824    70.33640533
 Q    218 215 155     3.033466652924   127.93123698   174.61196054
 Q    219 218 215     1.641561922158    22.80844591   337.18335766
 Q    131  42  41     6.411660040071    87.75341059   305.31880713
 Q    221 131  42     2.767077911616   101.75563708   291.24748903
 Q    222 221 131     1.559338983034    28.09475451   295.17058059
 Q     62  16  15     3.921989900961    91.15401551   215.44991048
 Q    224  62  16     2.912999197261   135.93680198    37.17430408
 Q    224  62  16     1.538589905240   161.31245039    27.75415124
 Q    134 101  24     4.508412911116    70.06849947    33.06917695
 Q    227 134 101     2.873067424674    67.67548458    92.64933283
 Q    228 227 134     1.578571841939    24.96089877   314.07985299
 Q    219 218 215     3.962165851707   114.94362273   103.58915673
 Q    230 219 218     2.724549967798    69.51934953   125.45433911
 Q    230 219 218     1.533591639780    62.78768941   155.07531637
 Q     85  83  45     4.832455023432   135.61337105   156.83176026
 Q    233  85  83     2.970298443952    59.43780398   206.75184305
 Q    233  85  83     1.596790628390    36.72176698   196.97348530
 Q    189 188  57     4.978773908073   129.60271816   257.90369533
 Q    236 189 188     3.053764689462    59.37766590   104.68019923
 Q    236 189 188     1.614472124940    52.20610002   129.36633982
 Q    221 131  42     7.580157697805    92.26593710   173.37628470
 Q    239 221 131     2.932304549814   112.79692408    39.04129581
 Q    240 239 221     1.595112445448    23.75743871   155.50714236
 Q    141 140  72     4.257087861935   166.08387233   353.33053225
 Q    242 141 142     2.965485512906    86.05363274   221.23503848
 Q    243 242 141     1.552568446584    22.23652237   345.66906591
 Q     91  89  16     4.568410485985   148.34269267   213.85275378
 Q    245  91  89     3.015638203697    81.20297788   202.77278537
 Q    246 245  91     1.644604671613    24.34672728   330.21868503
 Q     68  27  26     3.289209343226    80.26244059   224.30606690
 Q    248  68  27     3.029461452692   151.40502919   162.78300533
 Q    248  68  27     1.640691528713   169.64863137   213.24141536
 Q    226 224  62     3.743852238044   110.95967079   166.65037689
 Q    251 226 224     3.010482604385   148.41474311   293.81276066
 Q    252 251 226     1.631962062519    24.28874529   135.66709321
 Q    171 170  60     4.981749639038   123.63058349   301.52638104
 Q    254 171 170     2.844649886284    97.87329907   336.15754028
 Q    254 171 170     1.506456676877   117.30683080   351.04397079
 Q    215 155 144     7.364284807635   112.72881364   340.14127545
 Q    257 215 155     2.927124172552   106.90715805    11.40344782
 Q    257 215 155     1.572452005599   114.37314239    37.41439065
 Q    168 167 123     7.181804662939    95.68860388   129.45941039
 Q    260 168 167     3.012261394017   120.81376207    53.25759005
 Q    261 260 168     1.601480185120    21.31193214    64.70880189
 Q    183 182 154     4.429785707281   163.34576897   188.94168677
 Q    263 183 182     2.937475791250    83.00431480   130.73403871
 Q    263 183 182     1.557505813867    60.07930207   139.00945824
 Q    161  55  53     4.500802431988    80.93848983   305.49278147
 Q    266 161  55     2.963799140570    78.07432209    56.63112604
 Q    267 266 161     1.600030124408    22.25733023   330.58088224
 Q    167 123 122     4.396406323508   110.02457604   311.09489893
 Q    269 167 123     2.922912173500   138.16273699   297.60890649
 Q    269 167 123     1.573019657329   118.16207776   279.80424793
 Q    243 242 141     4.901717923269    99.89235298   112.24429573
 Q    272 243 242     3.097364323046    91.73604941   118.87671582
 Q    273 272 243     1.646666192380    21.87520480     2.15446351
 Q    207 206 110     5.121750507159   118.69003855    97.17312136
 Q    275 207 206     2.673344741475    52.94167139     3.41139410
 Q    275 207 206     1.505152333806    75.29995698    22.34716579
 Q    157 155 144     4.360724754674    95.13671555   271.61160148
 Q    278 157 155     2.905880240280   157.82543368    56.70314885
 Q    279 278 157     1.555555704553    25.90636366   207.72442675
 Q    255 254 171     5.517061839843   125.84870485   220.90686887
 Q    281 255 254     3.070034444144    98.41499324    83.85246206
 Q    281 255 254     1.622195332331   107.28619192    65.08804745
 Q    143  52  50     5.292886427066    78.00703062    71.32493659
 Q    284 143  52     2.764301826872   119.50601080   312.62806488
 Q    285 284 143     1.531144696426    27.56432121   235.66139943
 Q    151 150 149     3.669038458147   111.55623144   232.47295383
 Q    287 151 150     2.910975748645   157.56138111   197.53258333
 Q    287 151 150     1.603819821408   175.39418147    55.98669240
 Q    285 284 143     6.879303951739    95.76387526   305.91106614
 Q    290 285 284     2.943001990216    31.89928256   340.34617700
 Q    290 285 284     1.593992675253    44.45356495    14.87511405
 Q    255 254 171     3.917024403326   132.23157799     9.68007244
 Q    293 255 254     2.999013831159    78.59830272   193.16029625
 Q    293 255 254     1.609820415385    65.60536196   211.81808789
 Q    107 100  98     4.493139323453   148.62270214   218.18269288
 Q    296 107 100     2.872880976870    72.41945863   226.00039637
 Q    297 296 107     1.559796938692    24.89935747   289.58830229
 Q     58  56  40     5.095607187173   155.69513494   290.88787014
 Q    299  58  56     2.668598423565    67.83520146   255.74834350
 Q    300 299  58     1.520260891487    28.81489706   342.77763349
 Q    195 194 138     6.774556176126   135.75885626   137.48744591
 Q    302 195 194     2.870580458248    23.15522877   145.16200020
 Q    302 195 194     1.587932271387    25.11124344   212.28691769
 Q     94  92  89     4.636033970299   160.32323931   139.66494415
 Q    305  94  92     2.917653923307    66.55386784   104.35146243
 Q    306 305  94     1.604598942086    25.24388090    43.00949645
 Q     46  44  24     4.155765137957   103.06863340    92.99854346
 Q    308  46  44     2.908582585426   104.25204650   218.66164780
 Q    309 308  46     1.577553517884    23.43575396   284.97971790
 Q    206 110  37     4.371439383703   124.77740969   295.61019235
 Q    311 206 110     2.867281905135    81.58910299   240.13540350
 Q    312 311 206     1.532776426032    26.66581969   130.76697143
 Q    105 104 106     5.322053931829    74.96332124   164.37247579
 Q    314 105 104     3.111455742700   100.24322536   108.68261021
 Q    315 314 105     1.647533429408    20.41817352    69.55834450
 Q    296 107 100     4.845885710006    82.95694806    97.16335972
 Q    317 296 107     2.980619929101   108.69445816    16.75993608
 Q    317 296 107     1.583879119444   127.05067689     0.96611312
 Q    267 266 161     6.564316731235   125.06975220    79.48464853
 Q    320 267 266     2.934921728387    80.64453326   306.44977211
 Q    320 267 266     1.600364870419    56.43643467   314.40846337
 Q    118 116  99     4.258974859765   113.43239765   299.13792103
 Q    323 118 116     2.920589927998   159.27976787   179.55440761
 Q    324 323 118     1.588831567662    23.69269950   159.81318194
 Q    227 134 101     4.728433143193   135.44935706   229.75061504
 Q    326 227 134     3.048614998294    74.43002677    62.40121978
 Q    327 326 227     1.644930346656    22.33754476    45.98809883
 Q     38  28  26     3.757324941482   161.54925828   201.98106847
 Q    329  38  28     2.733448190316   143.80898046   158.73232228
 Q    330 329  38     1.507759891579    28.06487717   195.16266840
 Q    253 252 251     6.401822074991   113.22942786   103.56547622
 Q    332 253 252     3.073812520280   134.05717424   230.32615525
 Q    333 332 253     1.610264014296    22.40657488   266.77416875
 Q    132 131  42     4.270112080662   168.76140265    51.95589622
 Q    335 132 133     2.858800280082    68.64503235   157.84101620
 Q    335 132 133     1.544843890740    55.45840306   181.16139192
 Q    170  60  59     5.516479260171    67.16780486   188.31656227
 Q    338 170  60     2.908582585426   138.74056152   287.11024820
 Q    339 338 170     1.550266638874    24.55261498   266.73525360
 Q    188  57  56     4.230792539277   122.54200641   117.52379262
 Q    341 188  57     2.981757901808    82.14811745   318.62036336
 Q    341 188  57     1.600030124408    66.52894205   299.60360118
 Q     73  71  19     4.438765161488   156.83304005   168.40585130
 Q    344  73  71     2.902683316102    78.77561244   316.97800162
 Q    345 344  73     1.582187241675    23.66596554   101.47830626
 Q    344  73  71     6.060013177657   105.98391404   241.06769144
 Q    347 344  73     2.980799637885   140.51879306     0.32029789
 Q    348 347 344     1.616019719253    24.74998182     0.20475685
 Q    308  46  44     4.113313531205   160.94103898   339.61569039
 Q    350 308  46     2.886150705575   113.76336026    14.98517466
 Q    350 308  46     1.578571841939    88.21618095    18.48261586
 Q    342 341 188     4.637843785491   143.75120318   144.55331612
 Q    353 342 341     2.958432501913    61.74304452   196.08073707
 Q    353 342 341     1.606711793751    41.32286250   212.30401067
 Q    262 261 260     3.712434204860   106.83225297   127.71349036
 Q    356 262 261     2.970779308200   159.52097617   343.74262351
 Q    357 356 262     1.605711315836    24.65701118   217.38398847
 Q     68  27  26     6.317171030152   144.75490921   169.27535424
 Q    359  68  27     2.716477209408   107.27490200   148.02040812
 Q    360 359  68     1.527057744285    27.64586188   105.23899221
 Q    131  42  41     4.485662154083   159.16755285   248.37628908
 Q    362 131  42     3.060714696023    65.11340939    90.57174901
 Q    363 362 131     1.630539109982    21.99484516    78.09260297
 Q    100  98  25     4.640191641977   136.15128806   276.93436012
 Q    365 100  98     2.988875349833    61.01107233    70.22972836
 Q    365 100  98     1.611704867541    54.55118692    97.72673214
 Q     76  74  19     4.048206239144   138.48721184   203.52718620
 Q    368  76  74     2.967170926803    92.36498272   201.25754845
 Q    369 368  76     1.606378370348    23.96138854    30.02983723
 Q    118 116  99     4.068137533671   115.64713775    28.70527952
 Q    371 118 116     2.955413261131   130.67578896    34.15420849
 Q    371 118 116     1.614472124940   149.28545573     9.02774525
 Q    282 281 255     4.926824452038   127.27261577    76.67970105
 Q    374 282 281     2.927856075590    60.74100462   294.48568577
 Q    375 374 282     1.585681799350    25.27669338   322.01038336
 Q     57  56  40     3.856569465278   163.86475542   301.60450026
 Q    377  57  56     2.830933372858    98.64797262   245.21396922
 Q    378 377  57     1.536499586644    24.70072639   330.76908306
 Q    191 149  41     4.985332497905    68.12060293   319.40016658
 Q    380 191 149     2.736059807202   105.57701673   345.32037027
 Q    381 380 191     1.502659080348    28.06746128   265.51366391
 Q    103 102 101     3.733440821325    91.22444748   145.38611544
 Q    383 103 102     2.996214270481   148.30261708   275.00146655
 Q    384 383 103     1.568586525947    24.81156145   135.58994249
 Q    161  55  53     3.888384178028    20.62759969   250.17037492
 Q    386 161  55     2.781687139364   139.23954005   181.59892989
 Q    387 386 161     1.526473000727    26.49142519   133.21727149
 Q    185 151 150     4.205606632956   112.39831104   274.26410635
 Q    389 185 151     2.889056922274    69.94073885   158.33568756
 Q    389 185 151     1.553143365487    61.12439910   131.83762235
 Q    234 233  85     6.551656251050   101.72275061   169.83031581
 Q    392 234 233     3.265838241711   106.34720180   246.09895182
 Q    393 392 234     1.709236134350    19.54216833   304.21893312
 Q    330 329  38     7.903190758689   125.74898998   216.68350926
 Q    395 330 329     2.897511602865    59.95530293   246.89836182
 Q    396 395 330     1.552223393030    22.01744359   184.06888824
 Q    327 326 227     4.587210448058   134.96692078   234.37877079
 Q    398 327 326     2.843708209054    70.00601108   253.97386271
 Q    399 398 327     1.569724419841    26.07250849   346.29303895
 Q    170  60  59     4.878312550636    57.38069256   313.36819551
 Q    401 170  60     2.980440209482    76.74544286   216.24611971
 Q    402 401 170     1.608599887618    23.08988561   184.14623963
 Q    173 163 162     4.812424227404   115.90426209   109.02471040
 Q    404 173 163     2.938812747841   150.33738050    99.28359988
 Q    404 173 163     1.616130204996   128.20516078    80.93417121
 Q    365 100  98     4.471668657665   122.46331448   338.91444489
 Q    407 365 100     2.645819050400    75.85570696    38.25838888
 Q    407 365 100     1.509535189370    93.30275177    61.36619550
 Q    213 212  57     4.291467779479   144.68029610   308.87126664
 Q    410 213 212     2.961810397645    95.14522071   144.61040280
 Q    410 213 212     1.580832435739    81.01785279   162.01814163
 Q    138 137 125     4.147507617416   106.29200998    52.04164919
 Q    413 138 137     3.031288009150   100.90117055   221.63100918
 Q    413 138 137     1.630320083974   122.18590069   211.03952771
 Q    311 206 110     3.831486726848    64.38348809   140.97538389
 Q    416 311 206     2.951120631820   152.99110836   359.61213509
 Q    417 416 311     1.609376694204    23.93661346   349.97299966
 Q    393 392 234     4.078701466891   152.95837941   123.75504886
 Q    419 393 392     2.960905982011    76.11579200   145.82409216
 Q    420 419 393     1.618669295650    24.68049921    86.27362298
 Q    244 243 242     3.904285781884   115.70709552   255.06697233
 Q    422 244 243     2.835722809886   147.20572684    84.63559439
 Q    422 244 243     1.558537236836   170.56180850   134.24797801
 Q    151 150 149     3.524022582419   116.40204491   113.71059598
 Q    425 151 150     3.060656358359   146.34164980    75.11913489
 Q    425 151 150     1.669174887400   171.33829574    75.31056717
 Q    239 221 131     4.120686388047    72.90080229   295.19078630
 Q    428 239 221     2.921506824365    65.16326120   245.09694916
 Q    428 239 221     1.592423674138    63.53115617   273.47056285
 Q    421 420 419     3.508076926858   132.35509013   199.67389019
 Q    431 421 420     3.018242280034   147.16133707    36.07267819
 Q    432 431 421     1.640147298251    23.60010029   145.65822427
 Q    113 105 104     4.527856376730   127.98113208    36.16967447
 Q    434 113 105     2.985647686280    82.77803322   192.76991919
 Q    434 113 105     1.601368688605    69.68271863   211.06083282
 Q    109 107 100     3.870341816091    85.34016363   252.96774657
 Q    437 109 107     2.861484688113   151.28505437   101.28194924
 Q    437 109 107     1.595000503805   144.36676751    52.25617973
 Q    204 203  75     4.632643478943   163.04949996   283.50557636
 Q    440 204 203     2.970358556240    69.04653266   267.59089611
 Q    441 440 204     1.616351153825    23.45160962    91.57999732
 Q    260 168 167     3.957160524476    37.63853536   276.19761259
 Q    443 260 168     3.062406004851    73.13881390   247.22975818
 Q    444 443 260     1.631962062519    21.05161945   290.54065183
 Q    105 104 106     4.173386472357    84.87990955   275.12821797
 Q    446 105 104     2.851295541165    71.18108697   273.24060604
 Q    447 446 105     1.562199003380    24.27982186   217.74804854
 Q    280 279 278     4.110577878763   123.75053754   225.76823936
 Q    449 280 279     2.908091436725   118.01687959    55.25095747
 Q    449 280 279     1.583879119444   143.10203548    50.18437957
 Q    424 422 423     3.748189732464   129.72174522   175.98391482
 Q    452 424 422     3.034172904143   144.33650889   229.19541083
 Q    453 452 424     1.626811657400    22.71701883   175.66746504
 Q    258 257 215     8.214572339702   105.08539960   306.76665307
 Q    455 258 257     2.974863516044    68.84257011   110.81810843
 Q    455 258 257     1.597908437857    47.96890688    99.02369413
 Q    402 401 170     6.018087961808   112.47997889   105.39905449
 Q    458 402 401     2.771720013990    90.47225670     2.25622364
 Q    458 402 401     1.524600314237    78.22993557   338.13793863
 Q    193 192 191     3.545944074062   126.88968003   137.35624798
 Q    461 193 192     3.146323076514   160.16265357   224.13564062
 Q    462 461 193     1.648616834161    21.90112136   183.86013306
 Q    267 266 161     4.363958271848   124.94375664   143.70129513
 Q    464 267 266     2.805463768103    69.40433623   143.11042160
 Q    464 267 266     1.544150254295    50.65255014   121.08171309
 Q    144 143  52     5.211705713196   136.07975907   284.96927853
 Q    467 144 143     2.834400221969    91.06796947   295.39940951
 Q    468 467 144     1.522842579152    24.47369543   337.78043238
 Q    350 308  46     4.499532767325   133.46374130   218.69110724
 Q    470 350 308     2.926392086461    76.08367247   269.82715460
 Q    471 470 350     1.581735768633    23.57573388    38.19019406
 Q    349 348 347     3.728703102180   144.84630679   218.42416825
 Q    473 349 348     2.851921690357   118.98959078    60.66839376
 Q    473 349 348     1.582074385493   142.48575417    78.15927999
 Q    463 462 461     4.135738067843    92.08606758   149.20536759
 Q    476 463 462     2.813788887572   129.65741088   297.53873163
 Q    477 476 463     1.544843890740    26.14495561   135.04133636
 Q    348 347 344     5.168081405760   173.08896710   153.81477735
 Q    479 348 349     2.916797031914    53.31872519   107.61906688
 Q    480 479 348     1.598690439447    26.20295012    42.99327221
 Q     50   2   1     3.555347843640   126.84085574   116.98287406
 Q    482  50   2     3.054173951170   140.08697281     2.18004661
 Q    482  50   2     1.647533429408   160.68943637   344.35927666
 Q    392 234 233     4.421797635372    79.95347268    68.52715906
 Q    485 392 234     2.995916290920    63.03704757   294.35814373
 Q    485 392 234     1.603708487554    50.98806878   273.20593236
 Q    406 404 173     3.689324290241   116.86892776   318.10122861
 Q    488 406 404     2.946639968436   151.05690070    63.17150311
 Q    489 488 406     1.562313295292    25.24606919   184.65961904
 Q    161  55  53     3.825190343288    73.02451726    60.55664757
 Q    491 161  55     2.826325350711   117.20547569   270.71518774
 Q    491 161  55     1.530678168476   131.19115547   298.32748252
 Q     33  32  17     4.397746363244   115.51934395   199.94354174
 Q    494  33  32     2.952935180145    86.55531605   179.68424222
 Q    495 494  33     1.614693300655    23.90122720    50.14852724
 Q    352 350 308     3.414343456577   100.23576096    75.81808534
 Q    497 352 350     2.942334539625   116.74727263   106.88489026
 Q    498 497 352     1.593432495066    24.38166285   222.55490892
 Q    403 402 401     4.199998701785   118.21301027   158.60432789
 Q    500 403 402     2.801515010133   134.64555383   176.34781855
 Q    501 500 403     1.545190592197    26.47317706   123.34954813
 Q    367 365 100     4.238171674847    91.89943799    74.66558837
 Q    503 367 365     3.006387394159   117.74063643   295.13648903
 Q    503 367 365     1.622305397489   139.65327326   289.63480868
 Q    417 416 311     3.600263063554    97.87799458    52.93144953
 Q    506 417 416     2.870580458248   125.17275592   187.38057492
 Q    506 417 416     1.539170045491   138.87497706   160.27801478
 Q    391 389 185     4.364653778788   147.46600710   287.84923213
 Q    509 391 389     2.951483630731   151.25031216   327.10787173
 Q    509 391 389     1.581622880237   170.88640174   282.33434554
 Q    428 239 221     4.229779539732   104.67891266    94.29392536
 Q    512 428 239     2.842766219891    76.73513577   157.46920888
 Q    513 512 428     1.558651797257    25.01340271   314.02988879
 Q    401 170  60     4.652181821247    75.91877433    27.97114219
 Q    515 401 170     2.968073433417    56.63212182   115.03378564
 Q    516 515 401     1.623955479690    24.28555631   299.21955551
 Q    373 371 118     4.301981362500    80.61061914   138.53342291
 Q    518 373 371     2.817403587264   116.73370015   280.80073853
 Q    519 518 373     1.573814025781    27.19575332   205.44869105
 Q    474 473 349     4.258136297300   126.12838599   230.68879485
 Q    521 474 473     2.808580632982    98.44626763   107.77135740
 Q    521 474 473     1.562084703105    82.55342041   129.47110138
 Q    233  85  83     5.464707668485   123.53379841    32.78306040
 Q    524 233  85     2.890107387348    48.75447702   194.05443024
 Q    525 524 233     1.599695308349    25.85087109   349.65494713
 Q    451 449 280     3.878590959923   117.22491052   146.22345362
 Q    527 451 449     2.868029079585   148.30044678   287.79322256
 Q    527 451 449     1.616792960900   174.72929543   251.76875326
 Q    178 176  72     3.550121014095    84.55554971   282.99516501
 Q    530 178 176     3.011846437069   175.89476472   104.08034641
 Q    531 530 178     1.568927980770    22.21689821   185.48765317
 Q    203  75  74     3.973146387820    52.48670915   279.36815576
 Q    533 203  75     2.963076115763    71.95680953   128.57768726
 Q    534 533 203     1.588943943909    22.05994016    66.21844894
 Q     65  54  53     3.591126081516   144.03939619   138.70396567
 Q    536  65  54     2.885655738893   142.52253099   133.33260309
 Q    537 536  65     1.575061509622    26.07622330   193.14004685
 Q    359  68  27     4.195404818905    59.89573980    15.98634688
 Q    539 359  68     3.081818311470    63.29316544   292.18545551
 Q    539 359  68     1.654454960441    67.05338269   266.65165086
 Q    214 213 212     3.707958578814   113.43316968   122.53706080
 Q    542 214 213     2.965485512906   156.05234076    18.16708546
 Q    543 542 214     1.575968150370    24.12582083   185.17701391
 Q    510 509 391     4.062603546448   158.14886398   280.64252034
 Q    545 510 509     2.800941340626    72.28479037    55.04079926
 Q    545 510 509     1.554752007416    65.25024116    82.71486736
 Q    510 509 391     3.995285074083    87.65344723    96.31398189
 Q    548 510 509     3.115068947456   127.61392618   348.86258352
 Q    549 548 510     1.685991586437    23.35538262   216.69935840
 Q    256 254 171     4.057150030666    93.47030767   171.00162828
 Q    551 256 254     2.812709919910   159.43348869    68.65412326
 Q    551 256 254     1.551417969622   160.20093452   150.04937748
 Q    454 453 452     3.698315227908   120.42144825   197.26244962
 Q    554 454 453     3.025568982070   131.01494861   317.31277700
 Q    555 554 454     1.574040914563    24.91358888   194.84923104
 Q    418 417 416     4.192339433716   103.44499076   232.35144051
 Q    557 418 417     2.832824907428   141.95358894   306.75921326
 Q    557 418 417     1.520848023510   167.45338741   291.19612578
 Q    353 342 341     4.424542639554   176.31513003   275.31682402
 Q    560 353 355     2.900652671302    71.28404434   286.44754200
 Q    561 560 353     1.585906990262    24.78711403    99.57514221
 Q    442 441 440     6.053557085955   117.26014010   206.29655993
 Q    563 442 441     2.877662646436    59.20011332    47.26335998
 Q    564 563 442     1.605377684642    26.90789896   218.57008484
 Q    292 290 285     3.875827839988   112.39060393   193.75073175
 Q    566 292 290     3.000620908180   139.05196128    78.30975199
 Q    567 566 292     1.615688216691    23.31922839   161.24981225
 Q    518 373 371     3.635746648257   106.73536365    21.43561886
 Q    569 518 373     3.087490978214   131.45890610   358.90020125
 Q    570 569 518     1.657581763964    23.13214747    69.11852933
 Q    157 155 144     3.548007996370    93.76433054    16.14412217
 Q    572 157 155     2.825503955714   132.58981334   272.09352627
 Q    572 157 155     1.555785256049   154.12694539   298.35673958
 Q    338 170  60     3.537928694177    62.40174915    23.56329345
 Q    575 338 170     2.865786971819    80.65960627    83.29261899
 Q    575 338 170     1.577213930426    64.52874008    61.77478913
 Q    190 189 188     4.043572377688    88.34720962   153.53728596
 Q    578 190 189     2.764301826872   136.95486175   152.82808057
 Q    579 578 190     1.533475207206    26.81422829   193.24437653
 Q    361 360 359     3.762880834515    86.11221254   221.71923956
 Q    581 361 360     3.127939178882   127.13171348   298.82496156
 Q    582 581 361     1.630648611954    21.46933616   219.18071383
 Q    211 210 209     3.998456875309   106.53037043   203.03653808
 Q    584 211 210     2.788931045084   112.22993931    37.61958234
 Q    585 584 211     1.544843890740    28.21868996   179.22833967
 Q    140  72  71     4.221920552109    46.87421247    43.99133097
 Q    587 140  72     2.953116573655    83.12213864   256.66424172
 Q    588 587 140     1.608155829669    24.85448703     6.55245650
 Q    427 425 426     3.336691312939    90.57310519   242.89728392
 Q    590 427 425     2.890416275009   138.54434290   134.80487048
 Q    591 590 427     1.586132149202    27.75568334   166.95373457
 Q    264 263 183     4.383187077161    85.90294211   293.50785057
 Q    593 264 263     2.834652191053   148.74060396   220.08907716
 Q    594 593 264     1.540909155735    24.83865402   107.85522040
 Q     59  30  29     3.501351977249    83.61542160   324.99336456
 Q    596  59  30     2.987321724924   121.22736906   330.93919378
 Q    596  59  30     1.636769030404   144.12019854   319.11223595
 Q    433 432 431     3.763639977274   109.04994795   190.93441620
 Q    599 433 432     2.885655738893   147.46213868   228.16551536
 Q    599 433 432     1.610042230118   172.46147978   261.07422779
 Q    498 497 352     3.987366922563    91.91524943   287.46604492
 Q    602 498 497     2.976003689904   142.60600034   208.28373810
 Q    602 498 497     1.594776596945   162.73975411   230.07808356
 Q    493 491 161     3.909039081562   100.56108014   168.30599642
 Q    605 493 491     3.044512432853   147.70759626   210.35417240
 Q    605 493 491     1.614582716585   168.84497768   178.14150602
 Q    598 596  59     4.064844401253   109.40176946   152.61956708
 Q    608 598 596     2.814677138612   145.11065025   254.95453828
 Q    609 608 598     1.561055624025    28.56860938   165.54716107
 Q     74  19  17     4.009115343051   154.40027268    37.48380201
 Q    611  74  19     2.905204261236   151.19122343   191.48339173
 Q    612 611  74     1.585231321557    25.67675726   230.84544578
 Q    385 384 383     4.108057730994    79.86265818   262.90991936
 Q    614 385 384     2.763397383520    99.11141237    48.58981914
 Q    615 614 385     1.533475207206    27.22378443   180.98063484
 Q     32  17  13     3.463822126025   111.57089125    85.62659188
 Q    617  32  17     2.853549035248   162.10846036   307.26349305
 Q    617  32  17     1.532776426032   161.95278554   209.85680714
 Q    544 543 542     4.127310698386    98.60092563   145.48876310
 Q    620 544 543     2.864104239150   141.62212964   336.15651031
 Q    621 620 544     1.566650209562    24.63905791   125.65960320
 Q    448 447 446     4.024983583747   101.94063288   177.67051398
 Q    623 448 447     2.851984297715   148.04540068    89.74130178
 Q    624 623 448     1.562656120874    26.56921563   199.18483750
 Q     50   2   1     3.839214791426   117.14399881    10.83416393
 Q    626  50   2     2.824366245196   151.24473575   209.60156822
 Q    627 626  50     1.579928586360    27.11847181   191.95126457
 Q    584 211 210     4.079927038273   128.56599047   164.97526437
 Q    629 584 211     3.012972615826   102.60483648    34.21201886
 Q    629 584 211     1.594888554304   103.27783683    12.43115729
 Q    547 545 510     4.159844828601   103.18815795   124.96091315
 Q    632 547 545     2.984391541065   154.69259540   235.35758721
 Q    632 547 545     1.597349630903   171.78071279   171.60903416

