
                                 *****************
                                 * 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 = final095.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.94  12.31  9.49  #1
| 28>   H  10.63  11.4  8.94  #2
| 29>   H  11.57  12.89  8.84  #3
| 30>   C  11.47  11.99  10.88  #4
| 31>   H  12.5  11.7  10.73  #5
| 32>   H  11.48  12.91  11.48  #6
| 33>   C  10.68  10.8  11.47  #7
| 34>   H  10.05  10.48  10.73  #8
| 35>   H  10.16  11.16  12.36  #9
| 36>   C  11.59  9.68  11.97  #10
| 37>   H  12.54  10.03  12.2  #11
| 38>   H  11.88  8.98  11.12  #12
| 39>   O  11.12  8.83  13.06  #13
| 40>   H  10.2  8.7  12.98  #14
| 41>   O  9.62  12.96  9.71  #15
| 42>   H  9.31  13.14  8.79  #16
| 43>   O  8.69  14.45  11.92  #17
| 44>   H  9.11  13.87  11.24  #18
| 45>   H  9.02  14.33  12.81  #19
| 46>   O  15.41  9.32  11.32  #20
| 47>   H  15.23  9.32  12.28  #21
| 48>   H  14.67  8.76  11.04  #22
| 49>   O  12.6  15.11  14.03  #23
| 50>   H  13.22  15.85  14.07  #24
| 51>   H  12.91  14.52  13.3  #25
| 52>   O  13.02  10.22  7.6  #26
| 53>   H  12.3  9.69  7.27  #27
| 54>   H  13.68  9.52  7.51  #28
| 55>   O  8.89  8.26  8.84  #29
| 56>   H  9.32  8.86  8.25  #30
| 57>   H  8.49  7.59  8.28  #31
| 58>   O  13.18  6.31  11.94  #32
| 59>   H  13.37  5.39  12.13  #33
| 60>   H  12.21  6.32  11.95  #34
| 61>   O  12.3  17.95  12.94  #35
| 62>   H  12.41  17.12  12.43  #36
| 63>   H  11.37  17.95  13.25  #37
| 64>   O  14.33  12.59  7.31  #38
| 65>   H  13.62  11.94  7.27  #39
| 66>   H  14.79  12.34  8.09  #40
| 67>   O  12.72  13.41  16.26  #41
| 68>   H  12.55  13.73  15.36  #42
| 69>   H  12.77  14.23  16.76  #43
| 70>   O  6.59  5.98  10.66  #44
| 71>   H  6.95  6.04  11.58  #45
| 72>   H  7.15  6.55  10.07  #46
| 73>   O  6.34  15.98  11.36  #47
| 74>   H  7  15.36  11.69  #48
| 75>   H  5.51  15.69  11.79  #49
| 76>   O  15.1  9  14.01  #50
| 77>   H  14.31  8.61  14.37  #51
| 78>   H  15.72  8.19  13.86  #52
| 79>   O  12.58  8.82  15.66  #53
| 80>   H  12.53  7.98  16.16  #54
| 81>   H  12.14  8.82  14.8  #55
| 82>   O  7.89  9.77  13.15  #56
| 83>   H  7.45  10.6  13.36  #57
| 84>   H  7.77  9.84  12.22  #58
| 85>   O  12.43  15.71  10.88  #59
| 86>   H  12.93  15.6  10.08  #60
| 87>   H  11.52  15.64  10.52  #61
| 88>   O  10.58  9.32  6.42  #62
| 89>   H  10.03  10.12  6.27  #63
| 90>   H  10.19  8.71  5.72  #64
| 91>   O  14.96  11.88  10.02  #65
| 92>   H  14.36  12.28  10.64  #66
| 93>   H  15.12  11  10.24  #67
| 94>   O  14.77  8.29  6.58  #68
| 95>   H  14.44  8.49  5.68  #69
| 96>   H  15.52  7.69  6.51  #70
| 97>   O  8.38  5.86  7.29  #71
| 98>   H  8.9  5.21  7.71  #72
| 99>   H  7.6  5.41  6.95  #73
|100>   O  14.21  13.37  12.58  #74
|101>   H  14.91  13.87  12.19  #75
|102>   H  14.62  12.67  13.1  #76
|103>   O  10.44  6.83  10.74  #77
|104>   H  9.89  7.25  10.11  #78
|105>   H  11.02  6.27  10.26  #79
|106>   O  8.62  7.74  5.11  #80
|107>   H  8.5  7.16  5.89  #81
|108>   H  8.96  7.08  4.46  #82
|109>   O  17.91  8.92  10.41  #83
|110>   H  16.99  9.12  10.58  #84
|111>   H  18.09  9.2  9.49  #85
|112>   O  8.66  13.36  7.06  #86
|113>   H  8.11  12.57  7.19  #87
|114>   H  8.12  13.97  6.56  #88
|115>   O  16.47  11.36  13.89  #89
|116>   H  15.92  10.63  14.19  #90
|117>   H  16.3  12.14  14.47  #91
|118>   O  7.55  10.11  10.26  #92
|119>   H  7.23  9.29  9.89  #93
|120>   H  7.72  10.62  9.44  #94
|121>   O  8.89  8.41  15.56  #95
|122>   H  8.28  7.67  15.88  #96
|123>   H  8.44  8.76  14.75  #97
|124>   O  10.03  16.48  10.11  #98
|125>   H  9.81  16.56  9.2  #99
|126>   H  9.24  16  10.49  #100
|127>   O  16.6  10.25  5.89  #101
|128>   H  16.8  11.24  5.95  #102
|129>   H  15.86  9.99  6.51  #103
|130>   O  13.7  7.87  9.8  #104
|131>   H  14.36  7.47  9.23  #105
|132>   H  13.44  7.21  10.51  #106
|133>   O  10.06  14.96  14.77  #107
|134>   H  9.88  14.29  15.48  #108
|135>   H  11.04  15.09  14.58  #109
|136>   Q  0.6645  14.3$  0.99$  16.54$
|137>   Q  0.6645  13.44$  2.06$  15.84$
|138>   Q  -1.3290  13.69$  1.57$  16.48$
|139>   Q  0.6645  3.46$  18.51$  10.53$
|140>   Q  0.6645  2.57$  18.56$  9.33$
|141>   Q  -1.3290  3.22$  18.78$  9.78$
|142>   Q  0.6645  18.22$  12.18$  1.56$
|143>   Q  0.6645  18.12$  12.29$  2.96$
|144>   Q  -1.3290  17.88$  11.95$  2.26$
|145>   Q  0.6645  18.09$  8.52$  15.78$
|146>   Q  0.6645  18$  7.11$  16.38$
|147>   Q  -1.3290  18.07$  7.67$  15.75$
|148>   Q  0.6645  10.17$  17.58$  7.17$
|149>   Q  0.6645  11.49$  18.15$  6.99$
|150>   Q  -1.3290  10.97$  17.56$  7.28$
|151>   Q  0.6645  2.88$  17.93$  4.53$
|152>   Q  0.6645  3.91$  17.26$  3.57$
|153>   Q  -1.3290  3.27$  17.79$  3.77$
|154>   Q  0.6645  17.8$  3.29$  6.22$
|155>   Q  0.6645  17.34$  3.71$  7.58$
|156>   Q  -1.3290  17.3$  3.73$  6.75$
|157>   Q  0.6645  6.12$  12.65$  14.46$
|158>   Q  0.6645  7.62$  12.62$  14.67$
|159>   Q  -1.3290  6.9$  12.38$  14.27$
|160>   Q  0.6645  5.88$  1.05$  12.36$
|161>   Q  0.6645  5.84$  0.57$  13.79$
|162>   Q  -1.3290  6.1$  1.06$  13.17$
|163>   Q  0.6645  7.49$  4.43$  4.49$
|164>   Q  0.6645  6.65$  5.76$  4.44$
|165>   Q  -1.3290  7.01$  5.03$  4.12$
|166>   Q  0.6645  10.71$  10.28$  0.86$
|167>   Q  0.6645  9.53$  9.26$  0.7$
|168>   Q  -1.3290  9.93$  10.02$  0.6$
|169>   Q  0.6645  11.99$  16.16$  5.73$
|170>   Q  0.6645  13.15$  15.51$  5.05$
|171>   Q  -1.3290  12.42$  15.87$  5.1$
|172>   Q  0.6645  4.02$  15.22$  2.58$
|173>   Q  0.6645  4.81$  15.12$  3.77$
|174>   Q  -1.3290  4.67$  15.44$  3.03$
|175>   Q  0.6645  13.42$  3.92$  8.4$
|176>   Q  0.6645  14.24$  2.69$  7.86$
|177>   Q  -1.3290  13.87$  3.46$  7.84$
|178>   Q  0.6645  4.69$  11.93$  6.1$
|179>   Q  0.6645  4.26$  11.52$  4.74$
|180>   Q  -1.3290  4.3$  12.05$  5.37$
|181>   Q  0.6645  5.25$  12.23$  19.94$
|182>   Q  0.6645  6.2$  11.21$  20.63$
|183>   Q  -1.3290  5.45$  11.5$  20.34$
|184>   Q  0.6645  12.74$  2.06$  18.28$
|185>   Q  0.6645  11.94$  0.96$  18.96$
|186>   Q  -1.3290  12.13$  1.74$  18.79$
|187>   Q  0.6645  11.97$  18.29$  1.28$
|188>   Q  0.6645  11.22$  17.05$  1.97$
|189>   Q  -1.3290  11.43$  17.6$  1.36$
|190>   Q  0.6645  18.1$  9.9$  7.08$
|191>   Q  0.6645  19.05$  10.59$  7.97$
|192>   Q  -1.3290  18.69$  9.91$  7.66$
|193>   Q  0.6645  1.55$  14.41$  8.49$
|194>   Q  0.6645  2.95$  14.11$  8.3$
|195>   Q  -1.3290  2.16$  14.1$  8.07$
|196>   Q  0.6645  12.64$  16.22$  8.02$
|197>   Q  0.6645  13.32$  15.11$  7.39$
|198>   Q  -1.3290  13.23$  15.66$  7.99$
|199>   Q  0.6645  15.17$  5.4$  16.12$
|200>   Q  0.6645  16.05$  4.32$  16.77$
|201>   Q  -1.3290  15.59$  5.01$  16.76$
|202>   Q  0.6645  14.32$  2.94$  5.17$
|203>   Q  0.6645  15.7$  3.34$  5.52$
|204>   Q  -1.3290  15.09$  3.12$  4.99$
|205>   Q  0.6645  21.15$  8.52$  13.66$
|206>   Q  0.6645  20.29$  7.6$  12.62$
|207>   Q  -1.3290  21.01$  7.92$  13.03$
|208>   Q  0.6645  10.96$  1.51$  7.1$
|209>   Q  0.6645  9.75$  1.86$  8.16$
|210>   Q  -1.3290  10.37$  2$  7.53$
|211>   Q  0.6645  3.88$  13.95$  15.29$
|212>   Q  0.6645  5.08$  14.78$  15.11$
|213>   Q  -1.3290  4.62$  14.07$  15.01$
|214>   Q  0.6645  6.28$  19.38$  12.92$
|215>   Q  0.6645  5.54$  19.87$  14.27$
|216>   Q  -1.3290  5.81$  19.32$  13.66$
|217>   Q  0.6645  3.12$  4.49$  10.76$
|218>   Q  0.6645  2.06$  5.44$  11.28$
|219>   Q  -1.3290  2.52$  4.75$  11.26$
|220>   Q  0.6645  4.13$  14.28$  19.2$
|221>   Q  0.6645  4.65$  13.21$  18.19$
|222>   Q  -1.3290  4.68$  13.7$  18.87$
|223>   Q  0.6645  18.54$  13.77$  10.76$
|224>   Q  0.6645  19.23$  14.91$  11.69$
|225>   Q  -1.3290  18.97$  14.13$  11.45$
|226>   Q  0.6645  17.17$  10.35$  2.84$
|227>   Q  0.6645  16.8$  9.45$  4.03$
|228>   Q  -1.3290  16.77$  9.71$  3.23$
|229>   Q  0.6645  10.87$  13.7$  20.54$
|230>   Q  0.6645  11.32$  15.25$  20.8$
|231>   Q  -1.3290  10.87$  14.49$  20.87$
|232>   Q  0.6645  12.91$  20.46$  14.8$
|233>   Q  0.6645  13.08$  19.25$  13.77$
|234>   Q  -1.3290  13.29$  19.79$  14.41$
|235>   Q  0.6645  18.17$  18.89$  16.09$
|236>   Q  0.6645  16.81$  18.69$  15.29$
|237>   Q  -1.3290  17.54$  19.09$  15.49$
|238>   Q  0.6645  5.75$  7.27$  7.81$
|239>   Q  0.6645  5.21$  8.55$  8.42$
|240>   Q  -1.3290  5.74$  7.89$  8.37$
|241>   Q  0.6645  3.66$  9.51$  11.2$
|242>   Q  0.6645  4.24$  10.84$  11.06$
|243>   Q  -1.3290  3.63$  10.31$  11.02$
|244>   Q  0.6645  17.77$  16.93$  2.73$
|245>   Q  0.6645  17.89$  15.39$  2.79$
|246>   Q  -1.3290  17.76$  16.17$  3.13$
|247>   Q  0.6645  7.32$  4.22$  10.48$
|248>   Q  0.6645  7.25$  3.15$  9.31$
|249>   Q  -1.3290  7.56$  3.55$  10.02$
|250>   Q  0.6645  8.81$  7.03$  1.89$
|251>   Q  0.6645  8.47$  7.07$  0.43$
|252>   Q  -1.3290  8.64$  7.43$  1.17$
|253>   Q  0.6645  15.21$  15.75$  8.58$
|254>   Q  0.6645  16.18$  14.49$  9.02$
|255>   Q  -1.3290  15.92$  15.32$  8.79$
|256>   Q  0.6645  18.17$  10.45$  17.44$
|257>   Q  0.6645  17.7$  10.88$  16.1$
|258>   Q  -1.3290  18.19$  10.49$  16.61$
|259>   Q  0.6645  15.26$  17.37$  16.09$
|260>   Q  0.6645  14.36$  18.26$  15.19$
|261>   Q  -1.3290  14.93$  17.65$  15.37$
|262>   Q  0.6645  8.19$  12.24$  20.42$
|263>   Q  0.6645  8.89$  10.95$  21.08$
|264>   Q  -1.3290  8.4$  11.4$  20.47$
|265>   Q  0.6645  11.17$  17.92$  16.06$
|266>   Q  0.6645  12.34$  18.79$  16.49$
|267>   Q  -1.3290  11.82$  18.14$  16.52$
|268>   Q  0.6645  19.73$  15.78$  7.32$
|269>   Q  0.6645  18.9$  15.93$  8.54$
|270>   Q  -1.3290  19.46$  15.57$  8.07$
|271>   Q  0.6645  16.39$  6.87$  19.51$
|272>   Q  0.6645  16.43$  6.24$  18.15$
|273>   Q  -1.3290  16.61$  6.83$  18.69$
|274>   Q  0.6645  12.39$  11.37$  3.7$
|275>   Q  0.6645  12.9$  11.63$  5.16$
|276>   Q  -1.3290  12.97$  11.57$  4.33$
|277>   Q  0.6645  6.22$  18.74$  9.09$
|278>   Q  0.6645  4.61$  18.72$  8.69$
|279>   Q  -1.3290  5.47$  18.63$  8.57$
|280>   Q  0.6645  3.7$  4.98$  17.53$
|281>   Q  0.6645  4.81$  4.33$  16.51$
|282>   Q  -1.3290  4.35$  4.93$  16.94$
|283>   Q  0.6645  11.8$  22.32$  10.92$
|284>   Q  0.6645  12.41$  20.95$  10.8$
|285>   Q  -1.3290  11.81$  21.51$  10.74$
|286>   Q  0.6645  6.54$  16.3$  5.28$
|287>   Q  0.6645  5.97$  15.3$  6.28$
|288>   Q  -1.3290  6.44$  15.57$  5.64$
|289>   Q  0.6645  6.59$  10.36$  7.45$
|290>   Q  0.6645  7.59$  10.95$  6.43$
|291>   Q  -1.3290  7.27$  10.79$  7.2$
|292>   Q  0.6645  15.84$  14.42$  14.28$
|293>   Q  0.6645  15.06$  13.85$  15.44$
|294>   Q  -1.3290  15.7$  13.93$  14.92$
|295>   Q  0.6645  17.03$  12.47$  9.89$
|296>   Q  0.6645  17.55$  12.93$  8.43$
|297>   Q  -1.3290  17.5$  12.89$  9.3$
|298>   Q  0.6645  4.93$  20.67$  8.79$
|299>   Q  0.6645  3.77$  21.46$  8.25$
|300>   Q  -1.3290  4.57$  21.32$  8.42$
|301>   Q  0.6645  3.04$  7.34$  4.42$
|302>   Q  0.6645  2.85$  8.44$  5.33$
|303>   Q  -1.3290  3.27$  8.04$  4.78$
|304>   Q  0.6645  17.14$  6.62$  5.02$
|305>   Q  0.6645  16.79$  5.87$  6.29$
|306>   Q  -1.3290  16.95$  6.56$  5.83$
|307>   Q  0.6645  3.39$  10.14$  13.44$
|308>   Q  0.6645  2.58$  11.2$  13.98$
|309>   Q  -1.3290  3.05$  10.56$  14.05$
|310>   Q  0.6645  6.08$  8.38$  17.59$
|311>   Q  0.6645  4.65$  7.68$  17.59$
|312>   Q  -1.3290  5.3$  8.16$  17.27$
|313>   Q  0.6645  16.32$  16.24$  18.41$
|314>   Q  0.6645  16.84$  17.46$  17.77$
|315>   Q  -1.3290  16.26$  16.86$  17.86$
|316>   Q  0.6645  3.85$  10.4$  8.91$
|317>   Q  0.6645  3.71$  9.82$  7.52$
|318>   Q  -1.3290  4.14$  10.05$  8.19$
|319>   Q  0.6645  4.24$  18.77$  13.09$
|320>   Q  0.6645  2.97$  18.06$  12.68$
|321>   Q  -1.3290  3.57$  18.63$  12.6$
|322>   Q  0.6645  3.66$  14.17$  11.48$
|323>   Q  0.6645  3.89$  14.3$  13.03$
|324>   Q  -1.3290  3.79$  14.59$  12.21$
|325>   Q  0.6645  12.26$  -0.41$  8.57$
|326>   Q  0.6645  13.43$  0.29$  7.85$
|327>   Q  -1.3290  12.65$  0$  7.95$
|328>   Q  0.6645  9.84$  18.93$  19.73$
|329>   Q  0.6645  10.36$  18.61$  18.3$
|330>   Q  -1.3290  9.97$  19.05$  18.87$
|331>   Q  0.6645  13.68$  4.81$  6.15$
|332>   Q  0.6645  13.8$  5.46$  4.81$
|333>   Q  -1.3290  13.5$  5.36$  5.58$
|334>   Q  0.6645  4.69$  17.21$  15.52$
|335>   Q  0.6645  5.64$  17.23$  14.35$
|336>   Q  -1.3290  5.23$  16.89$  14.98$
|337>   Q  0.6645  19.68$  12.67$  8.16$
|338>   Q  0.6645  20.25$  11.64$  9.18$
|339>   Q  -1.3290  20.21$  12.05$  8.43$
|340>   Q  0.6645  6.35$  8.91$  13.94$
|341>   Q  0.6645  5.61$  8.15$  15.02$
|342>   Q  -1.3290  6.04$  8.22$  14.29$
|343>   Q  0.6645  20.43$  10.66$  14.34$
|344>   Q  0.6645  20.32$  9.77$  15.74$
|345>   Q  -1.3290  20.57$  10$  14.92$
|346>   Q  0.6645  14.86$  13.87$  6.22$
|347>   Q  0.6645  14.96$  14.15$  4.76$
|348>   Q  -1.3290  14.97$  14.36$  5.56$
|349>   Q  0.6645  9.38$  11.5$  2.12$
|350>   Q  0.6645  8.74$  12.7$  2.4$
|351>   Q  -1.3290  8.97$  11.96$  2.62$
|352>   Q  0.6645  9$  3.13$  6.06$
|353>   Q  0.6645  7.5$  2.69$  5.89$
|354>   Q  -1.3290  8.28$  2.96$  5.63$
|355>   Q  0.6645  21.11$  10.03$  10.52$
|356>   Q  0.6645  19.65$  10.19$  11.01$
|357>   Q  -1.3290  20.37$  10.41$  10.63$
|358>   Q  0.6645  5.37$  3.43$  14.8$
|359>   Q  0.6645  6.49$  2.55$  15.43$
|360>   Q  -1.3290  5.88$  3.11$  15.43$
|361>   Q  0.6645  9.66$  20.11$  6.74$
|362>   Q  0.6645  11.1$  20.12$  6.21$
|363>   Q  -1.3290  10.27$  20.18$  6.16$
|364>   Q  0.6645  11.66$  11.97$  16.88$
|365>   Q  0.6645  12.09$  10.53$  16.33$
|366>   Q  -1.3290  11.66$  11.11$  16.83$
|367>   Q  0.6645  4.46$  7.76$  12.61$
|368>   Q  0.6645  3.11$  7.38$  11.86$
|369>   Q  -1.3290  3.87$  7.79$  12$
|370>   Q  0.6645  12.26$  3.4$  14.38$
|371>   Q  0.6645  12.94$  2.53$  13.36$
|372>   Q  -1.3290  12.88$  2.89$  14.08$
|373>   Q  0.6645  13.93$  19.42$  10.33$
|374>   Q  0.6645  13.17$  18.91$  11.61$
|375>   Q  -1.3290  13.58$  19.47$  11.13$
|376>   Q  0.6645  4.3$  9.22$  3.93$
|377>   Q  0.6645  5.82$  9.7$  3.73$
|378>   Q  -1.3290  4.95$  9.72$  3.61$
|379>   Q  0.6645  8.83$  3.13$  12.57$
|380>   Q  0.6645  7.87$  1.87$  12.73$
|381>   Q  -1.3290  8.62$  2.32$  12.78$
|382>   Q  0.6645  17.14$  16.68$  9.16$
|383>   Q  0.6645  17.89$  17.64$  10.08$
|384>   Q  -1.3290  17.65$  17.31$  9.34$
|385>   Q  0.6645  13.84$  9.94$  4.09$
|386>   Q  0.6645  14.55$  8.84$  3.38$
|387>   Q  -1.3290  13.99$  9.13$  3.9$
|388>   Q  0.6645  13.04$  6.03$  14.74$
|389>   Q  0.6645  14.15$  6.44$  13.81$
|390>   Q  -1.3290  13.82$  6.21$  14.53$
|391>   Q  0.6645  5.71$  18.61$  6.15$
|392>   Q  0.6645  6.81$  18.36$  4.98$
|393>   Q  -1.3290  6.02$  18.49$  5.32$
|394>   Q  0.6645  11.97$  9.34$  2.25$
|395>   Q  0.6645  12.95$  10.35$  1.79$
|396>   Q  -1.3290  12.22$  10.11$  2.05$
|397>   Q  0.6645  1.27$  9.49$  8.97$
|398>   Q  0.6645  1.99$  9.71$  10.28$
|399>   Q  -1.3290  1.34$  9.45$  9.79$
|400>   Q  0.6645  5.74$  16.85$  8.54$
|401>   Q  0.6645  6.28$  15.74$  9.45$
|402>   Q  -1.3290  6.03$  16.06$  8.73$
|403>   Q  0.6645  10.63$  6.64$  3.36$
|404>   Q  0.6645  10.12$  5.23$  3.25$
|405>   Q  -1.3290  10.03$  6.02$  3.41$
|406>   Q  0.6645  8.06$  14.47$  19.46$
|407>   Q  0.6645  6.85$  13.68$  18.99$
|408>   Q  -1.3290  7.68$  13.81$  19.12$
|409>   Q  0.6645  5.82$  2.82$  7.6$
|410>   Q  0.6645  5.57$  4.04$  8.36$
|411>   Q  -1.3290  6.02$  3.58$  7.86$
|412>   Q  0.6645  16.33$  13.28$  17.81$
|413>   Q  0.6645  17.04$  14.37$  17.05$
|414>   Q  -1.3290  16.86$  13.91$  17.72$
|415>   Q  0.6645  15.13$  8.99$  16.49$
|416>   Q  0.6645  15.71$  8.74$  17.85$
|417>   Q  -1.3290  15.16$  9.09$  17.32$
|418>   Q  0.6645  9.76$  11.67$  4.51$
|419>   Q  0.6645  9.74$  12.46$  5.82$
|420>   Q  -1.3290  9.97$  11.86$  5.31$
|421>   Q  0.6645  2.57$  15.95$  12.64$
|422>   Q  0.6645  1.77$  16.65$  13.7$
|423>   Q  -1.3290  2.07$  16.53$  12.94$
|424>   Q  0.6645  8.54$  21.03$  8.4$
|425>   Q  0.6645  9.03$  19.61$  8.85$
|426>   Q  -1.3290  8.61$  20.2$  8.36$
|427>   Q  0.6645  8$  7.16$  17.98$
|428>   Q  0.6645  8.6$  8.43$  18.23$
|429>   Q  -1.3290  7.99$  7.92$  18.3$
|430>   Q  0.6645  10.95$  16.11$  3.88$
|431>   Q  0.6645  9.88$  15.57$  2.85$
|432>   Q  -1.3290  10.23$  16.15$  3.39$
|433>   Q  0.6645  11.42$  3.37$  8.7$
|434>   Q  0.6645  11.73$  4.94$  8.9$
|435>   Q  -1.3290  11.59$  4.11$  9.13$
|436>   Q  0.6645  13.44$  8.47$  17.82$
|437>   Q  0.6645  13.72$  7.03$  18.43$
|438>   Q  -1.3290  13.24$  7.66$  18.09$
|439>   Q  0.6645  6.98$  2.68$  18.62$
|440>   Q  0.6645  6.98$  1.24$  18.84$
|441>   Q  -1.3290  6.63$  1.94$  18.65$
|442>   Q  0.6645  10.97$  4.6$  19.89$
|443>   Q  0.6645  12.32$  4.03$  20.21$
|444>   Q  -1.3290  11.65$  4.54$  20.34$
|445>   Q  0.6645  13.22$  20.29$  6.21$
|446>   Q  0.6645  13.09$  19.09$  5.29$
|447>   Q  -1.3290  12.91$  19.51$  6$
|448>   Q  0.6645  19.62$  3.69$  12.26$
|449>   Q  0.6645  18.66$  3.84$  10.92$
|450>   Q  -1.3290  18.88$  3.71$  11.79$
|451>   Q  0.6645  11.87$  13.84$  0.84$
|452>   Q  0.6645  12.84$  14.81$  1.3$
|453>   Q  -1.3290  12.57$  14.03$  1.19$
|454>   Q  0.6645  8.09$  18.35$  7.39$
|455>   Q  0.6645  7.62$  16.89$  7.61$
|456>   Q  -1.3290  8.16$  17.51$  7.41$
|457>   Q  0.6645  9.44$  10.09$  19.47$
|458>   Q  0.6645  10.59$  9.81$  18.45$
|459>   Q  -1.3290  10.11$  9.62$  19.11$
|460>   Q  0.6645  12.38$  6.25$  -0.29$
|461>   Q  0.6645  12.82$  7.76$  -0.25$
|462>   Q  -1.3290  12.74$  6.96$  0.04$
|463>   Q  0.6645  18.53$  11.43$  13.36$
|464>   Q  0.6645  19.23$  12.74$  12.83$
|465>   Q  -1.3290  19.18$  11.94$  13.16$
|466>   Q  0.6645  6.23$  6.17$  16.85$
|467>   Q  0.6645  7.11$  5.12$  16.05$
|468>   Q  -1.3290  6.95$  5.86$  16.44$
|469>   Q  0.6645  10.71$  2.62$  17.91$
|470>   Q  0.6645  10.65$  3.46$  16.65$
|471>   Q  -1.3290  10.33$  3.01$  17.27$
|472>   Q  0.6645  12.87$  16.55$  17.33$
|473>   Q  0.6645  14.18$  16.04$  17.65$
|474>   Q  -1.3290  13.39$  15.93$  17.5$
|475>   Q  0.6645  2.48$  7.18$  15.43$
|476>   Q  0.6645  3.43$  5.96$  15.42$
|477>   Q  -1.3290  2.85$  6.49$  15.12$
|478>   Q  0.6645  8.14$  15.42$  1.35$
|479>   Q  0.6645  9.25$  14.71$  0.72$
|480>   Q  -1.3290  8.7$  14.81$  1.31$
|481>   Q  0.6645  15.07$  19.97$  12.29$
|482>   Q  0.6645  15.59$  20.41$  13.69$
|483>   Q  -1.3290  15.65$  20.2$  12.87$
|484>   Q  0.6645  12.49$  7.09$  2$
|485>   Q  0.6645  12.75$  7.91$  3.41$
|486>   Q  -1.3290  12.39$  7.31$  2.9$
|487>   Q  0.6645  2.12$  8.54$  16.68$
|488>   Q  0.6645  1.78$  9.25$  15.23$
|489>   Q  -1.3290  1.68$  8.74$  15.92$
|490>   Q  0.6645  5.1$  7$  5.71$
|491>   Q  0.6645  4.84$  5.71$  6.51$
|492>   Q  -1.3290  5.31$  6.3$  6.14$
|493>   Q  0.6645  17.3$  6.99$  14.26$
|494>   Q  0.6645  16.43$  5.92$  13.46$
|495>   Q  -1.3290  16.77$  6.7$  13.64$
|496>   Q  0.6645  7.58$  4.8$  17.83$
|497>   Q  0.6645  8.63$  3.75$  18.25$
|498>   Q  -1.3290  7.99$  4.31$  18.36$
|499>   Q  0.6645  12.25$  7.2$  8.23$
|500>   Q  0.6645  12.45$  6.34$  7.1$
|501>   Q  -1.3290  12.19$  6.46$  7.88$
|502>   Q  0.6645  8.61$  1.97$  14.53$
|503>   Q  0.6645  9.16$  2.01$  16.03$
|504>   Q  -1.3290  8.69$  1.71$  15.35$
|505>   Q  0.6645  15.96$  19.09$  9.33$
|506>   Q  0.6645  15.1$  19.69$  8.2$
|507>   Q  -1.3290  15.37$  19.57$  9.03$
|508>   Q  0.6645  16.39$  2.02$  16.42$
|509>   Q  0.6645  17.66$  2.68$  15.83$
|510>   Q  -1.3290  16.84$  2.66$  16.05$
|511>   Q  0.6645  16.31$  3.61$  14.17$
|512>   Q  0.6645  17.3$  3.92$  12.89$
|513>   Q  -1.3290  16.56$  3.9$  13.4$
|514>   Q  0.6645  10.55$  19.94$  10.8$
|515>   Q  0.6645  10.14$  18.46$  10.64$
|516>   Q  -1.3290  9.99$  19.3$  10.73$
|517>   Q  0.6645  17.57$  4.59$  9.42$
|518>   Q  0.6645  18.99$  4.68$  9.18$
|519>   Q  -1.3290  18.28$  4.24$  9.24$
|520>   Q  0.6645  19.36$  15.95$  13.9$
|521>   Q  0.6645  18.4$  17.07$  13.35$
|522>   Q  -1.3290  18.81$  16.32$  13.35$
|523>   Q  0.6645  15.18$  3.55$  11.84$
|524>   Q  0.6645  13.99$  3.4$  10.82$
|525>   Q  -1.3290  14.64$  3.78$  11.2$
|526>   Q  0.6645  9.26$  16.42$  15.08$
|527>   Q  0.6645  8.89$  17.86$  14.73$
|528>   Q  -1.3290  8.93$  17.18$  15.22$
|529>   Q  0.6645  13.82$  12.59$  20.99$
|530>   Q  0.6645  13.89$  13.37$  22.23$
|531>   Q  -1.3290  14.25$  12.89$  21.64$
|532>   Q  0.6645  7.15$  17.14$  18.47$
|533>   Q  0.6645  7.38$  16.95$  16.94$
|534>   Q  -1.3290  6.96$  17.21$  17.65$
|535>   Q  0.6645  8.71$  5.51$  13.23$
|536>   Q  0.6645  9.82$  5.73$  12.22$
|537>   Q  -1.3290  9.49$  5.36$  12.89$
|538>   Q  0.6645  9.53$  19.7$  13.95$
|539>   Q  0.6645  9.87$  19.23$  12.54$
|540>   Q  -1.3290  9.76$  19.1$  13.41$
|541>   Q  0.6645  14.84$  11.03$  17.12$
|542>   Q  0.6645  14.07$  12.29$  16.93$
|543>   Q  -1.3290  14.75$  11.84$  16.95$
|544>   Q  0.6645  9.12$  19.16$  4.56$
|545>   Q  0.6645  9.03$  17.76$  4.04$
|546>   Q  -1.3290  8.72$  18.5$  4.24$
|547>   Q  0.6645  16.58$  17$  4.49$
|548>   Q  0.6645  15.54$  16.53$  5.53$
|549>   Q  -1.3290  15.9$  17.08$  5.02$
|550>   Q  0.6645  4.73$  3$  12.44$
|551>   Q  0.6645  3.62$  4.04$  12.75$
|552>   Q  -1.3290  4.34$  3.62$  12.85$
|553>   Q  0.6645  10.69$  5.21$  14.46$
|554>   Q  0.6645  11$  5.66$  16.01$
|555>   Q  -1.3290  11.12$  5.28$  15.24$
|556>   Q  0.6645  7.97$  6.9$  19.99$
|557>   Q  0.6645  8.09$  5.43$  20.18$
|558>   Q  -1.3290  8.06$  6.23$  20.46$
|559>   Q  0.6645  15.73$  9.1$  21.47$
|560>   Q  0.6645  16.46$  9.63$  20.35$
|561>   Q  -1.3290  15.98$  9.08$  20.72$
|562>   Q  0.6645  19.69$  12.91$  15.2$
|563>   Q  0.6645  20.11$  12.83$  16.68$
|564>   Q  -1.3290  20.01$  13.18$  15.92$
|565>   Q  0.6645  2.01$  13.37$  16.46$
|566>   Q  0.6645  1.88$  13.1$  14.92$
|567>   Q  -1.3290  2.13$  13.51$  15.64$
|568>   Q  0.6645  2.84$  13.5$  4.93$
|569>   Q  0.6645  1.95$  14.14$  5.97$
|570>   Q  -1.3290  2.21$  13.99$  5.18$
|571>   Q  0.6645  1.59$  10.32$  6.85$
|572>   Q  0.6645  1.26$  8.72$  6.84$
|573>   Q  -1.3290  1.78$  9.43$  6.86$
|574>   Q  0.6645  14.56$  12.66$  3.4$
|575>   Q  0.6645  15.84$  13.01$  2.76$
|576>   Q  -1.3290  15.14$  13.18$  3.17$
|577>   Q  0.6645  4.43$  20.76$  6.47$
|578>   Q  0.6645  4.69$  19.82$  5.33$
|579>   Q  -1.3290  4.22$  20.34$  5.8$
|580>   Q  0.6645  15.71$  10.28$  1.67$
|581>   Q  0.6645  15.11$  11.21$  0.64$
|582>   Q  -1.3290  15.11$  10.54$  1.14$
|583>   Q  0.6645  10.62$  2.15$  12.19$
|584>   Q  0.6645  11.24$  3.1$  10.97$
|585>   Q  -1.3290  11.27$  2.52$  11.63$
|586>   Q  0.6645  6.65$  6.42$  13.62$
|587>   Q  0.6645  6.21$  5.01$  12.95$
|588>   Q  -1.3290  6.76$  5.63$  13.26$
|589>   Q  0.6645  18.05$  6.83$  12.36$
|590>   Q  0.6645  18.62$  7.71$  11.22$
|591>   Q  -1.3290  18.65$  7.07$  11.79$
|592>   Q  0.6645  7.75$  9.41$  4.68$
|593>   Q  0.6645  7.96$  10.72$  4.08$
|594>   Q  -1.3290  7.51$  10.16$  4.52$
|595>   Q  0.6645  14.68$  19.31$  3.29$
|596>   Q  0.6645  14.21$  17.8$  3.52$
|597>   Q  -1.3290  14.11$  18.67$  3.35$
|598>   Q  0.6645  4.79$  10.53$  17.35$
|599>   Q  0.6645  4.26$  10.92$  15.97$
|600>   Q  -1.3290  4.44$  11.01$  16.81$
|601>   Q  0.6645  6.52$  12.66$  11.9$
|602>   Q  0.6645  6.51$  11.38$  11.14$
|603>   Q  -1.3290  6.17$  12.08$  11.38$
|604>   Q  0.6645  9.21$  11.97$  16.33$
|605>   Q  0.6645  8.65$  13.22$  17.07$
|606>   Q  -1.3290  9.07$  12.79$  16.51$
|607>   Q  0.6645  21.91$  12.08$  11.09$
|608>   Q  0.6645  20.78$  13.05$  11.3$
|609>   Q  -1.3290  21.58$  12.84$  11.24$
|610>   Q  0.6645  16.5$  6.72$  10.4$
|611>   Q  0.6645  15.5$  5.6$  10.05$
|612>   Q  -1.3290  16.15$  6.11$  9.95$
|613>   Q  0.6645  7.3$  9.24$  1.17$
|614>   Q  0.6645  6.07$  10.19$  1.58$
|615>   Q  -1.3290  6.52$  9.66$  1.1$
|616>   Q  0.6645  7.71$  18.72$  11.23$
|617>   Q  0.6645  6.44$  17.75$  10.98$
|618>   Q  -1.3290  6.99$  18.42$  10.85$
|619>   Q  0.6645  16.84$  15.66$  12.87$
|620>   Q  0.6645  15.7$  16.53$  13.65$
|621>   Q  -1.3290  16.05$  15.87$  13.21$
|622>   Q  0.6645  13.09$  9.75$  20.36$
|623>   Q  0.6645  11.59$  9.34$  20.41$
|624>   Q  -1.3290  12.36$  9.5$  20.72$
|625>   Q  0.6645  11.75$  11.44$  20.17$
|626>   Q  0.6645  12.05$  11.94$  18.89$
|627>   Q  -1.3290  12.12$  11.99$  19.71$
|628>   Q  0.6645  17.07$  13.37$  6.01$
|629>   Q  0.6645  18.39$  12.64$  6.3$
|630>   Q  -1.3290  17.55$  12.82$  6.39$
|631>   Q  0.6645  15.88$  18.81$  5.97$
|632>   Q  0.6645  15.35$  20.31$  5.7$
|633>   Q  -1.3290  15.75$  19.67$  6.14$
|634>   Q  0.6645  4.95$  5.57$  9.78$
|635>   Q  0.6645  3.85$  5.29$  8.69$
|636>   Q  -1.3290  4.34$  5.13$  9.33$
|637>   Q  0.6645  4.9$  14.5$  8.89$
|638>   Q  0.6645  4.87$  13.11$  9.5$
|639>   Q  -1.3290  4.56$  13.81$  9.21$
|640>   Q  0.6645  -0.06$  11.55$  6.78$
|641>   Q  0.6645  1.23$  12.44$  7.04$
|642>   Q  -1.3290  0.72$  11.86$  6.66$
|643>   Q  0.6645  9.88$  0.61$  9.88$
|644>   Q  0.6645  8.58$  1.52$  10.11$
|645>   Q  -1.3290  9.12$  0.98$  9.68$
|646>   Q  0.6645  6.2$  16.09$  1.79$
|647>   Q  0.6645  6.69$  17.43$  1.34$
|648>   Q  -1.3290  6.6$  16.62$  1.29$
|649>   Q  0.6645  10.9$  7.22$  17.87$
|650>   Q  0.6645  9.96$  7.32$  16.77$
|651>   Q  -1.3290  10.32$  6.91$  17.38$
|652>   Q  0.6645  18.3$  19.39$  11.14$
|653>   Q  0.6645  17.39$  19.03$  12.29$
|654>   Q  -1.3290  17.99$  18.87$  11.73$
|655>   Q  0.6645  19.99$  6.03$  10.37$
|656>   Q  0.6645  21.03$  4.85$  9.86$
|657>   Q  -1.3290  20.43$  5.48$  9.81$
|658> *
|659> 
|660>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.940000   12.310000    9.490000
  H     10.630000   11.400000    8.940000
  H     11.570000   12.890000    8.840000
  C     11.470000   11.990000   10.880000
  H     12.500000   11.700000   10.730000
  H     11.480000   12.910000   11.480000
  C     10.680000   10.800000   11.470000
  H     10.050000   10.480000   10.730000
  H     10.160000   11.160000   12.360000
  C     11.590000    9.680000   11.970000
  H     12.540000   10.030000   12.200000
  H     11.880000    8.980000   11.120000
  O     11.120000    8.830000   13.060000
  H     10.200000    8.700000   12.980000
  O      9.620000   12.960000    9.710000
  H      9.310000   13.140000    8.790000
  O      8.690000   14.450000   11.920000
  H      9.110000   13.870000   11.240000
  H      9.020000   14.330000   12.810000
  O     15.410000    9.320000   11.320000
  H     15.230000    9.320000   12.280000
  H     14.670000    8.760000   11.040000
  O     12.600000   15.110000   14.030000
  H     13.220000   15.850000   14.070000
  H     12.910000   14.520000   13.300000
  O     13.020000   10.220000    7.600000
  H     12.300000    9.690000    7.270000
  H     13.680000    9.520000    7.510000
  O      8.890000    8.260000    8.840000
  H      9.320000    8.860000    8.250000
  H      8.490000    7.590000    8.280000
  O     13.180000    6.310000   11.940000
  H     13.370000    5.390000   12.130000
  H     12.210000    6.320000   11.950000
  O     12.300000   17.950000   12.940000
  H     12.410000   17.120000   12.430000
  H     11.370000   17.950000   13.250000
  O     14.330000   12.590000    7.310000
  H     13.620000   11.940000    7.270000
  H     14.790000   12.340000    8.090000
  O     12.720000   13.410000   16.260000
  H     12.550000   13.730000   15.360000
  H     12.770000   14.230000   16.760000
  O      6.590000    5.980000   10.660000
  H      6.950000    6.040000   11.580000
  H      7.150000    6.550000   10.070000
  O      6.340000   15.980000   11.360000
  H      7.000000   15.360000   11.690000
  H      5.510000   15.690000   11.790000
  O     15.100000    9.000000   14.010000
  H     14.310000    8.610000   14.370000
  H     15.720000    8.190000   13.860000
  O     12.580000    8.820000   15.660000
  H     12.530000    7.980000   16.160000
  H     12.140000    8.820000   14.800000
  O      7.890000    9.770000   13.150000
  H      7.450000   10.600000   13.360000
  H      7.770000    9.840000   12.220000
  O     12.430000   15.710000   10.880000
  H     12.930000   15.600000   10.080000
  H     11.520000   15.640000   10.520000
  O     10.580000    9.320000    6.420000
  H     10.030000   10.120000    6.270000
  H     10.190000    8.710000    5.720000
  O     14.960000   11.880000   10.020000
  H     14.360000   12.280000   10.640000
  H     15.120000   11.000000   10.240000
  O     14.770000    8.290000    6.580000
  H     14.440000    8.490000    5.680000
  H     15.520000    7.690000    6.510000
  O      8.380000    5.860000    7.290000
  H      8.900000    5.210000    7.710000
  H      7.600000    5.410000    6.950000
  O     14.210000   13.370000   12.580000
  H     14.910000   13.870000   12.190000
  H     14.620000   12.670000   13.100000
  O     10.440000    6.830000   10.740000
  H      9.890000    7.250000   10.110000
  H     11.020000    6.270000   10.260000
  O      8.620000    7.740000    5.110000
  H      8.500000    7.160000    5.890000
  H      8.960000    7.080000    4.460000
  O     17.910000    8.920000   10.410000
  H     16.990000    9.120000   10.580000
  H     18.090000    9.200000    9.490000
  O      8.660000   13.360000    7.060000
  H      8.110000   12.570000    7.190000
  H      8.120000   13.970000    6.560000
  O     16.470000   11.360000   13.890000
  H     15.920000   10.630000   14.190000
  H     16.300000   12.140000   14.470000
  O      7.550000   10.110000   10.260000
  H      7.230000    9.290000    9.890000
  H      7.720000   10.620000    9.440000
  O      8.890000    8.410000   15.560000
  H      8.280000    7.670000   15.880000
  H      8.440000    8.760000   14.750000
  O     10.030000   16.480000   10.110000
  H      9.810000   16.560000    9.200000
  H      9.240000   16.000000   10.490000
  O     16.600000   10.250000    5.890000
  H     16.800000   11.240000    5.950000
  H     15.860000    9.990000    6.510000
  O     13.700000    7.870000    9.800000
  H     14.360000    7.470000    9.230000
  H     13.440000    7.210000   10.510000
  O     10.060000   14.960000   14.770000
  H      9.880000   14.290000   15.480000
  H     11.040000   15.090000   14.580000
  Q     14.300000    0.990000   16.540000
  Q     13.440000    2.060000   15.840000
  Q     13.690000    1.570000   16.480000
  Q      3.460000   18.510000   10.530000
  Q      2.570000   18.560000    9.330000
  Q      3.220000   18.780000    9.780000
  Q     18.220000   12.180000    1.560000
  Q     18.120000   12.290000    2.960000
  Q     17.880000   11.950000    2.260000
  Q     18.090000    8.520000   15.780000
  Q     18.000000    7.110000   16.380000
  Q     18.070000    7.670000   15.750000
  Q     10.170000   17.580000    7.170000
  Q     11.490000   18.150000    6.990000
  Q     10.970000   17.560000    7.280000
  Q      2.880000   17.930000    4.530000
  Q      3.910000   17.260000    3.570000
  Q      3.270000   17.790000    3.770000
  Q     17.800000    3.290000    6.220000
  Q     17.340000    3.710000    7.580000
  Q     17.300000    3.730000    6.750000
  Q      6.120000   12.650000   14.460000
  Q      7.620000   12.620000   14.670000
  Q      6.900000   12.380000   14.270000
  Q      5.880000    1.050000   12.360000
  Q      5.840000    0.570000   13.790000
  Q      6.100000    1.060000   13.170000
  Q      7.490000    4.430000    4.490000
  Q      6.650000    5.760000    4.440000
  Q      7.010000    5.030000    4.120000
  Q     10.710000   10.280000    0.860000
  Q      9.530000    9.260000    0.700000
  Q      9.930000   10.020000    0.600000
  Q     11.990000   16.160000    5.730000
  Q     13.150000   15.510000    5.050000
  Q     12.420000   15.870000    5.100000
  Q      4.020000   15.220000    2.580000
  Q      4.810000   15.120000    3.770000
  Q      4.670000   15.440000    3.030000
  Q     13.420000    3.920000    8.400000
  Q     14.240000    2.690000    7.860000
  Q     13.870000    3.460000    7.840000
  Q      4.690000   11.930000    6.100000
  Q      4.260000   11.520000    4.740000
  Q      4.300000   12.050000    5.370000
  Q      5.250000   12.230000   19.940000
  Q      6.200000   11.210000   20.630000
  Q      5.450000   11.500000   20.340000
  Q     12.740000    2.060000   18.280000