---------------------
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 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
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Atom 108Q    basis set group =>   4
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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
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Atom 128Q    basis set group =>   4
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Atom 130Q    basis set group =>   4
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Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
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Atom 137Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
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Atom 146Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
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Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
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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
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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
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Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
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Atom 182Q    basis set group =>   4
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Atom 187Q    basis set group =>   4
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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
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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
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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
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Atom 229Q    basis set group =>   4
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Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
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Atom 239Q    basis set group =>   4
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Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
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Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
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Atom 260Q    basis set group =>   4
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Atom 264Q    basis set group =>   4
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Atom 266Q    basis set group =>   4
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Atom 270Q    basis set group =>   4
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Atom 279Q    basis set group =>   4
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Atom 281Q    basis set group =>   4
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Atom 284Q    basis set group =>   4
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Atom 286Q    basis set group =>   4
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Atom 288Q    basis set group =>   4
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Atom 292Q    basis set group =>   4
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Atom 295Q    basis set group =>   4
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Atom 299Q    basis set group =>   4
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Atom 311Q    basis set group =>   4
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Atom 327Q    basis set group =>   4
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Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
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Atom 343Q    basis set group =>   4
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Atom 347Q    basis set group =>   4
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Atom 352Q    basis set group =>   4
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Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
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Atom 367Q    basis set group =>   4
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Atom 383Q    basis set group =>   4
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Atom 409Q    basis set group =>   4
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Atom 411Q    basis set group =>   4
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Atom 413Q    basis set group =>   4
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Atom 415Q    basis set group =>   4
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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

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

-------------------------------------
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 final055.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    634
Number of basis functions                   ...   2692
Number of shells                            ...   1076
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            ...   2392
   # of shells in Aux-J                     ...    840
   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 = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    242298
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    288293
          la=0 lb=0:  64150 shell pairs
          la=1 lb=0:  69467 shell pairs
          la=1 lb=1:  18803 shell pairs
          la=2 lb=0:  36366 shell pairs
          la=2 lb=1:  20441 shell pairs
          la=2 lb=2:   5394 shell pairs
          la=3 lb=0:  14236 shell pairs
          la=3 lb=1:   8229 shell pairs
          la=3 lb=2:   4324 shell pairs
          la=3 lb=3:    888 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5014.263460954530 Eh

SHARK setup successfully completed in   8.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 336.6 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       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final055.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   5014.2634609545 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.655e-06
Time for diagonalization                   ...    0.986 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.179 sec
Total time needed                          ...    2.206 sec

Time for model grid setup =    1.979 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    329.969669476
     EX              =   -285.965281489
     EC              =    -11.267565905
     EX+EC           =   -297.232847394
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.2 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                  ...   425264
Total number of batches                      ...     6813
Average number of points per batch           ...       62
Average number of grid points per atom       ...      671
Time for grid setup =    6.925 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                  ...    54022
Total number of batches                      ...     1059
Average number of points per batch           ...       51
Average number of grid points per atom       ...       85
UseSFitting                                  ... on

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

Total number of grid points                  ...   117814
Total number of batches                      ...     2011
Average number of points per batch           ...       58
Average number of grid points per atom       ...      186
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   251670
Total number of batches                      ...     4100
Average number of points per batch           ...       61
Average number of grid points per atom       ...      397
UseSFitting                                  ... on

Time for X-Grid setup             =   12.440 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.202 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2618.4304380441   0.000000000000 1.47757958  0.00169668  0.3982629 0.7000
  1  -2619.9040019377  -1.473563893614 1.14137372  0.00128198  0.1587044 0.7000
                               ***Turning on DIIS***
  2  -2620.3754550431  -0.471453105376 0.50968841  0.00084878  0.0344978 0.0000
  3  -2621.2233631162  -0.847908073107 1.19629713  0.00122102  0.0936549 0.0000
  4  -2621.3832339368  -0.159870820535 0.28420666  0.00030122  0.0169994 0.0000
  5  -2621.3884843461  -0.005250409323 0.08782183  0.00008258  0.0047997 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  -2621.38882197  -0.0003376254  0.000180  0.000180  0.009301  0.000016
               *** Restarting incremental Fock matrix formation ***
  7  -2621.38888764  -0.0000656686  0.000078  0.000259  0.028049  0.000049
  8  -2621.38888946  -0.0000018158  0.000091  0.000071  0.009768  0.000013
  9  -2621.38889523  -0.0000057734  0.000021  0.000048  0.009112  0.000012
 10  -2621.38889526  -0.0000000341  0.000023  0.000024  0.003433  0.000003
 11  -2621.38889552  -0.0000002545  0.000004  0.000011  0.013245  0.000013
 12  -2621.38889548   0.0000000377  0.000004  0.000003  0.006755  0.000007
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.136418523 Eh
New exchange energy                            =    -58.136288195 Eh
Exchange energy change after final integration =      0.000130328 Eh
Total energy after final integration           =  -2621.388765186 Eh
Final COS-X integration done in                =    81.399 sec

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

Total Energy       :        -2621.38876519 Eh          -71331.61473 eV

Components:
Nuclear Repulsion  :         5014.26346095 Eh          136445.04550 eV
Electronic Energy  :        -7635.65222614 Eh         -207776.66023 eV
One Electron Energy:       -13713.57327587 Eh         -373165.30019 eV
Two Electron Energy:         6077.92104973 Eh          165388.63996 eV
Max COSX asymmetry :            0.00001803 Eh               0.00049 eV

Virial components:
Potential Energy   :        -5057.04421511 Eh         -137609.16901 eV
Kinetic Energy     :         2435.65544992 Eh           66277.55428 eV
Virial Ratio       :            2.07625599


DFT components:
N(Alpha)           :      165.000057061431 electrons
N(Beta)            :      165.000057061431 electrons
N(Total)           :      330.000114122863 electrons
E(X)               :     -231.547210161796 Eh       
E(C)               :      -13.369907404860 Eh       
E(XC)              :     -244.917117566656 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -3.3825e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.9968e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7516e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    8.1769e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.8418e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final055.orca.gbw) ****
             **** DENSITY final055.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final055.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final055.orca.gbw) ****
             **** DENSITY final055.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.185195      -522.0557 
   1   2.0000     -19.179946      -521.9129 
   2   2.0000     -19.179937      -521.9126 
   3   2.0000     -19.166291      -521.5413 
   4   2.0000     -19.163578      -521.4675 
   5   2.0000     -19.162300      -521.4327 
   6   2.0000     -19.158208      -521.3213 
   7   2.0000     -19.156493      -521.2747 
   8   2.0000     -19.153781      -521.2009 
   9   2.0000     -19.152765      -521.1732 
  10   2.0000     -19.152021      -521.1530 
  11   2.0000     -19.149797      -521.0925 
  12   2.0000     -19.149623      -521.0877 
  13   2.0000     -19.148950      -521.0694 
  14   2.0000     -19.148558      -521.0587 
  15   2.0000     -19.148273      -521.0510 
  16   2.0000     -19.148188      -521.0487 
  17   2.0000     -19.147267      -521.0236 
  18   2.0000     -19.147082      -521.0186 
  19   2.0000     -19.145169      -520.9665 
  20   2.0000     -19.141809      -520.8751 
  21   2.0000     -19.141456      -520.8655 
  22   2.0000     -19.139611      -520.8153 
  23   2.0000     -19.139302      -520.8069 
  24   2.0000     -19.138491      -520.7848 
  25   2.0000     -19.134490      -520.6759 
  26   2.0000     -19.128765      -520.5201 
  27   2.0000     -19.117881      -520.2240 
  28   2.0000     -19.112124      -520.0673 
  29   2.0000     -19.106389      -519.9113 
  30   2.0000     -10.237884      -278.5870 
  31   2.0000     -10.233454      -278.4664 
  32   2.0000     -10.182253      -277.0732 
  33   2.0000     -10.179823      -277.0071 
  34   2.0000      -1.071461       -29.1559 
  35   2.0000      -1.063580       -28.9415 
  36   2.0000      -1.059581       -28.8327 
  37   2.0000      -1.055294       -28.7160 
  38   2.0000      -1.052799       -28.6481 
  39   2.0000      -1.049721       -28.5644 
  40   2.0000      -1.048004       -28.5176 
  41   2.0000      -1.045929       -28.4612 
  42   2.0000      -1.043936       -28.4070 
  43   2.0000      -1.042173       -28.3590 
  44   2.0000      -1.041238       -28.3335 
  45   2.0000      -1.039584       -28.2885 
  46   2.0000      -1.034317       -28.1452 
  47   2.0000      -1.030799       -28.0495 
  48   2.0000      -1.029227       -28.0067 
  49   2.0000      -1.028110       -27.9763 
  50   2.0000      -1.026783       -27.9402 
  51   2.0000      -1.024344       -27.8738 
  52   2.0000      -1.023694       -27.8561 
  53   2.0000      -1.017887       -27.6981 
  54   2.0000      -1.015997       -27.6467 
  55   2.0000      -1.015795       -27.6412 
  56   2.0000      -1.014625       -27.6093 
  57   2.0000      -1.010947       -27.5093 
  58   2.0000      -1.009830       -27.4789 
  59   2.0000      -1.009781       -27.4775 
  60   2.0000      -1.007062       -27.4036 
  61   2.0000      -1.005509       -27.3613 
  62   2.0000      -0.997500       -27.1433 
  63   2.0000      -0.985135       -26.8069 
  64   2.0000      -0.823259       -22.4020 
  65   2.0000      -0.740865       -20.1599 
  66   2.0000      -0.649208       -17.6659 
  67   2.0000      -0.608125       -16.5479 
  68   2.0000      -0.597514       -16.2592 
  69   2.0000      -0.586357       -15.9556 
  70   2.0000      -0.582213       -15.8428 
  71   2.0000      -0.575052       -15.6480 
  72   2.0000      -0.571871       -15.5614 
  73   2.0000      -0.571706       -15.5569 
  74   2.0000      -0.569907       -15.5079 
  75   2.0000      -0.567361       -15.4387 
  76   2.0000      -0.565369       -15.3845 
  77   2.0000      -0.564160       -15.3516 
  78   2.0000      -0.560922       -15.2635 
  79   2.0000      -0.558644       -15.2015 
  80   2.0000      -0.558234       -15.1903 
  81   2.0000      -0.555389       -15.1129 
  82   2.0000      -0.554575       -15.0907 
  83   2.0000      -0.552802       -15.0425 
  84   2.0000      -0.548666       -14.9300 
  85   2.0000      -0.548190       -14.9170 
  86   2.0000      -0.547535       -14.8992 
  87   2.0000      -0.547522       -14.8988 
  88   2.0000      -0.545099       -14.8329 
  89   2.0000      -0.534724       -14.5506 
  90   2.0000      -0.532745       -14.4967 
  91   2.0000      -0.531155       -14.4535 
  92   2.0000      -0.526126       -14.3166 
  93   2.0000      -0.525917       -14.3109 
  94   2.0000      -0.525720       -14.3056 
  95   2.0000      -0.525479       -14.2990 
  96   2.0000      -0.517548       -14.0832 
  97   2.0000      -0.509090       -13.8530 
  98   2.0000      -0.495594       -13.4858 
  99   2.0000      -0.478630       -13.0242 
 100   2.0000      -0.470372       -12.7995 
 101   2.0000      -0.456381       -12.4188 
 102   2.0000      -0.453203       -12.3323 
 103   2.0000      -0.451567       -12.2878 
 104   2.0000      -0.446565       -12.1516 
 105   2.0000      -0.443823       -12.0770 
 106   2.0000      -0.442614       -12.0441 
 107   2.0000      -0.439415       -11.9571 
 108   2.0000      -0.439023       -11.9464 
 109   2.0000      -0.433571       -11.7981 
 110   2.0000      -0.432002       -11.7554 
 111   2.0000      -0.427287       -11.6271 
 112   2.0000      -0.423953       -11.5363 
 113   2.0000      -0.421796       -11.4777 
 114   2.0000      -0.419552       -11.4166 
 115   2.0000      -0.417727       -11.3669 
 116   2.0000      -0.415495       -11.3062 
 117   2.0000      -0.411823       -11.2063 
 118   2.0000      -0.411333       -11.1929 
 119   2.0000      -0.409659       -11.1474 
 120   2.0000      -0.404143       -10.9973 
 121   2.0000      -0.401595       -10.9280 
 122   2.0000      -0.401483       -10.9249 
 123   2.0000      -0.400059       -10.8862 
 124   2.0000      -0.398212       -10.8359 
 125   2.0000      -0.396272       -10.7831 
 126   2.0000      -0.392784       -10.6882 
 127   2.0000      -0.388915       -10.5829 
 128   2.0000      -0.385698       -10.4954 
 129   2.0000      -0.384347       -10.4586 
 130   2.0000      -0.380255       -10.3473 
 131   2.0000      -0.378047       -10.2872 
 132   2.0000      -0.376007       -10.2317 
 133   2.0000      -0.367666       -10.0047 
 134   2.0000      -0.366631        -9.9765 
 135   2.0000      -0.363458        -9.8902 
 136   2.0000      -0.362574        -9.8661 
 137   2.0000      -0.358628        -9.7588 
 138   2.0000      -0.355759        -9.6807 
 139   2.0000      -0.354286        -9.6406 
 140   2.0000      -0.354173        -9.6375 
 141   2.0000      -0.351452        -9.5635 
 142   2.0000      -0.350491        -9.5373 
 143   2.0000      -0.348613        -9.4862 
 144   2.0000      -0.345612        -9.4046 
 145   2.0000      -0.344098        -9.3634 
 146   2.0000      -0.342435        -9.3181 
 147   2.0000      -0.339274        -9.2321 
 148   2.0000      -0.338273        -9.2049 
 149   2.0000      -0.337898        -9.1947 
 150   2.0000      -0.336397        -9.1538 
 151   2.0000      -0.334075        -9.0906 
 152   2.0000      -0.333259        -9.0684 
 153   2.0000      -0.332854        -9.0574 
 154   2.0000      -0.331673        -9.0253 
 155   2.0000      -0.331356        -9.0166 
 156   2.0000      -0.329225        -8.9587 
 157   2.0000      -0.327003        -8.8982 
 158   2.0000      -0.323697        -8.8082 
 159   2.0000      -0.320803        -8.7295 
 160   2.0000      -0.316255        -8.6057 
 161   2.0000      -0.313772        -8.5382 
 162   2.0000      -0.310650        -8.4532 
 163   2.0000      -0.299166        -8.1407 
 164   2.0000      -0.298436        -8.1208 
 165   0.0000      -0.043221        -1.1761 
 166   0.0000      -0.026830        -0.7301 
 167   0.0000      -0.021608        -0.5880 
 168   0.0000      -0.017877        -0.4865 
 169   0.0000      -0.003865        -0.1052 
 170   0.0000      -0.002447        -0.0666 
 171   0.0000       0.001683         0.0458 
 172   0.0000       0.006526         0.1776 
 173   0.0000       0.009558         0.2601 
 174   0.0000       0.025080         0.6825 
 175   0.0000       0.026535         0.7221 
 176   0.0000       0.029144         0.7931 
 177   0.0000       0.032992         0.8978 
 178   0.0000       0.034656         0.9430 
 179   0.0000       0.037184         1.0118 
 180   0.0000       0.038022         1.0346 
 181   0.0000       0.042648         1.1605 
 182   0.0000       0.044452         1.2096 
 183   0.0000       0.050687         1.3793 
 184   0.0000       0.051905         1.4124 
 185   0.0000       0.054015         1.4698 
 186   0.0000       0.059785         1.6268 
 187   0.0000       0.060209         1.6384 
 188   0.0000       0.065189         1.7739 
 189   0.0000       0.067482         1.8363 
 190   0.0000       0.068585         1.8663 
 191   0.0000       0.070120         1.9081 
 192   0.0000       0.073320         1.9951 
 193   0.0000       0.075654         2.0587 
 194   0.0000       0.079108         2.1526 
 195   0.0000       0.080722         2.1966 
 196   0.0000       0.083341         2.2678 
 197   0.0000       0.086437         2.3521 
 198   0.0000       0.088929         2.4199 
 199   0.0000       0.089422         2.4333 
 200   0.0000       0.092242         2.5100 
 201   0.0000       0.094003         2.5580 
 202   0.0000       0.094770         2.5788 
 203   0.0000       0.096833         2.6350 
 204   0.0000       0.098757         2.6873 
 205   0.0000       0.101714         2.7678 
 206   0.0000       0.103833         2.8254 
 207   0.0000       0.104021         2.8305 
 208   0.0000       0.108683         2.9574 
 209   0.0000       0.110062         2.9950 
 210   0.0000       0.110763         3.0140 
 211   0.0000       0.112677         3.0661 
 212   0.0000       0.113384         3.0853 
 213   0.0000       0.114892         3.1264 
 214   0.0000       0.116228         3.1627 
 215   0.0000       0.118424         3.2225 
 216   0.0000       0.119572         3.2537 
 217   0.0000       0.122460         3.3323 
 218   0.0000       0.125799         3.4232 
 219   0.0000       0.127839         3.4787 
 220   0.0000       0.128723         3.5027 
 221   0.0000       0.129741         3.5304 
 222   0.0000       0.132170         3.5965 
 223   0.0000       0.133353         3.6287 
 224   0.0000       0.134642         3.6638 
 225   0.0000       0.135768         3.6944 
 226   0.0000       0.137064         3.7297 
 227   0.0000       0.137986         3.7548 
 228   0.0000       0.140670         3.8278 
 229   0.0000       0.142445         3.8761 
 230   0.0000       0.142925         3.8892 
 231   0.0000       0.144171         3.9231 
 232   0.0000       0.144993         3.9455 
 233   0.0000       0.147912         4.0249 
 234   0.0000       0.148993         4.0543 
 235   0.0000       0.151176         4.1137 
 236   0.0000       0.151499         4.1225 
 237   0.0000       0.154033         4.1915 
 238   0.0000       0.155071         4.2197 
 239   0.0000       0.157670         4.2904 
 240   0.0000       0.158093         4.3019 
 241   0.0000       0.159199         4.3320 
 242   0.0000       0.160299         4.3619 
 243   0.0000       0.162895         4.4326 
 244   0.0000       0.163348         4.4449 
 245   0.0000       0.165131         4.4934 
 246   0.0000       0.167411         4.5555 
 247   0.0000       0.168859         4.5949 
 248   0.0000       0.169641         4.6162 
 249   0.0000       0.170435         4.6378 
 250   0.0000       0.172460         4.6929 
 251   0.0000       0.173415         4.7189 
 252   0.0000       0.174844         4.7577 
 253   0.0000       0.175831         4.7846 
 254   0.0000       0.177070         4.8183 
 255   0.0000       0.177676         4.8348 
 256   0.0000       0.178845         4.8666 
 257   0.0000       0.181337         4.9344 
 258   0.0000       0.182789         4.9740 
 259   0.0000       0.185423         5.0456 
 260   0.0000       0.186843         5.0843 
 261   0.0000       0.188592         5.1318 
 262   0.0000       0.190646         5.1877 
 263   0.0000       0.191579         5.2131 
 264   0.0000       0.192344         5.2339 
 265   0.0000       0.194429         5.2907 
 266   0.0000       0.195215         5.3121 
 267   0.0000       0.196191         5.3386 
 268   0.0000       0.197041         5.3618 
 269   0.0000       0.198100         5.3906 
 270   0.0000       0.200455         5.4546 
 271   0.0000       0.201604         5.4859 
 272   0.0000       0.202807         5.5186 
 273   0.0000       0.205166         5.5829 
 274   0.0000       0.205864         5.6019 
 275   0.0000       0.207145         5.6367 
 276   0.0000       0.209483         5.7003 
 277   0.0000       0.211655         5.7594 
 278   0.0000       0.213252         5.8029 
 279   0.0000       0.213637         5.8133 
 280   0.0000       0.215349         5.8599 
 281   0.0000       0.216388         5.8882 
 282   0.0000       0.218578         5.9478 
 283   0.0000       0.219741         5.9794 
 284   0.0000       0.220648         6.0041 
 285   0.0000       0.222589         6.0569 
 286   0.0000       0.223835         6.0908 
 287   0.0000       0.225696         6.1415 
 288   0.0000       0.227606         6.1935 
 289   0.0000       0.228446         6.2163 
 290   0.0000       0.230565         6.2740 
 291   0.0000       0.231847         6.3089 
 292   0.0000       0.233649         6.3579 
 293   0.0000       0.235926         6.4199 
 294   0.0000       0.237068         6.4510 
 295   0.0000       0.239301         6.5117 
 296   0.0000       0.242006         6.5853 
 297   0.0000       0.242398         6.5960 
 298   0.0000       0.243688         6.6311 
 299   0.0000       0.244803         6.6614 
 300   0.0000       0.247539         6.7359 
 301   0.0000       0.248408         6.7595 
 302   0.0000       0.251297         6.8381 
 303   0.0000       0.253506         6.8982 
 304   0.0000       0.255167         6.9435 
 305   0.0000       0.255313         6.9474 
 306   0.0000       0.257501         7.0069 
 307   0.0000       0.258686         7.0392 
 308   0.0000       0.261127         7.1056 
 309   0.0000       0.262023         7.1300 
 310   0.0000       0.263817         7.1788 
 311   0.0000       0.265388         7.2216 
 312   0.0000       0.268084         7.2949 
 313   0.0000       0.270371         7.3572 
 314   0.0000       0.271456         7.3867 
 315   0.0000       0.273691         7.4475 
 316   0.0000       0.273940         7.4543 
 317   0.0000       0.275471         7.4959 
 318   0.0000       0.276282         7.5180 
 319   0.0000       0.278711         7.5841 
 320   0.0000       0.282205         7.6792 
 321   0.0000       0.283894         7.7251 
 322   0.0000       0.285599         7.7716 
 323   0.0000       0.286066         7.7843 
 324   0.0000       0.288678         7.8553 
 325   0.0000       0.290415         7.9026 
 326   0.0000       0.291946         7.9443 
 327   0.0000       0.296028         8.0553 
 328   0.0000       0.296931         8.0799 
 329   0.0000       0.299353         8.1458 
 330   0.0000       0.301054         8.1921 
 331   0.0000       0.303019         8.2456 
 332   0.0000       0.304125         8.2757 
 333   0.0000       0.307698         8.3729 
 334   0.0000       0.309420         8.4198 
 335   0.0000       0.309994         8.4354 
 336   0.0000       0.313406         8.5282 
 337   0.0000       0.314069         8.5463 
 338   0.0000       0.317233         8.6324 
 339   0.0000       0.317714         8.6454 
 340   0.0000       0.320986         8.7345 
 341   0.0000       0.323526         8.8036 
 342   0.0000       0.325622         8.8606 
 343   0.0000       0.327813         8.9203 
 344   0.0000       0.329557         8.9677 
 345   0.0000       0.331980         9.0336 
 346   0.0000       0.336896         9.1674 
 347   0.0000       0.339180         9.2296 
 348   0.0000       0.339408         9.2358 
 349   0.0000       0.344146         9.3647 
 350   0.0000       0.346034         9.4161 
 351   0.0000       0.347705         9.4615 
 352   0.0000       0.351606         9.5677 
 353   0.0000       0.352982         9.6051 
 354   0.0000       0.357663         9.7325 
 355   0.0000       0.358424         9.7532 
 356   0.0000       0.361641         9.8407 
 357   0.0000       0.363850         9.9009 
 358   0.0000       0.365561         9.9474 
 359   0.0000       0.366130         9.9629 
 360   0.0000       0.369289        10.0489 
 361   0.0000       0.372909        10.1474 
 362   0.0000       0.373909        10.1746 
 363   0.0000       0.377443        10.2708 
 364   0.0000       0.380347        10.3498 
 365   0.0000       0.381981        10.3942 
 366   0.0000       0.383643        10.4395 
 367   0.0000       0.387430        10.5425 
 368   0.0000       0.391821        10.6620 
 369   0.0000       0.395067        10.7503 
 370   0.0000       0.396395        10.7865 
 371   0.0000       0.398451        10.8424 
 372   0.0000       0.400491        10.8979 
 373   0.0000       0.404651        11.0111 
 374   0.0000       0.406675        11.0662 
 375   0.0000       0.407500        11.0886 
 376   0.0000       0.409028        11.1302 
 377   0.0000       0.411156        11.1881 
 378   0.0000       0.413920        11.2633 
 379   0.0000       0.416073        11.3219 
 380   0.0000       0.421560        11.4712 
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 1269   0.0000       2.507431        68.2307 
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 1700   0.0000       4.195086       114.1541 
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 1706   0.0000       4.211250       114.5939 
 1707   0.0000       4.213414       114.6528 
 1708   0.0000       4.219256       114.8118 
 1709   0.0000       4.220477       114.8450 
 1710   0.0000       4.221982       114.8860 
 1711   0.0000       4.225039       114.9692 
 1712   0.0000       4.227674       115.0409 
 1713   0.0000       4.231436       115.1432 
 1714   0.0000       4.232683       115.1771 
 1715   0.0000       4.236125       115.2708 
 1716   0.0000       4.240519       115.3904 
 1717   0.0000       4.241869       115.4271 
 1718   0.0000       4.243921       115.4830 
 1719   0.0000       4.246129       115.5430 
 1720   0.0000       4.253024       115.7307 
 1721   0.0000       4.256018       115.8121 
 1722   0.0000       4.257783       115.8602 
 1723   0.0000       4.259590       115.9093 
 1724   0.0000       4.262034       115.9758 
 1725   0.0000       4.266926       116.1089 
 1726   0.0000       4.267798       116.1327 
 1727   0.0000       4.270639       116.2100 
 1728   0.0000       4.272683       116.2656 
 1729   0.0000       4.278987       116.4371 
 1730   0.0000       4.280814       116.4869 
 1731   0.0000       4.286172       116.6327 
 1732   0.0000       4.290206       116.7424 
 1733   0.0000       4.292954       116.8172 
 1734   0.0000       4.298138       116.9583 
 1735   0.0000       4.303596       117.1068 
 1736   0.0000       4.304841       117.1407 
 1737   0.0000       4.307978       117.2260 
 1738   0.0000       4.311786       117.3297 
 1739   0.0000       4.315258       117.4241 
 1740   0.0000       4.317215       117.4774 
 1741   0.0000       4.319856       117.5493 
 1742   0.0000       4.322030       117.6084 
 1743   0.0000       4.327673       117.7620 
 1744   0.0000       4.330651       117.8430 
 1745   0.0000       4.333458       117.9194 
 1746   0.0000       4.339272       118.0776 
 1747   0.0000       4.340609       118.1140 
 1748   0.0000       4.341857       118.1479 
 1749   0.0000       4.347799       118.3096 
 1750   0.0000       4.348464       118.3277 
 1751   0.0000       4.353586       118.4671 
 1752   0.0000       4.355110       118.5086 
 1753   0.0000       4.359966       118.6407 
 1754   0.0000       4.364168       118.7550 