  Q     11.940000    0.960000   18.960000
  Q     12.130000    1.740000   18.790000
  Q     11.970000   18.290000    1.280000
  Q     11.220000   17.050000    1.970000
  Q     11.430000   17.600000    1.360000
  Q     18.100000    9.900000    7.080000
  Q     19.050000   10.590000    7.970000
  Q     18.690000    9.910000    7.660000
  Q      1.550000   14.410000    8.490000
  Q      2.950000   14.110000    8.300000
  Q      2.160000   14.100000    8.070000
  Q     12.640000   16.220000    8.020000
  Q     13.320000   15.110000    7.390000
  Q     13.230000   15.660000    7.990000
  Q     15.170000    5.400000   16.120000
  Q     16.050000    4.320000   16.770000
  Q     15.590000    5.010000   16.760000
  Q     14.320000    2.940000    5.170000
  Q     15.700000    3.340000    5.520000
  Q     15.090000    3.120000    4.990000
  Q     21.150000    8.520000   13.660000
  Q     20.290000    7.600000   12.620000
  Q     21.010000    7.920000   13.030000
  Q     10.960000    1.510000    7.100000
  Q      9.750000    1.860000    8.160000
  Q     10.370000    2.000000    7.530000
  Q      3.880000   13.950000   15.290000
  Q      5.080000   14.780000   15.110000
  Q      4.620000   14.070000   15.010000
  Q      6.280000   19.380000   12.920000
  Q      5.540000   19.870000   14.270000
  Q      5.810000   19.320000   13.660000
  Q      3.120000    4.490000   10.760000
  Q      2.060000    5.440000   11.280000
  Q      2.520000    4.750000   11.260000
  Q      4.130000   14.280000   19.200000
  Q      4.650000   13.210000   18.190000
  Q      4.680000   13.700000   18.870000
  Q     18.540000   13.770000   10.760000
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  Q     13.080000   19.250000   13.770000
  Q     13.290000   19.790000   14.410000
  Q     18.170000   18.890000   16.090000
  Q     16.810000   18.690000   15.290000
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  Q      5.210000    8.550000    8.420000
  Q      5.740000    7.890000    8.370000
  Q      3.660000    9.510000   11.200000
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  Q     17.770000   16.930000    2.730000
  Q     17.890000   15.390000    2.790000
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  Q      7.560000    3.550000   10.020000
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  Q     17.700000   10.880000   16.100000
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  Q     14.930000   17.650000   15.370000
  Q      8.190000   12.240000   20.420000
  Q      8.890000   10.950000   21.080000
  Q      8.400000   11.400000   20.470000
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  Q     12.340000   18.790000   16.490000
  Q     11.820000   18.140000   16.520000
  Q     19.730000   15.780000    7.320000
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  Q      5.470000   18.630000    8.570000
  Q      3.700000    4.980000   17.530000
  Q      4.810000    4.330000   16.510000
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  Q      7.590000   10.950000    6.430000
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  Q      2.580000   11.200000   13.980000
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  Q      6.080000    8.380000   17.590000
  Q      4.650000    7.680000   17.590000
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  Q     16.320000   16.240000   18.410000
  Q     16.840000   17.460000   17.770000
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  Q      3.710000    9.820000    7.520000
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  Q      3.570000   18.630000   12.600000
  Q      3.660000   14.170000   11.480000
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  Q     13.680000    4.810000    6.150000
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  Q      4.690000   17.210000   15.520000
  Q      5.640000   17.230000   14.350000
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  Q     19.680000   12.670000    8.160000
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  Q     10.900000    7.220000   17.870000
  Q      9.960000    7.320000   16.770000
  Q     10.320000    6.910000   17.380000
  Q     18.300000   19.390000   11.140000
  Q     17.390000   19.030000   12.290000
  Q     17.990000   18.870000   11.730000
  Q     19.990000    6.030000   10.370000
  Q     21.030000    4.850000    9.860000
  Q     20.430000    5.480000    9.810000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.673604   23.262529   17.933501
   1 H     1.0000    0     1.008   20.087789   21.542878   16.894152
   2 H     1.0000    0     1.008   21.864131   24.358570   16.705179
   3 C     6.0000    0    12.011   21.675159   22.657816   20.560220
   4 H     1.0000    0     1.008   23.621577   22.109796   20.276761
   5 H     1.0000    0     1.008   21.694056   24.396364   21.694056
   6 C     6.0000    0    12.011   20.182275   20.409042   21.675159
   7 H     1.0000    0     1.008   18.991748   19.804330   20.276761
   8 H     1.0000    0     1.008   19.199618   21.089344   23.357015
   9 C     6.0000    0    12.011   21.901926   18.292549   22.620022
  10 H     1.0000    0     1.008   23.697166   18.953953   23.054659
  11 H     1.0000    0     1.008   22.449946   16.969741   21.013755
  12 O     8.0000    0    15.999   21.013755   16.686282   24.679823
  13 H     1.0000    0     1.008   19.275207   16.440617   24.528645
  14 O     8.0000    0    15.999   18.179165   24.490851   18.349241
  15 H     1.0000    0     1.008   17.593350   24.831001   16.610693
  16 O     8.0000    0    15.999   16.421720   27.306543   22.525536
  17 H     1.0000    0     1.008   17.215405   26.210501   21.240522
  18 H     1.0000    0     1.008   17.045330   27.079775   24.207392
  19 O     8.0000    0    15.999   29.120680   17.612248   21.391700
  20 H     1.0000    0     1.008   28.780529   17.612248   23.205837
  21 H     1.0000    0     1.008   27.722282   16.554001   20.862577
  22 O     8.0000    0    15.999   23.810549   28.553762   26.512858
  23 H     1.0000    0     1.008   24.982179   29.952159   26.588447
  24 H     1.0000    0     1.008   24.396364   27.438823   25.133358
  25 O     8.0000    0    15.999   24.604234   19.313001   14.361919
  26 H     1.0000    0     1.008   23.243631   18.311446   13.738309
  27 H     1.0000    0     1.008   25.851454   17.990193   14.191843
  28 O     8.0000    0    15.999   16.799665   15.609138   16.705179
  29 H     1.0000    0     1.008   17.612248   16.742974   15.590241
  30 H     1.0000    0     1.008   16.043775   14.343021   15.646932
  31 O     8.0000    0    15.999   24.906590   11.924172   22.563330
  32 H     1.0000    0     1.008   25.265638   10.185624   22.922378
  33 H     1.0000    0     1.008   23.073556   11.943069   22.582227
  34 O     8.0000    0    15.999   23.243631   33.920584   24.453056
  35 H     1.0000    0     1.008   23.451501   32.352111   23.489296
  36 H     1.0000    0     1.008   21.486186   33.920584   25.038871
  37 O     8.0000    0    15.999   27.079775   23.791652   13.813898
  38 H     1.0000    0     1.008   25.738070   22.563330   13.738309
  39 H     1.0000    0     1.008   27.949050   23.319220   15.287884
  40 O     8.0000    0    15.999   24.037316   25.341227   30.726947
  41 H     1.0000    0     1.008   23.716063   25.945940   29.026193
  42 H     1.0000    0     1.008   24.131803   26.890803   31.671810
  43 O     8.0000    0    15.999   12.453295   11.300562   20.144481
  44 H     1.0000    0     1.008   13.133597   11.413946   21.883029
  45 H     1.0000    0     1.008   13.511542   12.377706   19.029542
  46 O     8.0000    0    15.999   11.980864   30.197824   21.467289
  47 H     1.0000    0     1.008   13.228083   29.026193   22.090899
  48 H     1.0000    0     1.008   10.412391   29.649803   22.279871
  49 O     8.0000    0    15.999   28.534865   17.007535   26.475063
  50 H     1.0000    0     1.008   27.041981   16.270542   27.155365
  51 H     1.0000    0     1.008   29.706495   15.476857   26.191604
  52 O     8.0000    0    15.999   23.772755   16.667385   29.593111
  53 H     1.0000    0     1.008   23.678268   15.080015   30.537974
  54 H     1.0000    0     1.008   22.941275   16.667385   27.967947
  55 O     8.0000    0    15.999   14.909939   18.462624   24.849899
  56 H     1.0000    0     1.008   14.078460   20.031097   25.246741
  57 H     1.0000    0     1.008   14.683172   18.594905   23.092453
  58 O     8.0000    0    15.999   23.489296   29.687598   20.560220
  59 H     1.0000    0     1.008   24.434159   29.479728   19.048439
  60 H     1.0000    0     1.008   21.769645   29.555317   19.879919
  61 O     8.0000    0    15.999   19.993302   17.612248   12.132042
  62 H     1.0000    0     1.008   18.953953   19.124028   11.848583
  63 H     1.0000    0     1.008   19.256309   16.459515   10.809233
  64 O     8.0000    0    15.999   28.270303   22.449946   18.935056
  65 H     1.0000    0     1.008   27.136467   23.205837   20.106686
  66 H     1.0000    0     1.008   28.572659   20.786987   19.350796
  67 O     8.0000    0    15.999   27.911255   15.665830   12.434398
  68 H     1.0000    0     1.008   27.287645   16.043775   10.733644
  69 H     1.0000    0     1.008   29.328550   14.531994   12.302117
  70 O     8.0000    0    15.999   15.835905   11.073795   13.776104
  71 H     1.0000    0     1.008   16.818563    9.845473   14.569788
  72 H     1.0000    0     1.008   14.361919   10.223418   13.133597
  73 O     8.0000    0    15.999   26.853008   25.265638   23.772755
  74 H     1.0000    0     1.008   28.175817   26.210501   23.035762
  75 H     1.0000    0     1.008   27.627796   23.942830   24.755412
  76 O     8.0000    0    15.999   19.728741   12.906829   20.295659
  77 H     1.0000    0     1.008   18.689391   13.700514   19.105131
  78 H     1.0000    0     1.008   20.824782   11.848583   19.388590
  79 O     8.0000    0    15.999   16.289439   14.626480    9.656501
  80 H     1.0000    0     1.008   16.062672   13.530439   11.130487
  81 H     1.0000    0     1.008   16.931946   13.379261    8.428179
  82 O     8.0000    0    15.999   33.844995   16.856357   19.672049
  83 H     1.0000    0     1.008   32.106447   17.234302   19.993302
  84 H     1.0000    0     1.008   34.185146   17.385480   17.933501
  85 O     8.0000    0    15.999   16.365028   25.246741   13.341467
  86 H     1.0000    0     1.008   15.325679   23.753858   13.587131
  87 H     1.0000    0     1.008   15.344576   26.399474   12.396603
  88 O     8.0000    0    15.999   31.123789   21.467289   26.248296
  89 H     1.0000    0     1.008   30.084440   20.087789   26.815214
  90 H     1.0000    0     1.008   30.802536   22.941275   27.344337
  91 O     8.0000    0    15.999   14.267432   19.105131   19.388590
  92 H     1.0000    0     1.008   13.662720   17.555556   18.689391
  93 H     1.0000    0     1.008   14.588686   20.068892   17.839015
  94 O     8.0000    0    15.999   16.799665   15.892597   29.404139
  95 H     1.0000    0     1.008   15.646932   14.494199   30.008851
  96 H     1.0000    0     1.008   15.949289   16.554001   27.873460
  97 O     8.0000    0    15.999   18.953953   31.142687   19.105131
  98 H     1.0000    0     1.008   18.538213   31.293865   17.385480
  99 H     1.0000    0     1.008   17.461069   30.235618   19.823227
 100 O     8.0000    0    15.999   31.369454   19.369693   11.130487
 101 H     1.0000    0     1.008   31.747399   21.240522   11.243870
 102 H     1.0000    0     1.008   29.971056   18.878364   12.302117
 103 O     8.0000    0    15.999   25.889248   14.872145   18.519316
 104 H     1.0000    0     1.008   27.136467   14.116254   17.442172
 105 H     1.0000    0     1.008   25.397919   13.624925   19.861022
 106 O     8.0000    0    15.999   19.010645   28.270303   27.911255
 107 H     1.0000    0     1.008   18.670494   27.004186   29.252961
 108 H     1.0000    0     1.008   20.862577   28.515967   27.552207
 109 Q     0.6645    0     0.000   27.023084    1.870829   31.256070
 110 Q     0.6645    0     0.000   25.397919    3.892836   29.933262
 111 Q    -1.3290    0     0.000   25.870351    2.966870   31.142687
 112 Q     0.6645    0     0.000    6.538452   34.978831   19.898816
 113 Q     0.6645    0     0.000    4.856596   35.073317   17.631145
 114 Q    -1.3290    0     0.000    6.084918   35.489057   18.481522
 115 Q     0.6645    0     0.000   34.430810   23.016864    2.947973
 116 Q     0.6645    0     0.000   34.241838   23.224734    5.593589
 117 Q    -1.3290    0     0.000   33.788303   22.582227    4.270781
 118 Q     0.6645    0     0.000   34.185146   16.100467   29.819878
 119 Q     0.6645    0     0.000   34.015070   13.435953   30.953714
 120 Q    -1.3290    0     0.000   34.147351   14.494199   29.763187
 121 Q     0.6645    0     0.000   19.218515   33.221385   13.549336
 122 Q     0.6645    0     0.000   21.712953   34.298529   13.209186
 123 Q    -1.3290    0     0.000   20.730296   33.183591   13.757206
 124 Q     0.6645    0     0.000    5.442411   33.882790    8.560459
 125 Q     0.6645    0     0.000    7.388829   32.616673    6.746322
 126 Q    -1.3290    0     0.000    6.179404   33.618228    7.124268
 127 Q     0.6645    0     0.000   33.637125    6.217199   11.754097
 128 Q     0.6645    0     0.000   32.767851    7.010884   14.324124
 129 Q    -1.3290    0     0.000   32.692262    7.048678   12.755651
 130 Q     0.6645    0     0.000   11.565124   23.905036   27.325440
 131 Q     0.6645    0     0.000   14.399713   23.848344   27.722282
 132 Q    -1.3290    0     0.000   13.039110   23.394810   26.966392
 133 Q     0.6645    0     0.000   11.111590    1.984212   23.357015
 134 Q     0.6645    0     0.000   11.036001    1.077144   26.059323
 135 Q    -1.3290    0     0.000   11.527329    2.003110   24.887693
 136 Q     0.6645    0     0.000   14.154049    8.371487    8.484870
 137 Q     0.6645    0     0.000   12.566679   10.884823    8.390384
 138 Q    -1.3290    0     0.000   13.246980    9.505322    7.785672
 139 Q     0.6645    0     0.000   20.238967   19.426385    1.625164
 140 Q     0.6645    0     0.000   18.009090   17.498864    1.322808
 141 Q    -1.3290    0     0.000   18.764981   18.935056    1.133836
 142 Q     0.6645    0     0.000   22.657816   30.537974   10.828131
 143 Q     0.6645    0     0.000   24.849899   29.309652    9.543117
 144 Q    -1.3290    0     0.000   23.470399   29.989954    9.637603
 145 Q     0.6645    0     0.000    7.596699   28.761632    4.875493
 146 Q     0.6645    0     0.000    9.089583   28.572659    7.124268
 147 Q    -1.3290    0     0.000    8.825021   29.177372    5.725870
 148 Q     0.6645    0     0.000   25.360125    7.407726   15.873700
 149 Q     0.6645    0     0.000   26.909700    5.083363   14.853247
 150 Q    -1.3290    0     0.000   26.210501    6.538452   14.815453
 151 Q     0.6645    0     0.000    8.862816   22.544433   11.527329
 152 Q     0.6645    0     0.000    8.050233   21.769645    8.957302
 153 Q    -1.3290    0     0.000    8.125822   22.771200   10.147829
 154 Q     0.6645    0     0.000    9.921062   23.111351   37.681139
 155 Q     0.6645    0     0.000   11.716302   21.183830   38.985050
 156 Q    -1.3290    0     0.000   10.299007   21.731851   38.437030
 157 Q     0.6645    0     0.000   24.075111    3.892836   34.544194
 158 Q     0.6645    0     0.000   22.563330    1.814137   35.829207
 159 Q    -1.3290    0     0.000   22.922378    3.288123   35.507954
 160 Q     0.6645    0     0.000   22.620022   34.563091    2.418849
 161 Q     0.6645    0     0.000   21.202727   32.219831    3.722760
 162 Q    -1.3290    0     0.000   21.599570   33.259180    2.570028
 163 Q     0.6645    0     0.000   34.204043   18.708289   13.379261
 164 Q     0.6645    0     0.000   35.999283   20.012200   15.061117
 165 Q    -1.3290    0     0.000   35.318981   18.727186   14.475302
 166 Q     0.6645    0     0.000    2.929076   27.230954   16.043775
 167 Q     0.6645    0     0.000    5.574692   26.664036   15.684727
 168 Q    -1.3290    0     0.000    4.081808   26.645138   15.250090
 169 Q     0.6645    0     0.000   23.886138   30.651358   15.155604
 170 Q     0.6645    0     0.000   25.171152   28.553762   13.965076
 171 Q    -1.3290    0     0.000   25.001077   29.593111   15.098912
 172 Q     0.6645    0     0.000   28.667145   10.204521   30.462385
 173 Q     0.6645    0     0.000   30.330104    8.163617   31.690707
 174 Q    -1.3290    0     0.000   29.460830    9.467528   31.671810
 175 Q     0.6645    0     0.000   27.060878    5.555795    9.769884
 176 Q     0.6645    0     0.000   29.668700    6.311685   10.431288
 177 Q    -1.3290    0     0.000   28.515967    5.895946    9.429733
 178 Q     0.6645    0     0.000   39.967708   16.100467   25.813659
 179 Q     0.6645    0     0.000   38.342543   14.361919   23.848344
 180 Q    -1.3290    0     0.000   39.703146   14.966631   24.623132
 181 Q     0.6645    0     0.000   20.711398    2.853486   13.417056
 182 Q     0.6645    0     0.000   18.424830    3.514891   15.420165
 183 Q    -1.3290    0     0.000   19.596460    3.779452   14.229638
 184 Q     0.6645    0     0.000    7.332137   26.361680   28.893913
 185 Q     0.6645    0     0.000    9.599809   27.930152   28.553762
 186 Q    -1.3290    0     0.000    8.730535   26.588447   28.364789
 187 Q     0.6645    0     0.000   11.867480   36.622892   24.415262
 188 Q     0.6645    0     0.000   10.469083   37.548858   26.966392
 189 Q    -1.3290    0     0.000   10.979309   36.509509   25.813659
 190 Q     0.6645    0     0.000    5.895946    8.484870   20.333453
 191 Q     0.6645    0     0.000    3.892836   10.280110   21.316111
 192 Q    -1.3290    0     0.000    4.762110    8.976199   21.278316
 193 Q     0.6645    0     0.000    7.804569   26.985289   36.282742
 194 Q     0.6645    0     0.000    8.787227   24.963282   34.374118
 195 Q    -1.3290    0     0.000    8.843918   25.889248   35.659132
 196 Q     0.6645    0     0.000   35.035523   26.021529   20.333453
 197 Q     0.6645    0     0.000   36.339434   28.175817   22.090899
 198 Q    -1.3290    0     0.000   35.848105   26.701830   21.637364
 199 Q     0.6645    0     0.000   32.446598   19.558665    5.366822
 200 Q     0.6645    0     0.000   31.747399   17.857912    7.615596
 201 Q    -1.3290    0     0.000   31.690707   18.349241    6.103815
 202 Q     0.6645    0     0.000   20.541323   25.889248   38.814975
 203 Q     0.6645    0     0.000   21.391700   28.818324   39.306304
 204 Q    -1.3290    0     0.000   20.541323   27.382132   39.438584
 205 Q     0.6645    0     0.000   24.396364   38.663797   27.967947
 206 Q     0.6645    0     0.000   24.717618   36.377228   26.021529
 207 Q    -1.3290    0     0.000   25.114460   37.397680   27.230954
 208 Q     0.6645    0     0.000   34.336324   35.696927   30.405693
 209 Q     0.6645    0     0.000   31.766296   35.318981   28.893913
 210 Q    -1.3290    0     0.000   33.145796   36.074872   29.271858
 211 Q     0.6645    0     0.000   10.865925   13.738309   14.758761
 212 Q     0.6645    0     0.000    9.845473   16.157158   15.911494
 213 Q    -1.3290    0     0.000   10.847028   14.909939   15.817008
 214 Q     0.6645    0     0.000    6.916398   17.971296   21.164933
 215 Q     0.6645    0     0.000    8.012439   20.484631   20.900371
 216 Q    -1.3290    0     0.000    6.859706   19.483076   20.824782
 217 Q     0.6645    0     0.000   33.580433   31.993063    5.158952
 218 Q     0.6645    0     0.000   33.807201   29.082885    5.272336
 219 Q    -1.3290    0     0.000   33.561536   30.556872    5.914843
 220 Q     0.6645    0     0.000   13.832795    7.974644   19.804330
 221 Q     0.6645    0     0.000   13.700514    5.952637   17.593350
 222 Q    -1.3290    0     0.000   14.286330    6.708528   18.935056
 223 Q     0.6645    0     0.000   16.648487   13.284775    3.571582
 224 Q     0.6645    0     0.000   16.005980   13.360364    0.812582
 225 Q    -1.3290    0     0.000   16.327234   14.040665    2.210980
 226 Q     0.6645    0     0.000   28.742734   29.763187   16.213850
 227 Q     0.6645    0     0.000   30.575769   27.382132   17.045330
 228 Q    -1.3290    0     0.000   30.084440   28.950604   16.610693
 229 Q     0.6645    0     0.000   34.336324   19.747638   32.956824
 230 Q     0.6645    0     0.000   33.448153   20.560220   30.424591
 231 Q    -1.3290    0     0.000   34.374118   19.823227   31.388351
 232 Q     0.6645    0     0.000   28.837221   32.824543   30.405693
 233 Q     0.6645    0     0.000   27.136467   34.506399   28.704940
 234 Q    -1.3290    0     0.000   28.213611   33.353666   29.045091
 235 Q     0.6645    0     0.000   15.476857   23.130248   38.588208
 236 Q     0.6645    0     0.000   16.799665   20.692501   39.835427
 237 Q    -1.3290    0     0.000   15.873700   21.542878   38.682694
 238 Q     0.6645    0     0.000   21.108241   33.863892   30.349002
 239 Q     0.6645    0     0.000   23.319220   35.507954   31.161584
 240 Q    -1.3290    0     0.000   22.336563   34.279632   31.218276
 241 Q     0.6645    0     0.000   37.284297   29.819878   13.832795
 242 Q     0.6645    0     0.000   35.715824   30.103337   16.138261
 243 Q    -1.3290    0     0.000   36.774071   29.423036   15.250090
 244 Q     0.6645    0     0.000   30.972611   12.982419   36.868557
 245 Q     0.6645    0     0.000   31.048200   11.791891   34.298529
 246 Q    -1.3290    0     0.000   31.388351   12.906829   35.318981
 247 Q     0.6645    0     0.000   23.413707   21.486186    6.991987
 248 Q     0.6645    0     0.000   24.377467   21.977515    9.750987
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 494 Q     0.6645    0     0.000   34.770961   32.257625   25.227844
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 497 Q     0.6645    0     0.000   26.437269    6.425069   20.446837
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 499 Q     0.6645    0     0.000   17.498864   31.029303   28.497070
 500 Q     0.6645    0     0.000   16.799665   33.750509   27.835666
 501 Q    -1.3290    0     0.000   16.875254   32.465495   28.761632
 502 Q     0.6645    0     0.000   26.116015   23.791652   39.665352
 503 Q     0.6645    0     0.000   26.248296   25.265638   42.008612
 504 Q    -1.3290    0     0.000   26.928597   24.358570   40.893674
 505 Q     0.6645    0     0.000   13.511542   32.389906   34.903242
 506 Q     0.6645    0     0.000   13.946179   32.030858   32.011961
 507 Q    -1.3290    0     0.000   13.152494   32.522187   33.353666
 508 Q     0.6645    0     0.000   16.459515   10.412391   25.001077
 509 Q     0.6645    0     0.000   18.557111   10.828131   23.092453
 510 Q    -1.3290    0     0.000   17.933501   10.128932   24.358570
 511 Q     0.6645    0     0.000   18.009090   37.227605   26.361680
 512 Q     0.6645    0     0.000   18.651597   36.339434   23.697166
 513 Q    -1.3290    0     0.000   18.443727   36.093769   25.341227
 514 Q     0.6645    0     0.000   28.043536   20.843679   32.352111
 515 Q     0.6645    0     0.000   26.588447   23.224734   31.993063
 516 Q    -1.3290    0     0.000   27.873460   22.374357   32.030858
 517 Q     0.6645    0     0.000   17.234302   36.207153    8.617151
 518 Q     0.6645    0     0.000   17.064227   33.561536    7.634494
 519 Q    -1.3290    0     0.000   16.478412   34.959933    8.012439
 520 Q     0.6645    0     0.000   31.331659   32.125344    8.484870
 521 Q     0.6645    0     0.000   29.366344   31.237173   10.450186
 522 Q    -1.3290    0     0.000   30.046646   32.276522    9.486425
 523 Q     0.6645    0     0.000    8.938405    5.669178   23.508193
 524 Q     0.6645    0     0.000    6.840809    7.634494   24.094008
 525 Q    -1.3290    0     0.000    8.201411    6.840809   24.282981
 526 Q     0.6645    0     0.000   20.201172    9.845473   27.325440
 527 Q     0.6645    0     0.000   20.786987   10.695850   30.254515
 528 Q    -1.3290    0     0.000   21.013755    9.977754   28.799426
 529 Q     0.6645    0     0.000   15.061117   13.039110   37.775625
 530 Q     0.6645    0     0.000   15.287884   10.261213   38.134673
 531 Q    -1.3290    0     0.000   15.231193   11.772994   38.663797
 532 Q     0.6645    0     0.000   29.725392   17.196508   40.572420
 533 Q     0.6645    0     0.000   31.104892   18.198063   38.455927
 534 Q    -1.3290    0     0.000   30.197824   17.158713   39.155125
 535 Q     0.6645    0     0.000   37.208708   24.396364   28.723837
 536 Q     0.6645    0     0.000   38.002393   24.245186   31.520632
 537 Q    -1.3290    0     0.000   37.813420   24.906590   30.084440
 538 Q     0.6645    0     0.000    3.798350   25.265638   31.104892
 539 Q     0.6645    0     0.000    3.552685   24.755412   28.194714
 540 Q    -1.3290    0     0.000    4.025117   25.530200   29.555317
 541 Q     0.6645    0     0.000    5.366822   25.511303    9.316350
 542 Q     0.6645    0     0.000    3.684966   26.720728   11.281665
 543 Q    -1.3290    0     0.000    4.176295   26.437269    9.788781
 544 Q     0.6645    0     0.000    3.004665   19.501974   12.944624
 545 Q     0.6645    0     0.000    2.381055   16.478412   12.925727
 546 Q    -1.3290    0     0.000    3.363713   17.820117   12.963521
 547 Q     0.6645    0     0.000   27.514413   23.923933    6.425069
 548 Q     0.6645    0     0.000   29.933262   24.585337    5.215644
 549 Q    -1.3290    0     0.000   28.610454   24.906590    5.990432
 550 Q     0.6645    0     0.000    8.371487   39.230715   12.226528
 551 Q     0.6645    0     0.000    8.862816   37.454372   10.072240
 552 Q    -1.3290    0     0.000    7.974644   38.437030   10.960412
 553 Q     0.6645    0     0.000   29.687598   19.426385    3.155843
 554 Q     0.6645    0     0.000   28.553762   21.183830    1.209425
 555 Q    -1.3290    0     0.000   28.553762   19.917713    2.154288
 556 Q     0.6645    0     0.000   20.068892    4.062911   23.035762
 557 Q     0.6645    0     0.000   21.240522    5.858151   20.730296
 558 Q    -1.3290    0     0.000   21.297214    4.762110   21.977515
 559 Q     0.6645    0     0.000   12.566679   12.132042   25.738070
 560 Q     0.6645    0     0.000   11.735199    9.467528   24.471953
 561 Q    -1.3290    0     0.000   12.774549   10.639158   25.057769
 562 Q     0.6645    0     0.000   34.109557   12.906829   23.357015
 563 Q     0.6645    0     0.000   35.186701   14.569788   21.202727
 564 Q    -1.3290    0     0.000   35.243392   13.360364   22.279871
 565 Q     0.6645    0     0.000   14.645378   17.782323    8.843918
 566 Q     0.6645    0     0.000   15.042220   20.257864    7.710083
 567 Q    -1.3290    0     0.000   14.191843   19.199618    8.541562
 568 Q     0.6645    0     0.000   27.741180   36.490612    6.217199
 569 Q     0.6645    0     0.000   26.853008   33.637125    6.651836
 570 Q    -1.3290    0     0.000   26.664036   35.281187    6.330583
 571 Q     0.6645    0     0.000    9.051788   19.898816   32.786748
 572 Q     0.6645    0     0.000    8.050233   20.635809   30.178926
 573 Q    -1.3290    0     0.000    8.390384   20.805885   31.766296
 574 Q     0.6645    0     0.000   12.321014   23.923933   22.487741
 575 Q     0.6645    0     0.000   12.302117   21.505083   21.051549
 576 Q    -1.3290    0     0.000   11.659610   22.827892   21.505083
 577 Q     0.6645    0     0.000   17.404378   22.620022   30.859228
 578 Q     0.6645    0     0.000   16.346131   24.982179   32.257625
 579 Q    -1.3290    0     0.000   17.139816   24.169597   31.199378
 580 Q     0.6645    0     0.000   41.403900   22.827892   20.957063
 581 Q     0.6645    0     0.000   39.268509   24.660926   21.353905
 582 Q    -1.3290    0     0.000   40.780290   24.264084   21.240522
 583 Q     0.6645    0     0.000   31.180481   12.698960   19.653152
 584 Q     0.6645    0     0.000   29.290755   10.582466   18.991748
 585 Q    -1.3290    0     0.000   30.519077   11.546227   18.802775
 586 Q     0.6645    0     0.000   13.795001   17.461069    2.210980
 587 Q     0.6645    0     0.000   11.470638   19.256309    2.985767
 588 Q    -1.3290    0     0.000   12.321014   18.254754    2.078699
 589 Q     0.6645    0     0.000   14.569788   35.375673   21.221624
 590 Q     0.6645    0     0.000   12.169836   33.542639   20.749193
 591 Q    -1.3290    0     0.000   13.209186   34.808755   20.503529
 592 Q     0.6645    0     0.000   31.822988   29.593111   24.320775
 593 Q     0.6645    0     0.000   29.668700   31.237173   25.794762
 594 Q    -1.3290    0     0.000   30.330104   29.989954   24.963282
 595 Q     0.6645    0     0.000   24.736515   18.424830   38.474824
 596 Q     0.6645    0     0.000   21.901926   17.650042   38.569310
 597 Q    -1.3290    0     0.000   23.357015   17.952398   39.155125
 598 Q     0.6645    0     0.000   22.204282   21.618467   38.115776
 599 Q     0.6645    0     0.000   22.771200   22.563330   35.696927
 600 Q    -1.3290    0     0.000   22.903481   22.657816   37.246502
 601 Q     0.6645    0     0.000   32.257625   25.265638   11.357254
 602 Q     0.6645    0     0.000   34.752064   23.886138   11.905275
 603 Q    -1.3290    0     0.000   33.164694   24.226289   12.075350
 604 Q     0.6645    0     0.000   30.008851   35.545749   11.281665
 605 Q     0.6645    0     0.000   29.007296   38.380338   10.771439
 606 Q    -1.3290    0     0.000   29.763187   37.170913   11.602918
 607 Q     0.6645    0     0.000    9.354144   10.525775   18.481522
 608 Q     0.6645    0     0.000    7.275446    9.996651   16.421720
 609 Q    -1.3290    0     0.000    8.201411    9.694295   17.631145
 610 Q     0.6645    0     0.000    9.259658   27.401029   16.799665
 611 Q     0.6645    0     0.000    9.202966   24.774310   17.952398
 612 Q    -1.3290    0     0.000    8.617151   26.097118   17.404378
 613 Q     0.6645    0     0.000   -0.113384   21.826337   12.812343
 614 Q     0.6645    0     0.000    2.324363   23.508193   13.303672
 615 Q    -1.3290    0     0.000    1.360603   22.412152   12.585576
 616 Q     0.6645    0     0.000   18.670494    1.152733   18.670494
 617 Q     0.6645    0     0.000   16.213850    2.872384   19.105131
 618 Q    -1.3290    0     0.000   17.234302    1.851932   18.292549
 619 Q     0.6645    0     0.000   11.716302   30.405693    3.382610
 620 Q     0.6645    0     0.000   12.642268   32.937927    2.532233
 621 Q    -1.3290    0     0.000   12.472192   31.407248    2.437747
 622 Q     0.6645    0     0.000   20.598015   13.643823   33.769406
 623 Q     0.6645    0     0.000   18.821672   13.832795   31.690707
 624 Q    -1.3290    0     0.000   19.501974   13.058008   32.843440
 625 Q     0.6645    0     0.000   34.581988   36.641790   21.051549
 626 Q     0.6645    0     0.000   32.862337   35.961488   23.224734
 627 Q    -1.3290    0     0.000   33.996173   35.659132   22.166488
 628 Q     0.6645    0     0.000   37.775625   11.395049   19.596460
 629 Q     0.6645    0     0.000   39.740941    9.165172   18.632700
 630 Q    -1.3290    0     0.000   38.607105   10.355699   18.538213

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.107564896518     0.00000000     0.00000000
 H      1   2   0     1.075081392268   107.88096725     0.00000000
 C      1   2   3     1.521643847949   112.23002555   229.01338985
 H      4   1   2     1.080509139249   105.16828341    82.17512056
 H      4   1   2     1.098407938791   109.02719571   196.59769215
 C      4   1   2     1.545412566275   109.42843452   324.64847560
 H      7   4   1     1.023181313356   106.22825908     4.79475240
 H      7   4   1     1.091833320613   107.50388807   242.92594704
 C      7   4   1     1.527252434930   112.64925044   127.74142725
 H     10   7   4     1.038219629943   111.74748816    23.60924945
 H     10   7   4     1.138683450306   110.98862572   275.31005832
 O     10   7   4     1.459965753023   118.65689386   151.72859795
 H     13  10   7     0.932577074563   109.55410461    35.38278703
 O      1   2   3     1.487716370818   100.60691802   117.37698249
 H     15   1   2     0.987370244640   102.73446810   297.41078307
 O     15   1   2     2.822959440020   129.69337887   144.09984965
 H     17  15   1     0.987522151650     8.43216978   337.20712001
 H     17  15   1     0.956765383989   123.25784878   333.04206010
 O     11  10   7     3.084704199757   135.27948539   235.89154315
 H     20  11  10     0.976729235766    63.13730946   233.86349769
 H     20  11  10     0.969329665284    60.33680296   352.10819924
 O      6   4   1     3.549211179967   156.13621677   207.98980297
 H     23   6   4     0.966229786334   134.98773471    94.69219386
 H     23   6   4     0.988483687271    36.71637784    46.20248949
 O      2   1   3     2.983303538026   108.89287644    45.86066029
 H     26   2   1     0.952995278058    76.71756961   186.58023182
 H     26   2   1     0.966281532474   151.11187450   111.39973739
 O      8   7   4     3.137849582118   152.19135360   124.95235478
 H     29   8   7     0.944986772394    76.03291922   245.70207675
 H     29   8   7     0.960468635615   177.04546348   122.55844728
 O     22  20  11     3.005428422039   139.72298693   268.11148302
 H     32  22  20     0.958436226360   138.03755222   300.80196646
 H     32  22  20     0.970103087306   119.36691703   132.44850749
 O     24  23   6     2.556032081176   112.33138914    73.06513084
 H     35  24  23     0.980357077804    59.60348923   300.56211705
 H     35  24  23     0.980306074652   101.63408998    42.09577641
 O     26   2   1     2.723435330607    95.10459188   331.16861964
 H     38  26   2     0.963431367561    20.41758436   309.60215116
 H     38  26   2     0.939414711403    85.15469924    97.64977438
 O     23   6   4     2.806652810734   102.05767845   311.84890279
 H     41  23   6     0.970206163658    19.21067813   354.07395151
 H     41  23   6     0.961717214154    84.19513100   195.04263727
 O     31  29  30     3.444778657621    98.79528232   189.81412928
 H     44  31  29     0.989747442533   114.40990256   332.59584465
 H     44  31  29     0.993277403347     8.28630343    15.15406639
 O     17  15   1     2.859545418419   113.56770635   164.18963616
 H     47  17  15     0.963794583923    13.09006976   116.41655060
 H     47  17  15     0.978723658649   116.89469331   110.48469548
 O     21  20  11     1.764142851359   167.80386281   135.78993281
 H     50  21  20     0.951735257306   120.42654564   260.60208130
 H     50  21  20     1.031018913503    87.45074035     4.69327370
 O     51  50  21     2.168202020108   147.95845836   244.71538333
 H     53  51  50     0.978825827203   105.16245890   224.44617170
 H     53  51  50     0.966022774059    80.43058757   110.38749488
 O     14  13  10     2.551450567814   145.99430980   290.01853512
 H     56  14  13     0.962600644089   142.18314910   358.93991656
 H     56  14  13     0.940319094776    94.63805997   103.83799838
 O     36  35  24     2.095471307367   162.85308472   181.23900607
 H     59  36  35     0.949789450352   134.90953083    67.67549167
 H     59  36  35     0.981121806913   108.09344470   302.25116083
 O     27  26   2     1.953919138552   157.07494862    53.91007196
 H     62  27  26     0.982344135219   113.89551811   349.44248455
 H     62  27  26     1.007074972383   139.28599999   132.61385075
 O     40  38  26     1.991331213033   155.23167499   296.53074073
 H     65  40  38     0.950999474238   118.74051539   329.39570105
 H     65  40  38     0.921086315174   117.84094507   107.85269838
 O     28  26   2     1.888359076023   155.78213803   136.08783258
 H     68  28  26     0.979234394821    97.18565049   357.53793546
 H     68  28  26     0.963016095400   153.01990032   162.33755890
 O     31  29  30     1.996271524618   156.43781592    92.92791650
 H     71  31  29     0.932362590412   110.48938178    28.38072393
 H     71  31  29     0.962548700067   128.68055067   161.93933117
 O     25  23   6     1.879068918374   149.90877742   210.88816083
 H     74  25  23     0.944510455209   110.30201441   279.64870099
 H     74  25  23     0.963587048481   122.15324706    46.54406381
 O     34  32  22     2.203882937000   143.10800287    48.43641783
 H     77  34  32     0.935841866984   160.98986981   330.87620495
 H     77  34  32     0.938296328459    69.28663978    51.87926636
 O     64  62  27     1.943682072768   146.43238479   149.42051208
 H     80  64  62     0.979387563736    98.31219526   299.31537000
 H     80  64  62     0.986762382745   105.20104162   196.69448065
 O     20  11  10     2.690371721528   174.42885952   105.30835440
 H     83  20  22     0.956713123146    10.01414190    72.59924462
 H     83  20  22     0.978365984691   116.51781351    74.71942598
 O     16  15   1     1.861128689801   175.80506445    93.39324380
 H     86  16  15     0.971339281611    88.69409948     7.72703024
 H     86  16  15     0.955876561068   139.37275310   120.48817490
 O     76  74  25     2.400562434097   154.41291887   224.44397662
 H     89  76  74     0.961977130705    94.36600399   198.80926523
 H     89  76  74     0.986762382745    68.24142657    90.57133988
 O     58  56  14     1.990703393276   176.35030257   260.34918682
 H     92  58  56     0.954829827770   107.58293860   182.67717521
 H     92  58  56     0.980510071340   151.01972387    18.21750429
 O     14  13  10     2.908023383675   112.46980389   212.11531283
 H     95  14  13     1.010989614190   128.72742881   233.28271163
 H     95  14  13     0.990504921744    56.21341039   152.56155853
 O     61  59  36     1.758920123257   146.84145839    36.67193405
 H     98  61  59     0.939627585802   117.69380067   111.48497217
 H     98  61  59     0.999449848667   110.58534594   229.35188262
 O     68  28  26     2.768862582361    92.47292298    79.09787406
 H    101  68  28     1.011780608630   143.94971278   357.36922676
 H    101  68  28     0.999799979996    34.12681724    19.75092861
 O     22  20  11     1.808480024772   153.10484317   129.72472688
 H    104  22  20     0.959426912276   104.09668108    41.24156854
 H    104  22  20     1.003643362953    88.71196922   150.43955032
 O     19  17  15     2.306534196582   155.74447011   117.92488329
 H    107  19  17     0.992673158698   109.97866686   166.83131390
 H    107  19  17     1.006677704134   108.29036931   291.36868333
 Q     33  32  22     6.298650649147   146.99420489   103.06678344
 Q    110  33  32     1.540941270782    27.68346557    60.50263213
 Q    110  33  32     0.843860177992    50.45766514    47.60077249
 Q     49  47  17     3.707087805812    95.40721492   175.73040374
 Q    113  49  47     1.494857852774   128.86811141    96.15966048
 Q    114 113  49     0.820609529557    25.46705182   244.12888530
 Q    102 101  68     4.708725942333   101.51683577   224.46579407
 Q    116 102 101     1.407870732702    21.10498888   209.31580805
 Q    116 102 101     0.811480129147     9.18918206    44.34529421
 Q     52  50  21     3.067930898831   106.79744622   125.11513810
 Q    119  52  50     1.534991856656    95.76943673   129.08238020
 Q    120 119  52     0.845813218152    25.28814298    55.60185247
 Q     99  98  61     2.300195643853   148.85007875   284.26104230
 Q    122  99  98     1.449034161088   115.25417979    24.82402791
 Q    122  99  98     0.807774721070    91.36619433    41.67223812
 Q    114 113  49     4.851082353455   138.75598468   301.69202111
 Q    125 114 113     1.559294712362   135.00702178    17.24153164
 Q    126 125 114     0.854692927314    25.15750249   201.21551078
 Q     70  68  28     4.964121271685   156.09061635   107.90625711
 Q    128  70  68     1.495860956105    63.69040317   281.96637149
 Q    129 128  70     0.831203946093    27.58756270    24.44325612
 Q     57  56  14     2.679813426341   167.42392473   258.56251922
 Q    131  57  56     1.514925740754    63.27801659    89.83740421
 Q    131  57  56     0.846994687114    37.53497002   102.72312243
 Q     45  44  31     5.162693095662    90.37003167   222.83333458
 Q    134  45  44     1.508940025316   117.13814912   197.43003109
 Q    135 134  45     0.831925477432    25.58874821   330.72334464
 Q     73  71  31     2.650301869599   122.30115092   132.88991329
 Q    137  73  71     1.573848785621    74.88021924   256.67726025
 Q    137  73  71     0.852818855326    99.55024807   256.69876403
 Q     82  80  64     5.124695112882    99.36651353   295.48360708
 Q    140  82  80     1.567928569802    53.73465925   244.75451265
 Q    140  82  80     0.862322445492    73.42024927   261.78926363
 Q    124 122  99     2.324413904622   111.02050680   114.13343433
 Q    143 124 122     1.493485855306   155.03795916   175.67023701
 Q    144 143 124     0.815475321515    23.74516780   219.96823129
 Q    126 125 114     2.270198229230   133.36154837    97.34666277
 Q    146 126 125     1.431851947654    74.16099341   264.24101576
 Q    147 146 126     0.818290901819    29.15765767   295.75695268
 Q    105 104  22     3.764970119403   110.63004322   136.94804552
 Q    149 105 104     1.573817016047   133.03709241   198.77487610
 Q    149 105 104     0.853053339481   121.43057756   173.86423933
 Q     87  86  16     3.646107513500   129.33583330   140.79470181
 Q    152  87  86     1.484115898439   126.45611723    79.76376446
 Q    153 152  87     0.824257241400    26.86166318   246.79195022
 Q    131  57  56     5.564503571748   115.09367701    12.25230615
 Q    155 131  57     1.555313473227   113.01078085    18.92237635
 Q    156 155 131     0.854809920392    24.64417150   249.76196764
 Q    112 110  33     2.093466025518   115.32628962   202.53099101
 Q    158 112 110     1.520657752422   116.99487059   295.19479734
 Q    159 158 112     0.820609529557    25.57516201   204.96377287
 Q    145 144 143     4.544370143375   105.79482535   146.52750123
 Q    161 145 144     1.605054516208    43.40580646   117.11326076
 Q    162 161 145     0.847761758987    22.13702382   192.44582484
 Q    101  68  28     1.946432634334   103.27890536   104.95625587
 Q    164 101  68     1.473329562589   141.44501746   225.18829886
 Q    164 101  68     0.827405583738   167.39943989   247.57485752
 Q    114 113  49     4.355284146873   105.21194052    22.43598999
 Q    167 114 113     1.444333756443    89.78686468   299.65724965
 Q    167 114 113     0.802869852467   106.91017230   277.57147913
 Q     60  59  36     2.170737201966   134.10024993   268.06355931
 Q    170  60  59     1.446167348546    97.54870807   210.73036690
 Q    170  60  59     0.814002456999    75.02784342   194.35848986
 Q    120 119  52     3.316715242525   119.53630474   339.95860645
 Q    173 120 119     1.537302832886    80.82961329   174.95688496
 Q    174 173 120     0.829337084665    24.89239245    76.17378333
 Q    150 149 105     2.702776350348   106.53640113   275.68780906
 Q    176 150 149     1.478817094843    79.46033249   105.10967033
 Q    176 150 149     0.810987052918   105.63664608   110.32587525
 Q    119  52  50     3.722633476452   106.17650970   237.30480187
 Q    179 119  52     1.633278910658    85.97474200   332.05067318
 Q    179 119  52     0.881192374002   106.05472314   321.31512871
 Q    150 149 105     3.567688327195    81.52201068   197.62839888
 Q    182 150 149     1.646268507869   117.92068414   323.33240751
 Q    182 150 149     0.879261053385   109.17231701   345.52061965
 Q    131  57  56     2.719650712867   154.11948284   283.94573162
 Q    185 131  57     1.470136048126    63.90940919   198.29370035
 Q    185 131  57     0.800249960950    37.18118604   209.77158386
 Q     47  17  15     3.741283202325   114.69353789   219.30933518
 Q    188  47  17     1.615611339401   129.15261039   260.91254621
 Q    189 188  47     0.864580823290    22.25212084     3.97776987
 Q     44  31  29     3.777697711570   135.17513738   140.01656141
 Q    191  44  31     1.515420733658   113.84905020   266.16616505
 Q    191  44  31     0.823164625090   124.12669082   241.75593155
 Q    155 131  57     2.450408129272    73.19664933   183.35393628
 Q    194 155 131     1.560576816437    57.96355898    12.89096617
 Q    195 194 155     0.838689453850    24.01981874   318.12793151
 Q     75  74  25     3.902793871062   145.79698852   166.47720328
 Q    197  75  74     1.624992307674    99.62887213   235.81113489
 Q    198 197  75     0.856504524215    21.85302368    89.82955994
 Q    118 116 117     1.844044468010   132.73117285   211.17154927
 Q    200 118 116     1.537205256301   147.58132731   156.73349476
 Q    201 200 118     0.841724420461    24.76579318   161.75789091
 Q     43  41  23     4.263719033895   109.37594293   147.80240611
 Q    203  43  41     1.634808857329    84.28839328   178.66310350
 Q    203  43  41     0.856154191720   103.12146400   187.02405229
 Q     35  24  23     3.183048852908   108.69628808   135.90662440
 Q    206  35  24     1.598092613086    17.58124658    75.87169697
 Q    207 206  35     0.863307592924    22.25194993   217.49149964
 Q    208 207 206     5.238969364293   110.90719232   184.28660408
 Q    209 208 207     1.590471628166    20.57756317   352.41219364
 Q    210 209 208     0.856095789033    25.12170691    66.83024452
 Q     46  44  45     2.754269413111   110.53843835   202.44778745
 Q    212  46  44     1.517267280343    94.10295307    91.19959381
 Q    212  46  44     0.835523787812    69.51906801    99.42948963
 Q    213 212  46     3.324530041976   138.22163837   309.98530810
 Q    215 213 212     1.457703673591    89.86521909   152.55190333
 Q    216 215 213     0.809073544247    26.75755111   105.31492906
 Q    117 116 102     4.658862522118    91.95185310   225.11215604
 Q    218 117 116     1.545833108715     0.62168226   350.54268280
 Q    218 117 116     0.858894638474    25.39235175   173.22331308
 Q     44  31  29     1.913870424036    98.88430814   238.24467696
 Q    221  44  31     1.587041272305   132.26169486   291.98823663
 Q    221  44  31     0.847407812095   152.39462904   310.70678843
 Q     82  80  64     2.574859219453   130.57118651   254.21079198
 Q    224  82  80     1.499599946652   169.88127362   315.33360265
 Q    225 224  82     0.840297566342    26.89629647    74.58311877
 Q    172 170  60     2.067994197284   130.80732422   287.29554758
 Q    227 172 170     1.649878783426   127.28319991   155.00222342
 Q    227 172 170     0.856212590424   147.35905210   161.51569160
 Q    119  52  50     2.546939339678   120.90832333     3.65896178
 Q    230 119  52     1.483711562265    67.73008007   317.36039242
 Q    231 230 119     0.807650914690    25.52074969   314.06559125
 Q    210 209 208     2.187441427787   119.85687557   264.92266955
 Q    233 210 209     1.553093686807    81.54012440   156.75076646
 Q    233 210 209     0.840059521701    76.33559743   180.37742066
 Q    156 155 131     2.250577703613   101.45225908    67.70092406
 Q    236 156 155     1.609254485779    88.82449854   184.05926009
 Q    236 156 155     0.867294644282    76.43554867   206.15191193
 Q     37  35  24     2.817268180348   112.50472902    56.35520210
 Q    239  37  35     1.520098681007   102.79194485    36.36361392
 Q    239  37  35     0.826135582093   119.78071666    18.48885045
 Q    229 227 172     4.109574187188   128.67033560   128.87753562
 Q    242 229 227     1.483172275901    36.70453162   113.73887578
 Q    243 242 229     0.814923309275    25.35971687   105.74632940
 Q    175 174 173     3.414981698340   108.27059072   199.68973957
 Q    245 175 174     1.499366532906    17.63072755    79.04356113
 Q    246 245 175     0.819817052762    26.62081031   153.85814650
 Q    140  82  80     3.475068344652    77.69271257    55.43827037
 Q    248 140  82     1.568215546409   165.94889152   348.74862368
 Q    249 248 140     0.835104783845    24.50078035   151.47405547
 Q    115 114 113     3.078587338375   130.20203568   123.66936627
 Q    251 115 114     1.659066002304    26.94278475    18.23383517
 Q    252 251 115     0.872983390449    22.83759630   194.11037892
 Q     96  95  14     5.561924127494   160.86600455   249.07569432
 Q    254  96  95     1.641645515938    56.65995124   138.29068030
 Q    255 254  96     0.869770084563    20.29636978   337.10039680
 Q    207 206  35     4.380159814436    81.81313568    86.30320521
 Q    257 207 206     1.504460036026    45.18383769   166.82210210
 Q    258 257 207     0.822921624458    24.56464744   109.08417024
 Q    147 146 126     2.581743596874   145.47465938   318.51003042
 Q    260 147 146     1.524762276553    80.40579706   159.05797696
 Q    260 147 146     0.820060973343    76.59592961   182.69691578
 Q     94  92  58     2.303171726120   125.36636434   194.05014178
 Q    263  94  92     1.545477272560   102.10432663   201.60289728
 Q    263  94  92     0.842496290793    78.62521085   196.19498168
 Q     91  89  76     2.333688068273   139.32181387   315.35693103
 Q    266  91  89     1.509602596712    70.75483857   143.11041657
 Q    266  91  89     0.818107572389    52.03905342   159.81860268
 Q     65  40  38     2.156362678215    87.72573554   203.73298039
 Q    269  65  40     1.616663230237   116.17181361   357.70063826
 Q    269  65  40     0.863365507766   134.17714094    12.14987804
 Q    252 251 115     1.978610623645    79.57125743    86.41076929
 Q    272 252 251     1.503761949246   112.01476266   169.56138113
 Q    273 272 252     0.829759001156    25.04935001   210.10203601
 Q    138 137  73     3.940672531434   145.88601308   258.23143442
 Q    275 138 137     1.440208318265   115.07996951   132.75459686
 Q    276 275 138     0.799312204336    27.58671530    43.78141383
 Q     70  68  28     2.447325070357   146.32363907   206.51692821
 Q    278  70  68     1.515882581205    63.47463370   207.72038286
 Q    278  70  68     0.834146270147    44.72175389   185.87978825
 Q    215 213 212     2.342520010587   158.59282020    80.07103504
 Q    281 215 213     1.439201167315   128.44314016   137.26943298
 Q    282 281 215     0.797119815335    27.09629051   172.35657306
 Q     96  95  14     2.875447791214   117.97820914   216.45438955
 Q    284  96  95     1.592136928785   125.35378397   145.31616373
 Q    285 284  96     0.869079973305    23.85376132   292.38823948
 Q    233 210 209     2.789784937948   106.22013454   356.63841920
 Q    287 233 210     1.472548810736    55.74756728    18.66809640
 Q    287 233 210     0.830963296422    28.34846768    29.88259240
 Q    217 216 215     2.123346415449    86.74649248   253.89887548
 Q    290 217 216     1.512646687102   152.53610217   154.83527833
 Q    291 290 217     0.828673639016    26.17978208   253.33058844
 Q    190 189 188     1.758493673574    98.56007590   241.09777802
 Q    293 190 189     1.511654722481   170.03099196   241.69014755
 Q    294 293 190     0.831444526111    25.55507822   215.18327580
 Q     49  47  17     2.414332205808   141.25623748   273.57509242
 Q    296  49  47     1.572354921765    73.09936785   148.63346531
 Q    296  49  47     0.852173691216    57.50847043   170.04265517
 Q    182 150 149     2.745414358526    71.45268307   233.12631865
 Q    299 182 150     1.541849538703    77.98192005   331.45388661
 Q    300 299 182     0.838152730712    23.22289931   327.74645119
 Q    241 239  37     3.853388119564    96.55482704   159.65731735
 Q    302 241 239     1.554895494881    11.43421614   346.96837802
 Q    303 302 241     0.818901703503    24.49562287   238.64388783
 Q    151 149 105     2.171335994267    97.44168685   302.96237752
 Q    305 151 149     1.494155279748   164.04273002   176.15749649
 Q    305 151 149     0.812280739646   170.58980851   336.90691843
 Q    186 185 131     2.495015030015   113.71281063   177.21497318
 Q    308 186 185     1.507249149942    77.69257804   218.22543206
 Q    309 308 186     0.824984848346    24.28784070   347.60951894
 Q    270 269  65     2.162729756581   113.28594935   205.23559221
 Q    311 270 269     1.557626399365   110.98646344    20.47806887
 Q    312 311 270     0.855686858611    24.78180611   147.74034341
 Q     56  14  13     1.932692422503   124.19679383   221.37629900
 Q    314  56  14     1.513803157613   154.76015741    49.55123860
 Q    314  56  14     0.833486652563   146.75966236   356.49679416
 Q    179 119  52     2.358050041878    65.46730145   100.41144734
 Q    317 179 119     1.662588343517    77.12765450    45.06171228
 Q    318 317 179     0.887580982221    20.72390248    19.28478942
 Q     38  26   2     1.762781892351   147.38971405   253.05478213
 Q    320  38  26     1.489966442575   139.68861534   348.93462108
 Q    321 320  38     0.827163828996    25.94856481   166.81369887
 Q    142 140  82     2.191643219139    79.29666535    77.47563974
 Q    323 142 140     1.388524396617   147.04841453   118.05748984
 Q    323 142 140     0.793536388580   163.35791420   184.52284644
 Q    184 182 150     2.305363311932   111.10547325   117.12845073
 Q    326 184 182     1.572418519352   119.91247102   108.13776648
 Q    326 184 182     0.855686858611   136.30946229    85.35116994
 Q    312 311 270     2.264354212574   175.32825654   112.16739648
 Q    329 312 313     1.548321672005    75.85790006   211.25956218
 Q    329 312 313     0.839106667832    54.59461119   201.23975570
 Q    255 254  96     2.011889659002   153.30634676   232.96561059
 Q    332 255 254     1.557465890477    96.26418502   216.02655345
 Q    333 332 255     0.828070045346    24.23822508   359.66007142
 Q    122  99  98     2.616467083684   122.90982423   294.17657868
 Q    335 122  99     1.534470592745    83.11633551   128.57511456
 Q    336 335 122     0.833666600027    24.05950915   113.91403831
 Q     41  23   6     1.892511558749   134.20484338   322.83623050
 Q    338  41  23     1.600312469488   114.93435181    89.07526012
 Q    338  41  23     0.861452262171   137.78221810    95.02646716
 Q    316 314  56     2.351680250374    96.42089656   244.22688051
 Q    341 316 314     1.590408752491   162.53936663   225.54954823
 Q    341 316 314     0.849176071260   166.67146281   322.31615313
 Q    111 110  33     2.306425806307   167.55814528    53.26482709
 Q    344 111 112     1.503229856010    82.05882785   223.23803712
 Q    345 344 111     0.807217442824    26.23882070   333.36452925
 Q    258 257 207     2.207306050370   158.03246539   246.65619221
 Q    347 258 257     1.573562836368    73.67163022   145.30347178
 Q    348 347 258     0.843860177992    24.15514267   311.61832349
 Q    277 276 275     1.782077439395   107.49003672   153.26979239
 Q    350 277 276     1.606486850242   143.52191171   109.75389651
 Q    351 350 277     0.878464569576    24.04323609   181.45387365
 Q    221  44  31     2.799339207742   119.57750218   112.15704606
 Q    353 221  44     1.592105524141    93.32119770   121.97269334
 Q    353 221  44     0.862728230673   114.58312394   133.29311798
 Q    229 227 172     1.864108365949   103.00227258   180.06186563
 Q    356 229 227     1.526597523907   154.15026707    94.98406536
 Q    356 229 227     0.830301150186   176.96473254    33.10581079
 Q    250 249 248     1.863169342813   103.29833649   256.21060345
 Q    359 250 249     1.489362279635   158.45792871   189.07113998
 Q    360 359 250     0.817373843477    26.88374511   225.01820545
 Q     54  53  51     2.465562816073   111.96007927   319.64143818
 Q    362  54  53     1.505024916737   107.03692207    38.21903803
 Q    363 362  54     0.824742384021    24.42158237    75.61302249
 Q    253 252 251     2.431953946932   103.58279314   197.04904078
 Q    365 253 252     1.625238444044   141.66650596   187.77177753
 Q    366 365 253     0.869827569119    23.20624183   170.61699846
 Q    140  82  80     2.098404155543    57.31628532   100.97194870
 Q    368 140  82     1.480574212932    83.45739341   194.72521434
 Q    369 368 140     0.811233628494    26.23126022    47.31467339
 Q    290 217 216     2.736439292219    82.32402486   201.58981701
 Q    371 290 217     1.510926867853    61.39968496   358.93536151
 Q    371 290 217     0.823953882205    87.58517258   356.06857857
 Q    253 252 251     1.800611007408   104.59138564   105.85162805
 Q    374 253 252     1.533557954562   139.32649092   256.34763788
 Q    375 374 253     0.826619622317    25.37155948   193.31560464
 Q     82  80  64     2.047559522944   141.13591324   345.83973032
 Q    377  82  80     1.503429413042    87.94660955   159.27653758
 Q    378 377  82     0.811048703840    27.08813232    15.88044502
 Q    236 156 155     2.431337080703   114.16254501     5.15261870
 Q    380 236 156     1.519572308250    71.81224713   334.96814175
 Q    380 236 156     0.834026378480    57.28317388   311.21223180
 Q    222 221  44     2.253419623594   133.32704865   337.52104034
 Q    383 222 221     1.458937969895    65.85659643     6.44754868
 Q    384 383 222     0.814923309275    27.59245009    67.07101714
 Q    267 266  91     2.748581452313   120.14148650    75.93789289
 Q    386 267 266     1.506585543539    68.45347158    26.49284462
 Q    386 267 266     0.828190799273    92.53544878    33.11708937
 Q     51  50  21     2.304604087474    89.14315912   188.12006061
 Q    389  51  50     1.499499916639   160.81351196   251.46759459
 Q    389  51  50     0.836540495135   160.93982585   162.07829946
 Q    325 323 142     2.068888590524   107.28129512   125.41550545
 Q    392 325 323     1.529901957643   134.81771038   159.93634972
 Q    393 392 325     0.820365772080    23.98561863   187.86839568
 Q    298 296  49     1.876938997410   117.01415927   109.95537342
 Q    395 298 296     1.501199520384   147.78151353   140.99818826
 Q    395 298 296     0.822435407798   171.77945276   157.58725141
 Q    335 122  99     2.203724120665   112.26849791   349.99245232
 Q    398 335 122     1.568119893376    71.29550973    10.39253279
 Q    398 335 122     0.833906469576    60.37550164   346.92112629
 Q     96  95  14     2.179105320998   123.63276595   155.21459824
 Q    401  96  95     1.426674454807    84.63463255    15.68946586
 Q    402 401  96     0.798185442112    28.97652349   121.28250771
 Q    145 144 143     1.925331140350   134.39931324   191.75580853
 Q    404 145 144     1.580316424011   152.54293672    51.39648353
 Q    405 404 145     0.866314030823    24.68932000   165.25833166
 Q    184 182 150     2.085257777830   107.61668971   357.17556365
 Q    407 184 182     1.612761606686   143.70126910   114.08517690
 Q    408 407 184     0.872582374335    22.46225459   145.75223459
 Q    391 389  51     1.895468279872   100.95753812    11.82037749
 Q    410 391 389     1.588741640419   103.75843208   104.18699186
 Q    411 410 391     0.861916469271    24.20236389   197.80296907
 Q    333 332 255     3.230030959604   119.06755633     2.17327518
 Q    413 333 332     1.456708618770    96.27888682   130.69551717
 Q    414 413 333     0.805357063668    26.51210972   291.98033483
 Q    160 159 158     3.276461505954   132.70101847   183.42994008
 Q    416 160 159     1.499933331852    54.63806722   109.03522248
 Q    416 160 159     0.817618492942    79.99533770   100.07536799
 Q    336 335 122     2.126805115661   159.38259596   270.79124818
 Q    419 336 335     1.517662676618    81.45504097   139.02663957
 Q    420 419 336     0.844334057112    27.77263543   311.31462669
 Q    180 179 119     3.983290097394   134.34965184   273.03146847
 Q    422 180 179     1.655203914930    94.69011667   180.26903245
 Q    422 180 179     0.876869431558    99.67164410   158.38934473
 Q    405 404 145     3.315584413041    99.61537576   309.20768540
 Q    425 405 404     1.446858666214    81.94256987   332.61450077
 Q    425 405 404     0.805357063668    97.76552893   356.36121064
 Q    399 398 335     2.145413713017   101.51517718   300.50335141
 Q    428 399 398     1.549483785007   126.13294504   210.55582825
 Q    428 399 398     0.843148859929   122.18047923   182.43252472
 Q    237 236 156     1.906357783838    98.09134337    97.56627318
 Q    431 237 236     1.562465999630   147.62041840    98.37272964
 Q    432 431 237     0.837914076741    26.46653810    96.69112715
 Q    368 140  82     4.020920292669    89.25708775    89.43576779
 Q    434 368 140     1.573308615625    43.52270521    68.30306221
 Q    435 434 368     0.854692927314    23.66686140    52.39259212
 Q     89  76  74     2.128238708416   130.24371196   356.71738570
 Q    437  89  76     1.577022510936   122.72844660    27.19915131
 Q    437  89  76     0.850058821494   144.93098614    38.27286975
 Q    286 285 284     2.236381005106    83.61039249    77.92669064
 Q    440 286 285     1.586474077948   156.10650145   146.78100913
 Q    441 440 286     0.851645466142    24.46530249    51.20337097
 Q    160 159 158     1.888173720821   111.43338314   116.56631967
 Q    443 160 159     1.515519712838   132.49877925   229.79372678
 Q    444 443 160     0.830240928888    25.03861002   164.92182063
 Q    241 239  37     2.070434736957   114.35224599   258.50432426
 Q    446 241 239     1.441735065815   145.01392722   141.08839576
 Q    447 446 241     0.811603351398    28.65547584   200.77435733
 Q    285 284  96     3.102337828155   134.35488645   303.65636896
 Q    449 285 284     1.546285872664    72.65792925    90.29061626
 Q    450 449 285     0.841011296000    23.27637253   199.59106489
 Q    405 404 145     2.302194605154   163.46819799   178.01424935
 Q    452 405 404     1.460513608290    74.82968742   131.93773347
 Q    453 452 405     0.812773031049    27.47285847    63.06125909
 Q    349 348 347     1.953381683133   101.69393986   237.27590706
 Q    455 349 348     1.556920036482   149.43927136   312.47185952
 Q    456 455 349     0.848587060943    23.76003703   180.17643050
 Q    436 435 434     1.980151509355   106.63161527   215.01420912
 Q    458 436 435     1.651696097955   149.05927997   332.07043802
 Q    459 458 436     0.865852181380    24.17511263   168.67113422
 Q    449 285 284     1.881940487901    63.56893255   255.04131641
 Q    461 449 285     1.649909088405    76.50673718   132.01481857
 Q    462 461 449     0.863828686720    21.22045167    74.93690616
 Q    212  46  44     2.214813761922   153.54902443   268.12122228
 Q    464 212  46     1.540032467190    70.06954743    52.62280237
 Q    465 464 212     0.840178552452    24.29642179   291.68249890
 Q    121 120 119     1.809806619504   109.22317305   210.93723568
 Q    467 121 120     1.594302355264   153.82562932     9.11895657
 Q    467 121 120     0.865678924313   167.42013953    72.93501916
 Q    442 441 440     1.858117326758    77.47798577    88.73303748
 Q    470 442 441     1.543178537953   145.33085100    41.46997251
 Q    470 442 441     0.830120473184   169.05427573    57.19005493
 Q    104  22  20     2.239709802631   167.18636703   270.04552089
 Q    473 104 105     1.434050208326   129.90130110     9.72813105
 Q    473 104 105     0.820792300159   128.02005551    48.47051340
 Q    355 353 221     1.784684846128   115.09839728   220.20127798
 Q    476 355 353     1.598155186457   155.99420200   316.28584893
 Q    476 355 353     0.863944442658   171.56752710   237.44662134
 Q    347 258 257     2.286875597841   143.55277111   351.51199948
 Q    479 347 258     1.541590088188    76.65362008   302.68759211
 Q    479 347 258     0.817618492942    55.61005106   319.24640243
 Q    110  33  32     2.333109513075    77.75217288   278.47742545
 Q    482 110  33     1.548095604283   160.50928191   318.32507450
 Q    483 482 110     0.849234949822    25.72442579    74.20629104
 Q    484 483 482     2.172049723188    90.06212338   223.05849062
 Q    485 484 483     1.647604321432   127.45235992     7.78864385
 Q    485 484 483     0.859941858500   148.38322394     5.81591529
 Q    259 258 257     2.013976166691    85.61213068   202.02429273
 Q    488 259 258     1.544053107895   155.54028627   337.52083471