 1755   0.0000       4.367542       118.8469 
 1756   0.0000       4.369143       118.8904 
 1757   0.0000       4.380350       119.1954 
 1758   0.0000       4.384980       119.3214 
 1759   0.0000       4.389522       119.4450 
 1760   0.0000       4.393440       119.5516 
 1761   0.0000       4.395899       119.6185 
 1762   0.0000       4.400001       119.7301 
 1763   0.0000       4.403862       119.8352 
 1764   0.0000       4.412566       120.0720 
 1765   0.0000       4.416597       120.1817 
 1766   0.0000       4.422492       120.3421 
 1767   0.0000       4.428961       120.5182 
 1768   0.0000       4.435034       120.6834 
 1769   0.0000       4.438584       120.7800 
 1770   0.0000       4.440066       120.8203 
 1771   0.0000       4.441482       120.8589 
 1772   0.0000       4.447795       121.0307 
 1773   0.0000       4.454373       121.2097 
 1774   0.0000       4.461181       121.3949 
 1775   0.0000       4.463088       121.4468 
 1776   0.0000       4.466350       121.5356 
 1777   0.0000       4.474001       121.7438 
 1778   0.0000       4.484882       122.0398 
 1779   0.0000       4.485397       122.0538 
 1780   0.0000       4.492122       122.2369 
 1781   0.0000       4.493964       122.2870 
 1782   0.0000       4.496861       122.3658 
 1783   0.0000       4.500827       122.4737 
 1784   0.0000       4.507515       122.6557 
 1785   0.0000       4.516796       122.9083 
 1786   0.0000       4.517710       122.9331 
 1787   0.0000       4.527948       123.2117 
 1788   0.0000       4.536369       123.4409 
 1789   0.0000       4.541691       123.5857 
 1790   0.0000       4.548205       123.7630 
 1791   0.0000       4.551096       123.8416 
 1792   0.0000       4.562583       124.1542 
 1793   0.0000       4.564822       124.2151 
 1794   0.0000       4.570010       124.3563 
 1795   0.0000       4.575388       124.5026 
 1796   0.0000       4.579988       124.6278 
 1797   0.0000       4.592319       124.9634 
 1798   0.0000       4.594686       125.0278 
 1799   0.0000       4.597368       125.1007 
 1800   0.0000       4.601360       125.2094 
 1801   0.0000       4.612793       125.5205 
 1802   0.0000       4.613709       125.5454 
 1803   0.0000       4.618656       125.6800 
 1804   0.0000       4.623385       125.8087 
 1805   0.0000       4.625637       125.8700 
 1806   0.0000       4.634135       126.1012 
 1807   0.0000       4.637451       126.1915 
 1808   0.0000       4.643709       126.3618 
 1809   0.0000       4.650368       126.5429 
 1810   0.0000       4.656482       126.7093 
 1811   0.0000       4.662166       126.8640 
 1812   0.0000       4.669196       127.0553 
 1813   0.0000       4.674789       127.2075 
 1814   0.0000       4.678374       127.3050 
 1815   0.0000       4.683261       127.4380 
 1816   0.0000       4.686405       127.5236 
 1817   0.0000       4.690225       127.6275 
 1818   0.0000       4.692021       127.6764 
 1819   0.0000       4.700212       127.8993 
 1820   0.0000       4.703454       127.9875 
 1821   0.0000       4.706457       128.0692 
 1822   0.0000       4.707066       128.0858 
 1823   0.0000       4.710556       128.1808 
 1824   0.0000       4.713741       128.2674 
 1825   0.0000       4.720483       128.4509 
 1826   0.0000       4.723443       128.5314 
 1827   0.0000       4.725014       128.5742 
 1828   0.0000       4.729956       128.7086 
 1829   0.0000       4.731500       128.7507 
 1830   0.0000       4.734248       128.8254 
 1831   0.0000       4.738986       128.9544 
 1832   0.0000       4.739756       128.9753 
 1833   0.0000       4.740385       128.9924 
 1834   0.0000       4.748542       129.2144 
 1835   0.0000       4.751922       129.3064 
 1836   0.0000       4.753906       129.3604 
 1837   0.0000       4.757485       129.4577 
 1838   0.0000       4.758208       129.4774 
 1839   0.0000       4.764986       129.6619 
 1840   0.0000       4.766871       129.7132 
 1841   0.0000       4.769272       129.7785 
 1842   0.0000       4.770160       129.8026 
 1843   0.0000       4.772652       129.8705 
 1844   0.0000       4.776209       129.9673 
 1845   0.0000       4.778265       130.0232 
 1846   0.0000       4.780109       130.0734 
 1847   0.0000       4.781249       130.1044 
 1848   0.0000       4.786461       130.2462 
 1849   0.0000       4.790642       130.3600 
 1850   0.0000       4.791486       130.3830 
 1851   0.0000       4.795055       130.4801 
 1852   0.0000       4.797725       130.5527 
 1853   0.0000       4.799580       130.6032 
 1854   0.0000       4.801614       130.6586 
 1855   0.0000       4.804434       130.7353 
 1856   0.0000       4.807555       130.8202 
 1857   0.0000       4.808238       130.8388 
 1858   0.0000       4.808720       130.8519 
 1859   0.0000       4.816149       131.0541 
 1860   0.0000       4.816777       131.0712 
 1861   0.0000       4.819308       131.1400 
 1862   0.0000       4.823429       131.2522 
 1863   0.0000       4.825685       131.3136 
 1864   0.0000       4.828369       131.3866 
 1865   0.0000       4.831594       131.4744 
 1866   0.0000       4.832898       131.5098 
 1867   0.0000       4.840453       131.7154 
 1868   0.0000       4.843606       131.8012 
 1869   0.0000       4.847085       131.8959 
 1870   0.0000       4.850804       131.9971 
 1871   0.0000       4.852828       132.0522 
 1872   0.0000       4.857640       132.1831 
 1873   0.0000       4.859123       132.2235 
 1874   0.0000       4.861126       132.2780 
 1875   0.0000       4.863542       132.3437 
 1876   0.0000       4.864687       132.3749 
 1877   0.0000       4.870356       132.5291 
 1878   0.0000       4.870977       132.5460 
 1879   0.0000       4.874477       132.6413 
 1880   0.0000       4.876190       132.6879 
 1881   0.0000       4.879008       132.7646 
 1882   0.0000       4.879792       132.7859 
 1883   0.0000       4.884511       132.9143 
 1884   0.0000       4.887232       132.9884 
 1885   0.0000       4.889836       133.0592 
 1886   0.0000       4.892986       133.1449 
 1887   0.0000       4.896647       133.2445 
 1888   0.0000       4.897355       133.2638 
 1889   0.0000       4.900584       133.3517 
 1890   0.0000       4.904236       133.4511 
 1891   0.0000       4.908877       133.5773 
 1892   0.0000       4.910583       133.6238 
 1893   0.0000       4.913555       133.7046 
 1894   0.0000       4.916174       133.7759 
 1895   0.0000       4.920623       133.8970 
 1896   0.0000       4.921729       133.9271 
 1897   0.0000       4.926211       134.0490 
 1898   0.0000       4.929848       134.1480 
 1899   0.0000       4.933207       134.2394 
 1900   0.0000       4.936155       134.3196 
 1901   0.0000       4.938832       134.3925 
 1902   0.0000       4.942206       134.4843 
 1903   0.0000       4.943859       134.5292 
 1904   0.0000       4.949423       134.6806 
 1905   0.0000       4.951945       134.7493 
 1906   0.0000       4.959902       134.9658 
 1907   0.0000       4.963972       135.0765 
 1908   0.0000       4.967416       135.1703 
 1909   0.0000       4.969653       135.2311 
 1910   0.0000       4.973472       135.3351 
 1911   0.0000       4.975861       135.4001 
 1912   0.0000       4.984427       135.6332 
 1913   0.0000       4.987616       135.7199 
 1914   0.0000       4.991476       135.8250 
 1915   0.0000       4.993665       135.8845 
 1916   0.0000       4.996987       135.9749 
 1917   0.0000       4.998952       136.0284 
 1918   0.0000       5.002954       136.1373 
 1919   0.0000       5.007501       136.2610 
 1920   0.0000       5.009502       136.3155 
 1921   0.0000       5.013926       136.4359 
 1922   0.0000       5.017348       136.5290 
 1923   0.0000       5.023997       136.7099 
 1924   0.0000       5.025079       136.7394 
 1925   0.0000       5.027651       136.8093 
 1926   0.0000       5.033408       136.9660 
 1927   0.0000       5.036677       137.0550 
 1928   0.0000       5.039010       137.1184 
 1929   0.0000       5.050336       137.4266 
 1930   0.0000       5.051290       137.4526 
 1931   0.0000       5.056284       137.5885 
 1932   0.0000       5.060630       137.7067 
 1933   0.0000       5.061945       137.7425 
 1934   0.0000       5.063974       137.7977 
 1935   0.0000       5.066885       137.8770 
 1936   0.0000       5.068337       137.9165 
 1937   0.0000       5.071659       138.0069 
 1938   0.0000       5.074587       138.0865 
 1939   0.0000       5.078127       138.1829 
 1940   0.0000       5.080611       138.2505 
 1941   0.0000       5.086704       138.4163 
 1942   0.0000       5.098623       138.7406 
 1943   0.0000       5.101750       138.8257 
 1944   0.0000       5.108106       138.9986 
 1945   0.0000       5.117297       139.2487 
 1946   0.0000       5.127329       139.5217 
 1947   0.0000       5.128512       139.5539 
 1948   0.0000       5.135943       139.7561 
 1949   0.0000       5.142521       139.9351 
 1950   0.0000       5.144960       140.0015 
 1951   0.0000       5.147740       140.0771 
 1952   0.0000       5.153935       140.2457 
 1953   0.0000       5.154803       140.2693 
 1954   0.0000       5.155990       140.3016 
 1955   0.0000       5.163018       140.4929 
 1956   0.0000       5.172034       140.7382 
 1957   0.0000       5.177403       140.8843 
 1958   0.0000       5.178847       140.9236 
 1959   0.0000       5.192900       141.3060 
 1960   0.0000       5.196933       141.4157 
 1961   0.0000       5.198644       141.4623 
 1962   0.0000       5.204964       141.6343 
 1963   0.0000       5.206747       141.6828 
 1964   0.0000       5.213122       141.8563 
 1965   0.0000       5.217287       141.9696 
 1966   0.0000       5.222046       142.0991 
 1967   0.0000       5.224186       142.1573 
 1968   0.0000       5.232086       142.3723 
 1969   0.0000       5.234340       142.4336 
 1970   0.0000       5.241011       142.6152 
 1971   0.0000       5.253367       142.9514 
 1972   0.0000       5.253991       142.9684 
 1973   0.0000       5.258078       143.0796 
 1974   0.0000       5.266634       143.3124 
 1975   0.0000       5.271207       143.4368 
 1976   0.0000       5.280027       143.6768 
 1977   0.0000       5.288152       143.8979 
 1978   0.0000       5.292243       144.0093 
 1979   0.0000       5.297217       144.1446 
 1980   0.0000       5.304863       144.3527 
 1981   0.0000       5.312443       144.5589 
 1982   0.0000       5.318225       144.7163 
 1983   0.0000       5.319416       144.7487 
 1984   0.0000       5.330030       145.0375 
 1985   0.0000       5.334504       145.1592 
 1986   0.0000       5.343435       145.4023 
 1987   0.0000       5.352611       145.6520 
 1988   0.0000       5.356922       145.7693 
 1989   0.0000       5.362145       145.9114 
 1990   0.0000       5.372496       146.1930 
 1991   0.0000       5.375969       146.2876 
 1992   0.0000       5.377772       146.3366 
 1993   0.0000       5.390847       146.6924 
 1994   0.0000       5.405842       147.1004 
 1995   0.0000       5.407165       147.1364 
 1996   0.0000       5.436163       147.9255 
 1997   0.0000       5.439877       148.0266 
 1998   0.0000       5.451480       148.3423 
 1999   0.0000       5.456710       148.4846 
 2000   0.0000       5.461823       148.6238 
 2001   0.0000       5.464969       148.7094 
 2002   0.0000       5.471155       148.8777 
 2003   0.0000       5.488510       149.3500 
 2004   0.0000       5.501297       149.6979 
 2005   0.0000       5.502103       149.7198 
 2006   0.0000       5.511782       149.9832 
 2007   0.0000       5.520915       150.2317 
 2008   0.0000       5.523984       150.3152 
 2009   0.0000       5.540660       150.7690 
 2010   0.0000       5.544596       150.8761 
 2011   0.0000       5.549881       151.0200 
 2012   0.0000       5.561124       151.3259 
 2013   0.0000       5.576446       151.7428 
 2014   0.0000       5.579694       151.8312 
 2015   0.0000       5.595671       152.2659 
 2016   0.0000       5.615715       152.8114 
 2017   0.0000       5.617838       152.8691 
 2018   0.0000       5.627715       153.1379 
 2019   0.0000       5.632884       153.2786 
 2020   0.0000       5.636575       153.3790 
 2021   0.0000       5.646505       153.6492 
 2022   0.0000       5.651567       153.7869 
 2023   0.0000       5.653792       153.8475 
 2024   0.0000       5.677480       154.4921 
 2025   0.0000       5.686200       154.7294 
 2026   0.0000       5.691291       154.8679 
 2027   0.0000       5.696687       155.0147 
 2028   0.0000       5.702753       155.1798 
 2029   0.0000       5.706023       155.2688 
 2030   0.0000       5.713697       155.4776 
 2031   0.0000       5.716602       155.5566 
 2032   0.0000       5.719693       155.6408 
 2033   0.0000       5.727183       155.8446 
 2034   0.0000       5.743756       156.2955 
 2035   0.0000       5.761156       156.7690 
 2036   0.0000       5.768759       156.9759 
 2037   0.0000       5.785353       157.4275 
 2038   0.0000       5.792978       157.6349 
 2039   0.0000       5.800988       157.8529 
 2040   0.0000       5.813007       158.1800 
 2041   0.0000       5.820858       158.3936 
 2042   0.0000       5.830442       158.6544 
 2043   0.0000       5.833143       158.7279 
 2044   0.0000       5.848126       159.1356 
 2045   0.0000       5.851045       159.2150 
 2046   0.0000       5.856483       159.3630 
 2047   0.0000       5.863636       159.5577 
 2048   0.0000       5.874176       159.8444 
 2049   0.0000       5.881730       160.0500 
 2050   0.0000       5.890272       160.2825 
 2051   0.0000       5.921974       161.1451 
 2052   0.0000       5.928172       161.3138 
 2053   0.0000       5.939233       161.6147 
 2054   0.0000       5.953326       161.9982 
 2055   0.0000       5.963603       162.2779 
 2056   0.0000       5.980364       162.7340 
 2057   0.0000       5.991409       163.0345 
 2058   0.0000       6.006220       163.4375 
 2059   0.0000       6.006608       163.4481 
 2060   0.0000       6.011961       163.5938 
 2061   0.0000       6.016536       163.7183 
 2062   0.0000       6.019123       163.7887 
 2063   0.0000       6.020616       163.8293 
 2064   0.0000       6.030056       164.0862 
 2065   0.0000       6.032302       164.1473 
 2066   0.0000       6.034021       164.1941 
 2067   0.0000       6.034885       164.2176 
 2068   0.0000       6.041278       164.3915 
 2069   0.0000       6.045786       164.5142 
 2070   0.0000       6.047281       164.5549 
 2071   0.0000       6.048635       164.5917 
 2072   0.0000       6.053030       164.7113 
 2073   0.0000       6.058220       164.8525 
 2074   0.0000       6.059631       164.8909 
 2075   0.0000       6.064406       165.0209 
 2076   0.0000       6.067008       165.0917 
 2077   0.0000       6.070669       165.1913 
 2078   0.0000       6.072016       165.2280 
 2079   0.0000       6.080069       165.4471 
 2080   0.0000       6.082519       165.5137 
 2081   0.0000       6.087614       165.6524 
 2082   0.0000       6.093009       165.7992 
 2083   0.0000       6.095131       165.8570 
 2084   0.0000       6.099195       165.9675 
 2085   0.0000       6.101254       166.0236 
 2086   0.0000       6.104278       166.1058 
 2087   0.0000       6.108610       166.2237 
 2088   0.0000       6.112219       166.3219 
 2089   0.0000       6.116756       166.4454 
 2090   0.0000       6.122312       166.5966 
 2091   0.0000       6.123484       166.6285 
 2092   0.0000       6.129937       166.8041 
 2093   0.0000       6.134593       166.9308 
 2094   0.0000       6.136459       166.9815 
 2095   0.0000       6.142872       167.1561 
 2096   0.0000       6.143788       167.1810 
 2097   0.0000       6.148290       167.3035 
 2098   0.0000       6.154097       167.4615 
 2099   0.0000       6.159442       167.6069 
 2100   0.0000       6.172533       167.9632 
 2101   0.0000       6.174215       168.0089 
 2102   0.0000       6.180912       168.1912 
 2103   0.0000       6.184428       168.2868 
 2104   0.0000       6.193396       168.5309 
 2105   0.0000       6.195258       168.5816 
 2106   0.0000       6.209834       168.9782 
 2107   0.0000       6.215183       169.1237 
 2108   0.0000       6.222081       169.3114 
 2109   0.0000       6.233048       169.6099 
 2110   0.0000       6.236373       169.7003 
 2111   0.0000       6.245744       169.9553 
 2112   0.0000       6.248165       170.0212 
 2113   0.0000       6.255399       170.2181 
 2114   0.0000       6.261448       170.3827 
 2115   0.0000       6.273565       170.7124 
 2116   0.0000       6.283173       170.9738 
 2117   0.0000       6.284793       171.0179 
 2118   0.0000       6.294333       171.2775 
 2119   0.0000       6.297701       171.3692 
 2120   0.0000       6.305653       171.5855 
 2121   0.0000       6.310559       171.7190 
 2122   0.0000       6.312723       171.7779 
 2123   0.0000       6.324629       172.1019 
 2124   0.0000       6.328960       172.2198 
 2125   0.0000       6.333732       172.3496 
 2126   0.0000       6.337256       172.4455 
 2127   0.0000       6.341998       172.5745 
 2128   0.0000       6.348131       172.7414 
 2129   0.0000       6.358077       173.0121 
 2130   0.0000       6.361262       173.0988 
 2131   0.0000       6.363897       173.1705 
 2132   0.0000       6.369808       173.3313 
 2133   0.0000       6.380093       173.6112 
 2134   0.0000       6.384064       173.7192 
 2135   0.0000       6.395754       174.0373 
 2136   0.0000       6.406040       174.3172 
 2137   0.0000       6.409488       174.4110 
 2138   0.0000       6.424352       174.8155 
 2139   0.0000       6.425338       174.8423 
 2140   0.0000       6.438073       175.1889 
 2141   0.0000       6.444568       175.3656 
 2142   0.0000       6.456926       175.7019 
 2143   0.0000       6.458046       175.7324 
 2144   0.0000       6.470052       176.0591 
 2145   0.0000       6.476169       176.2255 
 2146   0.0000       6.478282       176.2830 
 2147   0.0000       6.482337       176.3934 
 2148   0.0000       6.499468       176.8595 
 2149   0.0000       6.505605       177.0265 
 2150   0.0000       6.515315       177.2907 
 2151   0.0000       6.525580       177.5701 
 2152   0.0000       6.526762       177.6022 
 2153   0.0000       6.540823       177.9848 
 2154   0.0000       6.546417       178.1371 
 2155   0.0000       6.549897       178.2318 
 2156   0.0000       6.559671       178.4977 
 2157   0.0000       6.560957       178.5327 
 2158   0.0000       6.568071       178.7263 
 2159   0.0000       6.570161       178.7832 
 2160   0.0000       6.573837       178.8832 
 2161   0.0000       6.577357       178.9790 
 2162   0.0000       6.582991       179.1323 
 2163   0.0000       6.584565       179.1751 
 2164   0.0000       6.587986       179.2682 
 2165   0.0000       6.590841       179.3459 
 2166   0.0000       6.591917       179.3752 
 2167   0.0000       6.593652       179.4224 
 2168   0.0000       6.594621       179.4488 
 2169   0.0000       6.596618       179.5031 
 2170   0.0000       6.597749       179.5339 
 2171   0.0000       6.599858       179.5913 
 2172   0.0000       6.600491       179.6085 
 2173   0.0000       6.605750       179.7516 
 2174   0.0000       6.607388       179.7962 
 2175   0.0000       6.608582       179.8287 
 2176   0.0000       6.613584       179.9648 
 2177   0.0000       6.615093       180.0058 
 2178   0.0000       6.615925       180.0285 
 2179   0.0000       6.618899       180.1094 
 2180   0.0000       6.621905       180.1912 
 2181   0.0000       6.625307       180.2838 
 2182   0.0000       6.627619       180.3467 
 2183   0.0000       6.630501       180.4251 
 2184   0.0000       6.630902       180.4360 
 2185   0.0000       6.632568       180.4814 
 2186   0.0000       6.636663       180.5928 
 2187   0.0000       6.638339       180.6384 
 2188   0.0000       6.640437       180.6955 
 2189   0.0000       6.642568       180.7535 
 2190   0.0000       6.643093       180.7678 
 2191   0.0000       6.644839       180.8153 
 2192   0.0000       6.648998       180.9284 
 2193   0.0000       6.649720       180.9481 
 2194   0.0000       6.651964       181.0091 
 2195   0.0000       6.653196       181.0427 
 2196   0.0000       6.654871       181.0882 
 2197   0.0000       6.657064       181.1479 
 2198   0.0000       6.657785       181.1675 
 2199   0.0000       6.659313       181.2091 
 2200   0.0000       6.662756       181.3028 
 2201   0.0000       6.663180       181.3144 
 2202   0.0000       6.666322       181.3999 
 2203   0.0000       6.667369       181.4283 