 Q    488 259 258     0.853287759200   173.14044358   245.15204224
 Q    423 422 180     2.000149994375   163.17273923   353.92278752
 Q    491 423 422     1.442948370525    67.15937567    77.24286875
 Q    491 423 422     0.811788149704    61.83521968   109.44706517
 Q    198 197  75     2.445935403889   146.92591032    36.46762275
 Q    494 198 197     1.574325252291    87.38777384   261.73004087
 Q    495 494 198     0.854751425854    23.54780032    12.67475123
 Q    487 485 484     2.111989583308   114.55336685   141.35453302
 Q    497 487 485     1.574484042472   171.17190971    53.82424324
 Q    498 497 487     0.843386032609    23.46340985    85.67117519
 Q    107  19  17     1.693428475017   100.25538565    49.39305821
 Q    500 107  19     1.527416118810   152.28892049   296.48322692
 Q    501 500 107     0.839106667832    24.58239758   189.55335425
 Q    203  43  41     3.183881279194    75.86264366    84.06611020
 Q    503 203  43     1.466594695204    88.75691973   132.65420346
 Q    503 203  43     0.835104783845   117.50652048   127.93351890
 Q    380 236 156     2.989498285666   165.06070905    16.94542391
 Q    506 380 382     1.558813651467    99.86128943   304.54177562
 Q    506 380 382     0.844630096551   117.64528255   322.52012639
 Q     45  44  31     2.470020242832   150.12355372   294.69852271
 Q    509  45  44     1.516772890053    92.60841070    39.59480183
 Q    510 509  45     0.833486652563    27.20089597   211.19912325
 Q    501 500 107     2.098475637219   146.92311158   321.27362336
 Q    512 501 500     1.524663897389    98.13239265    62.28535407
 Q    512 501 500     0.839344982710    72.29682818    49.43874621
 Q    391 389  51     1.976360291040    90.63767051   269.88872624
 Q    515 391 389     1.488825040090   158.03139229    81.65035049
 Q    516 515 391     0.815659242576    25.68306805   194.80248779
 Q    337 336 335     2.218760915466   121.74848797   226.15335421
 Q    518 337 336     1.496161755961   135.39607638    52.77296542
 Q    519 518 337     0.826861536172    25.98043093   143.88578759
 Q    220 218 117     1.982649742138    87.47571427   205.08350067
 Q    521 220 218     1.544053107895   137.34676743   157.03705550
 Q    522 521 220     0.831985576798    25.10218368   202.92481673
 Q    134  45  44     2.265259367048    43.82313844   277.88435963
 Q    524 134  45     1.552353052627   161.22148122   196.33563305
 Q    524 134  45     0.839404550857   152.74088325   252.08910335
 Q    511 510 509     1.981766888410   115.51122222   225.78698277
 Q    527 511 510     1.643502357771   147.20786489   114.13219062
 Q    528 527 511     0.867006343691    21.33229457   184.37396513
 Q    403 402 401     1.974056736773   114.39147501    96.12420011
 Q    530 403 402     1.487077671139   128.26747025   242.93212092
 Q    530 403 402     0.823346828499   155.23860243   253.00906975
 Q    245 175 174     3.041397705003   150.16574612   197.45226493
 Q    533 245 175     1.438123777705    70.01204493   271.34611446
 Q    533 245 175     0.790822356791    45.70772642   285.91656340
 Q    439 437  89     2.315728826957   102.26569801    72.76950764
 Q    536 439 437     1.540519392932   152.20425554    58.71181272
 Q    536 439 437     0.832886546896   169.09333406   114.36560672
 Q    185 131  57     2.280833181099   135.25748802    45.30625685
 Q    539 185 131     1.568884954355    66.93177091   273.12244465
 Q    539 185 131     0.840476055578    48.70850306   255.43796840
 Q    154 153 152     2.104210065559   104.45354222   193.77991974
 Q    542 154 153     1.511059231136   123.82190951   141.64799367
 Q    542 154 153     0.836361166004   149.75345961   136.36204062
 Q    291 290 217     2.278881304500   105.79155765    85.29523990
 Q    545 291 290     1.633707440150    88.55784450   244.98996336
 Q    546 545 291     0.880284045067    24.58052890   345.25047400
 Q    321 320  38     2.056623446331   119.91906983   352.54749370
 Q    548 321 320     1.473261687549    86.91431298   230.07236654
 Q    548 321 320     0.812219182241    65.45157747   214.08581992
 Q    273 272 252     2.023363536293    83.25428539   288.27047056
 Q    551 273 272     1.500266642967   160.34968639    76.25338545
 Q    551 273 272     0.818168686763   144.51611191   123.48329052
 Q    200 118 116     1.872271347855    97.82403686   293.83841531
 Q    554 200 118     1.511886239107   135.41428387   354.42363522
 Q    555 554 200     0.836002392341    25.78430680   193.01195561
 Q    353 221  44     2.075789006619   120.81724434   225.07840005
 Q    557 353 221     1.665923167496   100.70582325    38.19242008
 Q    558 557 353     0.879147314163    24.03568327   158.79552671
 Q    316 314  56     2.015192298516   119.15989081   323.98008426
 Q    560 316 314     1.621912451398   146.27746955   240.07511565
 Q    560 316 314     0.875099994286   168.86554491   252.83620540
 Q    469 467 468     1.814855366138    92.82749444   251.67114711
 Q    563 469 467     1.548838274320   145.02243813   262.86845318
 Q    564 563 469     0.857554662981    25.79162681   164.34774870
 Q     80  64  62     1.931502006212    90.12667202    69.19667015
 Q    566  80  64     1.456090656518   143.57538751    42.47610681
 Q    566  80  64     0.803554602998   170.34872841    11.59302308
 Q    420 419 336     2.564468755902   110.59894356   137.01495254
 Q    569 420 419     1.598092613086    67.93567093   160.39370651
 Q    569 420 419     0.859127464350    58.01291097   185.79427385
 Q    286 285 284     2.425572097465   111.73124184   254.89610889
 Q    572 286 285     1.528855781295   106.99973198   263.16520369
 Q    572 286 285     0.802807573457   130.82002821   269.20149232
 Q    133 131  57     2.416547123480    92.19237289    70.26687231
 Q    575 133 131     1.488657112971   113.71094163   246.34796929
 Q    576 575 133     0.814370922860    27.53479459   123.36647517
 Q    132 131  57     2.388765371484   139.53270925   261.18488007
 Q    578 132 131     1.556823689439    82.66953735   288.95600185
 Q    579 578 132     0.821522975942    21.84846701   287.24201417
 Q    329 312 313     2.273191588934    68.95148010   105.41695970
 Q    581 329 312     1.503961435676   110.62374981    52.24544351
 Q    582 581 329     0.829276793357    26.07077542   185.55726478
 Q     84  83  85     2.456114818163    88.54172205   105.40931685
 Q    584  84  83     1.541719818904   148.85971696   208.73324766
 Q    585 584  84     0.832225930863    22.40554275   103.33568227
 Q    226 225 224     2.252043516453   102.94114213   216.13603011
 Q    587 226 225     1.607326973581   158.49145597   108.71948635
 Q    588 587 226     0.844866853415    22.58885386   254.39526228
 Q    188  47  17     2.310108222573    54.92784969    68.02419045
 Q    590 188  47     1.617498068005    78.36785972    27.24309541
 Q    590 188  47     0.867640478539    84.57775766    48.69198317
 Q    266  91  89     2.127369267429   122.05791235   318.28274249
 Q    593 266  91     1.632452143250    70.46943793   176.07250051
 Q    594 593 266     0.867006343691    21.55109618   311.30850821
 Q    410 391 389     2.865745976181   101.45099787   202.23449487
 Q    596 410 391     1.555827753963    91.63481822   169.69008880
 Q    597 596 410     0.845340168216    23.61127598   144.13706373
 Q    598 597 596     2.106703586174    79.32783526    68.91693966
 Q    599 598 597     1.406556077801   120.21013376   268.58157030
 Q    599 598 597     0.806845710158   130.07481942   232.58571031
 Q    102 101  68     2.147882678360   175.43764785   306.49431090
 Q    602 102 101     1.536033853794    69.02296962   191.00573265
 Q    602 102 101     0.822982381342    54.79372781   167.49757732
 Q    523 522 521     1.973778103030   106.26008202   218.71685091
 Q    605 523 522     1.613629449409   137.52426753   235.36409337
 Q    606 605 523     0.873613186714    23.69985219   183.10507839
 Q     44  31  29     1.905806915718   104.84222621   140.63162281
 Q    608  44  31     1.573689931340   163.65926203    19.93776839
 Q    609 608  44     0.821766390162    22.84095217   119.34418066
 Q    376 375 374     1.932899376584    78.01083649   235.11136132
 Q    611 376 375     1.518255577958   141.60143166   331.82718644
 Q    612 611 376     0.818657437516    23.41228624   153.63963861
 Q    545 291 290     2.059198873349   152.43267588    34.98028781
 Q    614 545 291     1.588647223269    71.24145395    25.49749398
 Q    614 545 291     0.847879708449    59.07394650    45.47296529
 Q    183 182 150     2.130211257129   110.50449742   283.84499541
 Q    617 183 182     1.603433815285    74.53295859   181.67528783
 Q    617 183 182     0.868619594529    60.70800699   202.11762817
 Q    148 147 146     2.073885242727   122.48320065   209.63512471
 Q    620 148 147     1.496061496062   134.60409554   251.64560818
 Q    621 620 148     0.816516993087    25.01209548   201.16374612
 Q    412 411 410     2.391150350773   116.53724759   182.20481809
 Q    623 412 411     1.450379260745   133.73584346   231.58770476
 Q    624 623 412     0.818413098624    27.75918677   127.51061857
 Q    357 356 229     2.086671991474   158.44349204   268.46690144
 Q    626 357 356     1.510033112220    93.92893668    82.04081609
 Q    627 626 357     0.836181798415    26.25485360    47.48512287
 Q    492 491 423     2.058786050079   115.00890930   290.18588224
 Q    629 492 491     1.653511415141    70.07903809   154.62187930
 Q    630 629 492     0.871435597161    21.36565186    52.00610554

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.092994329965     0.00000000     0.00000000
 H      1   2   0     2.031609403060   107.88096725     0.00000000
 C      1   2   3     2.875490145989   112.23002555   229.01338985
 H      4   1   2     2.041866358379   105.16828341    82.17512056
 H      4   1   2     2.075690187641   109.02719571   196.59769215
 C      4   1   2     2.920406514180   109.42843452   324.64847560
 H      7   4   1     1.933532467588   106.22825908     4.79475240
 H      7   4   1     2.063265959848   107.50388807   242.92594704
 C      7   4   1     2.886088839382   112.64925044   127.74142725
 H     10   7   4     1.961950767454   111.74748816    23.60924945
 H     10   7   4     2.151799874306   110.98862572   275.31005832
 O     10   7   4     2.758935438118   118.65689386   151.72859795
 H     13  10   7     1.762315269697   109.55410461    35.38278703
 O      1   2   3     2.811376505797   100.60691802   117.37698249
 H     15   1   2     1.865859355152   102.73446810   297.41078307
 O     15   1   2     5.334620228806   129.69337887   144.09984965
 H     17  15   1     1.866146417800     8.43216978   337.20712001
 H     17  15   1     1.808024550156   123.25784878   333.04206010
 O     11  10   7     5.829246141698   135.27948539   235.89154315
 H     20  11  10     1.845750762592    63.13730946   233.86349769
 H     20  11  10     1.831767600873    60.33680296   352.10819924
 O      6   4   1     6.707037121588   156.13621677   207.98980297
 H     23   6   4     1.825909678609   134.98773471    94.69219386
 H     23   6   4     1.867963456790    36.71637784    46.20248949
 O      2   1   3     5.637626661228   108.89287644    45.86066029
 H     26   2   1     1.800900082449    76.71756961   186.58023182
 H     26   2   1     1.826007464641   151.11187450   111.39973739
 O      8   7   4     5.929676359643   152.19135360   124.95235478
 H     29   8   7     1.785766200003    76.03291922   245.70207675
 H     29   8   7     1.815022681533   177.04546348   122.55844728
 O     22  20  11     5.679436632757   139.72298693   268.11148302
 H     32  22  20     1.811181984650   138.03755222   300.80196646
 H     32  22  20     1.833229156679   119.36691703   132.44850749
 O     24  23   6     4.830200622939   112.33138914    73.06513084
 H     35  24  23     1.852606390501    59.60348923   300.56211705
 H     35  24  23     1.852510008512   101.63408998    42.09577641
 O     26   2   1     5.146546918293    95.10459188   331.16861964
 H     38  26   2     1.820621433519    20.41758436   309.60215116
 H     38  26   2     1.775236530728    85.15469924    97.64977438
 O     23   6   4     5.303805165287   102.05767845   311.84890279
 H     41  23   6     1.833423942756    19.21067813   354.07395151
 H     41  23   6     1.817382153029    84.19513100   195.04263727
 O     31  29  30     6.509688254880    98.79528232   189.81412928
 H     44  31  29     1.870351608136   114.40990256   332.59584465
 H     44  31  29     1.877022267338     8.28630343    15.15406639
 O     17  15   1     5.403757708321   113.56770635   164.18963616
 H     47  17  15     1.821307812972    13.09006976   116.41655060
 H     47  17  15     1.849519675637   116.89469331   110.48469548
 O     21  20  11     3.333746850183   167.80386281   135.78993281
 H     50  21  20     1.798518988306   120.42654564   260.60208130
 H     50  21  20     1.948343385413    87.45074035     4.69327370
 O     51  50  21     4.097308021019   147.95845836   244.71538333
 H     53  51  50     1.849712746223   105.16245890   224.44617170
 H     53  51  50     1.825518482102    80.43058757   110.38749488
 O     14  13  10     4.821542817407   145.99430980   290.01853512
 H     56  14  13     1.819051593664   142.18314910   358.93991656
 H     56  14  13     1.776945567623    94.63805997   103.83799838
 O     36  35  24     3.959866892414   162.85308472   181.23900607
 H     59  36  35     1.794841946053   134.90953083    67.67549167
 H     59  36  35     1.854051519083   108.09344470   302.25116083
 O     27  26   2     3.692372059691   157.07494862    53.91007196
 H     62  27  26     1.856361384828   113.89551811   349.44248455
 H     62  27  26     1.903095894130   139.28599999   132.61385075
 O     40  38  26     3.763070634562   155.23167499   296.53074073
 H     65  40  38     1.797128559812   118.74051539   329.39570105
 H     65  40  38     1.740600881381   117.84094507   107.85269838
 O     28  26   2     3.568481496189   155.78213803   136.08783258
 H     68  28  26     1.850484827127    97.18565049   357.53793546
 H     68  28  26     1.819836682865   153.01990032   162.33755890
 O     31  29  30     3.772406470473   156.43781592    92.92791650
 H     71  31  29     1.761909953392   110.48938178    28.38072393
 H     71  31  29     1.818953433688   128.68055067   161.93933117
 O     25  23   6     3.550925642491   149.90877742   210.88816083
 H     74  25  23     1.784866090971   110.30201441   279.64870099
 H     74  25  23     1.820915627822   122.15324706    46.54406381
 O     34  32  22     4.164735182152   143.10800287    48.43641783
 H     77  34  32     1.768484833257   160.98986981   330.87620495
 H     77  34  32     1.773123093252    69.28663978    51.87926636
 O     64  62  27     3.673026808944   146.43238479   149.42051208
 H     80  64  62     1.850774274429    98.31219526   299.31537000
 H     80  64  62     1.864710662643   105.20104162   196.69448065
 O     20  11  10     5.084065752135   174.42885952   105.30835440
 H     83  20  22     1.807925791475    10.01414190    72.59924462
 H     83  20  22     1.848843769810   116.51781351    74.71942598
 O     16  15   1     3.517023523707   175.80506445    93.39324380
 H     86  16  15     1.835565225364    88.69409948     7.72703024
 H     86  16  15     1.806344918254   139.37275310   120.48817490
 O     76  74  25     4.536405567824   154.41291887   224.44397662
 H     89  76  74     1.817873324128    94.36600399   198.80926523
 H     89  76  74     1.864710662643    68.24142657    90.57133988
 O     58  56  14     3.761884227159   176.35030257   260.34918682
 H     92  58  56     1.804366878985   107.58293860   182.67717521
 H     92  58  56     1.852895506385   151.01972387    18.21750429
 O     14  13  10     5.495367786185   112.46980389   212.11531283
 H     95  14  13     1.910493495058   128.72742881   233.28271163
 H     95  14  13     1.871783036398    56.21341039   152.56155853
 O     61  59  36     3.323877324400   146.84145839    36.67193405
 H     98  61  59     1.775638805043   117.69380067   111.48497217
 H     98  61  59     1.888686498569   110.58534594   229.35188262
 O     68  28  26     5.232391983125    92.47292298    79.09787406
 H    101  68  28     1.911988257923   143.94971278   357.36922676
 H    101  68  28     1.889348150892    34.12681724    19.75092861
 O     22  20  11     3.417531965487   153.10484317   129.72472688
 H    104  22  20     1.813054109716   104.09668108    41.24156854
 H    104  22  20     1.896611092109    88.71196922   150.43955032
 O     19  17  15     4.358717950063   155.74447011   117.92488329
 H    107  19  17     1.875880410434   109.97866686   166.83131390
 H    107  19  17     1.902345165937   108.29036931   291.36868333
 Q     33  32  22    11.902724740133   146.99420489   103.06678344
 Q    110  33  32     2.911956990235    27.68346557    60.50263213
 Q    110  33  32     1.594664631726    50.45766514    47.60077249
 Q     49  47  17     7.005380707384    95.40721492   175.73040374
 Q    113  49  47     2.824871950884   128.86811141    96.15966048
 Q    114 113  49     1.550727273749    25.46705182   244.12888530
 Q    102 101  68     8.898202470700   101.51683577   224.46579407
 Q    116 102 101     2.660490116771    21.10498888   209.31580805
 Q    116 102 101     1.533475207206     9.18918206    44.34529421
 Q     52  50  21     5.797549196585   106.79744622   125.11513810
 Q    119  52  50     2.900714226879    95.76943673   129.08238020
 Q    120 119  52     1.598355342757    25.28814298    55.60185247
 Q     99  98  61     4.346739821321   148.85007875   284.26104230
 Q    122  99  98     2.738277723153   115.25417979    24.82402791
 Q    122  99  98     1.526473000727    91.36619433    41.67223812
 Q    114 113  49     9.167217101128   138.75598468   301.69202111
 Q    125 114 113     2.946639968436   135.00702178    17.24153164
 Q    126 125 114     1.615135561222    25.15750249   201.21551078
 Q     70  68  28     9.380829699058   156.09061635   107.90625711
 Q    128  70  68     2.826767541464    63.69040317   281.96637149
 Q    129 128  70     1.570747819550    27.58756270    24.44325612
 Q     57  56  14     5.064113465791   167.42392473   258.56251922
 Q    131  57  56     2.862794763253    63.27801659    89.83740421
 Q    131  57  56     1.600587995533    37.53497002   102.72312243
 Q     45  44  31     9.756076064288    90.37003167   222.83333458
 Q    134  45  44     2.851483400359   117.13814912   197.43003109
 Q    135 134  45     1.572111316178    25.58874821   330.72334464
 Q     73  71  31     5.008344705762   122.30115092   132.88991329
 Q    137  73  71     2.974143181028    74.88021924   256.67726025
 Q    137  73  71     1.611594078411    99.55024807   256.69876403
 Q     82  80  64     9.684270283192    99.36651353   295.48360708
 Q    140  82  80     2.962955594476    53.73465925   244.75451265
 Q    140  82  80     1.629553261114    73.42024927   261.78926363
 Q    124 122  99     4.392505701614   111.02050680   114.13343433
 Q    143 124 122     2.822279251414   155.03795916   175.67023701
 Q    144 143 124     1.541025026635    23.74516780   219.96823129
 Q    126 125 114     4.290052922958   133.36154837    97.34666277
 Q    146 126 125     2.705808045387    74.16099341   264.24101576
 Q    147 146 126     1.546345702318    29.15765767   295.75695268
 Q    105 104  22     7.114762428069   110.63004322   136.94804552
 Q    149 105 104     2.974083145235   133.03709241   198.77487610
 Q    149 105 104     1.612037189246   121.43057756   173.86423933
 Q     87  86  16     6.890144655347   129.33583330   140.79470181
 Q    152  87  86     2.804572599049   126.45611723    79.76376446
 Q    153 152  87     1.557620450147    26.86166318   246.79195022
 Q    131  57  56    10.515387821831   115.09367701    12.25230615
 Q    155 131  57     2.939116516796   113.01078085    18.92237635
 Q    156 155 131     1.615356646099    24.64417150   249.76196764
 Q    112 110  33     3.956077458898   115.32628962   202.53099101
 Q    158 112 110     2.873626695501   116.99487059   295.19479734
 Q    159 158 112     1.550727273749    25.57516201   204.96377287
 Q    145 144 143     8.587615022148   105.79482535   146.52750123
 Q    161 145 144     3.033113465647    43.40580646   117.11326076
 Q    162 161 145     1.602037551296    22.13702382   192.44582484
 Q    101  68  28     3.678224617018   103.27890536   104.95625587
 Q    164 101  68     2.784189378304   141.44501746   225.18829886
 Q    164 101  68     1.563569954941   167.39943989   247.57485752
 Q    114 113  49     8.230294272998   105.21194052    22.43598999
 Q    167 114 113     2.729395245655    89.78686468   299.65724965
 Q    167 114 113     1.517204142344   106.91017230   277.57147913
 Q     60  59  36     4.102098820431   134.10024993   268.06355931
 Q    170  60  59     2.732860232571    97.54870807   210.73036690
 Q    170  60  59     1.538241716067    75.02784342   194.35848986
 Q    120 119  52     6.267683472575   119.53630474   339.95860645
 Q    173 120 119     2.905081339056    80.82961329   174.95688496
 Q    174 173 120     1.567219962721    24.89239245    76.17378333
 Q    150 149 105     5.107507103397   106.53640113   275.68780906
 Q    176 150 149     2.794559311414    79.46033249   105.10967033
 Q    176 150 149     1.532543428170   105.63664608   110.32587525
 Q    119  52  50     7.034757767461   106.17650970   237.30480187
 Q    179 119  52     3.086449841453    85.97474200   332.05067318
 Q    179 119  52     1.665212258164   106.05472314   321.31512871
 Q    150 149 105     6.741953869585    81.52201068   197.62839888
 Q    182 150 149     3.110996622771   117.92068414   323.33240751
 Q    182 150 149     1.661562591121   109.17231701   345.52061965
 Q    131  57  56     5.139395027243   154.11948284   283.94573162
 Q    185 131  57     2.778154510564    63.90940919   198.29370035
 Q    185 131  57     1.512253264876    37.18118604   209.77158386
 Q     47  17  15     7.070000641834   114.69353789   219.30933518
 Q    188  47  17     3.053062970325   129.15261039   260.91254621
 Q    189 188  47     1.633820976657    22.25212084     3.97776987
 Q     44  31  29     7.138814091608   135.17513738   140.01656141
 Q    191  44  31     2.863730164279   113.84905020   266.16616505
 Q    191  44  31     1.555555704553   124.12669082   241.75593155
 Q    155 131  57     4.630600280657    73.19664933   183.35393628
 Q    194 155 131     2.949062794012    57.96355898    12.89096617
 Q    195 194 155     1.584893379185    24.01981874   318.12793151
 Q     75  74  25     7.375211573454   145.79698852   166.47720328
 Q    197  75  74     3.070790431233    99.62887213   235.81113489
 Q    198 197  75     1.618558983230    21.85302368    89.82955994
 Q    118 116 117     3.484739023312   132.73117285   211.17154927
 Q    200 118 116     2.904896946033   147.58132731   156.73349476
 Q    201 200 118     1.590628634904    24.76579318   161.75789091
 Q     43  41  23     8.057261286049   109.37594293   147.80240611
 Q    203  43  41     3.089341021660    84.28839328   178.66310350
 Q    203  43  41     1.617896950760   103.12146400   187.02405229
 Q     35  24  23     6.015090602889   108.69628808   135.90662440
 Q    206  35  24     3.019957375375    17.58124658    75.87169697
 Q    207 206  35     1.631414919961    22.25194993   217.49149964
 Q    208 207 206     9.900217322517   110.90719232   184.28660408
 Q    209 208 207     3.005555801005    20.57756317   352.41219364
 Q    210 209 208     1.617786585676    25.12170691    66.83024452
 Q     46  44  45     5.204814889816   110.53843835   202.44778745
 Q    212  46  44     2.867219631808    94.10295307    91.19959381
 Q    212  46  44     1.578911137342    69.51906801    99.42948963
 Q    213 212  46     6.282451303328   138.22163837   309.98530810
 Q    215 213 212     2.754660727497    89.86521909   152.55190333
 Q    216 215 213     1.528927420827    26.75755111   105.31492906
 Q    117 116 102     8.803974262394    91.95185310   225.11215604
 Q    218 117 116     2.921201224220     0.62168226   350.54268280
 Q    218 117 116     1.623075644610    25.39235175   173.22331308
 Q     44  31  29     3.616690957240    98.88430814   238.24467696
 Q    221  44  31     2.999073367887   132.26169486   291.98823663
 Q    221  44  31     1.601368688605   152.39462904   310.70678843
 Q     82  80  64     4.865778758168   130.57118651   254.21079198
 Q    224  82  80     2.833833209616   169.88127362   315.33360265
 Q    225 224  82     1.587932271387    26.89629647    74.58311877
 Q    172 170  60     3.907942679405   130.80732422   287.29554758
 Q    227 172 170     3.117819054843   127.28319991   155.00222342
 Q    227 172 170     1.618007308316   147.35905210   161.51569160
 Q    119  52  50     4.813017831702   120.90832333     3.65896178
 Q    230 119  52     2.803808514414    67.73008007   317.36039242
 Q    231 230 119     1.526239040576    25.52074969   314.06559125
 Q    210 209 208     4.133665232512   119.85687557   264.92266955
 Q    233 210 209     2.934921728387    81.54012440   156.75076646
 Q    233 210 209     1.587482432207    76.33559743   180.37742066
 Q    156 155 131     4.252975502938   101.45225908    67.70092406
 Q    236 156 155     3.041050257907    88.82449854   184.05926009
 Q    236 156 155     1.638949355109    76.43554867   206.15191193
 Q     37  35  24     5.323865306668   112.50472902    56.35520210
 Q    239  37  35     2.872570203639   102.79194485    36.36361392
 Q    239  37  35     1.561169999643   119.78071666    18.48885045
 Q    229 227 172     7.765969740817   128.67033560   128.87753562
 Q    242 229 227     2.802789410877    36.70453162   113.73887578
 Q    243 242 229     1.539981874679    25.35971687   105.74632940
 Q    175 174 173     6.453380162217   108.27059072   199.68973957
 Q    245 175 174     2.833392121560    17.63072755    79.04356113
 Q    246 245 175     1.549229709639    26.62081031   153.85814650
 Q    140  82  80     6.566927468051    77.69271257    55.43827037
 Q    248 140  82     2.963497901671   165.94889152   348.74862368
 Q    249 248 140     1.578119334594    24.50078035   151.47405547
 Q    115 114 113     5.817686948885   130.20203568   123.66936627
 Q    251 115 114     3.135180382454    26.94278475    18.23383517
 Q    252 251 115     1.649699527411    22.83759630   194.11037892
 Q     96  95  14    10.510513378613   160.86600455   249.07569432
 Q    254  96  95     3.102260434103    56.65995124   138.29068030
 Q    255 254  96     1.643627259301    20.29636978   337.10039680
 Q    207 206  35     8.277302472091    81.81313568    86.30320521
 Q    257 207 206     2.843017447519    45.18383769   166.82210210
 Q    258 257 207     1.555096499907    24.56464744   109.08417024
 Q    147 146 126     4.878788346097   145.47465938   318.51003042
 Q    260 147 146     2.881383122020    80.40579706   159.05797696
 Q    260 147 146     1.549690652735    76.59592961   182.69691578
 Q     94  92  58     4.352363801758   125.36636434   194.05014178
 Q    263  94  92     2.920528791338   102.10432663   201.60289728
 Q    263  94  92     1.592087258443    78.62521085   196.19498168
 Q     91  89  76     4.410031331036   139.32181387   315.35693103
 Q    266  91  89     2.852735478842    70.75483857   143.11041657
 Q    266  91  89     1.545999259902    52.03905342   159.81860268
 Q     65  40  38     4.074934907236    87.72573554   203.73298039
 Q    269  65  40     3.055050755928   116.17181361   357.70063826
 Q    269  65  40     1.631524363152   134.17714094    12.14987804
 Q    252 251 115     3.739032204356    79.57125743    86.41076929
 Q    272 252 251     2.841698254686   112.01476266   169.56138113
 Q    273 272 252     1.568017269342    25.04935001   210.10203601
 Q    138 137  73     7.446791867877   145.88601308   258.23143442
 Q    275 138 137     2.721599297316   115.07996951   132.75459686
 Q    276 275 138     1.510481161695    27.58671530    43.78141383
 Q     70  68  28     4.624774143655   146.32363907   206.51692821
 Q    278  70  68     2.864602929659    63.47463370   207.72038286
 Q    278  70  68     1.576308006210    44.72175389   185.87978825
 Q    215 213 212     4.426721283240   158.59282020    80.07103504
 Q    281 215 213     2.719696057845   128.44314016   137.26943298
 Q    282 281 215     1.506338146905    27.09629051   172.35657306
 Q     96  95  14     5.433808837784   117.97820914   216.45438955
 Q    284  96  95     3.008702763106   125.35378397   145.31616373
 Q    285 284  96     1.642323138022    23.85376132   292.38823948
 Q    233 210 209     5.271929505260   106.22013454   356.63841920
 Q    287 233 210     2.782713971122    55.74756728    18.66809640
 Q    287 233 210     1.570293057577    28.34846768    29.88259240
 Q    217 216 215     4.012543212642    86.74649248   253.89887548
 Q    290 217 216     2.858487976006   152.53610217   154.83527833
 Q    291 290 217     1.565966232140    26.17978208   253.33058844
 Q    190 189 188     3.323071451288    98.56007590   241.09777802
 Q    293 190 189     2.856613434538   170.03099196   241.69014755
 Q    294 293 190     1.571202449898    25.55507822   215.18327580
 Q     49  47  17     4.562426665282   141.25623748   273.57509242
 Q    296  49  47     2.971320187460    73.09936785   148.63346531
 Q    296  49  47     1.610374894930    57.50847043   170.04265517
 Q    182 150 149     5.188081261749    71.45268307   233.12631865
 Q    299 182 150     2.913673367862    77.98192005   331.45388661
 Q    300 299 182     1.583879119444    23.22289931   327.74645119
 Q    241 239  37     7.281848233683    96.55482704   159.65731735
 Q    302 241 239     2.938326652192    11.43421614   346.96837802
 Q    303 302 241     1.547499950222    24.49562287   238.64388783
 Q    151 149 105     4.103230373890    97.44168685   302.96237752
 Q    305 151 149     2.823544280277   164.04273002   176.15749649
 Q    305 151 149     1.534988141790   170.58980851   336.90691843
 Q    186 185 131     4.714895106745   113.71281063   177.21497318
 Q    308 186 185     2.848288108975    77.69257804   218.22543206
 Q    309 308 186     1.558995428008    24.28784070   347.60951894
 Q    270 269  65     4.086966941620   113.28594935   205.23559221
 Q    311 270 269     2.943487313766   110.98646344    20.47806887
 Q    312 311 270     1.617013819171    24.78180611   147.74034341
 Q     56  14  13     3.652259379635   124.19679383   221.37629900
 Q    314  56  14     2.860673388554   154.76015741    49.55123860
 Q    314  56  14     1.575061509622   146.75966236   356.49679416
 Q    179 119  52     4.456068789231    65.46730145   100.41144734
 Q    317 179 119     3.141836642698    77.12765450    45.06171228
 Q    318 317 179     1.677284978074    20.72390248    19.28478942
 Q     38  26   2     3.331175010379   147.38971405   253.05478213
 Q    320  38  26     2.815628525200   139.68861534   348.93462108
 Q    321 320  38     1.563113104689    25.94856481   166.81369887
 Q    142 140  82     4.141605467439    79.29666535    77.47563974
 Q    323 142 140     2.623930839874   147.04841453   118.05748984
 Q    323 142 140     1.499566451716   163.35791420   184.52284644
 Q    184 182 150     4.356505298740   111.10547325   117.12845073
 Q    326 184 182     2.971440369481   119.91247102   108.13776648
 Q    326 184 182     1.617013819171   136.30946229    85.35116994
 Q    312 311 270     4.279009331955   175.32825654   112.16739648
 Q    329 312 313     2.925903927304    75.85790006   211.25956218
 Q    329 312 313     1.585681799350    54.59461119   201.23975570
 Q    255 254  96     3.801920467182   153.30634676   232.96561059
 Q    332 255 254     2.943183995926    96.26418502   216.02655345
 Q    333 332 255     1.564825605408    24.23822508   359.66007142
 Q    122  99  98     4.944406226582   122.90982423   294.17657868
 Q    335 122  99     2.899729180844    83.11633551   128.57511456
 Q    336 335 122     1.575401561048    24.05950915   113.91403831
 Q     41  23   6     3.576328551317   134.20484338   322.83623050
 Q    338  41  23     3.024152296032   114.93435181    89.07526012
 Q    338  41  23     1.627908852951   137.78221810    95.02646716
 Q    316 314  56     4.444031627759    96.42089656   244.22688051
 Q    341 316 314     3.005436983199   162.53936663   225.54954823
 Q    341 316 314     1.604710214160   166.67146281   322.31615313
 Q    111 110  33     4.358513122129   167.55814528    53.26482709
 Q    344 111 112     2.840692744193    82.05882785   223.23803712
 Q    345 344 111     1.525419897462    26.23882070   333.36452925
 Q    258 257 207     4.171203928947   158.03246539   246.65619221
 Q    347 258 257     2.973602815253    73.67163022   145.30347178
 Q    348 347 258     1.594664631726    24.15514267   311.61832349
 Q    277 276 275     3.367638309896   107.49003672   153.26979239
 Q    350 277 276     3.035820184703   143.52191171   109.75389651
 Q    351 350 277     1.660057454851    24.04323609   181.45387365
 Q    221  44  31     5.289984458580   119.57750218   112.15704606
 Q    353 221  44     3.008643416929    93.32119770   121.97269334
 Q    353 221  44     1.630320083974   114.58312394   133.29311798
 Q    229 227 172     3.522654295595   103.00227258   180.06186563
 Q    356 229 227     2.884851236907   154.15026707    94.98406536
 Q    356 229 227     1.569041782531   176.96473254    33.10581079
 Q    250 249 248     3.520879799036   103.29833649   256.21060345
 Q    359 250 249     2.814486822703   158.45792871   189.07113998
 Q    360 359 250     1.544612713202    26.88374511   225.01820545
 Q     54  53  51     4.659238488357   111.96007927   319.64143818
 Q    362  54  53     2.844084917361   107.03692207    38.21903803
 Q    363 362  54     1.558537236836    24.42158237    75.61302249
 Q    253 252 251     4.595726930011   103.58279314   197.04904078
 Q    365 253 252     3.071255561564   141.66650596   187.77177753
 Q    366 365 253     1.643735889370    23.20624183   170.61699846
 Q    140  82  80     3.965409172259    57.31628532   100.97194870
 Q    368 140  82     2.797879783388    83.45739341   194.72521434
 Q    369 368 140     1.533009388481    26.23126022    47.31467339
 Q    290 217 216     5.171120844395    82.32402486   201.58981701
 Q    371 290 217     2.855237988626    61.39968496   358.93536151
 Q    371 290 217     1.557047184348    87.58517258   356.06857857
 Q    253 252 251     3.402661677726   104.59138564   105.85162805
 Q    374 253 252     2.898004544618   139.32649092   256.34763788
 Q    375 374 253     1.562084703105    25.37155948   193.31560464
 Q     82  80  64     3.869326741267   141.13591324   345.83973032
 Q    377  82  80     2.841069852331    87.94660955   159.27653758
 Q    378 377  82     1.532659931529    27.08813232    15.88044502
 Q    236 156 155     4.594561221776   114.16254501     5.15261870
 Q    380 236 156     2.871575503283    71.81224713   334.96814175
 Q    380 236 156     1.576081443793    57.28317388   311.21223180
 Q    222 221  44     4.258345953397   133.32704865   337.52104034
 Q    383 222 221     2.756993209480    65.85659643     6.44754868
 Q    384 383 222     1.539981874679    27.59245009    67.07101714
 Q    267 266  91     5.194066201647   120.14148650    75.93789289
 Q    386 267 266     2.847034074613    68.45347158    26.49284462
 Q    386 267 266     1.565053797259    92.53544878    33.11708937
 Q     51  50  21     4.355070572441    89.14315912   188.12006061
 Q    389  51  50     2.833644180285   160.81351196   251.46759459
 Q    389  51  50     1.580832435739   160.93982585   162.07829946
 Q    325 323 142     3.909632837685   107.28129512   125.41550545
 Q    392 325 323     2.891095711695   134.81771038   159.93634972
 Q    393 392 325     1.550266638874    23.98561863   187.86839568
 Q    298 296  49     3.546900675182   117.01415927   109.95537342
 Q    395 298 296     2.836855965899   147.78151353   140.99818826
 Q    395 298 296     1.554177683578   171.77945276   157.58725141
 Q    335 122  99     4.164435062773   112.26849791   349.99245232
 Q    398 335 122     2.963317143633    71.29550973    10.39253279
 Q    398 335 122     1.575854848803    60.37550164   346.92112629
 Q     96  95  14     4.117912273656   123.63276595   155.21459824
 Q    401  96  95     2.696024001847    84.63463255    15.68946586
 Q    402 401  96     1.508351889675    28.97652349   121.28250771
 Q    145 144 143     3.638348572371   134.39931324   191.75580853
 Q    404 145 144     2.986365246319   152.54293672    51.39648353
 Q    405 404 145     1.637096264228    24.68932000   165.25833166
 Q    184 182 150     3.940566118728   107.61668971   357.17556365
 Q    407 184 182     3.047677755939   143.70126910   114.08517690
 Q    408 407 184     1.648941716780    22.46225459   145.75223459
 Q    391 389  51     3.581915944492   100.95753812    11.82037749
 Q    410 391 389     3.002286597948   103.75843208   104.18699186
 Q    411 410 391     1.628786077238    24.20236389   197.80296907
 Q    333 332 255     6.103873917738   119.06755633     2.17327518
 Q    413 333 332     2.752780346399    96.27888682   130.69551717
 Q    414 413 333     1.521904290352    26.51210972   291.98033483
 Q    160 159 158     6.191614934589   132.70101847   183.42994008
 Q    416 160 159     2.834463216340    54.63806722   109.03522248
 Q    416 160 159     1.545075033689    79.99533770   100.07536799
 Q    336 335 122     4.019079208821   159.38259596   270.79124818
 Q    419 336 335     2.867966822482    81.45504097   139.02663957
 Q    420 419 336     1.595560133485    27.77263543   311.31462669
 Q    180 179 119     7.527327396036   134.34965184   273.03146847
 Q    422 180 179     3.127882095012    94.69011667   180.26903245
 Q    422 180 179     1.657043080851    99.67164410   158.38934473
 Q    405 404 145     6.265546514545    99.61537576   309.20768540
 Q    425 405 404     2.734166633636    81.94256987   332.61450077
 Q    425 405 404     1.521904290352    97.76552893   356.36121064
 Q    399 398 335     4.054244361561   101.51517718   300.50335141
 Q    428 399 398     2.928100002615   126.13294504   210.55582825
 Q    428 399 398     1.593320435394   122.18047923   182.43252472
 Q    237 236 156     3.602494124723    98.09134337    97.56627318
 Q    431 237 236     2.952632832864   147.62041840    98.37272964
 Q    432 431 237     1.583428128797    26.46653810    96.69112715
 Q    368 140  82     7.598438159472    89.25708775    89.43576779
 Q    434 368 140     2.973122407670    43.52270521    68.30306221
 Q    435 434 368     1.615135561222    23.66686140    52.39259212
 Q     89  76  74     4.021788306516   130.24371196   356.71738570
 Q    437  89  76     2.980140652699   122.72844660    27.19915131
 Q    437  89  76     1.606378370348   144.93098614    38.27286975
 Q    286 285 284     4.226147630754    83.61039249    77.92669064
 Q    440 286 285     2.998001525886   156.10650145   146.78100913
 Q    441 440 286     1.609376694204    24.46530249    51.20337097
 Q    160 159 158     3.568131225619   111.43338314   116.56631967
 Q    443 160 159     2.863917207822   132.49877925   229.79372678
 Q    444 443 160     1.568927980770    25.03861002   164.92182063
 Q    241 239  37     3.912554631007   114.35224599   258.50432426
 Q    446 241 239     2.724484432061   145.01392722   141.08839576
 Q    447 446 241     1.533708063514    28.65547584   200.77435733
 Q    285 284  96     5.862568870117   134.35488645   303.65636896
 Q    449 285 284     2.922056824086    72.65792925    90.29061626
 Q    450 449 285     1.589281024975    23.27637253   199.59106489
 Q    405 404 145     4.350517310732   163.46819799   178.01424935
 Q    452 405 404     2.759970734533    74.82968742   131.93773347
 Q    453 452 405     1.535918437719    27.47285847    63.06125909
 Q    349 348 347     3.691356416140   101.69393986   237.27590706
 Q    455 349 348     2.942152481366   149.43927136   312.47185952
 Q    456 455 349     1.603597145972    23.76003703   180.17643050
 Q    436 435 434     3.741944056351   106.63161527   215.01420912
 Q    458 436 435     3.121253281601   149.05927997   332.07043802
 Q    459 458 436     1.636223495266    24.17511263   168.67113422
 Q    449 285 284     3.556352122471    63.56893255   255.04131641
 Q    461 449 285     3.117876322952    76.50673718   132.01481857
 Q    462 461 449     1.632399644525    21.22045167    74.93690616
 Q    212  46  44     4.185391447673   153.54902443   268.12122228
 Q    464 212  46     2.910239600337    70.06954743    52.62280237
 Q    465 464 212     1.587707367728    24.29642179   291.68249890
 Q    121 120 119     3.420038866220   109.22317305   210.93723568
 Q    467 121 120     3.012794826114   153.82562932     9.11895657
 Q    467 121 120     1.635896086859   167.42013953    72.93501916
 Q    442 441 440     3.511332872267    77.47798577    88.73303748
 Q    470 442 441     2.916184812477   145.33085100    41.46997251
 Q    470 442 441     1.568700352480   169.05427573    57.19005493
 Q    104  22  20     4.232438146431   167.18636703   270.04552089
 Q    473 104 105     2.709962156029   129.90130110     9.72813105
 Q    473 104 105     1.551072660131   128.02005551    48.47051340
 Q    355 353 221     3.372565594542   115.09839728   220.20127798
 Q    476 355 353     3.020075621910   155.99420200   316.28584893
 Q    476 355 353     1.632618391547   171.56752710   237.44662134
 Q    347 258 257     4.321568582267   143.55277111   351.51199948
 Q    479 347 258     2.913183077443    76.65362008   302.68759211
 Q    479 347 258     1.545075033689    55.61005106   319.24640243
 Q    110  33  32     4.408938020158    77.75217288   278.47742545
 Q    482 110  33     2.925476721222   160.50928191   318.32507450
 Q    483 482 110     1.604821478519    25.72442579    74.20629104
 Q    484 483 482     4.104579126084    90.06212338   223.05849062
 Q    485 484 483     3.113520944571   127.45235992     7.78864385
 Q    485 484 483     1.625054603660   148.38322394     5.81591529
 Q    259 258 257     3.805863395291    85.61213068   202.02429273
 Q    488 259 258     2.917837510151   155.54028627   337.52083471
 Q    488 259 258     1.612480178315   173.14044358   245.15204224
 Q    423 422 180     3.779735716134   163.17273923   353.92278752
 Q    491 423 422     2.726777245680    67.15937567    77.24286875
 Q    491 423 422     1.534057281703    61.83521968   109.44706517
 Q    198 197  75     4.622148054613   146.92591032    36.46762275
 Q    494 198 197     2.975043572546    87.38777384   261.73004087
 Q    495 494 198     1.615246107443    23.54780032    12.67475123
 Q    487 485 484     3.991081910146   114.55336685   141.35453302
 Q    497 487 485     2.975343642502   171.17190971    53.82424324
 Q    498 497 487     1.593768626805    23.46340985    85.67117519
 Q    107  19  17     3.200116045167   100.25538565    49.39305821
 Q    500 107  19     2.886398157087   152.28892049   296.48322692
 Q    501 500 107     1.585681799350    24.58239758   189.55335425
 Q    203  43  41     6.016663660595    75.86264366    84.06611020
 Q    503 203  43     2.771462323397    88.75691973   132.65420346
 Q    503 203  43     1.578119334594   117.50652048   127.93351890
 Q    380 236 156     5.649333037736   165.06070905    16.94542391
 Q    506 380 382     2.945730895090    99.86128943   304.54177562
 Q    506 380 382     1.596119566949   117.64528255   322.52012639
 Q     45  44  31     4.667661804194   150.12355372   294.69852271
 Q    509  45  44     2.866285369557    92.60841070    39.59480183
 Q    510 509  45     1.575061509622    27.20089597   211.19912325
 Q    501 500 107     3.965544253049   146.92311158   321.27362336
 Q    512 501 500     2.881197212341    98.13239265    62.28535407
 Q    512 501 500     1.586132149202    72.29682818    49.43874621
 Q    391 389  51     3.734779692023    90.63767051   269.88872624
 Q    515 391 389     2.813471587095   158.03139229    81.65035049
 Q    516 515 391     1.541372587071    25.68306805   194.80248779
 Q    337 336 335     4.192850486879   121.74848797   226.15335421
 Q    518 337 336     2.827335970813   135.39607638    52.77296542
 Q    519 518 337     1.562541854038    25.98043093   143.88578759
 Q    220 218 117     3.746665032130    87.47571427   205.08350067
 Q    521 220 218     2.917837510151   137.34676743   157.03705550
 Q    522 521 220     1.572224887521    25.10218368   202.92481673
 Q    134  45  44     4.280719826021    43.82313844   277.88435963
 Q    524 134  45     2.933522132621   161.22148122   196.33563305
 Q    524 134  45     1.586244716688   152.74088325   252.08910335
 Q    511 510 509     3.744996680369   115.51122222   225.78698277
 Q    527 511 510     3.105769356642   147.20786489   114.13219062
 Q    528 527 511     1.638404545948    21.33229457   184.37396513
 Q    403 402 401     3.730426605324   114.39147501    96.12420011
 Q    530 403 402     2.810169538322   128.26747025   242.93212092
 Q    530 403 402     1.555900019096   155.23860243   253.00906975
 Q    245 175 174     5.747408726793   150.16574612   197.45226493
 Q    533 245 175     2.717660086542    70.01204493   271.34611446
 Q    533 245 175     1.494437674917    45.70772642   285.91656340
 Q    439 437  89     4.376093283376   102.26569801    72.76950764
 Q    536 439 437     2.911159756636   152.20425554    58.71181272
 Q    536 439 437     1.573927474260   169.09333406   114.36560672
 Q    185 131  57     4.310150069437   135.25748802    45.30625685
 Q    539 185 131     2.964762899360    66.93177091   273.12244465
 Q    539 185 131     1.588269567161    48.70850306   255.43796840
 Q    154 153 152     3.976380752147   104.45354222   193.77991974
 Q    542 154 153     2.855488118980   123.82190951   141.64799367
 Q    542 154 153     1.580493552795   149.75345961   136.36204062
 Q    291 290 217     4.306461557218   105.79155765    85.29523990
 Q    545 291 290     3.087259644832    88.55784450   244.98996336
 Q    546 545 291     1.663495765238    24.58052890   345.25047400
 Q    321 320  38     3.886455074168   119.91906983   352.54749370
 Q    548 321 320     2.784061113066    86.91431298   230.07236654
 Q    548 321 320     1.534871815153    65.45157747   214.08581992
 Q    273 272 252     3.823602952956    83.25428539   288.27047056
 Q    551 273 272     2.835093083065   160.34968639    76.25338545
 Q    551 273 272     1.546114749333   144.51611191   123.48329052
 Q    200 118 116     3.538080095834    97.82403686   293.83841531
 Q    554 200 118     2.857050937556   135.41428387   354.42363522
 Q    555 554 200     1.579815568828    25.78430680   193.01195561
 Q    353 221  44     3.922672734314   120.81724434   225.07840005
 Q    557 353 221     3.148138546722   100.70582325    38.19242008
 Q    558 557 353     1.661347655140    24.03568327   158.79552671
 Q    316 314  56     3.808161551383   119.15989081   323.98008426
 Q    560 316 314     3.064970346339   146.27746955   240.07511565
 Q    560 316 314     1.653699328997   168.86554491   252.83620540
 Q    469 467 468     3.429579614678    92.82749444   251.67114711
 Q    563 469 467     2.926880164201   145.02243813   262.86845318
 Q    564 563 469     1.620543457901    25.79162681   164.34774870
 Q     80  64  62     3.650009818860    90.12667202    69.19667015
 Q    566  80  64     2.751612566981   143.57538751    42.47610681
 Q    566  80  64     1.518498133319   170.34872841    11.59302308
 Q    420 419 336     4.846143627653   110.59894356   137.01495254
 Q    569 420 419     3.019957375375    67.93567093   160.39370651
 Q    569 420 419     1.623515621751    58.01291097   185.79427385
 Q    286 285 284     4.583666982289   111.73124184   254.89610889
 Q    572 286 285     2.889118724910   106.99973198   263.16520369
 Q    572 286 285     1.517086452072   130.82002821   269.20149232
 Q    133 131  57     4.566612253093    92.19237289    70.26687231
 Q    575 133 131     2.813154250830   113.71094163   246.34796929
 Q    576 575 133     1.538938015634    27.53479459   123.36647517
 Q    132 131  57     4.514112350299   139.53270925   261.18488007
 Q    578 132 131     2.941970411842    82.66953735   288.95600185
 Q    579 578 132     1.552453437254    21.84846701   287.24201417
 Q    329 312 313     4.295709553018    68.95148010   105.41695970
 Q    581 329 312     2.842075229406   110.62374981    52.24544351
 Q    582 581 329     1.567106028661    26.07077542   185.55726478
 Q     84  83  85     4.641384359794    88.54172205   105.40931685
 Q    584  84  83     2.913428232966   148.85971696   208.73324766
 Q    585 584  84     1.572679090878    22.40554275   103.33568227
 Q    226 225 224     4.255745487770   102.94114213   216.13603011
 Q    587 226 225     3.037407787732   158.49145597   108.71948635
 Q    588 587 226     1.596566972583    22.58885386   254.39526228
 Q    188  47  17     4.365471880383    54.92784969    68.02419045
 Q    590 188  47     3.056628370676    78.36785972    27.24309541
 Q    590 188  47     1.639602887144    84.57775766    48.69198317
 Q    266  91  89     4.020145301161   122.05791235   318.28274249
 Q    593 266  91     3.084887477474    70.46943793   176.07250051
 Q    594 593 266     1.638404545948    21.55109618   311.30850821
 Q    410 391 389     5.415475064370   101.45099787   202.23449487
 Q    596 410 391     2.940088366543    91.63481822   169.69008880
 Q    597 596 410     1.597461407932    23.61127598   144.13706373
 Q    598 597 596     3.981092823219    79.32783526    68.91693966
 Q    599 598 597     2.658005779047   120.21013376   268.58157030
 Q    599 598 597     1.524717424527   130.07481942   232.58571031
 Q    102 101  68     4.058910029894   175.43764785   306.49431090
 Q    602 102 101     2.902683316102    69.02296962   191.00573265
 Q    602 102 101     1.555211313779    54.79372781   167.49757732
 Q    523 522 521     3.729900063857   106.26008202   218.71685091
 Q    605 523 522     3.049317741013   137.52426753   235.36409337
 Q    606 605 523     1.650889669871    23.69985219   183.10507839
 Q     44  31  29     3.601453134841   104.84222621   140.63162281
 Q    608  44  31     2.973842989941   163.65926203    19.93776839
 Q    609 608  44     1.552913423467    22.84095217   119.34418066
 Q    376 375 374     3.652650466171    78.01083649   235.11136132
 Q    611 376 375     2.869087243639   141.60143166   331.82718644
 Q    612 611 376     1.547038354403    23.41228624   153.63963861
 Q    545 291 290     3.891321925908   152.43267588    34.98028781
 Q    614 545 291     3.002108175393    71.24145395    25.49749398
 Q    614 545 291     1.602260443478    59.07394650    45.47296529
 Q    183 182 150     4.025515883370   110.50449742   283.84499541
 Q    617 183 182     3.030050784757    74.53295859   181.67528783
 Q    617 183 182     1.641453148218    60.70800699   202.11762817
 Q    148 147 146     3.919075141934   122.48320065   209.63512471
 Q    620 148 147     2.827146507062   134.60409554   251.64560818
 Q    621 620 148     1.542993500627    25.01209548   201.16374612
 Q    412 411 410     4.518619307990   116.53724759   182.20481809
 Q    623 412 411     2.740819593128   133.73584346   231.58770476
 Q    624 623 412     1.546576620814    27.75918677   127.51061857
 Q    357 356 229     3.943238595209   158.44349204   268.46690144
 Q    626 357 356     2.853549035248    93.92893668    82.04081609
 Q    627 626 357     1.580154597173    26.25485360    47.48512287
 Q    492 491 423     3.890541802987   115.00890930   290.18588224
 Q    629 492 491     3.124683733928    70.07903809   154.62187930
 Q    630 629 492     1.646774621985    21.36565186    52.00610554

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
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
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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
Atom 136Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
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Atom 148Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
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Atom 152Q    basis set group =>   4
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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
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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
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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 185Q    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
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
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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 244Q    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 254Q    basis set group =>   4
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 295Q    basis set group =>   4
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Atom 297Q    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 323Q    basis set group =>   4
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Atom 325Q    basis set group =>   4
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Atom 327Q    basis set group =>   4
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Atom 333Q    basis set group =>   4
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Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
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Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
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Atom 383Q    basis set group =>   4
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Atom 396Q    basis set group =>   4
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Atom 411Q    basis set group =>   4
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Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
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Atom 422Q    basis set group =>   4
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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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
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

-------------------------------------
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 final095.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    631
Number of basis functions                   ...   2932
Number of shells                            ...   1172
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            ...   2605
   # of shells in Aux-J                     ...    915
   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 (  0.5 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 950
Organizing shell pair data                  ... done (  2.9 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    268244
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    317954
          la=0 lb=0:  70964 shell pairs
          la=1 lb=0:  77432 shell pairs
          la=1 lb=1:  21154 shell pairs
          la=2 lb=0:  39963 shell pairs
          la=2 lb=1:  22644 shell pairs
          la=2 lb=2:   5884 shell pairs
          la=3 lb=0:  15535 shell pairs
          la=3 lb=1:   9073 shell pairs
          la=3 lb=2:   4626 shell pairs
          la=3 lb=3:    969 shell pairs

Calculating one electron integrals          ... done (  1.6 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5750.528686446120 Eh

SHARK setup successfully completed in   9.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 378.9 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       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final095.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5750.5286864461 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                        ... 1.918e-06
Time for diagonalization                   ...    1.875 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.485 sec
Total time needed                          ...    3.416 sec

Time for model grid setup =    2.170 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 (   2.7 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.962816868
     EX              =   -312.278330843
     EC              =    -12.280236416
     EX+EC           =   -324.558567259
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.3 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ... 4.388
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... off
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   464198
Total number of batches                      ...     7437
Average number of points per batch           ...       62
Average number of grid points per atom       ...      736
Time for grid setup =    7.388 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                  ...    59020
Total number of batches                      ...     1151
Average number of points per batch           ...       51
Average number of grid points per atom       ...       94
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                  ...   128560
Total number of batches                      ...     2200
Average number of points per batch           ...       58
Average number of grid points per atom       ...      204
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                  ...   274704
Total number of batches                      ...     4480
Average number of points per batch           ...       61
Average number of grid points per atom       ...      435
UseSFitting                                  ... on

Time for X-Grid setup             =   14.150 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.214 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2844.0744814073   0.000000000000 2.33413918  0.00197995  0.4029027 0.7000
  1  -2845.7237589969  -1.649277589607 1.75707634  0.00149218  0.1575835 0.7000
                               ***Turning on DIIS***
  2  -2846.2468942141  -0.523135217154 0.90398761  0.00100629  0.0352094 0.0000
  3  -2847.1951579291  -0.948263715050 1.67893154  0.00135875  0.0920261 0.0000
  4  -2847.3723695659  -0.177211636805 0.44865265  0.00035565  0.0169898 0.0000
  5  -2847.3781334254  -0.005763859454 0.11053405  0.00009452  0.0051144 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  -2847.37850668  -0.0003732541  0.000165  0.000165  0.042767  0.000031
               *** Restarting incremental Fock matrix formation ***
  7  -2847.37861447  -0.0001077918  0.000088  0.000243  0.048894  0.000054
  8  -2847.37861691  -0.0000024340  0.000096  0.000094  0.014836  0.000013
  9  -2847.37862342  -0.0000065154  0.000017  0.000045  0.005803  0.000012
 10  -2847.37862359  -0.0000001659  0.000019  0.000017  0.002051  0.000002
 11  -2847.37862383  -0.0000002429  0.000003  0.000010  0.011160  0.000007
 12  -2847.37862373   0.0000000949  0.000003  0.000003  0.002554  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.473605303 Eh
New exchange energy                            =    -63.473461896 Eh
Exchange energy change after final integration =      0.000143407 Eh
Total energy after final integration           =  -2847.378480282 Eh
Final COS-X integration done in                =    95.332 sec

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

Total Energy       :        -2847.37848028 Eh          -77481.10751 eV

Components:
Nuclear Repulsion  :         5750.52868645 Eh          156479.84084 eV
Electronic Energy  :        -8597.90716673 Eh         -233960.94835 eV
One Electron Energy:       -15492.32865111 Eh         -421567.69468 eV
Two Electron Energy:         6894.42148438 Eh          187606.74633 eV
Max COSX asymmetry :            0.00003044 Eh               0.00083 eV

Virial components:
Potential Energy   :        -5510.76206352 Eh         -149955.45934 eV
Kinetic Energy     :         2663.38358323 Eh           72474.35182 eV
Virial Ratio       :            2.06908314


DFT components:
N(Alpha)           :      180.000308897382 electrons
N(Beta)            :      180.000308897382 electrons
N(Total)           :      360.000617794765 electrons
E(X)               :     -252.822696460964 Eh       
E(C)               :      -14.582291758533 Eh       
E(XC)              :     -267.404988219496 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    4.6324e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4947e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.0940e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2707e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final095.orca.gbw) ****
             **** DENSITY final095.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final095.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final095.orca.gbw) ****
             **** DENSITY final095.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.197874      -522.4007 
   1   2.0000     -19.189236      -522.1657 
   2   2.0000     -19.184147      -522.0272 
   3   2.0000     -19.177487      -521.8460 
   4   2.0000     -19.177225      -521.8388 
   5   2.0000     -19.174768      -521.7720 
   6   2.0000     -19.174570      -521.7666 
   7   2.0000     -19.167298      -521.5687 
   8   2.0000     -19.167016      -521.5610 
   9   2.0000     -19.166025      -521.5341 
  10   2.0000     -19.164097      -521.4816 
  11   2.0000     -19.163606      -521.4682 
  12   2.0000     -19.160858      -521.3934 
  13   2.0000     -19.157754      -521.3090 
  14   2.0000     -19.150532      -521.1125 
  15   2.0000     -19.149762      -521.0915 
  16   2.0000     -19.148922      -521.0687 
  17   2.0000     -19.145569      -520.9774 
  18   2.0000     -19.145248      -520.9687 
  19   2.0000     -19.144713      -520.9541 
  20   2.0000     -19.141852      -520.8763 
  21   2.0000     -19.141733      -520.8730 
  22   2.0000     -19.140636      -520.8432 
  23   2.0000     -19.139862      -520.8221 
  24   2.0000     -19.138489      -520.7848 
  25   2.0000     -19.134714      -520.6820 
  26   2.0000     -19.134004      -520.6627 
  27   2.0000     -19.127214      -520.4779 
  28   2.0000     -19.124310      -520.3989 
  29   2.0000     -19.124102      -520.3933 
  30   2.0000     -19.122899      -520.3605 
  31   2.0000     -19.120933      -520.3070 
  32   2.0000     -19.111086      -520.0391 
  33   2.0000     -10.231061      -278.4013 
  34   2.0000     -10.224332      -278.2182 
  35   2.0000     -10.182459      -277.0788 
  36   2.0000     -10.174692      -276.8674 
  37   2.0000      -1.080586       -29.4042 
  38   2.0000      -1.071668       -29.1616 
  39   2.0000      -1.070722       -29.1358 
  40   2.0000      -1.065011       -28.9804 
  41   2.0000      -1.061688       -28.8900 
  42   2.0000      -1.059525       -28.8312 
  43   2.0000      -1.059297       -28.8249 
  44   2.0000      -1.050849       -28.5950 
  45   2.0000      -1.049688       -28.5635 
  46   2.0000      -1.046365       -28.4730 
  47   2.0000      -1.045574       -28.4515 
  48   2.0000      -1.043160       -28.3858 
  49   2.0000      -1.042967       -28.3806 
  50   2.0000      -1.038587       -28.2614 
  51   2.0000      -1.037853       -28.2414 
  52   2.0000      -1.035371       -28.1739 
  53   2.0000      -1.032740       -28.1023 
  54   2.0000      -1.028906       -27.9980 
  55   2.0000      -1.027939       -27.9716 
  56   2.0000      -1.025317       -27.9003 
  57   2.0000      -1.024023       -27.8651 
  58   2.0000      -1.019575       -27.7441 
  59   2.0000      -1.015465       -27.6322 
  60   2.0000      -1.014871       -27.6160 
  61   2.0000      -1.013037       -27.5661 
  62   2.0000      -1.009655       -27.4741 
  63   2.0000      -1.007592       -27.4180 