 2204   0.0000       6.669226       181.4789 
 2205   0.0000       6.670570       181.5154 
 2206   0.0000       6.671347       181.5366 
 2207   0.0000       6.673309       181.5900 
 2208   0.0000       6.675759       181.6566 
 2209   0.0000       6.679956       181.7709 
 2210   0.0000       6.680836       181.7948 
 2211   0.0000       6.682829       181.8490 
 2212   0.0000       6.684248       181.8876 
 2213   0.0000       6.686262       181.9425 
 2214   0.0000       6.689190       182.0221 
 2215   0.0000       6.694617       182.1698 
 2216   0.0000       6.695400       182.1911 
 2217   0.0000       6.695798       182.2019 
 2218   0.0000       6.698099       182.2646 
 2219   0.0000       6.698682       182.2804 
 2220   0.0000       6.703012       182.3982 
 2221   0.0000       6.704030       182.4259 
 2222   0.0000       6.706521       182.4937 
 2223   0.0000       6.708466       182.5466 
 2224   0.0000       6.712302       182.6510 
 2225   0.0000       6.714378       182.7075 
 2226   0.0000       6.716068       182.7535 
 2227   0.0000       6.718939       182.8316 
 2228   0.0000       6.720657       182.8784 
 2229   0.0000       6.723709       182.9614 
 2230   0.0000       6.724810       182.9914 
 2231   0.0000       6.728309       183.0866 
 2232   0.0000       6.731156       183.1641 
 2233   0.0000       6.733157       183.2185 
 2234   0.0000       6.735070       183.2706 
 2235   0.0000       6.737014       183.3235 
 2236   0.0000       6.738694       183.3692 
 2237   0.0000       6.739448       183.3897 
 2238   0.0000       6.743649       183.5040 
 2239   0.0000       6.744363       183.5235 
 2240   0.0000       6.748124       183.6258 
 2241   0.0000       6.748988       183.6493 
 2242   0.0000       6.751269       183.7114 
 2243   0.0000       6.752627       183.7483 
 2244   0.0000       6.753829       183.7810 
 2245   0.0000       6.758052       183.8960 
 2246   0.0000       6.760097       183.9516 
 2247   0.0000       6.761392       183.9868 
 2248   0.0000       6.762144       184.0073 
 2249   0.0000       6.764150       184.0619 
 2250   0.0000       6.766204       184.1178 
 2251   0.0000       6.768246       184.1733 
 2252   0.0000       6.774214       184.3357 
 2253   0.0000       6.778246       184.4455 
 2254   0.0000       6.781056       184.5219 
 2255   0.0000       6.783281       184.5825 
 2256   0.0000       6.784357       184.6117 
 2257   0.0000       6.789815       184.7603 
 2258   0.0000       6.791719       184.8121 
 2259   0.0000       6.792247       184.8264 
 2260   0.0000       6.797151       184.9599 
 2261   0.0000       6.797693       184.9746 
 2262   0.0000       6.800535       185.0520 
 2263   0.0000       6.801521       185.0788 
 2264   0.0000       6.803664       185.1371 
 2265   0.0000       6.804412       185.1575 
 2266   0.0000       6.811127       185.3402 
 2267   0.0000       6.811786       185.3581 
 2268   0.0000       6.812959       185.3901 
 2269   0.0000       6.814186       185.4234 
 2270   0.0000       6.816680       185.4913 
 2271   0.0000       6.821212       185.6146 
 2272   0.0000       6.822378       185.6464 
 2273   0.0000       6.825260       185.7248 
 2274   0.0000       6.829473       185.8394 
 2275   0.0000       6.830718       185.8733 
 2276   0.0000       6.834547       185.9775 
 2277   0.0000       6.835657       186.0077 
 2278   0.0000       6.838534       186.0860 
 2279   0.0000       6.841379       186.1634 
 2280   0.0000       6.844548       186.2496 
 2281   0.0000       6.846947       186.3149 
 2282   0.0000       6.849541       186.3855 
 2283   0.0000       6.853218       186.4856 
 2284   0.0000       6.859136       186.6466 
 2285   0.0000       6.861771       186.7183 
 2286   0.0000       6.863703       186.7708 
 2287   0.0000       6.865124       186.8095 
 2288   0.0000       6.868818       186.9100 
 2289   0.0000       6.871147       186.9734 
 2290   0.0000       6.874368       187.0611 
 2291   0.0000       6.876707       187.1247 
 2292   0.0000       6.878617       187.1767 
 2293   0.0000       6.880111       187.2173 
 2294   0.0000       6.883012       187.2963 
 2295   0.0000       6.885421       187.3618 
 2296   0.0000       6.889181       187.4642 
 2297   0.0000       6.891380       187.5240 
 2298   0.0000       6.895976       187.6490 
 2299   0.0000       6.899290       187.7392 
 2300   0.0000       6.903138       187.8439 
 2301   0.0000       6.906784       187.9431 
 2302   0.0000       6.912109       188.0881 
 2303   0.0000       6.914975       188.1660 
 2304   0.0000       6.920105       188.3056 
 2305   0.0000       6.921855       188.3532 
 2306   0.0000       6.925094       188.4414 
 2307   0.0000       6.927386       188.5038 
 2308   0.0000       6.929607       188.5642 
 2309   0.0000       6.930201       188.5803 
 2310   0.0000       6.933854       188.6798 
 2311   0.0000       6.936392       188.7488 
 2312   0.0000       6.940005       188.8471 
 2313   0.0000       6.941894       188.8985 
 2314   0.0000       6.944963       188.9821 
 2315   0.0000       6.950659       189.1370 
 2316   0.0000       6.952837       189.1963 
 2317   0.0000       6.955198       189.2606 
 2318   0.0000       6.958449       189.3490 
 2319   0.0000       6.962041       189.4468 
 2320   0.0000       6.968357       189.6186 
 2321   0.0000       6.975919       189.8244 
 2322   0.0000       6.978179       189.8859 
 2323   0.0000       6.981309       189.9711 
 2324   0.0000       6.984750       190.0647 
 2325   0.0000       6.988346       190.1626 
 2326   0.0000       6.994265       190.3236 
 2327   0.0000       6.996835       190.3936 
 2328   0.0000       7.006247       190.6497 
 2329   0.0000       7.013767       190.8543 
 2330   0.0000       7.020525       191.0382 
 2331   0.0000       7.031608       191.3398 
 2332   0.0000       7.034266       191.4121 
 2333   0.0000       7.040109       191.5711 
 2334   0.0000       7.051972       191.8939 
 2335   0.0000       7.060280       192.1200 
 2336   0.0000       7.067115       192.3060 
 2337   0.0000       7.072145       192.4429 
 2338   0.0000       7.073508       192.4799 
 2339   0.0000       7.094718       193.0571 
 2340   0.0000       7.096759       193.1126 
 2341   0.0000       7.100825       193.2233 
 2342   0.0000       7.102846       193.2783 
 2343   0.0000       7.112908       193.5521 
 2344   0.0000       7.115177       193.6138 
 2345   0.0000       7.137006       194.2078 
 2346   0.0000       7.145534       194.4399 
 2347   0.0000       7.161059       194.8623 
 2348   0.0000       7.164335       194.9515 
 2349   0.0000       7.166422       195.0083 
 2350   0.0000       7.199083       195.8970 
 2351   0.0000       7.200748       195.9423 
 2352   0.0000       7.207282       196.1201 
 2353   0.0000       7.212079       196.2507 
 2354   0.0000       7.219998       196.4661 
 2355   0.0000       7.224871       196.5987 
 2356   0.0000       7.232149       196.7968 
 2357   0.0000       7.241819       197.0599 
 2358   0.0000       7.243046       197.0933 
 2359   0.0000       7.249587       197.2713 
 2360   0.0000       7.257904       197.4976 
 2361   0.0000       7.266679       197.7364 
 2362   0.0000       7.272649       197.8988 
 2363   0.0000       7.285973       198.2614 
 2364   0.0000       7.293706       198.4718 
 2365   0.0000       7.300930       198.6684 
 2366   0.0000       7.308981       198.8875 
 2367   0.0000       7.311908       198.9671 
 2368   0.0000       7.315495       199.0647 
 2369   0.0000       7.319444       199.1722 
 2370   0.0000       7.325409       199.3345 
 2371   0.0000       7.330520       199.4736 
 2372   0.0000       7.336526       199.6370 
 2373   0.0000       7.337676       199.6683 
 2374   0.0000       7.339276       199.7119 
 2375   0.0000       7.345245       199.8743 
 2376   0.0000       7.348189       199.9544 
 2377   0.0000       7.353692       200.1041 
 2378   0.0000       7.357561       200.2094 
 2379   0.0000       7.361196       200.3083 
 2380   0.0000       7.373361       200.6394 
 2381   0.0000       7.378727       200.7854 
 2382   0.0000       7.380779       200.8412 
 2383   0.0000       7.382936       200.8999 
 2384   0.0000       7.387075       201.0125 
 2385   0.0000       7.389286       201.0727 
 2386   0.0000       7.395713       201.2476 
 2387   0.0000       7.399744       201.3573 
 2388   0.0000       7.403792       201.4674 
 2389   0.0000       7.409817       201.6314 
 2390   0.0000       7.414188       201.7503 
 2391   0.0000       7.418122       201.8574 
 2392   0.0000       7.422156       201.9671 
 2393   0.0000       7.431520       202.2219 
 2394   0.0000       7.436288       202.3517 
 2395   0.0000       7.445160       202.5931 
 2396   0.0000       7.445697       202.6077 
 2397   0.0000       7.450715       202.7443 
 2398   0.0000       7.457691       202.9341 
 2399   0.0000       7.461764       203.0449 
 2400   0.0000       7.463417       203.0899 
 2401   0.0000       7.465958       203.1591 
 2402   0.0000       7.480387       203.5517 
 2403   0.0000       7.483733       203.6427 
 2404   0.0000       7.492590       203.8837 
 2405   0.0000       7.506300       204.2568 
 2406   0.0000       7.510386       204.3680 
 2407   0.0000       7.513866       204.4627 
 2408   0.0000       7.529263       204.8817 
 2409   0.0000       7.533835       205.0061 
 2410   0.0000       7.551484       205.4863 
 2411   0.0000       7.553366       205.5375 
 2412   0.0000       7.557676       205.6548 
 2413   0.0000       7.566731       205.9012 
 2414   0.0000       7.579743       206.2553 
 2415   0.0000       7.588060       206.4816 
 2416   0.0000       7.592246       206.5955 
 2417   0.0000       7.596323       206.7064 
 2418   0.0000       7.638731       207.8604 
 2419   0.0000       7.642537       207.9640 
 2420   0.0000       7.669664       208.7022 
 2421   0.0000       7.690261       209.2626 
 2422   0.0000       7.699163       209.5049 
 2423   0.0000       7.712829       209.8768 
 2424   0.0000       8.002394       217.7562 
 2425   0.0000       8.037073       218.6999 
 2426   0.0000       8.061820       219.3733 
 2427   0.0000       8.068556       219.5566 
 2428   0.0000       8.074753       219.7252 
 2429   0.0000       8.109252       220.6640 
 2430   0.0000       8.112410       220.7499 
 2431   0.0000       8.113588       220.7819 
 2432   0.0000       8.122418       221.0222 
 2433   0.0000       8.147157       221.6954 
 2434   0.0000       8.168497       222.2761 
 2435   0.0000       8.177134       222.5111 
 2436   0.0000       8.182062       222.6452 
 2437   0.0000       8.200170       223.1380 
 2438   0.0000       8.212312       223.4684 
 2439   0.0000       8.218814       223.6453 
 2440   0.0000       8.234725       224.0783 
 2441   0.0000       8.237863       224.1636 
 2442   0.0000       8.238889       224.1916 
 2443   0.0000       8.271246       225.0721 
 2444   0.0000       8.287684       225.5193 
 2445   0.0000       8.291336       225.6187 
 2446   0.0000       8.298324       225.8089 
 2447   0.0000       8.316248       226.2966 
 2448   0.0000       8.350003       227.2151 
 2449   0.0000       8.367276       227.6851 
 2450   0.0000       8.368494       227.7183 
 2451   0.0000       8.417027       229.0389 
 2452   0.0000       8.436252       229.5621 
 2453   0.0000       8.496409       231.1990 
 2454   0.0000      12.885244       350.6253 
 2455   0.0000      13.138432       357.5149 
 2456   0.0000      13.211783       359.5109 
 2457   0.0000      13.304230       362.0265 
 2458   0.0000      13.514232       367.7409 
 2459   0.0000      13.528822       368.1380 
 2460   0.0000      13.571721       369.3053 
 2461   0.0000      13.769838       374.6963 
 2462   0.0000      13.847635       376.8133 
 2463   0.0000      13.875946       377.5837 
 2464   0.0000      13.896297       378.1375 
 2465   0.0000      13.908078       378.4580 
 2466   0.0000      13.920794       378.8041 
 2467   0.0000      13.958430       379.8282 
 2468   0.0000      13.988678       380.6513 
 2469   0.0000      14.035191       381.9170 
 2470   0.0000      14.043806       382.1514 
 2471   0.0000      14.207169       386.5967 
 2472   0.0000      14.363027       390.8378 
 2473   0.0000      14.429853       392.6563 
 2474   0.0000      14.496690       394.4750 
 2475   0.0000      14.521892       395.1608 
 2476   0.0000      14.756405       401.5422 
 2477   0.0000      14.795207       402.5980 
 2478   0.0000      14.860675       404.3795 
 2479   0.0000      14.886587       405.0846 
 2480   0.0000      15.120179       411.4410 
 2481   0.0000      15.246697       414.8837 
 2482   0.0000      15.285233       415.9323 
 2483   0.0000      15.350234       417.7011 
 2484   0.0000      16.036016       436.3622 
 2485   0.0000      16.522214       449.5923 
 2486   0.0000      16.770447       456.3471 
 2487   0.0000      17.446290       474.7377 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.558733
   1 H :    0.231384
   2 H :    0.184648
   3 C :    0.326518
   4 H :    0.124741
   5 H :    0.110876
   6 C :   -0.212967
   7 H :    0.075024
   8 H :    0.173839
   9 C :   -0.386048
  10 H :    0.203067
  11 H :    0.267601
  12 O :   -0.529919
  13 H :    0.273740
  14 O :   -0.517314
  15 H :    0.226772
  16 O :   -0.631501
  17 H :    0.283958
  18 H :    0.316002
  19 O :   -0.692378
  20 H :    0.358774
  21 H :    0.319055
  22 O :   -0.486123
  23 H :    0.305063
  24 H :    0.204037
  25 O :   -0.501363
  26 H :    0.233716
  27 H :    0.235371
  28 O :   -0.414960
  29 H :    0.251140
  30 H :    0.195838
  31 O :   -0.630615
  32 H :    0.305533
  33 H :    0.356885
  34 O :   -0.446569
  35 H :    0.217916
  36 H :    0.209285
  37 O :   -0.567537
  38 H :    0.297743
  39 H :    0.263728
  40 O :   -0.560432
  41 H :    0.324484
  42 H :    0.225860
  43 O :   -0.749427
  44 H :    0.372721
  45 H :    0.304235
  46 O :   -0.579332
  47 H :    0.282918
  48 H :    0.286115
  49 O :   -0.604383
  50 H :    0.284874
  51 H :    0.320266
  52 O :   -0.496346
  53 H :    0.226464
  54 H :    0.265610
  55 O :   -0.618018
  56 H :    0.311592
  57 H :    0.330067
  58 O :   -0.621113
  59 H :    0.332612
  60 H :    0.286453
  61 O :   -0.506215
  62 H :    0.247522
  63 H :    0.262091
  64 O :   -0.658713
  65 H :    0.332042
  66 H :    0.341944
  67 O :   -0.522853
  68 H :    0.246143
  69 H :    0.305794
  70 O :   -0.513335
  71 H :    0.293976
  72 H :    0.239582
  73 O :   -0.548457
  74 H :    0.254854
  75 H :    0.303701
  76 O :   -0.521351
  77 H :    0.273799
  78 H :    0.232727
  79 O :   -0.571112
  80 H :    0.225818
  81 H :    0.310680
  82 O :   -0.527816
  83 H :    0.255351
  84 H :    0.325126
  85 O :   -0.486632
  86 H :    0.241757
  87 H :    0.262629
  88 O :   -0.615869
  89 H :    0.321544
  90 H :    0.312102
  91 O :   -0.712618
  92 H :    0.336608
  93 H :    0.353349
  94 O :   -0.500562
  95 H :    0.272108
  96 H :    0.231270
  97 O :   -0.522012
  98 H :    0.257778
  99 H :    0.265808
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.586083
   1 H :    0.155549
   2 H :    0.155789
   3 C :   -0.442769
   4 H :    0.157532
   5 H :    0.208850
   6 C :   -0.421296
   7 H :    0.215101
   8 H :    0.181246
   9 C :   -0.593348
  10 H :    0.133321
  11 H :    0.173072
  12 O :    0.249002
  13 H :   -0.051442
  14 O :    0.289103
  15 H :   -0.054267
  16 O :    0.274203
  17 H :   -0.122622
  18 H :   -0.121690
  19 O :    0.242985
  20 H :   -0.076004
  21 H :   -0.127473
  22 O :    0.288890
  23 H :   -0.120481
  24 H :   -0.099878
  25 O :    0.234533
  26 H :   -0.088167
  27 H :   -0.091430
  28 O :    0.351131
  29 H :   -0.113317
  30 H :   -0.188106
  31 O :    0.221160
  32 H :   -0.082183
  33 H :   -0.154174
  34 O :    0.338535
  35 H :   -0.146804
  36 H :   -0.155300
  37 O :    0.288572
  38 H :   -0.195245
  39 H :   -0.183768
  40 O :    0.234641
  41 H :   -0.076427
  42 H :   -0.211053
  43 O :    0.187824
  44 H :   -0.109186
  45 H :   -0.114429
  46 O :    0.214066
  47 H :   -0.128298
  48 H :   -0.132666
  49 O :    0.157128
  50 H :   -0.080564
  51 H :   -0.084973
  52 O :    0.313102
  53 H :   -0.191238
  54 H :   -0.104107
  55 O :    0.187425
  56 H :   -0.037891
  57 H :   -0.057904
  58 O :    0.231431
  59 H :   -0.084229
  60 H :   -0.167460
  61 O :    0.225035
  62 H :   -0.105013
  63 H :   -0.115656
  64 O :    0.259398
  65 H :   -0.107950
  66 H :   -0.109977
  67 O :    0.293394
  68 H :   -0.145590
  69 H :   -0.135522
  70 O :    0.261086
  71 H :   -0.098148
  72 H :   -0.093369
  73 O :    0.208311
  74 H :   -0.159606
  75 H :   -0.089222
  76 O :    0.221562
  77 H :   -0.201062
  78 H :   -0.079873
  79 O :    0.239644
  80 H :   -0.182347
  81 H :   -0.196444
  82 O :    0.285996
  83 H :   -0.113758
  84 H :   -0.008933
  85 O :    0.266529
  86 H :   -0.097560
  87 H :   -0.064274
  88 O :    0.249702
  89 H :   -0.095129
  90 H :   -0.112842
  91 O :    0.152913
  92 H :   -0.143105
  93 H :   -0.073235
  94 O :    0.240704
  95 H :   -0.124771
  96 H :   -0.152201
  97 O :    0.249772
  98 H :   -0.119733
  99 H :   -0.116643
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.586058  s :     2.586058
      pz      :     0.882120  p :     2.523677
      px      :     0.841606
      py      :     0.799952
      dz2     :     0.183044  d :     0.997755
      dxz     :     0.239955
      dyz     :     0.177713
      dx2y2   :     0.167514
      dxy     :     0.229529
      f0      :     0.056266  f :     0.478592
      f+1     :     0.072854
      f-1     :     0.062020
      f+2     :     0.053333
      f-2     :     0.083454
      f+3     :     0.070704
      f-3     :     0.079961
  1 H s       :     0.664450  s :     0.664450
      pz      :     0.042767  p :     0.151101
      px      :     0.047760
      py      :     0.060573
      dz2     :     0.003136  d :     0.028901
      dxz     :     0.004415
      dyz     :     0.006576
      dx2y2   :     0.006573
      dxy     :     0.008201
  2 H s       :     0.679237  s :     0.679237
      pz      :     0.060603  p :     0.139404
      px      :     0.042330
      py      :     0.036471
      dz2     :     0.008481  d :     0.025570
      dxz     :     0.006863
      dyz     :     0.005053
      dx2y2   :     0.001673
      dxy     :     0.003499
  3 C s       :     2.561587  s :     2.561587
      pz      :     0.864066  p :     2.597732
      px      :     0.871815
      py      :     0.861850
      dz2     :     0.152767  d :     0.903673
      dxz     :     0.176984
      dyz     :     0.236845
      dx2y2   :     0.207436
      dxy     :     0.129641
      f0      :     0.046690  f :     0.379778
      f+1     :     0.036812
      f-1     :     0.080997
      f+2     :     0.063591
      f-2     :     0.061976
      f+3     :     0.037650
      f-3     :     0.052060
  4 H s       :     0.650841  s :     0.650841
      pz      :     0.045575  p :     0.160266
      px      :     0.073799
      py      :     0.040893
      dz2     :     0.003908  d :     0.031361
      dxz     :     0.009504
      dyz     :     0.002158
      dx2y2   :     0.007978
      dxy     :     0.007814
  5 H s       :     0.625942  s :     0.625942
      pz      :     0.050292  p :     0.138216
      px      :     0.034850
      py      :     0.053073
      dz2     :     0.006452  d :     0.026992
      dxz     :     0.004217
      dyz     :     0.007604
      dx2y2   :     0.004803
      dxy     :     0.003917
  6 C s       :     2.565053  s :     2.565053
      pz      :     0.872555  p :     2.584589
      px      :     0.861321
      py      :     0.850712
      dz2     :     0.169290  d :     0.894989
      dxz     :     0.171044
      dyz     :     0.229500
      dx2y2   :     0.229734
      dxy     :     0.095420
      f0      :     0.058455  f :     0.376665
      f+1     :     0.040949
      f-1     :     0.069606
      f+2     :     0.066073
      f-2     :     0.057479
      f+3     :     0.042986
      f-3     :     0.041116
  7 H s       :     0.628973  s :     0.628973
      pz      :     0.044780  p :     0.130615
      px      :     0.031618
      py      :     0.054218
      dz2     :     0.005193  d :     0.025311
      dxz     :     0.003122
      dyz     :     0.007655
      dx2y2   :     0.005228
      dxy     :     0.004113
  8 H s       :     0.643912  s :     0.643912
      pz      :     0.040741  p :     0.145975
      px      :     0.069410
      py      :     0.035824
      dz2     :     0.003352  d :     0.028867
      dxz     :     0.009013
      dyz     :     0.001959
      dx2y2   :     0.007514
      dxy     :     0.007029
  9 C s       :     2.590288  s :     2.590288
      pz      :     0.919318  p :     2.525875
      px      :     0.918440
      py      :     0.688117
      dz2     :     0.205272  d :     1.017307
      dxz     :     0.144107
      dyz     :     0.251565
      dx2y2   :     0.256361
      dxy     :     0.160002
      f0      :     0.049408  f :     0.459878
      f+1     :     0.041169
      f-1     :     0.100404
      f+2     :     0.067380
      f-2     :     0.056841
      f+3     :     0.084395
      f-3     :     0.060281
 10 H s       :     0.678446  s :     0.678446
      pz      :     0.064244  p :     0.158569
      px      :     0.048334
      py      :     0.045991
      dz2     :     0.007515  d :     0.029663
      dxz     :     0.007420
      dyz     :     0.008177
      dx2y2   :     0.003663
      dxy     :     0.002888
 11 H s       :     0.649948  s :     0.649948
      pz      :     0.043133  p :     0.152027
      px      :     0.080393
      py      :     0.028500
      dz2     :     0.003401  d :     0.024954
      dxz     :     0.008230
      dyz     :     0.001007
      dx2y2   :     0.006677
      dxy     :     0.005637
 12 O s       :     3.172291  s :     3.172291
      pz      :     1.351122  p :     4.252451
      px      :     1.546954
      py      :     1.354375
      dz2     :     0.053583  d :     0.270513
      dxz     :     0.025822
      dyz     :     0.074398
      dx2y2   :     0.059514
      dxy     :     0.057196
      f0      :     0.008413  f :     0.055743
      f+1     :     0.004484
      f-1     :     0.009084
      f+2     :     0.010297
      f-2     :     0.004041
      f+3     :     0.010224
      f-3     :     0.009200
 13 H s       :     0.577212  s :     0.577212
      pz      :     0.195355  p :     0.381880
      px      :     0.111281
      py      :     0.075243
      dz2     :     0.033168  d :     0.092350
      dxz     :     0.029632
      dyz     :     0.021811
      dx2y2   :     0.004293
      dxy     :     0.003447
 14 O s       :     3.126624  s :     3.126624
      pz      :     1.513526  p :     4.214121
      px      :     1.430752
      py      :     1.269843
      dz2     :     0.034399  d :     0.304309
      dxz     :     0.052703
      dyz     :     0.047728
      dx2y2   :     0.083161
      dxy     :     0.086318
      f0      :     0.005545  f :     0.065843
      f+1     :     0.006761
      f-1     :     0.006789
      f+2     :     0.006870
      f-2     :     0.010898
      f+3     :     0.013406
      f-3     :     0.015574
 15 H s       :     0.582370  s :     0.582370
      pz      :     0.107199  p :     0.371755
      px      :     0.119123
      py      :     0.145433
      dz2     :     0.012016  d :     0.100142
      dxz     :     0.010260
      dyz     :     0.024979
      dx2y2   :     0.025287
      dxy     :     0.027600
 16 O s       :     3.168603  s :     3.168603
      pz      :     1.524727  p :     4.415025
      px      :     1.560313
      py      :     1.329985
      dz2     :     0.022703  d :     0.123673
      dxz     :     0.027895
      dyz     :     0.018560
      dx2y2   :     0.032499
      dxy     :     0.022016
      f0      :     0.000963  f :     0.018497
      f+1     :     0.003207
      f-1     :     0.002696
      f+2     :     0.002354
      f-2     :     0.003549
      f+3     :     0.001674
      f-3     :     0.004053
 17 H s       :     0.610320  s :     0.610320
      pz      :     0.102645  p :     0.414318
      px      :     0.101731
      py      :     0.209942
      dz2     :     0.008359  d :     0.097984
      dxz     :     0.000752
      dyz     :     0.032069
      dx2y2   :     0.024345
      dxy     :     0.032459
 18 H s       :     0.607775  s :     0.607775
      pz      :     0.161755  p :     0.417527
      px      :     0.144761
      py      :     0.111011
      dz2     :     0.024464  d :     0.096387
      dxz     :     0.021098
      dyz     :     0.016880
      dx2y2   :     0.019366
      dxy     :     0.014579
 19 O s       :     3.180326  s :     3.180326
      pz      :     1.467067  p :     4.422946
      px      :     1.559472
      py      :     1.396407
      dz2     :     0.030886  d :     0.131198
      dxz     :     0.032534
      dyz     :     0.028319
      dx2y2   :     0.031587
      dxy     :     0.007872
      f0      :     0.000755  f :     0.022544
      f+1     :     0.004274
      f-1     :     0.006795
      f+2     :     0.004731
      f-2     :     0.000989
      f+3     :     0.001836
      f-3     :     0.003163
 20 H s       :     0.578565  s :     0.578565
      pz      :     0.075936  p :     0.413332
      px      :     0.087732
      py      :     0.249665
      dz2     :     0.009133  d :     0.084107
      dxz     :     0.001775
      dyz     :     0.022079
      dx2y2   :     0.025205
      dxy     :     0.025915
 21 H s       :     0.622473  s :     0.622473
      pz      :     0.173994  p :     0.404862
      px      :     0.145901
      py      :     0.084967
      dz2     :     0.032605  d :     0.100138
      dxz     :     0.026477
      dyz     :     0.017304
      dx2y2   :     0.013080
      dxy     :     0.010672
 22 O s       :     3.179346  s :     3.179346
      pz      :     1.440721  p :     4.396902
      px      :     1.392779
      py      :     1.563402
      dz2     :     0.037841  d :     0.115464
      dxz     :     0.010989
      dyz     :     0.020493
      dx2y2   :     0.037477
      dxy     :     0.008664
      f0      :     0.003407  f :     0.019398
      f+1     :     0.004681
      f-1     :     0.003593
      f+2     :     0.000722
      f-2     :     0.000795
      f+3     :     0.002878
      f-3     :     0.003322
 23 H s       :     0.597351  s :     0.597351
      pz      :     0.224309  p :     0.427047
      px      :     0.081599
      py      :     0.121139
      dz2     :     0.034758  d :     0.096082
      dxz     :     0.022575
      dyz     :     0.029826
      dx2y2   :     0.005032
      dxy     :     0.003892
 24 H s       :     0.630378  s :     0.630378
      pz      :     0.085315  p :     0.371321
      px      :     0.176148
      py      :     0.109859
      dz2     :     0.009493  d :     0.098179
      dxz     :     0.026655
      dyz     :     0.001921
      dx2y2   :     0.028064
      dxy     :     0.032046
 25 O s       :     3.217129  s :     3.217129
      pz      :     1.643286  p :     4.434698
      px      :     1.327099
      py      :     1.464314
      dz2     :     0.016430  d :     0.092342
      dxz     :     0.007658
      dyz     :     0.013507
      dx2y2   :     0.027078
      dxy     :     0.027669
      f0      :     0.001764  f :     0.021297
      f+1     :     0.002470
      f-1     :     0.001612
      f+2     :     0.001569
      f-2     :     0.000955
      f+3     :     0.005876
      f-3     :     0.007053
 26 H s       :     0.614487  s :     0.614487
      pz      :     0.107763  p :     0.378978
      px      :     0.155758
      py      :     0.115457
      dz2     :     0.008005  d :     0.094702
      dxz     :     0.027997
      dyz     :     0.005125
      dx2y2   :     0.022641
      dxy     :     0.030934
 27 H s       :     0.602396  s :     0.602396
      pz      :     0.111022  p :     0.394023
      px      :     0.100956
      py      :     0.182045
      dz2     :     0.010589  d :     0.095010
      dxz     :     0.008633
      dyz     :     0.024509
      dx2y2   :     0.030275
      dxy     :     0.021005
 28 O s       :     3.142122  s :     3.142122
      pz      :     1.368077  p :     4.374258
      px      :     1.481055
      py      :     1.525126
      dz2     :     0.013082  d :     0.111834
      dxz     :     0.023784
      dyz     :     0.043128
      dx2y2   :     0.014303
      dxy     :     0.017537
      f0      :     0.002697  f :     0.020655
      f+1     :     0.000219
      f-1     :     0.005170
      f+2     :     0.003449
      f-2     :     0.005347
      f+3     :     0.000497
      f-3     :     0.003275
 29 H s       :     0.622042  s :     0.622042
      pz      :     0.154094  p :     0.390063
      px      :     0.097595
      py      :     0.138374
      dz2     :     0.030713  d :     0.101212
      dxz     :     0.022742
      dyz     :     0.028351
      dx2y2   :     0.009936
      dxy     :     0.009469
 30 H s       :     0.630423  s :     0.630423
      pz      :     0.126911  p :     0.445925
      px      :     0.169390
      py      :     0.149624
      dz2     :     0.023004  d :     0.111758
      dxz     :     0.020101
      dyz     :     0.016583
      dx2y2   :     0.028273
      dxy     :     0.023798
 31 O s       :     3.198288  s :     3.198288
      pz      :     1.368160  p :     4.470994
      px      :     1.594895
      py      :     1.507939
      dz2     :     0.012420  d :     0.092437
      dxz     :     0.032163
      dyz     :     0.030525
      dx2y2   :     0.012359
      dxy     :     0.004970
      f0      :     0.002016  f :     0.017121
      f+1     :     0.003975
      f-1     :     0.001790
      f+2     :     0.004868
      f-2     :     0.002334
      f+3     :     0.000632
      f-3     :     0.001505
 32 H s       :     0.620847  s :     0.620847
      pz      :     0.109843  p :     0.364473
      px      :     0.100351
      py      :     0.154280
      dz2     :     0.021981  d :     0.096863
      dxz     :     0.013446
      dyz     :     0.024518
      dx2y2   :     0.018155
      dxy     :     0.018763
 33 H s       :     0.605688  s :     0.605688
      pz      :     0.193729  p :     0.453722
      px      :     0.164471
      py      :     0.095522
      dz2     :     0.027314  d :     0.094764
      dxz     :     0.024976
      dyz     :     0.020121
      dx2y2   :     0.011917
      dxy     :     0.010437
 34 O s       :     3.151595  s :     3.151595
      pz      :     1.300039  p :     4.393541
      px      :     1.539289
      py      :     1.554213
      dz2     :     0.017312  d :     0.097635
      dxz     :     0.035542
      dyz     :     0.019919
      dx2y2   :     0.011409
      dxy     :     0.013454
      f0      :     0.002246  f :     0.018694
      f+1     :     0.006392
      f-1     :     0.000970
      f+2     :     0.002060
      f-2     :     0.005023
      f+3     :     0.001140
      f-3     :     0.000863
 35 H s       :     0.619573  s :     0.619573
      pz      :     0.155400  p :     0.419713
      px      :     0.147189
      py      :     0.117123
      dz2     :     0.029415  d :     0.107519
      dxz     :     0.030363
      dyz     :     0.029557
      dx2y2   :     0.008899
      dxy     :     0.009284
 36 H s       :     0.633235  s :     0.633235
      pz      :     0.112221  p :     0.409757
      px      :     0.150280
      py      :     0.147256
      dz2     :     0.026330  d :     0.112308
      dxz     :     0.021970
      dyz     :     0.019900
      dx2y2   :     0.024655
      dxy     :     0.019454
 37 O s       :     3.168336  s :     3.168336
      pz      :     1.532714  p :     4.438975
      px      :     1.318039
      py      :     1.588221
      dz2     :     0.013170  d :     0.087685
      dxz     :     0.030607
      dyz     :     0.010466
      dx2y2   :     0.017541
      dxy     :     0.015901
      f0      :     0.002136  f :     0.016432
      f+1     :     0.004249
      f-1     :     0.001228
      f+2     :     0.002537
      f-2     :     0.002031
      f+3     :     0.002877
      f-3     :     0.001373
 38 H s       :     0.625607  s :     0.625607
      pz      :     0.203287  p :     0.465125
      px      :     0.121017
      py      :     0.140822
      dz2     :     0.029711  d :     0.104513
      dxz     :     0.022212
      dyz     :     0.023016
      dx2y2   :     0.015577
      dxy     :     0.013998
 39 H s       :     0.631513  s :     0.631513
      pz      :     0.122504  p :     0.446925
      px      :     0.197760
      py      :     0.126660
      dz2     :     0.010268  d :     0.105330
      dxz     :     0.032758
      dyz     :     0.004893
      dx2y2   :     0.025031
      dxy     :     0.032380
 40 O s       :     3.186399  s :     3.186399
      pz      :     1.538957  p :     4.495330
      px      :     1.576068
      py      :     1.380304
      dz2     :     0.010380  d :     0.067585
      dxz     :     0.004901
      dyz     :     0.030862
      dx2y2   :     0.006179
      dxy     :     0.015263
      f0      :     0.002162  f :     0.016046
      f+1     :     0.000754
      f-1     :     0.004898
      f+2     :     0.002091
      f-2     :     0.003089
      f+3     :     0.001636
      f-3     :     0.001417
 41 H s       :     0.613936  s :     0.613936
      pz      :     0.109068  p :     0.366185
      px      :     0.130962
      py      :     0.126155
      dz2     :     0.010270  d :     0.096305
      dxz     :     0.012957
      dyz     :     0.021786
      dx2y2   :     0.029330
      dxy     :     0.021962
 42 H s       :     0.633907  s :     0.633907
      pz      :     0.194478  p :     0.468020
      px      :     0.120661
      py      :     0.152881
      dz2     :     0.032316  d :     0.109127
      dxz     :     0.022398
      dyz     :     0.025299
      dx2y2   :     0.013673
      dxy     :     0.015442
 43 O s       :     3.207409  s :     3.207409
      pz      :     1.556972  p :     4.474272
      px      :     1.354866
      py      :     1.562434
      dz2     :     0.017756  d :     0.110911
      dxz     :     0.020372
      dyz     :     0.033127
      dx2y2   :     0.023612
      dxy     :     0.016042
      f0      :     0.002201  f :     0.019584
      f+1     :     0.001175
      f-1     :     0.003108
      f+2     :     0.004334
      f-2     :     0.003863
      f+3     :     0.004268
      f-3     :     0.000633
 44 H s       :     0.569869  s :     0.569869
      pz      :     0.188753  p :     0.452714
      px      :     0.099486
      py      :     0.164475
      dz2     :     0.020291  d :     0.086602
      dxz     :     0.013639
      dyz     :     0.020710
      dx2y2   :     0.018248
      dxy     :     0.013714
 45 H s       :     0.626390  s :     0.626390
      pz      :     0.118855  p :     0.385623
      px      :     0.159785
      py      :     0.106982
      dz2     :     0.012063  d :     0.102416
      dxz     :     0.033614
      dyz     :     0.002826
      dx2y2   :     0.022377
      dxy     :     0.031538
 46 O s       :     3.196308  s :     3.196308
      pz      :     1.565858  p :     4.499129
      px      :     1.473868
      py      :     1.459403
      dz2     :     0.010133  d :     0.073771
      dxz     :     0.018584
      dyz     :     0.003278
      dx2y2   :     0.021644
      dxy     :     0.020133
      f0      :     0.000428  f :     0.016726
      f+1     :     0.002816
      f-1     :     0.002241
      f+2     :     0.004370
      f-2     :     0.000487
      f+3     :     0.003566
      f-3     :     0.002818
 47 H s       :     0.638364  s :     0.638364
      pz      :     0.146166  p :     0.388644
      px      :     0.151266
      py      :     0.091212
      dz2     :     0.027337  d :     0.101290
      dxz     :     0.025966
      dyz     :     0.011545
      dx2y2   :     0.017926
      dxy     :     0.018516
 48 H s       :     0.613987  s :     0.613987
      pz      :     0.101172  p :     0.417424
      px      :     0.115635
      py      :     0.200616
      dz2     :     0.009188  d :     0.101256
      dxz     :     0.004279
      dyz     :     0.028915
      dx2y2   :     0.031572
      dxy     :     0.027302
 49 O s       :     3.230031  s :     3.230031
      pz      :     1.569563  p :     4.536527
      px      :     1.366183
      py      :     1.600782
      dz2     :     0.008908  d :     0.060106
      dxz     :     0.007946
      dyz     :     0.014641
      dx2y2   :     0.021383
      dxy     :     0.007229
      f0      :     0.000083  f :     0.016207
      f+1     :     0.003060
      f-1     :     0.002931
      f+2     :     0.002453
      f-2     :     0.002414
      f+3     :     0.003936
      f-3     :     0.001330
 50 H s       :     0.621178  s :     0.621178
      pz      :     0.145737  p :     0.368132
      px      :     0.079250
      py      :     0.143145
      dz2     :     0.026203  d :     0.091254
      dxz     :     0.013830
      dyz     :     0.023062
      dx2y2   :     0.016014
      dxy     :     0.012146
 51 H s       :     0.620408  s :     0.620408
      pz      :     0.096136  p :     0.368043
      px      :     0.169241
      py      :     0.102666
      dz2     :     0.008538  d :     0.096522
      dxz     :     0.030849
      dyz     :     0.000197
      dx2y2   :     0.024610
      dxy     :     0.032328
 52 O s       :     3.161633  s :     3.161633
      pz      :     1.457248  p :     4.423943
      px      :     1.446536
      py      :     1.520159
      dz2     :     0.022420  d :     0.083348
      dxz     :     0.008602
      dyz     :     0.019423
      dx2y2   :     0.012340
      dxy     :     0.020563
      f0      :     0.002001  f :     0.017974
      f+1     :     0.003421
      f-1     :     0.004394
      f+2     :     0.002317
      f-2     :     0.001172
      f+3     :     0.000698
      f-3     :     0.003971
 53 H s       :     0.631102  s :     0.631102
      pz      :     0.205788  p :     0.450935
      px      :     0.107442
      py      :     0.137705
      dz2     :     0.037090  d :     0.109201
      dxz     :     0.026743
      dyz     :     0.027810
      dx2y2   :     0.007962
      dxy     :     0.009597
 54 H s       :     0.621163  s :     0.621163
      pz      :     0.093399  p :     0.380722
      px      :     0.169116
      py      :     0.118207
      dz2     :     0.010813  d :     0.102222
      dxz     :     0.023736
      dyz     :     0.007477
      dx2y2   :     0.032748
      dxy     :     0.027448
 55 O s       :     3.240163  s :     3.240163
      pz      :     1.353359  p :     4.475496
      px      :     1.541521
      py      :     1.580616
      dz2     :     0.031353  d :     0.079529
      dxz     :     0.009023
      dyz     :     0.011799
      dx2y2   :     0.006270
      dxy     :     0.021084
      f0      :     0.007246  f :     0.017387
      f+1     :     0.001493
      f-1     :     0.001952
      f+2     :     0.000234
      f-2     :     0.002853
      f+3     :     0.001214
      f-3     :     0.002396
 56 H s       :     0.612939  s :     0.612939
      pz      :     0.075732  p :     0.338275
      px      :     0.133192
      py      :     0.129351
      dz2     :     0.014053  d :     0.086677
      dxz     :     0.013108
      dyz     :     0.011802
      dx2y2   :     0.025437
      dxy     :     0.022276
 57 H s       :     0.609656  s :     0.609656
      pz      :     0.164377  p :     0.355461
      px      :     0.093413
      py      :     0.097671
      dz2     :     0.031529  d :     0.092788
      dxz     :     0.029857
      dyz     :     0.030633
      dx2y2   :     0.000534
      dxy     :     0.000234
 58 O s       :     3.190770  s :     3.190770
      pz      :     1.451942  p :     4.493206
      px      :     1.569211
      py      :     1.472053
      dz2     :     0.004897  d :     0.068229
      dxz     :     0.017105
      dyz     :     0.022071
      dx2y2   :     0.018300
      dxy     :     0.005857
      f0      :     0.002200  f :     0.016365
      f+1     :     0.002425
      f-1     :     0.000453
      f+2     :     0.004480
      f-2     :     0.002718
      f+3     :     0.002781
      f-3     :     0.001309
 59 H s       :     0.611543  s :     0.611543
      pz      :     0.133023  p :     0.373079
      px      :     0.148783
      py      :     0.091274
      dz2     :     0.027570  d :     0.099607
      dxz     :     0.025549
      dyz     :     0.015958
      dx2y2   :     0.016027
      dxy     :     0.014504
 60 H s       :     0.622514  s :     0.622514
      pz      :     0.122127  p :     0.442720
      px      :     0.117785
      py      :     0.202808
      dz2     :     0.019564  d :     0.102226
      dxz     :     0.010854
      dyz     :     0.023206
      dx2y2   :     0.023589