  64   2.0000      -1.006928       -27.3999 
  65   2.0000      -1.003440       -27.3050 
  66   2.0000      -1.002413       -27.2770 
  67   2.0000      -0.996255       -27.1095 
  68   2.0000      -0.994602       -27.0645 
  69   2.0000      -0.990159       -26.9436 
  70   2.0000      -0.810009       -22.0415 
  71   2.0000      -0.728011       -19.8102 
  72   2.0000      -0.650185       -17.6924 
  73   2.0000      -0.608216       -16.5504 
  74   2.0000      -0.600182       -16.3318 
  75   2.0000      -0.597152       -16.2493 
  76   2.0000      -0.584799       -15.9132 
  77   2.0000      -0.577334       -15.7101 
  78   2.0000      -0.574179       -15.6242 
  79   2.0000      -0.571700       -15.5567 
  80   2.0000      -0.570361       -15.5203 
  81   2.0000      -0.569149       -15.4873 
  82   2.0000      -0.568372       -15.4662 
  83   2.0000      -0.566739       -15.4217 
  84   2.0000      -0.562267       -15.3001 
  85   2.0000      -0.560713       -15.2578 
  86   2.0000      -0.558887       -15.2081 
  87   2.0000      -0.558208       -15.1896 
  88   2.0000      -0.557726       -15.1765 
  89   2.0000      -0.553573       -15.0635 
  90   2.0000      -0.553361       -15.0577 
  91   2.0000      -0.551577       -15.0092 
  92   2.0000      -0.550877       -14.9901 
  93   2.0000      -0.544032       -14.8039 
  94   2.0000      -0.539527       -14.6813 
  95   2.0000      -0.538267       -14.6470 
  96   2.0000      -0.535762       -14.5788 
  97   2.0000      -0.530658       -14.4399 
  98   2.0000      -0.528772       -14.3886 
  99   2.0000      -0.527067       -14.3422 
 100   2.0000      -0.526634       -14.3304 
 101   2.0000      -0.523309       -14.2400 
 102   2.0000      -0.522998       -14.2315 
 103   2.0000      -0.518728       -14.1153 
 104   2.0000      -0.517909       -14.0930 
 105   2.0000      -0.510640       -13.8952 
 106   2.0000      -0.504884       -13.7386 
 107   2.0000      -0.494873       -13.4662 
 108   2.0000      -0.474238       -12.9047 
 109   2.0000      -0.467996       -12.7348 
 110   2.0000      -0.467666       -12.7258 
 111   2.0000      -0.459819       -12.5123 
 112   2.0000      -0.459062       -12.4917 
 113   2.0000      -0.456113       -12.4115 
 114   2.0000      -0.452201       -12.3050 
 115   2.0000      -0.451030       -12.2731 
 116   2.0000      -0.448206       -12.1963 
 117   2.0000      -0.446441       -12.1483 
 118   2.0000      -0.444896       -12.1062 
 119   2.0000      -0.444378       -12.0921 
 120   2.0000      -0.441287       -12.0080 
 121   2.0000      -0.438479       -11.9316 
 122   2.0000      -0.437558       -11.9066 
 123   2.0000      -0.433413       -11.7938 
 124   2.0000      -0.428965       -11.6727 
 125   2.0000      -0.426212       -11.5978 
 126   2.0000      -0.425469       -11.5776 
 127   2.0000      -0.422165       -11.4877 
 128   2.0000      -0.418661       -11.3923 
 129   2.0000      -0.414538       -11.2802 
 130   2.0000      -0.410781       -11.1779 
 131   2.0000      -0.407459       -11.0875 
 132   2.0000      -0.404062       -10.9951 
 133   2.0000      -0.403402       -10.9771 
 134   2.0000      -0.399458       -10.8698 
 135   2.0000      -0.398940       -10.8557 
 136   2.0000      -0.397146       -10.8069 
 137   2.0000      -0.393221       -10.7001 
 138   2.0000      -0.390653       -10.6302 
 139   2.0000      -0.387110       -10.5338 
 140   2.0000      -0.385986       -10.5032 
 141   2.0000      -0.385349       -10.4859 
 142   2.0000      -0.382591       -10.4108 
 143   2.0000      -0.380352       -10.3499 
 144   2.0000      -0.379046       -10.3144 
 145   2.0000      -0.378491       -10.2993 
 146   2.0000      -0.377947       -10.2845 
 147   2.0000      -0.372479       -10.1357 
 148   2.0000      -0.370572       -10.0838 
 149   2.0000      -0.369083       -10.0432 
 150   2.0000      -0.366925        -9.9845 
 151   2.0000      -0.363393        -9.8884 
 152   2.0000      -0.360917        -9.8211 
 153   2.0000      -0.359547        -9.7838 
 154   2.0000      -0.357128        -9.7179 
 155   2.0000      -0.353593        -9.6218 
 156   2.0000      -0.353036        -9.6066 
 157   2.0000      -0.350953        -9.5499 
 158   2.0000      -0.348484        -9.4827 
 159   2.0000      -0.346275        -9.4226 
 160   2.0000      -0.344820        -9.3830 
 161   2.0000      -0.343733        -9.3534 
 162   2.0000      -0.341713        -9.2985 
 163   2.0000      -0.340419        -9.2633 
 164   2.0000      -0.336159        -9.1474 
 165   2.0000      -0.334892        -9.1129 
 166   2.0000      -0.334305        -9.0969 
 167   2.0000      -0.331819        -9.0292 
 168   2.0000      -0.329416        -8.9639 
 169   2.0000      -0.328762        -8.9461 
 170   2.0000      -0.324840        -8.8394 
 171   2.0000      -0.323318        -8.7979 
 172   2.0000      -0.322381        -8.7724 
 173   2.0000      -0.320036        -8.7086 
 174   2.0000      -0.315193        -8.5768 
 175   2.0000      -0.313819        -8.5394 
 176   2.0000      -0.313164        -8.5216 
 177   2.0000      -0.306550        -8.3417 
 178   2.0000      -0.297237        -8.0882 
 179   2.0000      -0.288287        -7.8447 
 180   0.0000      -0.055034        -1.4975 
 181   0.0000      -0.034439        -0.9371 
 182   0.0000      -0.027899        -0.7592 
 183   0.0000      -0.025072        -0.6822 
 184   0.0000      -0.019256        -0.5240 
 185   0.0000      -0.010609        -0.2887 
 186   0.0000      -0.007485        -0.2037 
 187   0.0000      -0.003184        -0.0866 
 188   0.0000       0.001297         0.0353 
 189   0.0000       0.007333         0.1995 
 190   0.0000       0.010328         0.2810 
 191   0.0000       0.014516         0.3950 
 192   0.0000       0.018510         0.5037 
 193   0.0000       0.024075         0.6551 
 194   0.0000       0.025530         0.6947 
 195   0.0000       0.028744         0.7822 
 196   0.0000       0.032741         0.8909 
 197   0.0000       0.036004         0.9797 
 198   0.0000       0.036743         0.9998 
 199   0.0000       0.040989         1.1154 
 200   0.0000       0.044506         1.2111 
 201   0.0000       0.048337         1.3153 
 202   0.0000       0.050533         1.3751 
 203   0.0000       0.054191         1.4746 
 204   0.0000       0.054805         1.4913 
 205   0.0000       0.058582         1.5941 
 206   0.0000       0.059431         1.6172 
 207   0.0000       0.059851         1.6286 
 208   0.0000       0.061918         1.6849 
 209   0.0000       0.063884         1.7384 
 210   0.0000       0.065222         1.7748 
 211   0.0000       0.067915         1.8480 
 212   0.0000       0.070178         1.9096 
 213   0.0000       0.071488         1.9453 
 214   0.0000       0.074626         2.0307 
 215   0.0000       0.077036         2.0963 
 216   0.0000       0.080044         2.1781 
 217   0.0000       0.081489         2.2174 
 218   0.0000       0.084422         2.2972 
 219   0.0000       0.085409         2.3241 
 220   0.0000       0.087316         2.3760 
 221   0.0000       0.090872         2.4727 
 222   0.0000       0.093267         2.5379 
 223   0.0000       0.094029         2.5587 
 224   0.0000       0.095973         2.6116 
 225   0.0000       0.096967         2.6386 
 226   0.0000       0.098331         2.6757 
 227   0.0000       0.099844         2.7169 
 228   0.0000       0.102069         2.7774 
 229   0.0000       0.102467         2.7883 
 230   0.0000       0.104711         2.8493 
 231   0.0000       0.106378         2.8947 
 232   0.0000       0.107970         2.9380 
 233   0.0000       0.108662         2.9569 
 234   0.0000       0.110412         3.0045 
 235   0.0000       0.112131         3.0512 
 236   0.0000       0.113535         3.0894 
 237   0.0000       0.115056         3.1308 
 238   0.0000       0.116292         3.1645 
 239   0.0000       0.118059         3.2125 
 240   0.0000       0.121714         3.3120 
 241   0.0000       0.122865         3.3433 
 242   0.0000       0.123375         3.3572 
 243   0.0000       0.124998         3.4014 
 244   0.0000       0.126184         3.4337 
 245   0.0000       0.128266         3.4903 
 246   0.0000       0.129205         3.5159 
 247   0.0000       0.132399         3.6028 
 248   0.0000       0.133693         3.6380 
 249   0.0000       0.134144         3.6502 
 250   0.0000       0.135495         3.6870 
 251   0.0000       0.136320         3.7094 
 252   0.0000       0.139148         3.7864 
 253   0.0000       0.140752         3.8300 
 254   0.0000       0.141268         3.8441 
 255   0.0000       0.142145         3.8679 
 256   0.0000       0.143636         3.9085 
 257   0.0000       0.143963         3.9174 
 258   0.0000       0.146470         3.9857 
 259   0.0000       0.147953         4.0260 
 260   0.0000       0.149265         4.0617 
 261   0.0000       0.150634         4.0989 
 262   0.0000       0.152482         4.1492 
 263   0.0000       0.154058         4.1921 
 264   0.0000       0.155901         4.2423 
 265   0.0000       0.156369         4.2550 
 266   0.0000       0.158181         4.3043 
 267   0.0000       0.159878         4.3505 
 268   0.0000       0.160299         4.3619 
 269   0.0000       0.161109         4.3840 
 270   0.0000       0.162310         4.4167 
 271   0.0000       0.164653         4.4804 
 272   0.0000       0.165766         4.5107 
 273   0.0000       0.166852         4.5403 
 274   0.0000       0.169589         4.6147 
 275   0.0000       0.170994         4.6530 
 276   0.0000       0.171211         4.6589 
 277   0.0000       0.172725         4.7001 
 278   0.0000       0.174236         4.7412 
 279   0.0000       0.175658         4.7799 
 280   0.0000       0.176586         4.8051 
 281   0.0000       0.177436         4.8283 
 282   0.0000       0.179234         4.8772 
 283   0.0000       0.180214         4.9039 
 284   0.0000       0.181546         4.9401 
 285   0.0000       0.182700         4.9715 
 286   0.0000       0.183858         5.0030 
 287   0.0000       0.185943         5.0598 
 288   0.0000       0.188111         5.1188 
 289   0.0000       0.188984         5.1425 
 290   0.0000       0.189603         5.1594 
 291   0.0000       0.192338         5.2338 
 292   0.0000       0.194283         5.2867 
 293   0.0000       0.195480         5.3193 
 294   0.0000       0.197614         5.3773 
 295   0.0000       0.198422         5.3993 
 296   0.0000       0.199264         5.4223 
 297   0.0000       0.200900         5.4668 
 298   0.0000       0.202553         5.5117 
 299   0.0000       0.202985         5.5235 
 300   0.0000       0.203360         5.5337 
 301   0.0000       0.204955         5.5771 
 302   0.0000       0.205376         5.5886 
 303   0.0000       0.209046         5.6884 
 304   0.0000       0.209320         5.6959 
 305   0.0000       0.211952         5.7675 
 306   0.0000       0.213564         5.8114 
 307   0.0000       0.216585         5.8936 
 308   0.0000       0.218070         5.9340 
 309   0.0000       0.218730         5.9519 
 310   0.0000       0.220248         5.9932 
 311   0.0000       0.221558         6.0289 
 312   0.0000       0.223839         6.0910 
 313   0.0000       0.224628         6.1124 
 314   0.0000       0.225891         6.1468 
 315   0.0000       0.227149         6.1810 
 316   0.0000       0.228697         6.2232 
 317   0.0000       0.229550         6.2464 
 318   0.0000       0.231701         6.3049 
 319   0.0000       0.233379         6.3506 
 320   0.0000       0.234558         6.3826 
 321   0.0000       0.236059         6.4235 
 322   0.0000       0.236723         6.4416 
 323   0.0000       0.237442         6.4611 
 324   0.0000       0.237958         6.4752 
 325   0.0000       0.239374         6.5137 
 326   0.0000       0.242703         6.6043 
 327   0.0000       0.243478         6.6254 
 328   0.0000       0.245847         6.6898 
 329   0.0000       0.248007         6.7486 
 330   0.0000       0.249397         6.7864 
 331   0.0000       0.250997         6.8300 
 332   0.0000       0.252055         6.8588 
 333   0.0000       0.254635         6.9290 
 334   0.0000       0.255001         6.9389 
 335   0.0000       0.257345         7.0027 
 336   0.0000       0.257619         7.0102 
 337   0.0000       0.259636         7.0651 
 338   0.0000       0.260701         7.0940 
 339   0.0000       0.263778         7.1778 
 340   0.0000       0.265899         7.2355 
 341   0.0000       0.266799         7.2600 
 342   0.0000       0.268603         7.3091 
 343   0.0000       0.271140         7.3781 
 344   0.0000       0.272339         7.4107 
 345   0.0000       0.274794         7.4775 
 346   0.0000       0.276152         7.5145 
 347   0.0000       0.278534         7.5793 
 348   0.0000       0.280081         7.6214 
 349   0.0000       0.281003         7.6465 
 350   0.0000       0.283059         7.7024 
 351   0.0000       0.284569         7.7435 
 352   0.0000       0.286258         7.7895 
 353   0.0000       0.287559         7.8249 
 354   0.0000       0.289442         7.8761 
 355   0.0000       0.289750         7.8845 
 356   0.0000       0.291713         7.9379 
 357   0.0000       0.293492         7.9863 
 358   0.0000       0.295239         8.0339 
 359   0.0000       0.297205         8.0874 
 360   0.0000       0.297823         8.1042 
 361   0.0000       0.300371         8.1735 
 362   0.0000       0.304443         8.2843 
 363   0.0000       0.305698         8.3185 
 364   0.0000       0.307463         8.3665 
 365   0.0000       0.308261         8.3882 
 366   0.0000       0.310483         8.4487 
 367   0.0000       0.312400         8.5008 
 368   0.0000       0.314005         8.5445 
 369   0.0000       0.316821         8.6211 
 370   0.0000       0.317293         8.6340 
 371   0.0000       0.319246         8.6871 
 372   0.0000       0.321801         8.7566 
 373   0.0000       0.323929         8.8146 
 374   0.0000       0.324979         8.8431 
 375   0.0000       0.328609         8.9419 
 376   0.0000       0.330879         9.0037 
 377   0.0000       0.333097         9.0640 
 378   0.0000       0.335057         9.1174 
 379   0.0000       0.339072         9.2266 
 380   0.0000       0.340006         9.2520 
 381   0.0000       0.343104         9.3363 
 382   0.0000       0.345471         9.4008 
 383   0.0000       0.347245         9.4490 
 384   0.0000       0.348968         9.4959 
 385   0.0000       0.351239         9.5577 
 386   0.0000       0.353908         9.6303 
 387   0.0000       0.357669         9.7327 
 388   0.0000       0.358774         9.7627 
 389   0.0000       0.362554         9.8656 
 390   0.0000       0.365037         9.9332 
 391   0.0000       0.367453         9.9989 
 392   0.0000       0.370339        10.0774 
 393   0.0000       0.374210        10.1828 
 394   0.0000       0.377077        10.2608 
 395   0.0000       0.377797        10.2804 
 396   0.0000       0.378863        10.3094 
 397   0.0000       0.380934        10.3657 
 398   0.0000       0.384278        10.4567 
 399   0.0000       0.385494        10.4898 
 400   0.0000       0.386687        10.5223 
 401   0.0000       0.388538        10.5727 
 402   0.0000       0.389822        10.6076 
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 1386   0.0000       2.510605        68.3170 
 1387   0.0000       2.516495        68.4773 
 1388   0.0000       2.518122        68.5216 
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 1729   0.0000       3.928847       106.9094 
 1730   0.0000       3.930735       106.9607 
 1731   0.0000       3.932190       107.0003 
 1732   0.0000       3.933220       107.0283 
 1733   0.0000       3.934808       107.0716 
 1734   0.0000       3.936356       107.1137 
 1735   0.0000       3.937244       107.1379 
 1736   0.0000       3.939522       107.1998 
 1737   0.0000       3.941837       107.2628 
 1738   0.0000       3.942648       107.2849 
 1739   0.0000       3.944681       107.3402 
 1740   0.0000       3.946109       107.3791 
 1741   0.0000       3.947604       107.4198 
 1742   0.0000       3.948312       107.4390 
 1743   0.0000       3.953658       107.5845 
 1744   0.0000       3.955383       107.6314 
 1745   0.0000       3.956368       107.6583 
 1746   0.0000       3.958666       107.7208 
 1747   0.0000       3.962708       107.8308 
 1748   0.0000       3.963808       107.8607 
 1749   0.0000       3.967788       107.9690 
 1750   0.0000       3.968904       107.9994 
 1751   0.0000       3.969774       108.0230 
 1752   0.0000       3.971430       108.0681 
 1753   0.0000       3.975032       108.1661 
 1754   0.0000       3.976251       108.1993 
 1755   0.0000       3.978776       108.2680 
 1756   0.0000       3.982635       108.3730 
 1757   0.0000       3.983203       108.3885 
 1758   0.0000       3.984674       108.4285 
 1759   0.0000       3.986111       108.4676 
 1760   0.0000       3.988261       108.5261 
 1761   0.0000       3.989206       108.5518 
 1762   0.0000       3.992568       108.6433 
 1763   0.0000       3.994187       108.6874 
 1764   0.0000       3.995735       108.7295 
 1765   0.0000       3.998711       108.8105 
 1766   0.0000       4.000430       108.8572 
 1767   0.0000       4.003042       108.9283 
 1768   0.0000       4.004298       108.9625 
 1769   0.0000       4.005906       109.0062 
 1770   0.0000       4.006609       109.0254 
 1771   0.0000       4.008468       109.0760 
 1772   0.0000       4.009981       109.1171 
 1773   0.0000       4.012750       109.1925 
 1774   0.0000       4.015362       109.2635 
 1775   0.0000       4.016010       109.2812 
 1776   0.0000       4.020314       109.3983 
 1777   0.0000       4.022718       109.4637 
 1778   0.0000       4.023959       109.4975 
 1779   0.0000       4.027818       109.6025 
 1780   0.0000       4.028810       109.6295 
 1781   0.0000       4.030166       109.6664 
 1782   0.0000       4.032242       109.7229 
 1783   0.0000       4.033470       109.7563 
 1784   0.0000       4.036155       109.8294 
 1785   0.0000       4.037599       109.8687 
 1786   0.0000       4.039759       109.9274 
 1787   0.0000       4.041019       109.9617 
 1788   0.0000       4.043622       110.0326 
 1789   0.0000       4.048369       110.1617 
 1790   0.0000       4.049078       110.1810 
 1791   0.0000       4.052442       110.2726 
 1792   0.0000       4.053678       110.3062 
 1793   0.0000       4.056128       110.3729 
 1794   0.0000       4.059449       110.4632 
 1795   0.0000       4.059820       110.4733 
 1796   0.0000       4.060553       110.4933 
 1797   0.0000       4.062834       110.5553 
 1798   0.0000       4.064531       110.6015 
 1799   0.0000       4.066299       110.6496 
 1800   0.0000       4.067686       110.6873 
 1801   0.0000       4.071895       110.8019 
 1802   0.0000       4.072439       110.8167 
 1803   0.0000       4.075754       110.9069 
 1804   0.0000       4.077262       110.9479 
 1805   0.0000       4.080336       111.0316 
 1806   0.0000       4.082039       111.0779 
 1807   0.0000       4.084648       111.1489 
 1808   0.0000       4.086406       111.1967 
 1809   0.0000       4.086723       111.2054 
 1810   0.0000       4.088482       111.2532 
 1811   0.0000       4.091473       111.3347 
 1812   0.0000       4.092514       111.3630 
 1813   0.0000       4.095869       111.4543 
 1814   0.0000       4.096297       111.4659 
 1815   0.0000       4.099902       111.5640 
 1816   0.0000       4.101811       111.6160 
 1817   0.0000       4.105203       111.7083 
 1818   0.0000       4.106806       111.7519 
 1819   0.0000       4.108388       111.7949 
 1820   0.0000       4.109622       111.8285 
 1821   0.0000       4.111547       111.8809 
 1822   0.0000       4.116504       112.0158 
 1823   0.0000       4.117489       112.0426 
 1824   0.0000       4.119695       112.1026 
 1825   0.0000       4.120509       112.1248 
 1826   0.0000       4.123251       112.1994 
 1827   0.0000       4.123567       112.2080 
 1828   0.0000       4.125801       112.2687 
 1829   0.0000       4.128535       112.3431 
 1830   0.0000       4.132338       112.4466 
 1831   0.0000       4.134428       112.5035 
 1832   0.0000       4.135741       112.5392 
 1833   0.0000       4.138056       112.6022 
 1834   0.0000       4.140822       112.6775 
 1835   0.0000       4.144339       112.7732 
 1836   0.0000       4.148724       112.8925 
 1837   0.0000       4.151160       112.9588 
 1838   0.0000       4.152066       112.9834 
 1839   0.0000       4.154809       113.0581 
 1840   0.0000       4.156473       113.1034 
 1841   0.0000       4.160827       113.2219 
 1842   0.0000       4.161278       113.2341 
 1843   0.0000       4.164709       113.3275 
 1844   0.0000       4.167590       113.4059 
 1845   0.0000       4.168845       113.4400 
 1846   0.0000       4.173611       113.5697 
 1847   0.0000       4.175744       113.6278 
 1848   0.0000       4.179038       113.7174 
 1849   0.0000       4.180928       113.7688 
 1850   0.0000       4.184954       113.8784 
 1851   0.0000       4.186860       113.9302 
 1852   0.0000       4.187247       113.9408 
 1853   0.0000       4.191359       114.0527 
 1854   0.0000       4.191749       114.0633 
 1855   0.0000       4.193915       114.1222 
 1856   0.0000       4.198334       114.2425 
 1857   0.0000       4.203046       114.3707 
 1858   0.0000       4.204092       114.3992 
 1859   0.0000       4.207074       114.4803 
 1860   0.0000       4.208781       114.5267 
 1861   0.0000       4.210323       114.5687 
 1862   0.0000       4.213900       114.6661 
 1863   0.0000       4.217116       114.7536 
 1864   0.0000       4.218524       114.7919 
 1865   0.0000       4.226542       115.0100 
 1866   0.0000       4.227974       115.0490 
 1867   0.0000       4.228864       115.0732 
 1868   0.0000       4.232005       115.1587 
 1869   0.0000       4.236424       115.2790 
 1870   0.0000       4.236995       115.2945 
 1871   0.0000       4.240564       115.3916 
 1872   0.0000       4.241434       115.4153 
 1873   0.0000       4.245579       115.5281 
 1874   0.0000       4.247467       115.5794 
 1875   0.0000       4.248473       115.6068 
 1876   0.0000       4.257081       115.8411 
 1877   0.0000       4.258110       115.8691 
 1878   0.0000       4.263317       116.0108 
 1879   0.0000       4.264757       116.0499 
 1880   0.0000       4.264922       116.0544 
 1881   0.0000       4.270308       116.2010 
 1882   0.0000       4.271437       116.2317 
 1883   0.0000       4.272481       116.2601 
 1884   0.0000       4.277300       116.3913 
 1885   0.0000       4.279013       116.4379 
 1886   0.0000       4.280793       116.4863 
 1887   0.0000       4.284176       116.5783 
 1888   0.0000       4.289254       116.7165 
 1889   0.0000       4.293845       116.8415 
 1890   0.0000       4.295565       116.8883 
 1891   0.0000       4.298906       116.9792 
 1892   0.0000       4.301043       117.0373 
 1893   0.0000       4.306148       117.1762 
 1894   0.0000       4.310056       117.2826 
 1895   0.0000       4.314477       117.4029 
 1896   0.0000       4.316226       117.4505 
 1897   0.0000       4.317649       117.4892 
 1898   0.0000       4.326480       117.7295 
 1899   0.0000       4.327902       117.7682 
 1900   0.0000       4.330076       117.8273 
 1901   0.0000       4.331610       117.8691 
 1902   0.0000       4.336961       118.0147 
 1903   0.0000       4.340392       118.1081 
 1904   0.0000       4.343632       118.1962 
 1905   0.0000       4.346047       118.2619 
 1906   0.0000       4.350150       118.3736 
 1907   0.0000       4.354100       118.4811 
 1908   0.0000       4.355347       118.5150 
 1909   0.0000       4.362722       118.7157 
 1910   0.0000       4.364961       118.7766 
 1911   0.0000       4.366807       118.8269 
 1912   0.0000       4.371272       118.9484 
 1913   0.0000       4.374906       119.0472 
 1914   0.0000       4.380483       119.1990 
 1915   0.0000       4.381881       119.2371 
 1916   0.0000       4.384730       119.3146 
 1917   0.0000       4.388073       119.4055 
 1918   0.0000       4.390378       119.4683 
 1919   0.0000       4.393989       119.5665 
 1920   0.0000       4.397972       119.6749 
 1921   0.0000       4.401903       119.7819 
 1922   0.0000       4.404310       119.8474 
 1923   0.0000       4.406336       119.9025 
 1924   0.0000       4.409093       119.9775 
 1925   0.0000       4.416006       120.1656 
 1926   0.0000       4.424305       120.3915 
 1927   0.0000       4.425837       120.4332 
 1928   0.0000       4.432730       120.6207 
 1929   0.0000       4.435685       120.7011 
 1930   0.0000       4.438300       120.7723 
 1931   0.0000       4.440824       120.8410 
 1932   0.0000       4.445270       120.9620 
 1933   0.0000       4.449000       121.0634 
 1934   0.0000       4.455388       121.2373 
 1935   0.0000       4.462438       121.4291 
 1936   0.0000       4.467576       121.5689 
 1937   0.0000       4.471526       121.6764 
 1938   0.0000       4.475652       121.7887 
 1939   0.0000       4.479585       121.8957 
 1940   0.0000       4.483167       121.9932 
 1941   0.0000       4.494136       122.2917 
 1942   0.0000       4.496627       122.3594 
 1943   0.0000       4.497037       122.3706 
 1944   0.0000       4.503180       122.5377 
 1945   0.0000       4.513613       122.8216 
 1946   0.0000       4.523107       123.0800 
 1947   0.0000       4.527728       123.2057 
 1948   0.0000       4.530040       123.2687 
 1949   0.0000       4.537030       123.4589 
 1950   0.0000       4.546874       123.7267 
 1951   0.0000       4.553529       123.9078 
 1952   0.0000       4.555219       123.9538 
 1953   0.0000       4.558492       124.0429 
 1954   0.0000       4.561648       124.1288 
 1955   0.0000       4.567526       124.2887 
 1956   0.0000       4.572207       124.4161 
 1957   0.0000       4.588348       124.8553 
 1958   0.0000       4.592326       124.9635 
 1959   0.0000       4.595906       125.0610 
 1960   0.0000       4.598125       125.1213 
 1961   0.0000       4.601014       125.2000 
 1962   0.0000       4.607297       125.3709 
 1963   0.0000       4.615142       125.5844 
 1964   0.0000       4.622393       125.7817 
 1965   0.0000       4.627168       125.9116 
 1966   0.0000       4.629643       125.9790 
 1967   0.0000       4.636169       126.1566 
 1968   0.0000       4.643552       126.3575 
 1969   0.0000       4.646853       126.4473 
 1970   0.0000       4.648952       126.5044 
 1971   0.0000       4.654636       126.6591 
 1972   0.0000       4.659258       126.7849 
 1973   0.0000       4.660611       126.8217 
 1974   0.0000       4.661196       126.8376 
 1975   0.0000       4.668920       127.0478 
 1976   0.0000       4.669546       127.0648 
 1977   0.0000       4.674022       127.1866 
 1978   0.0000       4.675768       127.2341 
 1979   0.0000       4.678445       127.3070 
 1980   0.0000       4.680967       127.3756 
 1981   0.0000       4.685646       127.5029 
 1982   0.0000       4.693762       127.7237 
 1983   0.0000       4.694024       127.7309 
 1984   0.0000       4.698768       127.8600 
 1985   0.0000       4.699805       127.8882 
 1986   0.0000       4.704117       128.0055 
 1987   0.0000       4.706988       128.0837 
 1988   0.0000       4.708387       128.1217 
 1989   0.0000       4.711739       128.2129 
 1990   0.0000       4.713074       128.2493 
 1991   0.0000       4.716847       128.3519 
 1992   0.0000       4.718837       128.4061 
 1993   0.0000       4.722120       128.4954 
 1994   0.0000       4.725862       128.5972 
 1995   0.0000       4.728683       128.6740 
 1996   0.0000       4.729207       128.6883 
 1997   0.0000       4.731049       128.7384 
 1998   0.0000       4.732013       128.7646 
 1999   0.0000       4.736967       128.8994 
 2000   0.0000       4.738997       128.9547 
 2001   0.0000       4.740316       128.9906 
 2002   0.0000       4.742834       129.0591 
 2003   0.0000       4.745403       129.1290 
 2004   0.0000       4.747554       129.1875 
 2005   0.0000       4.750134       129.2577 
 2006   0.0000       4.751091       129.2838 
 2007   0.0000       4.755831       129.4128 
 2008   0.0000       4.758621       129.4887 
 2009   0.0000       4.760614       129.5429 
 2010   0.0000       4.762582       129.5965 
 2011   0.0000       4.763592       129.6239 
 2012   0.0000       4.766569       129.7049 
 2013   0.0000       4.770596       129.8145 
 2014   0.0000       4.771553       129.8405 
 2015   0.0000       4.772493       129.8661 
 2016   0.0000       4.776963       129.9878 
 2017   0.0000       4.779417       130.0545 
 2018   0.0000       4.781366       130.1076 
 2019   0.0000       4.783773       130.1731 
 2020   0.0000       4.785002       130.2065 
 2021   0.0000       4.787708       130.2802 
 2022   0.0000       4.788583       130.3040 
 2023   0.0000       4.790780       130.3638 
 2024   0.0000       4.793766       130.4450 
 2025   0.0000       4.794829       130.4739 
 2026   0.0000       4.797185       130.5380 
 2027   0.0000       4.799531       130.6019 
 2028   0.0000       4.801437       130.6537 
 2029   0.0000       4.811185       130.9190 
 2030   0.0000       4.814979       131.0222 
 2031   0.0000       4.816124       131.0534 
 2032   0.0000       4.818786       131.1258 
 2033   0.0000       4.820884       131.1829 
 2034   0.0000       4.824072       131.2697 
 2035   0.0000       4.827369       131.3594 
 2036   0.0000       4.831588       131.4742 
 2037   0.0000       4.834240       131.5464 
 2038   0.0000       4.839305       131.6842 
 2039   0.0000       4.841570       131.7458 
 2040   0.0000       4.841906       131.7550 
 2041   0.0000       4.843124       131.7881 
 2042   0.0000       4.847496       131.9071 
 2043   0.0000       4.849243       131.9546 
 2044   0.0000       4.855876       132.1351 
 2045   0.0000       4.857769       132.1866 
 2046   0.0000       4.860406       132.2584 
 2047   0.0000       4.863439       132.3409 
 2048   0.0000       4.866275       132.4181 
 2049   0.0000       4.869493       132.5056 
 2050   0.0000       4.874907       132.6530 
 2051   0.0000       4.875860       132.6789 
 2052   0.0000       4.876593       132.6988 
 2053   0.0000       4.883826       132.8957 
 2054   0.0000       4.886117       132.9580 
 2055   0.0000       4.890330       133.0726 
 2056   0.0000       4.891442       133.1029 
 2057   0.0000       4.891912       133.1157 
 2058   0.0000       4.900744       133.3560 
 2059   0.0000       4.901571       133.3785 
 2060   0.0000       4.904574       133.4602 
 2061   0.0000       4.906226       133.5052 
 2062   0.0000       4.911607       133.6516 
 2063   0.0000       4.913745       133.7098 
 2064   0.0000       4.914853       133.7400 
 2065   0.0000       4.916862       133.7946 
 2066   0.0000       4.920460       133.8925 
 2067   0.0000       4.921402       133.9182 
 2068   0.0000       4.924871       134.0126 
 2069   0.0000       4.929557       134.1401 
 2070   0.0000       4.934163       134.2654 
 2071   0.0000       4.938314       134.3784 
 2072   0.0000       4.939918       134.4220 
 2073   0.0000       4.940473       134.4371 
 2074   0.0000       4.942529       134.4931 
 2075   0.0000       4.946083       134.5898 
 2076   0.0000       4.949445       134.6812 
 2077   0.0000       4.952978       134.7774 
 2078   0.0000       4.953569       134.7935 
 2079   0.0000       4.958714       134.9335 
 2080   0.0000       4.961902       135.0202 
 2081   0.0000       4.963476       135.0630 
 2082   0.0000       4.964108       135.0802 
 2083   0.0000       4.971241       135.2743 
 2084   0.0000       4.973091       135.3247 