      dxy     :     0.025014
 61 O s       :     3.201789  s :     3.201789
      pz      :     1.317445  p :     4.494651
      px      :     1.656121
      py      :     1.521086
      dz2     :     0.029309  d :     0.063109
      dxz     :     0.003150
      dyz     :     0.018213
      dx2y2   :     0.005617
      dxy     :     0.006820
      f0      :     0.006231  f :     0.015415
      f+1     :     0.000756
      f-1     :     0.002237
      f+2     :     0.002056
      f-2     :     0.001992
      f+3     :     0.001579
      f-3     :     0.000566
 62 H s       :     0.626350  s :     0.626350
      pz      :     0.090588  p :     0.381620
      px      :     0.125210
      py      :     0.165822
      dz2     :     0.018330  d :     0.097042
      dxz     :     0.010702
      dyz     :     0.020540
      dx2y2   :     0.023457
      dxy     :     0.024014
 63 H s       :     0.635694  s :     0.635694
      pz      :     0.163579  p :     0.380469
      px      :     0.115414
      py      :     0.101476
      dz2     :     0.031493  d :     0.099494
      dxz     :     0.035035
      dyz     :     0.031686
      dx2y2   :     0.000547
      dxy     :     0.000733
 64 O s       :     3.187118  s :     3.187118
      pz      :     1.552326  p :     4.457764
      px      :     1.425160
      py      :     1.480279
      dz2     :     0.011157  d :     0.078814
      dxz     :     0.015497
      dyz     :     0.020571
      dx2y2   :     0.014096
      dxy     :     0.017494
      f0      :     0.002676  f :     0.016905
      f+1     :     0.000527
      f-1     :     0.001152
      f+2     :     0.004256
      f-2     :     0.004422
      f+3     :     0.002300
      f-3     :     0.001572
 65 H s       :     0.625017  s :     0.625017
      pz      :     0.133601  p :     0.381195
      px      :     0.096692
      py      :     0.150903
      dz2     :     0.019075  d :     0.101739
      dxz     :     0.012416
      dyz     :     0.025292
      dx2y2   :     0.025746
      dxy     :     0.019210
 66 H s       :     0.600362  s :     0.600362
      pz      :     0.125604  p :     0.412732
      px      :     0.179120
      py      :     0.108007
      dz2     :     0.014036  d :     0.096882
      dxz     :     0.026840
      dyz     :     0.008473
      dx2y2   :     0.025409
      dxy     :     0.022125
 67 O s       :     3.168474  s :     3.168474
      pz      :     1.536799  p :     4.445697
      px      :     1.581970
      py      :     1.326928
      dz2     :     0.007808  d :     0.076015
      dxz     :     0.011964
      dyz     :     0.034621
      dx2y2   :     0.011622
      dxy     :     0.010001
      f0      :     0.002018  f :     0.016421
      f+1     :     0.001140
      f-1     :     0.004176
      f+2     :     0.003228
      f-2     :     0.003491
      f+3     :     0.001083
      f-3     :     0.001284
 68 H s       :     0.638024  s :     0.638024
      pz      :     0.153008  p :     0.399732
      px      :     0.129458
      py      :     0.117266
      dz2     :     0.024728  d :     0.107834
      dxz     :     0.019200
      dyz     :     0.025046
      dx2y2   :     0.020346
      dxy     :     0.018513
 69 H s       :     0.627902  s :     0.627902
      pz      :     0.140278  p :     0.398821
      px      :     0.120459
      py      :     0.138083
      dz2     :     0.018686  d :     0.108799
      dxz     :     0.013610
      dyz     :     0.028615
      dx2y2   :     0.022980
      dxy     :     0.024907
 70 O s       :     3.195436  s :     3.195436
      pz      :     1.362861  p :     4.444403
      px      :     1.612756
      py      :     1.468786
      dz2     :     0.013777  d :     0.080017
      dxz     :     0.021495
      dyz     :     0.023988
      dx2y2   :     0.012559
      dxy     :     0.008198
      f0      :     0.003351  f :     0.019058
      f+1     :     0.004571
      f-1     :     0.001079
      f+2     :     0.003464
      f-2     :     0.003498
      f+3     :     0.001832
      f-3     :     0.001262
 71 H s       :     0.618851  s :     0.618851
      pz      :     0.147320  p :     0.379046
      px      :     0.133857
      py      :     0.097868
      dz2     :     0.030021  d :     0.100251
      dxz     :     0.029398
      dyz     :     0.026015
      dx2y2   :     0.008203
      dxy     :     0.006614
 72 H s       :     0.623986  s :     0.623986
      pz      :     0.094020  p :     0.370767
      px      :     0.115805
      py      :     0.160942
      dz2     :     0.018400  d :     0.098615
      dxz     :     0.009919
      dyz     :     0.021557
      dx2y2   :     0.023522
      dxy     :     0.025217
 73 O s       :     3.192922  s :     3.192922
      pz      :     1.598232  p :     4.510589
      px      :     1.606503
      py      :     1.305854
      dz2     :     0.009566  d :     0.072642
      dxz     :     0.008577
      dyz     :     0.015754
      dx2y2   :     0.023463
      dxy     :     0.015282
      f0      :     0.001308  f :     0.015537
      f+1     :     0.000952
      f-1     :     0.001701
      f+2     :     0.002615
      f-2     :     0.004186
      f+3     :     0.001504
      f-3     :     0.003271
 74 H s       :     0.626784  s :     0.626784
      pz      :     0.115068  p :     0.430153
      px      :     0.116427
      py      :     0.198658
      dz2     :     0.009709  d :     0.102669
      dxz     :     0.001535
      dyz     :     0.034221
      dx2y2   :     0.022760
      dxy     :     0.034443
 75 H s       :     0.622066  s :     0.622066
      pz      :     0.138432  p :     0.369893
      px      :     0.136291
      py      :     0.095170
      dz2     :     0.022243  d :     0.097263
      dxz     :     0.018522
      dyz     :     0.018271
      dx2y2   :     0.020852
      dxy     :     0.017376
 76 O s       :     3.192260  s :     3.192260
      pz      :     1.584789  p :     4.443966
      px      :     1.344084
      py      :     1.515093
      dz2     :     0.024386  d :     0.123248
      dxz     :     0.016694
      dyz     :     0.013640
      dx2y2   :     0.016159
      dxy     :     0.052370
      f0      :     0.002343  f :     0.018964
      f+1     :     0.002175
      f-1     :     0.000739
      f+2     :     0.000537
      f-2     :     0.003361
      f+3     :     0.003902
      f-3     :     0.005906
 77 H s       :     0.614240  s :     0.614240
      pz      :     0.136214  p :     0.479440
      px      :     0.124734
      py      :     0.218492
      dz2     :     0.017196  d :     0.107382
      dxz     :     0.014205
      dyz     :     0.022542
      dx2y2   :     0.030144
      dxy     :     0.023295
 78 H s       :     0.597430  s :     0.597430
      pz      :     0.100616  p :     0.389908
      px      :     0.160123
      py      :     0.129169
      dz2     :     0.009976  d :     0.092536
      dxz     :     0.022376
      dyz     :     0.009121
      dx2y2   :     0.023552
      dxy     :     0.027510
 79 O s       :     3.168355  s :     3.168355
      pz      :     1.353395  p :     4.480944
      px      :     1.522115
      py      :     1.605433
      dz2     :     0.018184  d :     0.092535
      dxz     :     0.033430
      dyz     :     0.020311
      dx2y2   :     0.008423
      dxy     :     0.012187
      f0      :     0.002616  f :     0.018523
      f+1     :     0.004302
      f-1     :     0.001897
      f+2     :     0.004705
      f-2     :     0.002746
      f+3     :     0.000997
      f-3     :     0.001260
 80 H s       :     0.638067  s :     0.638067
      pz      :     0.124020  p :     0.433003
      px      :     0.178666
      py      :     0.130317
      dz2     :     0.025924  d :     0.111276
      dxz     :     0.024840
      dyz     :     0.015342
      dx2y2   :     0.021075
      dxy     :     0.024096
 81 H s       :     0.593039  s :     0.593039
      pz      :     0.221623  p :     0.499701
      px      :     0.128134
      py      :     0.149944
      dz2     :     0.029253  d :     0.103704
      dxz     :     0.027776
      dyz     :     0.026394
      dx2y2   :     0.009872
      dxy     :     0.010408
 82 O s       :     3.181465  s :     3.181465
      pz      :     1.449043  p :     4.386602
      px      :     1.564660
      py      :     1.372899
      dz2     :     0.023697  d :     0.124709
      dxz     :     0.012496
      dyz     :     0.040938
      dx2y2   :     0.020183
      dxy     :     0.027395
      f0      :     0.001323  f :     0.021228
      f+1     :     0.002369
      f-1     :     0.007499
      f+2     :     0.001944
      f-2     :     0.002952
      f+3     :     0.003116
      f-3     :     0.002026
 83 H s       :     0.615977  s :     0.615977
      pz      :     0.096822  p :     0.393638
      px      :     0.139077
      py      :     0.157738
      dz2     :     0.008358  d :     0.104144
      dxz     :     0.010317
      dyz     :     0.023201
      dx2y2   :     0.033911
      dxy     :     0.028356
 84 H s       :     0.596914  s :     0.596914
      pz      :     0.143139  p :     0.325737
      px      :     0.087023
      py      :     0.095574
      dz2     :     0.026877  d :     0.086282
      dxz     :     0.017424
      dyz     :     0.023141
      dx2y2   :     0.008320
      dxy     :     0.010522
 85 O s       :     3.196367  s :     3.196367
      pz      :     1.301716  p :     4.400231
      px      :     1.487346
      py      :     1.611168
      dz2     :     0.019150  d :     0.114679
      dxz     :     0.044582
      dyz     :     0.008712
      dx2y2   :     0.018828
      dxy     :     0.023408
      f0      :     0.001584  f :     0.022194
      f+1     :     0.008224
      f-1     :     0.001055
      f+2     :     0.006391
      f-2     :     0.001179
      f+3     :     0.002040
      f-3     :     0.001721
 86 H s       :     0.601592  s :     0.601592
      pz      :     0.114485  p :     0.398912
      px      :     0.176853
      py      :     0.107574
      dz2     :     0.022545  d :     0.097057
      dxz     :     0.024681
      dyz     :     0.015911
      dx2y2   :     0.015373
      dxy     :     0.018547
 87 H s       :     0.610118  s :     0.610118
      pz      :     0.124410  p :     0.358098
      px      :     0.126792
      py      :     0.106896
      dz2     :     0.024920  d :     0.096058
      dxz     :     0.028162
      dyz     :     0.022665
      dx2y2   :     0.009451
      dxy     :     0.010859
 88 O s       :     3.189810  s :     3.189810
      pz      :     1.411562  p :     4.451145
      px      :     1.407418
      py      :     1.632165
      dz2     :     0.027220  d :     0.091666
      dxz     :     0.023484
      dyz     :     0.013123
      dx2y2   :     0.017471
      dxy     :     0.010367
      f0      :     0.002674  f :     0.017677
      f+1     :     0.003305
      f-1     :     0.003733
      f+2     :     0.001927
      f-2     :     0.002099
      f+3     :     0.002263
      f-3     :     0.001676
 89 H s       :     0.600095  s :     0.600095
      pz      :     0.091905  p :     0.404623
      px      :     0.200400
      py      :     0.112318
      dz2     :     0.012404  d :     0.090411
      dxz     :     0.021869
      dyz     :     0.004286
      dx2y2   :     0.024395
      dxy     :     0.027457
 90 H s       :     0.624444  s :     0.624444
      pz      :     0.167347  p :     0.385741
      px      :     0.087592
      py      :     0.130802
      dz2     :     0.035334  d :     0.102657
      dxz     :     0.023735
      dyz     :     0.031044
      dx2y2   :     0.007003
      dxy     :     0.005541
 91 O s       :     3.212107  s :     3.212107
      pz      :     1.307746  p :     4.556387
      px      :     1.604213
      py      :     1.644428
      dz2     :     0.017546  d :     0.063599
      dxz     :     0.027438
      dyz     :     0.011668
      dx2y2   :     0.004373
      dxy     :     0.002575
      f0      :     0.000401  f :     0.014993
      f+1     :     0.005627
      f-1     :     0.002933
      f+2     :     0.001640
      f-2     :     0.003571
      f+3     :     0.000591
      f-3     :     0.000231
 92 H s       :     0.612173  s :     0.612173
      pz      :     0.172733  p :     0.435832
      px      :     0.152674
      py      :     0.110425
      dz2     :     0.025214  d :     0.095100
      dxz     :     0.026686
      dyz     :     0.022883
      dx2y2   :     0.010235
      dxy     :     0.010082
 93 H s       :     0.612982  s :     0.612982
      pz      :     0.123543  p :     0.364798
      px      :     0.115118
      py      :     0.126137
      dz2     :     0.024698  d :     0.095455
      dxz     :     0.024292
      dyz     :     0.024362
      dx2y2   :     0.012152
      dxy     :     0.009950
 94 O s       :     3.188909  s :     3.188909
      pz      :     1.542825  p :     4.486642
      px      :     1.440425
      py      :     1.503391
      dz2     :     0.002341  d :     0.067616
      dxz     :     0.017410
      dyz     :     0.013048
      dx2y2   :     0.023806
      dxy     :     0.011011
      f0      :     0.002527  f :     0.016130
      f+1     :     0.001049
      f-1     :     0.000490
      f+2     :     0.004457
      f-2     :     0.001268
      f+3     :     0.003222
      f-3     :     0.003117
 95 H s       :     0.621916  s :     0.621916
      pz      :     0.126902  p :     0.405097
      px      :     0.175834
      py      :     0.102360
      dz2     :     0.020886  d :     0.097758
      dxz     :     0.025196
      dyz     :     0.009413
      dx2y2   :     0.019772
      dxy     :     0.022491
 96 H s       :     0.638136  s :     0.638136
      pz      :     0.123166  p :     0.408621
      px      :     0.101717
      py      :     0.183739
      dz2     :     0.018078  d :     0.105443
      dxz     :     0.007737
      dyz     :     0.028049
      dx2y2   :     0.027014
      dxy     :     0.024566
 97 O s       :     3.188484  s :     3.188484
      pz      :     1.491381  p :     4.484092
      px      :     1.417326
      py      :     1.575385
      dz2     :     0.018380  d :     0.061372
      dxz     :     0.004211
      dyz     :     0.015095
      dx2y2   :     0.015943
      dxy     :     0.007743
      f0      :     0.001735  f :     0.016281
      f+1     :     0.003246
      f-1     :     0.004310
      f+2     :     0.002149
      f-2     :     0.000297
      f+3     :     0.002176
      f-3     :     0.002368
 98 H s       :     0.626402  s :     0.626402
      pz      :     0.168809  p :     0.389176
      px      :     0.090966
      py      :     0.129401
      dz2     :     0.035785  d :     0.104155
      dxz     :     0.022472
      dyz     :     0.028726
      dx2y2   :     0.009306
      dxy     :     0.007865
 99 H s       :     0.630444  s :     0.630444
      pz      :     0.096627  p :     0.384297
      px      :     0.173691
      py      :     0.113979
      dz2     :     0.008507  d :     0.101903
      dxz     :     0.028312
      dyz     :     0.003609
      dx2y2   :     0.030558
      dxy     :     0.030918
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
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252 Q 
253 Q 
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255 Q 
256 Q 
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266 Q 
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286 Q 
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297 Q 
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300 Q 
301 Q 
302 Q 
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305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
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314 Q 
315 Q 
316 Q 
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318 Q 
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320 Q 
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324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
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338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
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347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
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410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
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426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
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444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 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      6.5587     6.0000    -0.5587     3.6108     3.6108     0.0000
  1 H      0.7686     1.0000     0.2314     0.9718     0.9718    -0.0000
  2 H      0.8154     1.0000     0.1846     0.9367     0.9367     0.0000
  3 C      5.6735     6.0000     0.3265     2.5548     2.5548    -0.0000
  4 H      0.8753     1.0000     0.1247     1.0329     1.0329     0.0000
  5 H      0.8891     1.0000     0.1109     1.0280     1.0280     0.0000
  6 C      6.2130     6.0000    -0.2130     3.6072     3.6072    -0.0000
  7 H      0.9250     1.0000     0.0750     1.0425     1.0425    -0.0000
  8 H      0.8262     1.0000     0.1738     0.9740     0.9740    -0.0000
  9 C      6.3860     6.0000    -0.3860     3.9477     3.9477     0.0000
 10 H      0.7969     1.0000     0.2031     0.9519     0.9519     0.0000
 11 H      0.7324     1.0000     0.2676     0.8868     0.8868     0.0000
 12 O      8.5299     8.0000    -0.5299     1.9181     1.9181    -0.0000
 13 H      0.7263     1.0000     0.2737     0.9712     0.9712     0.0000
 14 O      8.5173     8.0000    -0.5173     1.8431     1.8431     0.0000
 15 H      0.7732     1.0000     0.2268     0.9848     0.9848     0.0000
 16 O      8.6315     8.0000    -0.6315     1.9538     1.9538    -0.0000
 17 H      0.7160     1.0000     0.2840     0.9469     0.9469    -0.0000
 18 H      0.6840     1.0000     0.3160     0.9243     0.9243     0.0000
 19 O      8.6924     8.0000    -0.6924     1.9885     1.9885     0.0000
 20 H      0.6412     1.0000     0.3588     0.9132     0.9132     0.0000
 21 H      0.6809     1.0000     0.3191     0.9027     0.9027     0.0000
 22 O      8.4861     8.0000    -0.4861     1.9689     1.9689     0.0000
 23 H      0.6949     1.0000     0.3051     0.9375     0.9375    -0.0000
 24 H      0.7960     1.0000     0.2040     1.0135     1.0135    -0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0463 B(  0-C ,  2-H ) :   1.0040 B(  0-C ,  3-C ) :   0.3891 
B(  0-C ,  6-C ) :   0.1382 B(  0-C , 14-O ) :   0.8155 B(  3-C ,  4-H ) :   1.0633 
B(  3-C ,  5-H ) :   0.9424 B(  3-C ,  6-C ) :   0.6462 B(  3-C ,  9-C ) :   0.1010 
B(  3-C , 25-O ) :  -0.1146 B(  6-C ,  7-H ) :   1.0477 B(  6-C ,  8-H ) :   1.0512 
B(  6-C ,  9-C ) :   0.7386 B(  6-C , 12-O ) :  -0.1327 B(  9-C , 10-H ) :   1.0110 
B(  9-C , 11-H ) :   0.9766 B(  9-C , 12-O ) :   1.0347 B( 12-O , 13-H ) :   0.9066 
B( 14-O , 15-H ) :   0.9225 B( 16-O , 17-H ) :   0.8635 B( 16-O , 18-H ) :   0.9062 
B( 19-O , 20-H ) :   0.8647 B( 19-O , 21-H ) :   0.9110 B( 22-O , 23-H ) :   0.8922 
B( 22-O , 24-H ) :   0.9740 B( 25-O , 26-H ) :   0.9619 B( 25-O , 27-H ) :   0.9277 
B( 28-O , 29-H ) :   0.9338 B( 28-O , 30-H ) :   0.9686 B( 31-O , 32-H ) :   0.9137 
B( 31-O , 33-H ) :   0.8856 B( 34-O , 35-H ) :   0.9436 B( 34-O , 36-H ) :   0.9675 
B( 37-O , 38-H ) :   0.8758 B( 37-O , 39-H ) :   0.8841 B( 40-O , 41-H ) :   0.9337 
B( 40-O , 42-H ) :   0.9571 B( 43-O , 44-H ) :   0.8308 B( 43-O , 45-H ) :   0.9377 
B( 46-O , 47-H ) :   0.9046 B( 46-O , 48-H ) :   0.9491 B( 49-O , 50-H ) :   0.8960 
B( 49-O , 51-H ) :   0.9140 B( 52-O , 53-H ) :   0.9461 B( 52-O , 54-H ) :   0.9425 
B( 55-O , 56-H ) :   0.9250 B( 55-O , 57-H ) :   0.9104 B( 58-O , 59-H ) :   0.9014 
B( 58-O , 60-H ) :   0.8952 B( 61-O , 62-H ) :   0.9524 B( 61-O , 63-H ) :   0.9577 
B( 64-O , 65-H ) :   0.8924 B( 64-O , 66-H ) :   0.8441 B( 67-O , 68-H ) :   0.9753 
B( 67-O , 69-H ) :   0.9535 B( 70-O , 71-H ) :   0.9302 B( 70-O , 72-H ) :   0.9662 
B( 73-O , 74-H ) :   0.9203 B( 73-O , 75-H ) :   0.9429 B( 76-O , 77-H ) :   0.9230 
B( 76-O , 78-H ) :   0.9284 B( 79-O , 80-H ) :   1.0205 B( 79-O , 81-H ) :   0.8514 
B( 82-O , 83-H ) :   0.9611 B( 82-O , 84-H ) :   0.9205 B( 85-O , 86-H ) :   0.9357 
B( 85-O , 87-H ) :   0.9572 B( 88-O , 89-H ) :   0.8587 B( 88-O , 90-H ) :   0.9208 
B( 91-O , 92-H ) :   0.8608 B( 91-O , 93-H ) :   0.8703 B( 94-O , 95-H ) :   0.9308 
B( 94-O , 96-H ) :   0.9483 B( 97-O , 98-H ) :   0.9797 B( 97-O , 99-H ) :   0.9634 