 2085   0.0000       4.977642       135.4485 
 2086   0.0000       4.983229       135.6005 
 2087   0.0000       4.987897       135.7276 
 2088   0.0000       4.992887       135.8634 
 2089   0.0000       4.995099       135.9236 
 2090   0.0000       4.995910       135.9456 
 2091   0.0000       4.998403       136.0135 
 2092   0.0000       5.002877       136.1352 
 2093   0.0000       5.005931       136.2183 
 2094   0.0000       5.012218       136.3894 
 2095   0.0000       5.016645       136.5099 
 2096   0.0000       5.021751       136.6488 
 2097   0.0000       5.026267       136.7717 
 2098   0.0000       5.033434       136.9667 
 2099   0.0000       5.038011       137.0913 
 2100   0.0000       5.047796       137.3575 
 2101   0.0000       5.049945       137.4160 
 2102   0.0000       5.052492       137.4853 
 2103   0.0000       5.053547       137.5140 
 2104   0.0000       5.062061       137.7457 
 2105   0.0000       5.065053       137.8271 
 2106   0.0000       5.072222       138.0222 
 2107   0.0000       5.075790       138.1193 
 2108   0.0000       5.081725       138.2808 
 2109   0.0000       5.085129       138.3734 
 2110   0.0000       5.085813       138.3920 
 2111   0.0000       5.092288       138.5682 
 2112   0.0000       5.094690       138.6336 
 2113   0.0000       5.097267       138.7037 
 2114   0.0000       5.100270       138.7854 
 2115   0.0000       5.106618       138.9582 
 2116   0.0000       5.107520       138.9827 
 2117   0.0000       5.111089       139.0798 
 2118   0.0000       5.118686       139.2865 
 2119   0.0000       5.120394       139.3330 
 2120   0.0000       5.124397       139.4419 
 2121   0.0000       5.125886       139.4825 
 2122   0.0000       5.129875       139.5910 
 2123   0.0000       5.136243       139.7643 
 2124   0.0000       5.137526       139.7992 
 2125   0.0000       5.142150       139.9250 
 2126   0.0000       5.146730       140.0496 
 2127   0.0000       5.153048       140.2216 
 2128   0.0000       5.158990       140.3832 
 2129   0.0000       5.161901       140.4625 
 2130   0.0000       5.167443       140.6133 
 2131   0.0000       5.168881       140.6524 
 2132   0.0000       5.175311       140.8274 
 2133   0.0000       5.177775       140.8944 
 2134   0.0000       5.181104       140.9850 
 2135   0.0000       5.183212       141.0424 
 2136   0.0000       5.187480       141.1585 
 2137   0.0000       5.192560       141.2967 
 2138   0.0000       5.197081       141.4198 
 2139   0.0000       5.200830       141.5218 
 2140   0.0000       5.208284       141.7246 
 2141   0.0000       5.214974       141.9066 
 2142   0.0000       5.220969       142.0698 
 2143   0.0000       5.226231       142.2130 
 2144   0.0000       5.245036       142.7247 
 2145   0.0000       5.250764       142.8806 
 2146   0.0000       5.255951       143.0217 
 2147   0.0000       5.258679       143.0959 
 2148   0.0000       5.261183       143.1641 
 2149   0.0000       5.266770       143.3161 
 2150   0.0000       5.270503       143.4177 
 2151   0.0000       5.279281       143.6565 
 2152   0.0000       5.284949       143.8108 
 2153   0.0000       5.292415       144.0139 
 2154   0.0000       5.294904       144.0817 
 2155   0.0000       5.299152       144.1972 
 2156   0.0000       5.304209       144.3349 
 2157   0.0000       5.307082       144.4131 
 2158   0.0000       5.318240       144.7167 
 2159   0.0000       5.327096       144.9576 
 2160   0.0000       5.336196       145.2053 
 2161   0.0000       5.339849       145.3047 
 2162   0.0000       5.346268       145.4793 
 2163   0.0000       5.353566       145.6779 
 2164   0.0000       5.361406       145.8913 
 2165   0.0000       5.365635       146.0064 
 2166   0.0000       5.374485       146.2472 
 2167   0.0000       5.377800       146.3374 
 2168   0.0000       5.383411       146.4900 
 2169   0.0000       5.388792       146.6365 
 2170   0.0000       5.395378       146.8157 
 2171   0.0000       5.400274       146.9489 
 2172   0.0000       5.412147       147.2720 
 2173   0.0000       5.417670       147.4223 
 2174   0.0000       5.420368       147.4957 
 2175   0.0000       5.431028       147.7858 
 2176   0.0000       5.433792       147.8610 
 2177   0.0000       5.444032       148.1397 
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 2179   0.0000       5.457862       148.5160 
 2180   0.0000       5.466596       148.7537 
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 2184   0.0000       5.529652       150.4695 
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 2186   0.0000       5.553316       151.1134 
 2187   0.0000       5.559944       151.2938 
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 2189   0.0000       5.570339       151.5766 
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 2192   0.0000       5.592348       152.1755 
 2193   0.0000       5.608922       152.6265 
 2194   0.0000       5.610287       152.6637 
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 2198   0.0000       5.650623       153.7613 
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 2201   0.0000       5.699465       155.0903 
 2202   0.0000       5.706739       155.2883 
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 2204   0.0000       5.714928       155.5111 
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 2206   0.0000       5.736761       156.1052 
 2207   0.0000       5.739341       156.1754 
 2208   0.0000       5.754848       156.5974 
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 2210   0.0000       5.765971       156.9001 
 2211   0.0000       5.774634       157.1358 
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 2213   0.0000       5.788843       157.5224 
 2214   0.0000       5.794978       157.6894 
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 2220   0.0000       5.836234       158.8120 
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 2226   0.0000       5.890132       160.2786 
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 2241   0.0000       5.989946       162.9947 
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 2243   0.0000       6.005253       163.4112 
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 2246   0.0000       6.014381       163.6596 
 2247   0.0000       6.018713       163.7775 
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 2253   0.0000       6.043161       164.4428 
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 2257   0.0000       6.057064       164.8211 
 2258   0.0000       6.058564       164.8619 
 2259   0.0000       6.060135       164.9047 
 2260   0.0000       6.062531       164.9698 
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 2264   0.0000       6.082010       165.4999 
 2265   0.0000       6.084284       165.5618 
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 2267   0.0000       6.090386       165.7278 
 2268   0.0000       6.092550       165.7867 
 2269   0.0000       6.095016       165.8538 
 2270   0.0000       6.095143       165.8573 
 2271   0.0000       6.100319       165.9981 
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 2273   0.0000       6.120711       166.5530 
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 2275   0.0000       6.132865       166.8838 
 2276   0.0000       6.137673       167.0146 
 2277   0.0000       6.140433       167.0897 
 2278   0.0000       6.142520       167.1465 
 2279   0.0000       6.149152       167.3269 
 2280   0.0000       6.153708       167.4509 
 2281   0.0000       6.156717       167.5328 
 2282   0.0000       6.163409       167.7149 
 2283   0.0000       6.165546       167.7730 
 2284   0.0000       6.172612       167.9653 
 2285   0.0000       6.179793       168.1607 
 2286   0.0000       6.183090       168.2504 
 2287   0.0000       6.188421       168.3955 
 2288   0.0000       6.191427       168.4773 
 2289   0.0000       6.195334       168.5836 
 2290   0.0000       6.200676       168.7290 
 2291   0.0000       6.204877       168.8433 
 2292   0.0000       6.216468       169.1587 
 2293   0.0000       6.220786       169.2762 
 2294   0.0000       6.230844       169.5499 
 2295   0.0000       6.231426       169.5657 
 2296   0.0000       6.237098       169.7201 
 2297   0.0000       6.242318       169.8621 
 2298   0.0000       6.254859       170.2034 
 2299   0.0000       6.265299       170.4875 
 2300   0.0000       6.270483       170.6285 
 2301   0.0000       6.279485       170.8735 
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 2303   0.0000       6.297745       171.3703 
 2304   0.0000       6.299676       171.4229 
 2305   0.0000       6.302024       171.4868 
 2306   0.0000       6.312843       171.7812 
 2307   0.0000       6.317523       171.9085 
 2308   0.0000       6.319373       171.9589 
 2309   0.0000       6.322413       172.0416 
 2310   0.0000       6.328605       172.2101 
 2311   0.0000       6.331781       172.2965 
 2312   0.0000       6.337897       172.4630 
 2313   0.0000       6.342457       172.5870 
 2314   0.0000       6.349164       172.7695 
 2315   0.0000       6.353579       172.8897 
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 2320   0.0000       6.391121       173.9113 
 2321   0.0000       6.400972       174.1793 
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 2325   0.0000       6.428145       174.9187 
 2326   0.0000       6.433188       175.0559 
 2327   0.0000       6.443104       175.3258 
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 2329   0.0000       6.453705       175.6142 
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 2456   0.0000       6.774617       184.3467 
 2457   0.0000       6.775730       184.3770 
 2458   0.0000       6.777113       184.4146 
 2459   0.0000       6.781342       184.5297 
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 2535   0.0000       7.020386       191.0344 
 2536   0.0000       7.023396       191.1163 
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 2551   0.0000       7.120520       193.7592 
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 2557   0.0000       7.154883       194.6943 
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 2613   0.0000       7.455845       202.8838 
 2614   0.0000       7.460912       203.0217 
 2615   0.0000       7.468159       203.2189 
 2616   0.0000       7.471423       203.3078 
 2617   0.0000       7.474131       203.3815 
 2618   0.0000       7.482405       203.6066 
 2619   0.0000       7.483108       203.6257 
 2620   0.0000       7.485694       203.6961 
 2621   0.0000       7.501201       204.1181 
 2622   0.0000       7.505289       204.2293 
 2623   0.0000       7.510584       204.3734 
 2624   0.0000       7.516470       204.5336 
 2625   0.0000       7.525393       204.7764 
 2626   0.0000       7.532455       204.9685 
 2627   0.0000       7.533173       204.9881 
 2628   0.0000       7.546138       205.3409 
 2629   0.0000       7.548134       205.3952 
 2630   0.0000       7.559877       205.7147 
 2631   0.0000       7.564705       205.8461 
 2632   0.0000       7.573114       206.0749 
 2633   0.0000       7.581604       206.3059 
 2634   0.0000       7.590833       206.5571 
 2635   0.0000       7.601194       206.8390 
 2636   0.0000       7.667902       208.6542 
 2637   0.0000       7.670980       208.7380 
 2638   0.0000       7.678281       208.9367 
 2639   0.0000       7.700508       209.5415 
 2640   0.0000       7.940434       216.0702 
 2641   0.0000       7.955844       216.4895 
 2642   0.0000       8.032849       218.5849 
 2643   0.0000       8.063901       219.4299 
 2644   0.0000       8.067226       219.5204 
 2645   0.0000       8.075760       219.7526 
 2646   0.0000       8.084625       219.9938 
 2647   0.0000       8.100617       220.4290 
 2648   0.0000       8.145434       221.6485 
 2649   0.0000       8.145769       221.6576 
 2650   0.0000       8.153234       221.8608 
 2651   0.0000       8.178779       222.5559 
 2652   0.0000       8.183926       222.6959 
 2653   0.0000       8.185280       222.7328 
 2654   0.0000       8.187519       222.7937 
 2655   0.0000       8.191113       222.8915 
 2656   0.0000       8.206396       223.3074 
 2657   0.0000       8.208247       223.3577 
 2658   0.0000       8.209846       223.4013 
 2659   0.0000       8.216425       223.5803 
 2660   0.0000       8.236145       224.1169 
 2661   0.0000       8.257782       224.7057 
 2662   0.0000       8.275947       225.2000 
 2663   0.0000       8.310624       226.1436 
 2664   0.0000       8.315309       226.2711 
 2665   0.0000       8.316668       226.3080 
 2666   0.0000       8.332143       226.7291 
 2667   0.0000       8.368509       227.7187 
 2668   0.0000       8.378740       227.9971 
 2669   0.0000       8.406321       228.7476 
 2670   0.0000       8.430327       229.4008 
 2671   0.0000       8.442365       229.7284 
 2672   0.0000       8.473439       230.5740 
 2673   0.0000      12.632171       343.7389 
 2674   0.0000      12.746155       346.8405 
 2675   0.0000      12.770903       347.5139 
 2676   0.0000      13.130643       357.3030 
 2677   0.0000      13.152595       357.9003 
 2678   0.0000      13.241146       360.3099 
 2679   0.0000      13.302016       361.9663 
 2680   0.0000      13.362503       363.6122 
 2681   0.0000      13.447217       365.9174 
 2682   0.0000      13.538279       368.3953 
 2683   0.0000      13.608475       370.3054 
 2684   0.0000      13.628066       370.8385 
 2685   0.0000      13.659787       371.7017 
 2686   0.0000      13.735430       373.7601 
 2687   0.0000      13.789585       375.2337 
 2688   0.0000      13.860875       377.1736 
 2689   0.0000      13.891874       378.0171 
 2690   0.0000      14.047000       382.2383 
 2691   0.0000      14.062039       382.6475 
 2692   0.0000      14.097674       383.6172 
 2693   0.0000      14.343793       390.3145 
 2694   0.0000      14.432575       392.7303 
 2695   0.0000      14.462057       393.5326 
 2696   0.0000      14.528408       395.3381 
 2697   0.0000      14.578224       396.6937 
 2698   0.0000      14.649750       398.6400 
 2699   0.0000      14.667924       399.1345 
 2700   0.0000      14.812859       403.0784 
 2701   0.0000      14.895997       405.3407 
 2702   0.0000      14.946654       406.7191 
 2703   0.0000      15.043158       409.3451 
 2704   0.0000      15.142667       412.0529 
 2705   0.0000      15.474625       421.0860 
 2706   0.0000      15.712884       427.5693 
 2707   0.0000      16.327634       444.2975 
 2708   0.0000      16.939233       460.9400 
 2709   0.0000      17.590543       478.6630 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.409006
   1 H :    0.167097
   2 H :    0.214899
   3 C :    0.091538
   4 H :    0.150744
   5 H :    0.175147
   6 C :   -0.476549
   7 H :    0.212743
   8 H :    0.153478
   9 C :   -0.083202
  10 H :    0.240171
  11 H :    0.246739
  12 O :   -0.456783
  13 H :    0.126004
  14 O :   -0.690910
  15 H :    0.314263
  16 O :   -0.595449
  17 H :    0.373699
  18 H :    0.212461
  19 O :   -0.643270
  20 H :    0.313514
  21 H :    0.306406
  22 O :   -0.530577
  23 H :    0.212134
  24 H :    0.359279
  25 O :   -0.551892
  26 H :    0.249233
  27 H :    0.249452
  28 O :   -0.427527
  29 H :    0.203752
  30 H :    0.219030
  31 O :   -0.463408
  32 H :    0.255274
  33 H :    0.234300
  34 O :   -0.635267
  35 H :    0.310250
  36 H :    0.315925
  37 O :   -0.470237
  38 H :    0.225598
  39 H :    0.213088
  40 O :   -0.651165
  41 H :    0.290365
  42 H :    0.347432
  43 O :   -0.653215
  44 H :    0.356376
  45 H :    0.305394
  46 O :   -0.615972
  47 H :    0.290350
  48 H :    0.315028
  49 O :   -0.661054
  50 H :    0.297604
  51 H :    0.397831
  52 O :   -0.595327
  53 H :    0.305209
  54 H :    0.299271
  55 O :   -0.599266
  56 H :    0.350305
  57 H :    0.247542
  58 O :   -0.555091
  59 H :    0.248669
  60 H :    0.300237
  61 O :   -0.534445
  62 H :    0.303538
  63 H :    0.242182
  64 O :   -0.472334
  65 H :    0.224378
  66 H :    0.235796
  67 O :   -0.596026
  68 H :    0.328657
  69 H :    0.325245
  70 O :   -0.396108
  71 H :    0.179930
  72 H :    0.249646
  73 O :   -0.393769
  74 H :    0.199611
  75 H :    0.233463
  76 O :   -0.482450
  77 H :    0.252446
  78 H :    0.175573
  79 O :   -0.637791
  80 H :    0.290215
  81 H :    0.353580
  82 O :   -0.624472
  83 H :    0.281532
  84 H :    0.333930
  85 O :   -0.523208
  86 H :    0.280012
  87 H :    0.265651
  88 O :   -0.647847
  89 H :    0.270244
  90 H :    0.377413
  91 O :   -0.544713
  92 H :    0.251418
  93 H :    0.284915
  94 O :   -0.624051
  95 H :    0.328581
  96 H :    0.296313
  97 O :   -0.470700
  98 H :    0.229477
  99 H :    0.274341
 100 O :   -0.663591
 101 H :    0.348512
 102 H :    0.312925
 103 O :   -0.535290
 104 H :    0.222362
 105 H :    0.292687
 106 O :   -0.719608
 107 H :    0.345607
 108 H :    0.343560
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.587727
   1 H :    0.170855
   2 H :    0.126523
   3 C :   -0.404277
   4 H :    0.165527
   5 H :    0.176859
   6 C :   -0.370742
   7 H :    0.133708
   8 H :    0.177621
   9 C :   -0.609351
  10 H :    0.119373
  11 H :    0.183498
  12 O :    0.337829
  13 H :   -0.082013
  14 O :    0.281958
  15 H :   -0.055691
  16 O :    0.257672
  17 H :   -0.104937
  18 H :   -0.135478
  19 O :    0.271625
  20 H :   -0.146929
  21 H :   -0.151374
  22 O :    0.289103
  23 H :   -0.088591
  24 H :   -0.094371
  25 O :    0.271621
  26 H :   -0.156246
  27 H :   -0.137873
  28 O :    0.308321
  29 H :   -0.139921
  30 H :   -0.137766
  31 O :    0.304849
  32 H :   -0.099918
  33 H :   -0.090690
  34 O :    0.138141
  35 H :   -0.106456
  36 H :   -0.072669
  37 O :    0.215101
  38 H :   -0.157950
  39 H :   -0.181290
  40 O :    0.174828
  41 H :   -0.139505
  42 H :   -0.091205
  43 O :    0.127751
  44 H :   -0.060727
  45 H :   -0.066704
  46 O :    0.161530
  47 H :   -0.157742
  48 H :   -0.074937
  49 O :    0.240811
  50 H :   -0.149112
  51 H :    0.036041
  52 O :    0.221269
  53 H :   -0.076196
  54 H :   -0.133174
  55 O :    0.279859
  56 H :   -0.084887
  57 H :   -0.174107
  58 O :    0.250909
  59 H :   -0.124580
  60 H :   -0.143605
  61 O :    0.189304
  62 H :   -0.071245
  63 H :   -0.088227
  64 O :    0.326156
  65 H :   -0.131598
  66 H :   -0.204602
  67 O :    0.258157
  68 H :   -0.062694
  69 H :   -0.084241
  70 O :    0.343510
  71 H :   -0.149391
  72 H :   -0.088911
  73 O :    0.324319
  74 H :   -0.125243
  75 H :   -0.104196
  76 O :    0.301198
  77 H :   -0.188215
  78 H :   -0.148431
  79 O :    0.185038
  80 H :   -0.127592
  81 H :   -0.047169
  82 O :    0.175614
  83 H :   -0.206217
  84 H :   -0.068084
  85 O :    0.277539
  86 H :   -0.082728
  87 H :   -0.105231
  88 O :    0.198154
  89 H :   -0.179987
  90 H :   -0.060909
  91 O :    0.221469
  92 H :   -0.119958
  93 H :   -0.060852
  94 O :    0.125268
  95 H :   -0.046429
  96 H :   -0.110375
  97 O :    0.268517
  98 H :   -0.139955
  99 H :   -0.053458
 100 O :    0.086157
 101 H :   -0.039441
 102 H :   -0.092884
 103 O :    0.222295
 104 H :   -0.113416
 105 H :   -0.130128
 106 O :    0.120241
 107 H :   -0.064707
 108 H :   -0.160863
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.590719  s :     2.590719
      pz      :     0.916373  p :     2.510140
      px      :     0.755143
      py      :     0.838624
      dz2     :     0.156724  d :     1.009650
      dxz     :     0.240209
      dyz     :     0.221042
      dx2y2   :     0.196397
      dxy     :     0.195277
      f0      :     0.087753  f :     0.477219
      f+1     :     0.052580
      f-1     :     0.056546
      f+2     :     0.057911
      f-2     :     0.069003
      f+3     :     0.098159
      f-3     :     0.055267
  1 H s       :     0.662654  s :     0.662654
      pz      :     0.041465  p :     0.139957
      px      :     0.035820
      py      :     0.062673
      dz2     :     0.004566  d :     0.026534
      dxz     :     0.002673
      dyz     :     0.007622
      dx2y2   :     0.005260
      dxy     :     0.006414
  2 H s       :     0.693943  s :     0.693943
      pz      :     0.053630  p :     0.151219
      px      :     0.048426
      py      :     0.049163
      dz2     :     0.006527  d :     0.028315
      dxz     :     0.005969
      dyz     :     0.005209
      dx2y2   :     0.004650
      dxy     :     0.005960
  3 C s       :     2.567586  s :     2.567586
      pz      :     0.872751  p :     2.598734
      px      :     0.858559
      py      :     0.867425
      dz2     :     0.185916  d :     0.868993
      dxz     :     0.143260
      dyz     :     0.225407
      dx2y2   :     0.186401
      dxy     :     0.128009
      f0      :     0.054304  f :     0.368963
      f+1     :     0.057830
      f-1     :     0.071359
      f+2     :     0.052016
      f-2     :     0.048525
      f+3     :     0.031080
      f-3     :     0.053850
  4 H s       :     0.643781  s :     0.643781
      pz      :     0.044028  p :     0.160880
      px      :     0.073994
      py      :     0.042858
      dz2     :     0.002686  d :     0.029812
      dxz     :     0.008805
      dyz     :     0.001646
      dx2y2   :     0.008442
      dxy     :     0.008232
  5 H s       :     0.652469  s :     0.652469
      pz      :     0.046524  p :     0.143376
      px      :     0.036366
      py      :     0.060485
      dz2     :     0.005529  d :     0.027296
      dxz     :     0.002414
      dyz     :     0.007935
      dx2y2   :     0.005287
      dxy     :     0.006131
  6 C s       :     2.556969  s :     2.556969
      pz      :     0.861654  p :     2.598273
      px      :     0.867611
      py      :     0.869009
      dz2     :     0.115826  d :     0.860331
      dxz     :     0.189776
      dyz     :     0.170673
      dx2y2   :     0.184271
      dxy     :     0.199785
      f0      :     0.031383  f :     0.355170
      f+1     :     0.030585
      f-1     :     0.068071
      f+2     :     0.044659
      f-2     :     0.051268
      f+3     :     0.057986
      f-3     :     0.071218
  7 H s       :     0.652161  s :     0.652161
      pz      :     0.065522  p :     0.177815
      px      :     0.062266
      py      :     0.050026
      dz2     :     0.009637  d :     0.036316
      dxz     :     0.009357
      dyz     :     0.006998
      dx2y2   :     0.004224
      dxy     :     0.006100
  8 H s       :     0.645453  s :     0.645453
      pz      :     0.057749  p :     0.148328
      px      :     0.047146
      py      :     0.043433
      dz2     :     0.008184  d :     0.028598
      dxz     :     0.007666
      dyz     :     0.006907
      dx2y2   :     0.002141
      dxy     :     0.003699
  9 C s       :     2.576374  s :     2.576374
      pz      :     0.792966  p :     2.535784
      px      :     0.876269
      py      :     0.866549
      dz2     :     0.203000  d :     1.019671
      dxz     :     0.159670
      dyz     :     0.271265
      dx2y2   :     0.195880
      dxy     :     0.189856
      f0      :     0.071084  f :     0.477522
      f+1     :     0.046810
      f-1     :     0.084299
      f+2     :     0.092159
      f-2     :     0.070517
      f+3     :     0.044033
      f-3     :     0.068621
 10 H s       :     0.676049  s :     0.676049
      pz      :     0.044985  p :     0.170809
      px      :     0.074950
      py      :     0.050874
      dz2     :     0.003714  d :     0.033770
      dxz     :     0.007355
      dyz     :     0.003047
      dx2y2   :     0.010218
      dxy     :     0.009436
 11 H s       :     0.654092  s :     0.654092
      pz      :     0.053908  p :     0.138345
      px      :     0.038549
      py      :     0.045888
      dz2     :     0.005442  d :     0.024066
      dxz     :     0.004933
      dyz     :     0.007140
      dx2y2   :     0.002325
      dxy     :     0.004226
 12 O s       :     3.113266  s :     3.113266
      pz      :     1.430378  p :     4.191657
      px      :     1.293484
      py      :     1.467795
      dz2     :     0.085669  d :     0.290135
      dxz     :     0.051662
      dyz     :     0.056457
      dx2y2   :     0.053916
      dxy     :     0.042432
      f0      :     0.012578  f :     0.067112
      f+1     :     0.010034
      f-1     :     0.010023
      f+2     :     0.012872
      f-2     :     0.009868
      f+3     :     0.007023
      f-3     :     0.004714
 13 H s       :     0.591731  s :     0.591731
      pz      :     0.099747  p :     0.381272
      px      :     0.177760
      py      :     0.103765
      dz2     :     0.009074  d :     0.109010
      dxz     :     0.034353
      dyz     :     0.001344
      dx2y2   :     0.028257
      dxy     :     0.035983
 14 O s       :     3.139383  s :     3.139383
      pz      :     1.349348  p :     4.208188
      px      :     1.343707
      py      :     1.515133
      dz2     :     0.044401  d :     0.301932
      dxz     :     0.085242
      dyz     :     0.040521
      dx2y2   :     0.068391
      dxy     :     0.063376
      f0      :     0.012465  f :     0.068539
      f+1     :     0.009270
      f-1     :     0.004461
      f+2     :     0.007410
      f-2     :     0.009829
      f+3     :     0.015996
      f-3     :     0.009109
 15 H s       :     0.564714  s :     0.564714
      pz      :     0.212109  p :     0.398650
      px      :     0.091575
      py      :     0.094966
      dz2     :     0.033146  d :     0.092327
      dxz     :     0.024000
      dyz     :     0.027319
      dx2y2   :     0.003992
      dxy     :     0.003870
 16 O s       :     3.173979  s :     3.173979
      pz      :     1.304025  p :     4.456658
      px      :     1.581225
      py      :     1.571408
      dz2     :     0.026101  d :     0.094185
      dxz     :     0.020761
      dyz     :     0.025290
      dx2y2   :     0.007026
      dxy     :     0.015008
      f0      :     0.002494  f :     0.017506
      f+1     :     0.005431
      f-1     :     0.002579
      f+2     :     0.000696
      f-2     :     0.004341
      f+3     :     0.000674
      f-3     :     0.001291
 17 H s       :     0.588504  s :     0.588504
      pz      :     0.148952  p :     0.423852
      px      :     0.124667
      py      :     0.150233
      dz2     :     0.021369  d :     0.092582
      dxz     :     0.018907
      dyz     :     0.020819
      dx2y2   :     0.017211
      dxy     :     0.014276
 18 H s       :     0.634841  s :     0.634841
      pz      :     0.165388  p :     0.398873
      px      :     0.124409
      py      :     0.109077
      dz2     :     0.029850  d :     0.101764
      dxz     :     0.032139
      dyz     :     0.031195
      dx2y2   :     0.004815
      dxy     :     0.003765
 19 O s       :     3.178161  s :     3.178161
      pz      :     1.356783  p :     4.400059
      px      :     1.478180
      py      :     1.565097
      dz2     :     0.038356  d :     0.125958
      dxz     :     0.026933
      dyz     :     0.017253
      dx2y2   :     0.022301
      dxy     :     0.021115
      f0      :     0.008589  f :     0.024196
      f+1     :     0.004072
      f-1     :     0.001448
      f+2     :     0.002375
      f-2     :     0.002033
      f+3     :     0.002430
      f-3     :     0.003250
 20 H s       :     0.594131  s :     0.594131
      pz      :     0.246442  p :     0.455090
      px      :     0.104286
      py      :     0.104362
      dz2     :     0.031305  d :     0.097708
      dxz     :     0.032230
      dyz     :     0.032472
      dx2y2   :     0.000851
      dxy     :     0.000850
 21 H s       :     0.599892  s :     0.599892
      pz      :     0.110699  p :     0.450354
      px      :     0.182776
      py      :     0.156879
      dz2     :     0.015441  d :     0.101128
      dxz     :     0.017422
      dyz     :     0.011748
      dx2y2   :     0.031660
      dxy     :     0.024856
 22 O s       :     3.169116  s :     3.169116
      pz      :     1.506060  p :     4.382176
      px      :     1.492760
      py      :     1.383356
      dz2     :     0.020882  d :     0.134831
      dxz     :     0.018486
      dyz     :     0.034894
      dx2y2   :     0.030419
      dxy     :     0.030150
      f0      :     0.001311  f :     0.024774
      f+1     :     0.002919
      f-1     :     0.004840
      f+2     :     0.003636
      f-2     :     0.003390
      f+3     :     0.006488
      f-3     :     0.002189
 23 H s       :     0.622673  s :     0.622673
      pz      :     0.094436  p :     0.366067
      px      :     0.139615
      py      :     0.132015
      dz2     :     0.008904  d :     0.099851
      dxz     :     0.012409
      dyz     :     0.019423
      dx2y2   :     0.032236
      dxy     :     0.026879
 24 H s       :     0.593034  s :     0.593034
      pz      :     0.158542  p :     0.407005
      px      :     0.121470
      py      :     0.126993
      dz2     :     0.029367  d :     0.094331
      dxz     :     0.017928
      dyz     :     0.020923
      dx2y2   :     0.010898
      dxy     :     0.015215
 25 O s       :     3.177697  s :     3.177697
      pz      :     1.635027  p :     4.424835
      px      :     1.322957
      py      :     1.466851
      dz2     :     0.016345  d :     0.103973
      dxz     :     0.011917
      dyz     :     0.009426
      dx2y2   :     0.015862
      dxy     :     0.050422
      f0      :     0.001796  f :     0.021874
      f+1     :     0.001336
      f-1     :     0.002346
      f+2     :     0.000589
      f-2     :     0.003177
      f+3     :     0.006498
      f-3     :     0.006132
 26 H s       :     0.612777  s :     0.612777
      pz      :     0.137254  p :     0.438585
      px      :     0.156884
      py      :     0.144448
      dz2     :     0.015109  d :     0.104884
      dxz     :     0.022833
      dyz     :     0.013953
      dx2y2   :     0.026476
      dxy     :     0.026513
 27 H s       :     0.604182  s :     0.604182
      pz      :     0.120570  p :     0.432611
      px      :     0.134429
      py      :     0.177612
      dz2     :     0.008457  d :     0.101080
      dxz     :     0.017981
      dyz     :     0.018799
      dx2y2   :     0.031893
      dxy     :     0.023950
 28 O s       :     3.160754  s :     3.160754
      pz      :     1.499290  p :     4.403513
      px      :     1.521555
      py      :     1.382669
      dz2     :     0.004311  d :     0.107429
      dxz     :     0.025204
      dyz     :     0.046315
      dx2y2   :     0.008622
      dxy     :     0.022977
      f0      :     0.002618  f :     0.019983
      f+1     :     0.001991
      f-1     :     0.003630
      f+2     :     0.001370
      f-2     :     0.007645
      f+3     :     0.001524
      f-3     :     0.001204
 29 H s       :     0.627051  s :     0.627051
      pz      :     0.156923  p :     0.406853
      px      :     0.127309
      py      :     0.122621
      dz2     :     0.022665  d :     0.106017
      dxz     :     0.019595
      dyz     :     0.023645
      dx2y2   :     0.023249
      dxy     :     0.016863
 30 H s       :     0.618842  s :     0.618842
      pz      :     0.148565  p :     0.417943
      px      :     0.117769
      py      :     0.151609
      dz2     :     0.019325  d :     0.100982
      dxz     :     0.016612
      dyz     :     0.023965
      dx2y2   :     0.023010
      dxy     :     0.018070
 31 O s       :     3.182548  s :     3.182548
      pz      :     1.611567  p :     4.392930
      px      :     1.365716
      py      :     1.415646
      dz2     :     0.019197  d :     0.097624
      dxz     :     0.005417
      dyz     :     0.023304
      dx2y2   :     0.041943
      dxy     :     0.007763