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

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

Total SCF time: 0 days 0 hours 10 min 16 sec 

Total time                  ....     616.921 sec
Sum of individual times     ....     600.307 sec  ( 97.3%)

Fock matrix formation       ....     536.490 sec  ( 87.0%)
  Split-RI-J                ....      44.357 sec  (  8.3% of F)
  Chain of spheres X        ....     451.246 sec  ( 84.1% of F)
  XC integration            ....      32.605 sec  (  6.1% of F)
    Basis function eval.    ....       6.140 sec  ( 18.8% of XC)
    Density eval.           ....      13.430 sec  ( 41.2% of XC)
    XC-Functional eval.     ....       0.287 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.094 sec  ( 24.8% of XC)
Diagonalization             ....       9.806 sec  (  1.6%)
Density matrix formation    ....       1.857 sec  (  0.3%)
Population analysis         ....       3.041 sec  (  0.5%)
Initial guess               ....       5.179 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.612 sec  (  1.7%)
SOSCF solution              ....      11.980 sec  (  1.9%)
Grid generation             ....      21.344 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1002.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2621.388765185542
-------------------------   --------------------



           ************************************************************
           *        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                  ...  634
Basis set dimensions             ... 2488
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 ( 25.3 sec)
RI-J gradient            (SHARK) ... done (  9.9 sec)
COSX-gradient                    ... done (111.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1602 FIXED CARTESIAN COORDINATES
   1   C   :   -0.012271403   -0.019616247   -0.010179702
   2   H   :   -0.007556670    0.004681133   -0.001849446
   3   H   :   -0.002127769   -0.000201751    0.013337128
   4   C   :   -0.011463446   -0.027418500    0.017091430
   5   H   :    0.019551092    0.005248757   -0.002943607
   6   H   :    0.006320195    0.004431495   -0.008730470
   7   C   :    0.005872938    0.017424610   -0.020542500
   8   H   :   -0.014093357   -0.014658182    0.008772781
   9   H   :   -0.007679850    0.009042819   -0.005490196
  10   C   :    0.020423923    0.031300671    0.017291460
  11   H   :   -0.009578723   -0.005350076    0.010485596
  12   H   :   -0.015273587    0.023108600    0.004933868
  13   O   :    0.008174246   -0.032463317    0.001509164
  14   H   :    0.005567037   -0.007242633   -0.015408141
  15   O   :   -0.002086562    0.020842995   -0.007911781
  16   H   :    0.007611567   -0.004038717   -0.000831623
  17   O   :   -0.007145666    0.004871516   -0.013701139
  18   H   :    0.008031593    0.000003238    0.013291722
  19   H   :    0.003171393   -0.010736258    0.005158799
  20   O   :    0.014260517   -0.022701652    0.004991623
  21   H   :   -0.017492720    0.032248945   -0.014679588
  22   H   :   -0.002594511   -0.008724958    0.000766346
  23   O   :    0.002022559    0.003537086   -0.010775173
  24   H   :    0.008806851   -0.006614557    0.002076056
  25   H   :   -0.002737358   -0.000652392    0.014751390
  26   O   :    0.020902167    0.029914695    0.000138176
  27   H   :   -0.001613583   -0.017419939   -0.003046496
  28   H   :   -0.017906841   -0.010599648   -0.002522635
  29   O   :   -0.031674969   -0.030300647   -0.017260381
  30   H   :   -0.000770488    0.010477563   -0.008390242
  31   H   :    0.029332474    0.021938976    0.025982724
  32   O   :    0.014934173   -0.000916800   -0.007241288
  33   H   :   -0.000692061    0.000567958    0.005088967
  34   H   :    0.000174409    0.009504679   -0.003909349
  35   O   :    0.035819293   -0.015893870   -0.007928812
  36   H   :   -0.009371868   -0.003234420   -0.025217747
  37   H   :   -0.020665984    0.020682804    0.038760789
  38   O   :    0.016448555    0.001303293   -0.034526888
  39   H   :    0.006272670    0.011495568    0.025025532
  40   H   :   -0.022498291   -0.010718262    0.012806798
  41   O   :   -0.008449538   -0.030138014   -0.035417670
  42   H   :   -0.006221539   -0.003246635   -0.001092636
  43   H   :    0.006217261    0.022920049    0.026547686
  44   O   :   -0.015868007    0.011057866    0.016179506
  45   H   :    0.010948136   -0.022605951   -0.015044349
  46   H   :    0.014611664   -0.002725839    0.004512183
  47   O   :   -0.004794480   -0.019153312   -0.003119698
  48   H   :    0.009956470    0.006018812    0.001763121
  49   H   :   -0.004364254    0.002504951   -0.007620182
  50   O   :    0.003974378    0.018550645   -0.001895898
  51   H   :   -0.011425656   -0.012715473   -0.013519587
  52   H   :    0.001163984   -0.002920717    0.007333417
  53   O   :    0.013619787    0.013091428    0.032647137
  54   H   :   -0.002089141   -0.019665100   -0.040512673
  55   H   :   -0.013038426    0.008982813    0.012791730
  56   O   :   -0.024493276    0.024597982    0.003610790
  57   H   :    0.017494408   -0.021585938    0.012248724
  58   H   :   -0.004483927    0.001792512   -0.011091799
  59   O   :    0.013474117   -0.012022393    0.005272963
  60   H   :   -0.007519124   -0.001295501   -0.016785528
  61   H   :   -0.004440109    0.014589788    0.005755149
  62   O   :   -0.000485588   -0.012497099   -0.008394482
  63   H   :   -0.003705377   -0.002864053    0.010077765
  64   H   :    0.004738851    0.007325464    0.001162647
  65   O   :   -0.006475771   -0.014216657    0.001563776
  66   H   :    0.001084668    0.014600085   -0.010850684
  67   H   :   -0.001431644    0.001177486   -0.001210778
  68   O   :   -0.002209806    0.008692461   -0.047083269
  69   H   :   -0.010259519    0.020373191    0.018494990
  70   H   :    0.015387404   -0.030078627    0.017357027
  71   O   :    0.003975657    0.007885808   -0.004160652
  72   H   :    0.002361093   -0.006847544    0.016708988
  73   H   :   -0.003282120   -0.002110817   -0.005640946
  74   O   :   -0.007770344    0.019379204   -0.016939029
  75   H   :    0.006672706   -0.000985769    0.005686720
  76   H   :   -0.004035298   -0.005374843    0.007629006
  77   O   :    0.023382680    0.011719193    0.017521489
  78   H   :   -0.018646809   -0.023096195   -0.007891811
  79   H   :   -0.006303055    0.014080775   -0.002273884
  80   O   :    0.044390911    0.001594876   -0.006425813
  81   H   :   -0.027349458    0.012455039    0.027455387
  82   H   :   -0.002441019   -0.008785532   -0.017013780
  83   O   :   -0.012512357   -0.033757656    0.024920636
  84   H   :    0.006776375    0.011406868    0.007226515
  85   H   :   -0.002054318    0.023762845   -0.013255823
  86   O   :   -0.020653971   -0.001057380    0.009893013
  87   H   :    0.004105277    0.003487613   -0.001616209
  88   H   :    0.004634905   -0.002267113   -0.000438676
  89   O   :    0.015367844   -0.007369364   -0.018682221
  90   H   :   -0.019583671    0.004242130    0.009208706
  91   H   :    0.002626546    0.005392241    0.019059659
  92   O   :   -0.012253727   -0.002243747   -0.001328077
  93   H   :    0.001020583    0.007500201   -0.008119917
  94   H   :    0.007638932   -0.004573094    0.001058447
  95   O   :    0.009284049    0.032793676    0.014499510
  96   H   :   -0.005244194   -0.003421836   -0.005377175
  97   H   :   -0.004642166   -0.019309943   -0.011046364
  98   O   :   -0.006232805   -0.003136379   -0.026504725
  99   H   :   -0.006970945    0.013965132    0.018759020
 100   H   :    0.012618323   -0.007902666   -0.004046221
 101   Q   :    0.158928315   -0.070828528   -0.198258359
 102   Q   :   -0.213789353    0.198121361   -0.014095089
 103   Q   :    0.055420901   -0.136066123    0.212859849
 104   Q   :    0.132491744   -0.148040192   -0.230024836
 105   Q   :   -0.238819126   -0.099215409    0.102315843
 106   Q   :    0.113320840    0.250237137    0.116187358
 107   Q   :    0.101028835   -0.132172609    0.238340557
 108   Q   :   -0.178720830    0.216345604   -0.041653782
 109   Q   :    0.075912124   -0.086783840   -0.196268346
 110   Q   :   -0.226568659    0.101948142    0.008249124
 111   Q   :    0.214375822    0.101087081   -0.058339629
 112   Q   :    0.013105005   -0.214279470    0.047282021
 113   Q   :   -0.117202969   -0.276758565    0.092214611
 114   Q   :    0.020990963    0.179771815    0.141953598
 115   Q   :    0.098312261    0.080878248   -0.236670166
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 396   Q   :    0.029312731    0.194104253    0.253223370
 397   Q   :    0.042243448   -0.249008613    0.031083584
 398   Q   :   -0.035583978    0.282132934    0.001692234
 399   Q   :    0.139698845   -0.141306160    0.207360593
 400   Q   :   -0.103374374   -0.132305652   -0.204420379
 401   Q   :    0.142405265   -0.009484140   -0.225857759
 402   Q   :    0.073178958   -0.065189976    0.278157271
 403   Q   :   -0.213991270    0.077033864   -0.045054979
 404   Q   :    0.278855043    0.014989098   -0.057606657
 405   Q   :   -0.098311868   -0.087723831    0.219405271
 406   Q   :   -0.163374928    0.071082822   -0.163863132
 407   Q   :   -0.265014473   -0.112151335   -0.179816108
 408   Q   :    0.249759811    0.034776033   -0.182845446
 409   Q   :    0.006060477    0.079681120    0.364651933
 410   Q   :   -0.115499289   -0.227701879   -0.101503661
 411   Q   :    0.012570425    0.261012166   -0.098645937
 412   Q   :    0.112501606   -0.018255762    0.199003711
 413   Q   :   -0.191959421    0.044167189   -0.196385262
 414   Q   :   -0.019718725    0.011638663    0.247635185
 415   Q   :    0.220144953   -0.048691393   -0.064899779
 416   Q   :   -0.243205109    0.006227568    0.135320953
 417   Q   :    0.176614158    0.196336005   -0.061855268
 418   Q   :    0.065393338   -0.200796104   -0.076837479
 419   Q   :    0.168211137   -0.105800792   -0.185814678
 420   Q   :   -0.157448758    0.225013562   -0.034778432
 421   Q   :   -0.013660427   -0.107725556    0.216073130
 422   Q   :    0.177922547   -0.233340123   -0.028077930
 423   Q   :   -0.015003744    0.182269893   -0.187378230
 424   Q   :   -0.163277074    0.041999043    0.215401209
 425   Q   :   -0.110006432    0.124544636   -0.176978012
 426   Q   :    0.209348526    0.055139072    0.119320213
 427   Q   :   -0.102307659   -0.186334149    0.080622903
 428   Q   :   -0.012125925   -0.002918783   -0.275744162
 429   Q   :    0.233809410    0.032804268    0.145955086
 430   Q   :   -0.225019134   -0.036789388    0.139641390
 431   Q   :    0.065423159    0.229222047   -0.087238253
 432   Q   :   -0.214214018   -0.074553150    0.130049720
 433   Q   :    0.143005101   -0.152842198   -0.038848942
 434   Q   :    0.258005540   -0.082094407    0.087153923
 435   Q   :   -0.230449814    0.049624234    0.127117658
 436   Q   :   -0.024353435    0.032804377   -0.214619945
 437   Q   :   -0.283515323    0.045505035   -0.011854099
 438   Q   :    0.172521112    0.117084487   -0.175096711
 439   Q   :    0.113413016   -0.150995184    0.194245542
 440   Q   :   -0.098141403    0.118682053   -0.222285089
 441   Q   :    0.151231369    0.122172666    0.220690580
 442   Q   :   -0.044548823   -0.252479851   -0.001179512
 443   Q   :    0.048529734   -0.260863895    0.037814571
 444   Q   :    0.157551876    0.221618326   -0.008041435
 445   Q   :   -0.209887497    0.039471583   -0.042863235
 446   Q   :    0.156739138    0.255780912    0.043421302
 447   Q   :   -0.129146322   -0.099408816   -0.261195245
 448   Q   :   -0.020865387   -0.152123758    0.214701789
 449   Q   :    0.232230694    0.033745410    0.152447965
 450   Q   :   -0.196312418   -0.188812981    0.029065236
 451   Q   :   -0.038604421    0.150956650   -0.173474069
 452   Q   :    0.194353389   -0.056618083   -0.128842237
 453   Q   :   -0.253776966    0.102590518   -0.075887079
 454   Q   :    0.052500921   -0.046743055    0.198745852
 455   Q   :    0.133851125    0.111866756    0.249167049
 456   Q   :   -0.177972761    0.119208645   -0.148745954
 457   Q   :    0.051881871   -0.233286367   -0.089967379
 458   Q   :   -0.185639553   -0.051481122    0.267789814
 459   Q   :   -0.084312871    0.189629662   -0.194492983
 460   Q   :    0.263769111   -0.137177763   -0.063462095
 461   Q   :   -0.023178386   -0.014510801   -0.221242775
 462   Q   :   -0.182987830    0.061172986    0.202503618
 463   Q   :    0.195599835   -0.041171168    0.023750653
 464   Q   :    0.180548849    0.238792312   -0.086587321
 465   Q   :   -0.152350266    0.001354546    0.228347408
 466   Q   :   -0.024825820   -0.233556176   -0.147603795
 467   Q   :   -0.200985060    0.004765740   -0.197031985
 468   Q   :    0.289261615   -0.097695270   -0.036821930
 469   Q   :   -0.079623948    0.083270924    0.232214514
 470   Q   :   -0.020714631    0.253454828    0.134319692
 471   Q   :    0.029686784   -0.046016006   -0.277536280
 472   Q   :   -0.011462327   -0.198466509    0.141991140
 473   Q   :   -0.269631578    0.097100863   -0.017858962
 474   Q   :    0.125483262   -0.053909427    0.238836425
 475   Q   :    0.147864213   -0.047587271   -0.222986025
 476   Q   :   -0.071135761   -0.185545278   -0.198033292
 477   Q   :   -0.003824367    0.316018935   -0.066835798
 478   Q   :    0.072544929   -0.126916655    0.273494566
 479   Q   :    0.041445271    0.210011934    0.149474764
 480   Q   :   -0.178053640   -0.001283729   -0.212134171
 481   Q   :    0.133460679   -0.210879024    0.076270914
 482   Q   :    0.123673174    0.171813212   -0.152098138
 483   Q   :   -0.159043297   -0.200075647   -0.055276168
 484   Q   :    0.031480766    0.026316754    0.209994428
 485   Q   :   -0.274756987    0.058259447   -0.066280076
 486   Q   :    0.124352045   -0.222426021    0.117902284
 487   Q   :    0.142741789    0.159383225   -0.063592532
 488   Q   :    0.143534205   -0.122647361    0.140394446
 489   Q   :   -0.047925595   -0.020936338   -0.288404191
 490   Q   :   -0.111208268    0.147021074    0.140551500
 491   Q   :    0.200272304   -0.243304138   -0.038103849
 492   Q   :    0.005546386    0.220810007   -0.135601857
 493   Q   :   -0.220147223    0.023553393    0.172804476
 494   Q   :   -0.204704415    0.160035863   -0.101527408
 495   Q   :   -0.008345176   -0.249756002    0.072879312
 496   Q   :    0.210421464    0.093380724    0.031115874
 497   Q   :   -0.105475365   -0.035247962    0.238354674
 498   Q   :    0.210505203    0.166240461   -0.069833481
 499   Q   :   -0.114407555   -0.137026480   -0.165782439
 500   Q   :    0.173071131    0.079242768    0.215222210
 501   Q   :   -0.074708179    0.187171181   -0.229125096
 502   Q   :   -0.110374815   -0.271070845    0.026391540
 503   Q   :    0.022757294    0.082193949    0.264459266
 504   Q   :    0.078431826   -0.227204837   -0.111518860
 505   Q   :   -0.112184011    0.150434667   -0.147240648
 506   Q   :   -0.078069750   -0.110467465    0.284804502
 507   Q   :    0.263816782   -0.030669159   -0.135805196
 508   Q   :   -0.183765861    0.144820476   -0.156130023
 509   Q   :   -0.207592570   -0.140686696    0.170164050
 510   Q   :    0.052610094   -0.038927014   -0.261823226
 511   Q   :    0.152898499    0.185479094    0.102918897
 512   Q   :   -0.192677001    0.189816777   -0.108298630
 513   Q   :    0.035324650   -0.280706073   -0.085491857
 514   Q   :    0.167068317    0.092608683    0.184292104
 515   Q   :    0.157972301    0.205774261   -0.109609262
 516   Q   :   -0.238799788   -0.065722626   -0.085968998
 517   Q   :    0.096085947   -0.136365640    0.191544124
 518   Q   :   -0.150152506    0.221509749    0.083259778
 519   Q   :   -0.030111934   -0.253855453    0.139807780
 520   Q   :    0.179400649    0.028842441   -0.218207038
 521   Q   :    0.038844634    0.083773105   -0.287372217
 522   Q   :   -0.012407637    0.207259510    0.193210018
 523   Q   :   -0.028180644   -0.292505556    0.095295435
 524   Q   :    0.050900664   -0.267125878   -0.057737820
 525   Q   :    0.141329797    0.208890392   -0.109354069
 526   Q   :   -0.195582990    0.047560921    0.166386769
 527   Q   :    0.156006601   -0.214652341    0.059286809
 528   Q   :   -0.120535350    0.129340848    0.202278631
 529   Q   :   -0.031444884    0.088442259   -0.266279371
 530   Q   :   -0.249910477    0.002139354    0.051825111
 531   Q   :    0.244150937   -0.054615218    0.164084928
 532   Q   :    0.009797605    0.055538659   -0.208253057
 533   Q   :   -0.218924451    0.088704182   -0.164862029
 534   Q   :    0.107377334   -0.258512286    0.070557912
 535   Q   :    0.105355490    0.170845558    0.101505413
 536   Q   :   -0.112018782   -0.189699492   -0.142203403
 537   Q   :   -0.141512464    0.182678836    0.164905291
 538   Q   :    0.244523136    0.006002869   -0.024701473
 539   Q   :   -0.022227521    0.173602086    0.193927710
 540   Q   :    0.025421294    0.049950332   -0.239970542
 541   Q   :   -0.005860311   -0.218275398    0.051709627
 542   Q   :   -0.057701287   -0.123531251   -0.207153076
 543   Q   :    0.206819490    0.210088907    0.045025229
 544   Q   :   -0.144191961   -0.078105320    0.164941014
 545   Q   :    0.208950314    0.224203685    0.023094658
 546   Q   :    0.037960478   -0.250187185    0.124883159
 547   Q   :   -0.242957451    0.032013365   -0.146074959
 548   Q   :    0.242823967   -0.017660278   -0.005439776
 549   Q   :   -0.163596152    0.012717705    0.174300072
 550   Q   :   -0.073520054    0.003696916   -0.163546941
 551   Q   :   -0.151492995    0.182891551    0.171939241
 552   Q   :    0.222757653   -0.178060031    0.109356377
 553   Q   :   -0.067684896   -0.015196952   -0.275044635
 554   Q   :   -0.002976004   -0.021503548   -0.224374047
 555   Q   :   -0.164942846    0.165571585    0.169419733
 556   Q   :    0.161566225   -0.149419078    0.058158030
 557   Q   :   -0.191172336    0.245311869   -0.071956264
 558   Q   :    0.228641529   -0.065714986   -0.143454271
 559   Q   :   -0.033817422   -0.177401267    0.209122547
 560   Q   :   -0.050956927   -0.284280778    0.035370509
 561   Q   :    0.195727437    0.143801808    0.170013694
 562   Q   :   -0.142269094    0.140303198   -0.199800539
 563   Q   :    0.014051671   -0.103964065   -0.264100272
 564   Q   :   -0.004406064    0.276729723    0.051559295
 565   Q   :    0.000444809   -0.175230630    0.210952724
 566   Q   :   -0.245264608   -0.051898183   -0.075217536
 567   Q   :    0.107159571   -0.001207361    0.278170547
 568   Q   :    0.145959933    0.057359596   -0.201364750
 569   Q   :    0.206981140   -0.138311338   -0.026363243
 570   Q   :   -0.254471404   -0.077912615    0.073654047
 571   Q   :    0.040929199    0.209983838   -0.040734384
 572   Q   :   -0.034029446    0.242674535   -0.162416010
 573   Q   :    0.015758558   -0.252498011   -0.102969746
 574   Q   :    0.008172253    0.016828683    0.270182057
 575   Q   :    0.068300979    0.080007749   -0.258800518
 576   Q   :   -0.161978206    0.134565029    0.159362689
 577   Q   :    0.078996863   -0.223985883    0.103830492
 578   Q   :   -0.108443934   -0.260101145    0.096453658
 579   Q   :    0.008304378    0.253003525    0.171852450
 580   Q   :    0.101331711    0.008311435   -0.270333423
 581   Q   :    0.148860105   -0.001049477    0.176721413
 582   Q   :   -0.281816302    0.039503073   -0.025566783
 583   Q   :    0.125849104   -0.023773636   -0.143897381
 584   Q   :    0.077403102   -0.019296063    0.259495929
 585   Q   :   -0.159976231   -0.239812436   -0.136857994
 586   Q   :    0.085440341    0.256227397   -0.133806981
 587   Q   :    0.056881810    0.239118527   -0.102126995
 588   Q   :    0.064323742   -0.099817731    0.245711173
 589   Q   :   -0.121665749   -0.138326144   -0.146147424
 590   Q   :   -0.086661106    0.189515766    0.100190227
 591   Q   :    0.275024838   -0.068626780    0.003522749
 592   Q   :   -0.180095096   -0.129527091   -0.119627049
 593   Q   :   -0.239694034   -0.107678440   -0.119390609
 594   Q   :    0.183308528    0.217523737   -0.130088100
 595   Q   :    0.056694200   -0.109452232    0.243226386
 596   Q   :    0.192473033   -0.160626897    0.049970673
 597   Q   :    0.011683625    0.232598628   -0.102907300
 598   Q   :   -0.200956845   -0.082548273    0.043027003
 599   Q   :   -0.154162334    0.204344803    0.049512331
 600   Q   :    0.270209729    0.004361556    0.022821397
 601   Q   :   -0.111824877   -0.207706938   -0.066683835
 602   Q   :    0.183807757   -0.072789462    0.211723440
 603   Q   :    0.058134238    0.072071393   -0.278069057
 604   Q   :   -0.237729085    0.003245960    0.059013071
 605   Q   :   -0.009164879   -0.100767879   -0.260880161
 606   Q   :   -0.175368021    0.077247881    0.151076967
 607   Q   :    0.187876732    0.016702274    0.112617678
 608   Q   :    0.145472419    0.138572457    0.170980423
 609   Q   :   -0.017820071    0.108062707   -0.263022406
 610   Q   :   -0.126431262   -0.247428435    0.095598016
 611   Q   :   -0.099813546    0.231041002   -0.107374576
 612   Q   :    0.257548111   -0.110732915   -0.060294601
 613   Q   :   -0.160068560   -0.127127849    0.172710977
 614   Q   :   -0.178130100   -0.192561811    0.152132663
 615   Q   :    0.298406946   -0.083239122   -0.075109485
 616   Q   :   -0.122399720    0.280739185   -0.081881898
 617   Q   :    0.302652740   -0.011977064   -0.026703683
 618   Q   :   -0.166951567    0.016530184   -0.189825919
 619   Q   :   -0.137684638   -0.019274410    0.224488951
 620   Q   :   -0.061761061   -0.007411363   -0.275616250
 621   Q   :    0.260303340   -0.081632468    0.128939802
 622   Q   :   -0.192443353    0.078576047    0.147642403
 623   Q   :    0.061854184    0.229488504   -0.141423834
 624   Q   :    0.200412047   -0.191649167    0.071259784
 625   Q   :   -0.274151820   -0.038665626    0.079927802
 626   Q   :    0.066194253   -0.175211917   -0.202971650
 627   Q   :    0.194238743    0.118786973    0.173472217
 628   Q   :   -0.252840259    0.065574473    0.032936162
 629   Q   :    0.043567825   -0.058992175   -0.274002333
 630   Q   :    0.147764485    0.099467822    0.191869466
 631   Q   :   -0.189243028   -0.041245252    0.075911030
 632   Q   :    0.097846754    0.044832859    0.257788061
 633   Q   :   -0.232607655    0.049089645   -0.105908496
 634   Q   :    0.131767874   -0.098301818   -0.150581776

Difference to translation invariance:
           :    0.0000985078   -0.0006331631   -0.0002228838

Difference to rotation invariance:
           :    0.0070013538    0.0057283436   -0.0116192729

Norm of the cartesian gradient     ...    6.3141878476
RMS gradient                       ...    0.1447812233
MAX gradient                       ...    0.3646519331

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

Total SCF gradient time            ...      183.120 sec

One electron gradient       ....      25.348 sec  ( 13.8%)
RI-J Coulomb gradient       ....       9.860 sec  (  5.4%)
COSX gradient               ....     111.696 sec  ( 61.0%)
XC gradient                 ....      15.555 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 726.3 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                                         ... final055.orca.gbw
Electron density                                ... final055.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.226498, 19.065381 20.126339)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.28059      -0.15767      -1.38564
Nuclear contribution   :      0.22931      11.84254      -7.63209
                        -----------------------------------------
Total Dipole Moment    :      1.50991      11.68487      -9.01772
                        -----------------------------------------
Magnitude (a.u.)       :     14.83696
Magnitude (Debye)      :     37.71255



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002212     0.001624     0.001506 
Rotational constants in MHz :    66.315748    48.672544    45.160650 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -5.792193     1.579626   -13.568000 
x,y,z [Debye]:   -14.722584     4.015091   -34.487116 

 

Timings for individual modules:

Sum of individual times         ...      822.098 sec (=  13.702 min)
GTO integral calculation        ...       12.671 sec (=   0.211 min)   1.5 %
SCF iterations                  ...      621.612 sec (=  10.360 min)  75.6 %
SCF Gradient evaluation         ...      187.815 sec (=   3.130 min)  22.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 49 seconds 746 msec