      f0      :     0.001455  f :     0.022048
      f+1     :     0.002265
      f-1     :     0.004342
      f+2     :     0.001478
      f-2     :     0.000781
      f+3     :     0.007103
      f-3     :     0.004625
 32 H s       :     0.621790  s :     0.621790
      pz      :     0.114936  p :     0.376431
      px      :     0.085300
      py      :     0.176195
      dz2     :     0.010494  d :     0.101696
      dxz     :     0.002639
      dyz     :     0.033969
      dx2y2   :     0.029241
      dxy     :     0.025353
 33 H s       :     0.613330  s :     0.613330
      pz      :     0.109990  p :     0.379259
      px      :     0.181838
      py      :     0.087430
      dz2     :     0.008230  d :     0.098101
      dxz     :     0.034768
      dyz     :     0.000082
      dx2y2   :     0.025666
      dxy     :     0.029355
 34 O s       :     3.225132  s :     3.225132
      pz      :     1.588954  p :     4.553140
      px      :     1.444295
      py      :     1.519891
      dz2     :     0.003498  d :     0.067321
      dxz     :     0.008597
      dyz     :     0.019691
      dx2y2   :     0.029367
      dxy     :     0.006168
      f0      :     0.002068  f :     0.016266
      f+1     :     0.000954
      f-1     :     0.001141
      f+2     :     0.005163
      f-2     :     0.000275
      f+3     :     0.003894
      f-3     :     0.002771
 35 H s       :     0.613161  s :     0.613161
      pz      :     0.136387  p :     0.397639
      px      :     0.081903
      py      :     0.179349
      dz2     :     0.020647  d :     0.095655
      dxz     :     0.007758
      dyz     :     0.026840
      dx2y2   :     0.021455
      dxy     :     0.018954
 36 H s       :     0.614729  s :     0.614729
      pz      :     0.105100  p :     0.363037
      px      :     0.169169
      py      :     0.088767
      dz2     :     0.013459  d :     0.094903
      dxz     :     0.028235
      dyz     :     0.003384
      dx2y2   :     0.024206
      dxy     :     0.025618
 37 O s       :     3.185071  s :     3.185071
      pz      :     1.506309  p :     4.499653
      px      :     1.419872
      py      :     1.573472
      dz2     :     0.023385  d :     0.083171
      dxz     :     0.017628
      dyz     :     0.008577
      dx2y2   :     0.007343
      dxy     :     0.026239
      f0      :     0.000820  f :     0.017004
      f+1     :     0.004735
      f-1     :     0.003224
      f+2     :     0.000482
      f-2     :     0.002541
      f+3     :     0.002496
      f-3     :     0.002706
 38 H s       :     0.612470  s :     0.612470
      pz      :     0.098502  p :     0.444453
      px      :     0.148536
      py      :     0.197416
      dz2     :     0.008620  d :     0.101027
      dxz     :     0.017883
      dyz     :     0.014105
      dx2y2   :     0.035543
      dxy     :     0.024876
 39 H s       :     0.628855  s :     0.628855
      pz      :     0.203028  p :     0.444744
      px      :     0.115504
      py      :     0.126212
      dz2     :     0.036293  d :     0.107691
      dxz     :     0.024175
      dyz     :     0.025709
      dx2y2   :     0.009543
      dxy     :     0.011971
 40 O s       :     3.210041  s :     3.210041
      pz      :     1.330822  p :     4.528182
      px      :     1.678066
      py      :     1.519294
      dz2     :     0.021429  d :     0.070089
      dxz     :     0.003320
      dyz     :     0.033061
      dx2y2   :     0.008684
      dxy     :     0.003595
      f0      :     0.003685  f :     0.016861
      f+1     :     0.001237
      f-1     :     0.005076
      f+2     :     0.004216
      f-2     :     0.000624
      f+3     :     0.000462
      f-3     :     0.001561
 41 H s       :     0.613646  s :     0.613646
      pz      :     0.181422  p :     0.427058
      px      :     0.115874
      py      :     0.129762
      dz2     :     0.028770  d :     0.098802
      dxz     :     0.030235
      dyz     :     0.030974
      dx2y2   :     0.004090
      dxy     :     0.004732
 42 H s       :     0.612015  s :     0.612015
      pz      :     0.094756  p :     0.378428
      px      :     0.113606
      py      :     0.170066
      dz2     :     0.020122  d :     0.100762
      dxz     :     0.009957
      dyz     :     0.023715
      dx2y2   :     0.020786
      dxy     :     0.026181
 43 O s       :     3.240106  s :     3.240106
      pz      :     1.322979  p :     4.558651
      px      :     1.610322
      py      :     1.625350
      dz2     :     0.018306  d :     0.057827
      dxz     :     0.020121
      dyz     :     0.010001
      dx2y2   :     0.002383
      dxy     :     0.007016
      f0      :     0.002960  f :     0.015665
      f+1     :     0.004952
      f-1     :     0.001009
      f+2     :     0.000680
      f-2     :     0.004532
      f+3     :     0.000979
      f-3     :     0.000552
 44 H s       :     0.610929  s :     0.610929
      pz      :     0.147926  p :     0.357726
      px      :     0.111430
      py      :     0.098370
      dz2     :     0.027401  d :     0.092073
      dxz     :     0.029871
      dyz     :     0.027449
      dx2y2   :     0.004013
      dxy     :     0.003339
 45 H s       :     0.621043  s :     0.621043
      pz      :     0.094143  p :     0.354341
      px      :     0.130206
      py      :     0.129992
      dz2     :     0.018708  d :     0.091320
      dxz     :     0.017912
      dyz     :     0.016668
      dx2y2   :     0.020330
      dxy     :     0.017702
 46 O s       :     3.215572  s :     3.215572
      pz      :     1.631636  p :     4.538783
      px      :     1.310883
      py      :     1.596264
      dz2     :     0.008541  d :     0.067463
      dxz     :     0.015611
      dyz     :     0.002887
      dx2y2   :     0.015155
      dxy     :     0.025269
      f0      :     0.002096  f :     0.016653
      f+1     :     0.000206
      f-1     :     0.000794
      f+2     :     0.002754
      f-2     :     0.004865
      f+3     :     0.002448
      f-3     :     0.003490
 47 H s       :     0.618642  s :     0.618642
      pz      :     0.125489  p :     0.439031
      px      :     0.149168
      py      :     0.164374
      dz2     :     0.013526  d :     0.100068
      dxz     :     0.019486
      dyz     :     0.015750
      dx2y2   :     0.028696
      dxy     :     0.022610
 48 H s       :     0.616876  s :     0.616876
      pz      :     0.123367  p :     0.363093
      px      :     0.129539
      py      :     0.110187
      dz2     :     0.016155  d :     0.094968
      dxz     :     0.026676
      dyz     :     0.007525
      dx2y2   :     0.018781
      dxy     :     0.025831
 49 O s       :     3.205768  s :     3.205768
      pz      :     1.587760  p :     4.410123
      px      :     1.358862
      py      :     1.463501
      dz2     :     0.039655  d :     0.120003
      dxz     :     0.014044
      dyz     :     0.008431
      dx2y2   :     0.016373
      dxy     :     0.041499
      f0      :     0.004215  f :     0.023295
      f+1     :     0.002192
      f-1     :     0.002115
      f+2     :     0.001058
      f-2     :     0.002178
      f+3     :     0.007283
      f-3     :     0.004254
 50 H s       :     0.628422  s :     0.628422
      pz      :     0.132358  p :     0.415844
      px      :     0.160527
      py      :     0.122959
      dz2     :     0.016784  d :     0.104847
      dxz     :     0.026366
      dyz     :     0.010551
      dx2y2   :     0.022253
      dxy     :     0.028894
 51 H s       :     0.576273  s :     0.576273
      pz      :     0.082082  p :     0.307446
      px      :     0.088786
      py      :     0.136578
      dz2     :     0.008790  d :     0.080240
      dxz     :     0.009737
      dyz     :     0.015992
      dx2y2   :     0.023835
      dxy     :     0.021886
 52 O s       :     3.194015  s :     3.194015
      pz      :     1.382435  p :     4.500813
      px      :     1.616925
      py      :     1.501453
      dz2     :     0.016313  d :     0.069523
      dxz     :     0.020033
      dyz     :     0.018255
      dx2y2   :     0.013892
      dxy     :     0.001029
      f0      :     0.002831  f :     0.014380
      f+1     :     0.004115
      f-1     :     0.000244
      f+2     :     0.003841
      f-2     :     0.000993
      f+3     :     0.000420
      f-3     :     0.001937
 53 H s       :     0.620631  s :     0.620631
      pz      :     0.095102  p :     0.360813
      px      :     0.102513
      py      :     0.163197
      dz2     :     0.018073  d :     0.094752
      dxz     :     0.009228
      dyz     :     0.023244
      dx2y2   :     0.020855
      dxy     :     0.023352
 54 H s       :     0.615879  s :     0.615879
      pz      :     0.186313  p :     0.418647
      px      :     0.140664
      py      :     0.091670
      dz2     :     0.032183  d :     0.098647
      dxz     :     0.029205
      dyz     :     0.024036
      dx2y2   :     0.007541
      dxy     :     0.005682
 55 O s       :     3.182981  s :     3.182981
      pz      :     1.364070  p :     4.432659
      px      :     1.604814
      py      :     1.463775
      dz2     :     0.040766  d :     0.084962
      dxz     :     0.008734
      dyz     :     0.014444
      dx2y2   :     0.005919
      dxy     :     0.015100
      f0      :     0.007141  f :     0.019539
      f+1     :     0.002165
      f-1     :     0.004131
      f+2     :     0.000547
      f-2     :     0.001461
      f+3     :     0.003258
      f-3     :     0.000835
 56 H s       :     0.605607  s :     0.605607
      pz      :     0.086739  p :     0.378180
      px      :     0.129740
      py      :     0.161701
      dz2     :     0.013257  d :     0.101100
      dxz     :     0.007162
      dyz     :     0.021496
      dx2y2   :     0.030558
      dxy     :     0.028626
 57 H s       :     0.618803  s :     0.618803
      pz      :     0.212420  p :     0.447217
      px      :     0.123557
      py      :     0.111241
      dz2     :     0.032063  d :     0.108087
      dxz     :     0.038764
      dyz     :     0.036213
      dx2y2   :     0.000701
      dxy     :     0.000347
 58 O s       :     3.193622  s :     3.193622
      pz      :     1.484264  p :     4.449708
      px      :     1.315677
      py      :     1.649767
      dz2     :     0.016593  d :     0.086527
      dxz     :     0.030289
      dyz     :     0.010051
      dx2y2   :     0.023750
      dxy     :     0.005844
      f0      :     0.003168  f :     0.019235
      f+1     :     0.006665
      f-1     :     0.000807
      f+2     :     0.004560
      f-2     :     0.000592
      f+3     :     0.001983
      f-3     :     0.001459
 59 H s       :     0.626812  s :     0.626812
      pz      :     0.171558  p :     0.393242
      px      :     0.099130
      py      :     0.122554
      dz2     :     0.034151  d :     0.104526
      dxz     :     0.023388
      dyz     :     0.026564
      dx2y2   :     0.009148
      dxy     :     0.011276
 60 H s       :     0.595181  s :     0.595181
      pz      :     0.119130  p :     0.449864
      px      :     0.214050
      py      :     0.116685
      dz2     :     0.010516  d :     0.098559
      dxz     :     0.030671
      dyz     :     0.004741
      dx2y2   :     0.019843
      dxy     :     0.032788
 61 O s       :     3.232460  s :     3.232460
      pz      :     1.549651  p :     4.468741
      px      :     1.566843
      py      :     1.352247
      dz2     :     0.010850  d :     0.089957
      dxz     :     0.019506
      dyz     :     0.019932
      dx2y2   :     0.011704
      dxy     :     0.027964
      f0      :     0.000926  f :     0.019538
      f+1     :     0.002130
      f-1     :     0.003499
      f+2     :     0.002067
      f-2     :     0.004688
      f+3     :     0.004932
      f-3     :     0.001296
 62 H s       :     0.613818  s :     0.613818
      pz      :     0.101223  p :     0.362058
      px      :     0.131893
      py      :     0.128942
      dz2     :     0.008553  d :     0.095369
      dxz     :     0.008946
      dyz     :     0.022849
      dx2y2   :     0.027700
      dxy     :     0.027321
 63 H s       :     0.604857  s :     0.604857
      pz      :     0.148689  p :     0.394640
      px      :     0.132460
      py      :     0.113491
      dz2     :     0.025239  d :     0.088729
      dxz     :     0.016673
      dyz     :     0.019015
      dx2y2   :     0.012694
      dxy     :     0.015108
 64 O s       :     3.142459  s :     3.142459
      pz      :     1.521083  p :     4.422507
      px      :     1.532189
      py      :     1.369235
      dz2     :     0.020639  d :     0.091183
      dxz     :     0.015358
      dyz     :     0.021332
      dx2y2   :     0.022130
      dxy     :     0.011724
      f0      :     0.002377  f :     0.017694
      f+1     :     0.001809
      f-1     :     0.002552
      f+2     :     0.003490
      f-2     :     0.003288
      f+3     :     0.000598
      f-3     :     0.003581
 65 H s       :     0.625290  s :     0.625290
      pz      :     0.160630  p :     0.402688
      px      :     0.145642
      py      :     0.096416
      dz2     :     0.027346  d :     0.103619
      dxz     :     0.023268
      dyz     :     0.016428
      dx2y2   :     0.021641
      dxy     :     0.014937
 66 H s       :     0.635456  s :     0.635456
      pz      :     0.130658  p :     0.455917
      px      :     0.118309
      py      :     0.206949
      dz2     :     0.010780  d :     0.113229
      dxz     :     0.003659
      dyz     :     0.036699
      dx2y2   :     0.027219
      dxy     :     0.034873
 67 O s       :     3.187415  s :     3.187415
      pz      :     1.448747  p :     4.432568
      px      :     1.460180
      py      :     1.523642
      dz2     :     0.028654  d :     0.104352
      dxz     :     0.016512
      dyz     :     0.012563
      dx2y2   :     0.004937
      dxy     :     0.041686
      f0      :     0.003973  f :     0.017508
      f+1     :     0.004498
      f-1     :     0.002491
      f+2     :     0.000235
      f-2     :     0.001438
      f+3     :     0.002194
      f-3     :     0.002679
 68 H s       :     0.610447  s :     0.610447
      pz      :     0.169544  p :     0.357228
      px      :     0.092465
      py      :     0.095219
      dz2     :     0.034017  d :     0.095019
      dxz     :     0.025277
      dyz     :     0.025759
      dx2y2   :     0.005169
      dxy     :     0.004797
 69 H s       :     0.612085  s :     0.612085
      pz      :     0.089279  p :     0.371983
      px      :     0.147554
      py      :     0.135150
      dz2     :     0.008059  d :     0.100173
      dxz     :     0.018819
      dyz     :     0.011881
      dx2y2   :     0.035617
      dxy     :     0.025798
 70 O s       :     3.162731  s :     3.162731
      pz      :     1.535512  p :     4.378252
      px      :     1.365491
      py      :     1.477248
      dz2     :     0.005039  d :     0.095959
      dxz     :     0.012761
      dyz     :     0.035065
      dx2y2   :     0.015906
      dxy     :     0.027187
      f0      :     0.002478  f :     0.019548
      f+1     :     0.001273
      f-1     :     0.001067
      f+2     :     0.002001
      f-2     :     0.004540
      f+3     :     0.003393
      f-3     :     0.004797
 71 H s       :     0.638990  s :     0.638990
      pz      :     0.130023  p :     0.400910
      px      :     0.112524
      py      :     0.158363
      dz2     :     0.021032  d :     0.109491
      dxz     :     0.014988
      dyz     :     0.022720
      dx2y2   :     0.027553
      dxy     :     0.023198
 72 H s       :     0.621677  s :     0.621677
      pz      :     0.110883  p :     0.367717
      px      :     0.136228
      py      :     0.120606
      dz2     :     0.015199  d :     0.099518
      dxz     :     0.022295
      dyz     :     0.011577
      dx2y2   :     0.023705
      dxy     :     0.026742
 73 O s       :     3.166873  s :     3.166873
      pz      :     1.502959  p :     4.395132
      px      :     1.491566
      py      :     1.400607
      dz2     :     0.006050  d :     0.094540
      dxz     :     0.020399
      dyz     :     0.025180
      dx2y2   :     0.007410
      dxy     :     0.035502
      f0      :     0.002933  f :     0.019136
      f+1     :     0.000394
      f-1     :     0.001287
      f+2     :     0.001546
      f-2     :     0.006280
      f+3     :     0.002755
      f-3     :     0.003941
 74 H s       :     0.630529  s :     0.630529
      pz      :     0.117260  p :     0.388652
      px      :     0.160062
      py      :     0.111329
      dz2     :     0.018385  d :     0.106062
      dxz     :     0.022990
      dyz     :     0.013074
      dx2y2   :     0.027830
      dxy     :     0.023783
 75 H s       :     0.623279  s :     0.623279
      pz      :     0.123463  p :     0.381232
      px      :     0.122099
      py      :     0.135671
      dz2     :     0.022257  d :     0.099685
      dxz     :     0.015297
      dyz     :     0.020426
      dx2y2   :     0.019521
      dxy     :     0.022185
 76 O s       :     3.151969  s :     3.151969
      pz      :     1.521751  p :     4.439551
      px      :     1.436975
      py      :     1.480825
      dz2     :     0.006661  d :     0.090031
      dxz     :     0.031878
      dyz     :     0.023064
      dx2y2   :     0.005106
      dxy     :     0.023322
      f0      :     0.002630  f :     0.017251
      f+1     :     0.002843
      f-1     :     0.002189
      f+2     :     0.000397
      f-2     :     0.006406
      f+3     :     0.001402
      f-3     :     0.001384
 77 H s       :     0.618190  s :     0.618190
      pz      :     0.183852  p :     0.462437
      px      :     0.143992
      py      :     0.134593
      dz2     :     0.025650  d :     0.107588
      dxz     :     0.023856
      dyz     :     0.020853
      dx2y2   :     0.021952
      dxy     :     0.015276
 78 H s       :     0.640081  s :     0.640081
      pz      :     0.138735  p :     0.400591
      px      :     0.126851
      py      :     0.135005
      dz2     :     0.018030  d :     0.107759
      dxz     :     0.021002
      dyz     :     0.020373
      dx2y2   :     0.029462
      dxy     :     0.018891
 79 O s       :     3.225916  s :     3.225916
      pz      :     1.337746  p :     4.489799
      px      :     1.628773
      py      :     1.523280
      dz2     :     0.012870  d :     0.081142
      dxz     :     0.009692
      dyz     :     0.039522
      dx2y2   :     0.005523
      dxy     :     0.013535
      f0      :     0.001687  f :     0.018105
      f+1     :     0.000466
      f-1     :     0.006405
      f+2     :     0.004416
      f-2     :     0.003131
      f+3     :     0.001110
      f-3     :     0.000889
 80 H s       :     0.610689  s :     0.610689
      pz      :     0.155865  p :     0.421607
      px      :     0.107394
      py      :     0.158348
      dz2     :     0.024968  d :     0.095296
      dxz     :     0.020955
      dyz     :     0.027204
      dx2y2   :     0.010256
      dxy     :     0.011914
 81 H s       :     0.598774  s :     0.598774
      pz      :     0.104825  p :     0.355336
      px      :     0.110332
      py      :     0.140178
      dz2     :     0.021243  d :     0.093060
      dxz     :     0.015457
      dyz     :     0.023115
      dx2y2   :     0.016351
      dxy     :     0.016893
 82 O s       :     3.203873  s :     3.203873
      pz      :     1.428235  p :     4.532358
      px      :     1.437589
      py      :     1.666534
      dz2     :     0.025077  d :     0.072051
      dxz     :     0.014610
      dyz     :     0.004921
      dx2y2   :     0.022268
      dxy     :     0.005175
      f0      :     0.003792  f :     0.016104
      f+1     :     0.003154
      f-1     :     0.003066
      f+2     :     0.001001
      f-2     :     0.000937
      f+3     :     0.002259
      f-3     :     0.001894
 83 H s       :     0.615947  s :     0.615947
      pz      :     0.103886  p :     0.486809
      px      :     0.257340
      py      :     0.125584
      dz2     :     0.011601  d :     0.103461
      dxz     :     0.027974
      dyz     :     0.002567
      dx2y2   :     0.027136
      dxy     :     0.034183
 84 H s       :     0.612587  s :     0.612587
      pz      :     0.165518  p :     0.360700
      px      :     0.081465
      py      :     0.113717
      dz2     :     0.033851  d :     0.094798
      dxz     :     0.023387
      dyz     :     0.030256
      dx2y2   :     0.004042
      dxy     :     0.003263
 85 O s       :     3.188818  s :     3.188818
      pz      :     1.556007  p :     4.434272
      px      :     1.537270
      py      :     1.340995
      dz2     :     0.018364  d :     0.080848
      dxz     :     0.015066
      dyz     :     0.012162
      dx2y2   :     0.005436
      dxy     :     0.029819
      f0      :     0.001939  f :     0.018524
      f+1     :     0.002233
      f-1     :     0.002493
      f+2     :     0.000226
      f-2     :     0.004108
      f+3     :     0.005199
      f-3     :     0.002326
 86 H s       :     0.617454  s :     0.617454
      pz      :     0.102476  p :     0.368043
      px      :     0.133231
      py      :     0.132336
      dz2     :     0.009658  d :     0.097231
      dxz     :     0.011011
      dyz     :     0.021469
      dx2y2   :     0.027397
      dxy     :     0.027697
 87 H s       :     0.623110  s :     0.623110
      pz      :     0.131372  p :     0.380039
      px      :     0.138179
      py      :     0.110487
      dz2     :     0.022135  d :     0.102082
      dxz     :     0.018210
      dyz     :     0.018295
      dx2y2   :     0.021410
      dxy     :     0.022032
 88 O s       :     3.210124  s :     3.210124
      pz      :     1.584380  p :     4.502192
      px      :     1.604354
      py      :     1.313459
      dz2     :     0.007188  d :     0.073516
      dxz     :     0.002879
      dyz     :     0.025363
      dx2y2   :     0.013137
      dxy     :     0.024949
      f0      :     0.001733  f :     0.016014
      f+1     :     0.000637
      f-1     :     0.001660
      f+2     :     0.003382
      f-2     :     0.004218
      f+3     :     0.002957
      f-3     :     0.001426
 89 H s       :     0.619727  s :     0.619727
      pz      :     0.121662  p :     0.458602
      px      :     0.160461
      py      :     0.176479
      dz2     :     0.011436  d :     0.101657
      dxz     :     0.012776
      dyz     :     0.024063
      dx2y2   :     0.029061
      dxy     :     0.024320
 90 H s       :     0.610813  s :     0.610813
      pz      :     0.133909  p :     0.357691
      px      :     0.102506
      py      :     0.121275
      dz2     :     0.020514  d :     0.092405
      dxz     :     0.010270
      dyz     :     0.025626
      dx2y2   :     0.014889
      dxy     :     0.021106
 91 O s       :     3.197307  s :     3.197307
      pz      :     1.462724  p :     4.458112
      px      :     1.629862
      py      :     1.365526
      dz2     :     0.025749  d :     0.103333
      dxz     :     0.010824
      dyz     :     0.036829
      dx2y2   :     0.011310
      dxy     :     0.018621
      f0      :     0.004269  f :     0.019779
      f+1     :     0.001167
      f-1     :     0.006203
      f+2     :     0.002549
      f-2     :     0.002407
      f+3     :     0.001987
      f-3     :     0.001196
 92 H s       :     0.622232  s :     0.622232
      pz      :     0.121075  p :     0.393033
      px      :     0.122430
      py      :     0.149528
      dz2     :     0.011888  d :     0.104693
      dxz     :     0.009664
      dyz     :     0.028947
      dx2y2   :     0.025213
      dxy     :     0.028982
 93 H s       :     0.607939  s :     0.607939
      pz      :     0.159132  p :     0.357399
      px      :     0.104967
      py      :     0.093300
      dz2     :     0.030524  d :     0.095514
      dxz     :     0.022897
      dyz     :     0.023541
      dx2y2   :     0.009066
      dxy     :     0.009486
 94 O s       :     3.253083  s :     3.253083
      pz      :     1.472578  p :     4.543479
      px      :     1.577321
      py      :     1.493580
      dz2     :     0.012234  d :     0.061085
      dxz     :     0.015191
      dyz     :     0.012971
      dx2y2   :     0.002531
      dxy     :     0.018158
      f0      :     0.001602  f :     0.017085
      f+1     :     0.004314
      f-1     :     0.001877
      f+2     :     0.000454
      f-2     :     0.004588
      f+3     :     0.002762
      f-3     :     0.001487
 95 H s       :     0.620052  s :     0.620052
      pz      :     0.083512  p :     0.340319
      px      :     0.129725
      py      :     0.127081
      dz2     :     0.012442  d :     0.086059
      dxz     :     0.011625
      dyz     :     0.014334
      dx2y2   :     0.024600
      dxy     :     0.023058
 96 H s       :     0.612739  s :     0.612739
      pz      :     0.175348  p :     0.405842
      px      :     0.125273
      py      :     0.105221
      dz2     :     0.029132  d :     0.091794
      dxz     :     0.024708
      dyz     :     0.019200
      dx2y2   :     0.008851
      dxy     :     0.009902
 97 O s       :     3.193924  s :     3.193924
      pz      :     1.359933  p :     4.415241
      px      :     1.453734
      py      :     1.601574
      dz2     :     0.030379  d :     0.100099
      dxz     :     0.020017
      dyz     :     0.009867
      dx2y2   :     0.015918
      dxy     :     0.023918
      f0      :     0.006722  f :     0.022218
      f+1     :     0.004671
      f-1     :     0.000923
      f+2     :     0.001738
      f-2     :     0.002533
      f+3     :     0.000758
      f-3     :     0.004873
 98 H s       :     0.634233  s :     0.634233
      pz      :     0.169489  p :     0.398014
      px      :     0.111604
      py      :     0.116921
      dz2     :     0.032938  d :     0.107708
      dxz     :     0.035321
      dyz     :     0.035539
      dx2y2   :     0.001623
      dxy     :     0.002287
 99 H s       :     0.604603  s :     0.604603
      pz      :     0.086391  p :     0.359736
      px      :     0.149965
      py      :     0.123381
      dz2     :     0.014858  d :     0.089119
      dxz     :     0.016899
      dyz     :     0.009011
      dx2y2   :     0.025619
      dxy     :     0.022732
100 O s       :     3.250140  s :     3.250140
      pz      :     1.618445  p :     4.573402
      px      :     1.549128
      py      :     1.405829
      dz2     :     0.010924  d :     0.074594
      dxz     :     0.016944
      dyz     :     0.005651
      dx2y2   :     0.023832
      dxy     :     0.017242
      f0      :     0.000535  f :     0.015707
      f+1     :     0.002002
      f-1     :     0.002155
      f+2     :     0.003875
      f-2     :     0.001628
      f+3     :     0.001577
      f-3     :     0.003935
101 H s       :     0.613397  s :     0.613397
      pz      :     0.089934  p :     0.340255
      px      :     0.084544
      py      :     0.165777
      dz2     :     0.007930  d :     0.085789
      dxz     :     0.001369
      dyz     :     0.025883
      dx2y2   :     0.025752
      dxy     :     0.024856
102 H s       :     0.611922  s :     0.611922
      pz      :     0.137537  p :     0.389345
      px      :     0.157812
      py      :     0.093996
      dz2     :     0.022493  d :     0.091617
      dxz     :     0.025148
      dyz     :     0.010449
      dx2y2   :     0.019431
      dxy     :     0.014096
103 O s       :     3.199610  s :     3.199610
      pz      :     1.410211  p :     4.445895
      px      :     1.509907
      py      :     1.525777
      dz2     :     0.008072  d :     0.113530
      dxz     :     0.032817
      dyz     :     0.043712
      dx2y2   :     0.009221
      dxy     :     0.019707
      f0      :     0.002144  f :     0.018670
      f+1     :     0.001141
      f-1     :     0.003348
      f+2     :     0.002834
      f-2     :     0.006010
      f+3     :     0.001093
      f-3     :     0.002101
104 H s       :     0.631301  s :     0.631301
      pz      :     0.115231  p :     0.380499
      px      :     0.142446
      py      :     0.122821
      dz2     :     0.023424  d :     0.101617
      dxz     :     0.020282
      dyz     :     0.017771
      dx2y2   :     0.020077
      dxy     :     0.020063
105 H s       :     0.589305  s :     0.589305
      pz      :     0.186409  p :     0.451145
      px      :     0.094203
      py      :     0.170533
      dz2     :     0.023522  d :     0.089679
      dxz     :     0.014627
      dyz     :     0.024435
      dx2y2   :     0.013590
      dxy     :     0.013505
106 O s       :     3.228505  s :     3.228505
      pz      :     1.537231  p :     4.557016
      px      :     1.439500
      py      :     1.580284
      dz2     :     0.012389  d :     0.078963
      dxz     :     0.012132
      dyz     :     0.017367
      dx2y2   :     0.028553
      dxy     :     0.008522
      f0      :     0.000691  f :     0.015276
      f+1     :     0.002437
      f-1     :     0.002758
      f+2     :     0.003980
      f-2     :     0.000566
      f+3     :     0.003774
      f-3     :     0.001070
107 H s       :     0.617682  s :     0.617682
      pz      :     0.141052  p :     0.355643
      px      :     0.077105
      py      :     0.137486
      dz2     :     0.026680  d :     0.091382
      dxz     :     0.013085
      dyz     :     0.024738
      dx2y2   :     0.014976
      dxy     :     0.011903
108 H s       :     0.589192  s :     0.589192
      pz      :     0.101443  p :     0.481041
      px      :     0.288550
      py      :     0.091047
      dz2     :     0.010465  d :     0.090630
      dxz     :     0.026565
      dyz     :     0.001809
      dx2y2   :     0.025972
      dxy     :     0.025818
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
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 


                      *****************************
                      * 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      6.4090     6.0000    -0.4090     3.6949     3.6949     0.0000
  1 H      0.8329     1.0000     0.1671     0.9700     0.9700    -0.0000
  2 H      0.7851     1.0000     0.2149     0.9227     0.9227     0.0000
  3 C      5.9085     6.0000     0.0915     2.9586     2.9586    -0.0000
  4 H      0.8493     1.0000     0.1507     1.0413     1.0413    -0.0000
  5 H      0.8249     1.0000     0.1751     0.9854     0.9854    -0.0000
  6 C      6.4765     6.0000    -0.4765     4.1867     4.1867    -0.0000
  7 H      0.7873     1.0000     0.2127     0.9592     0.9592    -0.0000
  8 H      0.8465     1.0000     0.1535     0.9709     0.9709    -0.0000
  9 C      6.0832     6.0000    -0.0832     3.5346     3.5346     0.0000
 10 H      0.7598     1.0000     0.2402     0.9530     0.9530     0.0000
 11 H      0.7533     1.0000     0.2467     0.8812     0.8812     0.0000
 12 O      8.4568     8.0000    -0.4568     1.7528     1.7528     0.0000
 13 H      0.8740     1.0000     0.1260     1.0737     1.0737    -0.0000
 14 O      8.6909     8.0000    -0.6909     1.9915     1.9915    -0.0000
 15 H      0.6857     1.0000     0.3143     0.8938     0.8938     0.0000
 16 O      8.5954     8.0000    -0.5954     1.8964     1.8964     0.0000
 17 H      0.6263     1.0000     0.3737     0.8755     0.8755    -0.0000
 18 H      0.7875     1.0000     0.2125     1.0105     1.0105     0.0000
 19 O      8.6433     8.0000    -0.6433     2.0593     2.0593    -0.0000
 20 H      0.6865     1.0000     0.3135     0.9239     0.9239    -0.0000
 21 H      0.6936     1.0000     0.3064     0.9514     0.9514     0.0000
 22 O      8.5306     8.0000    -0.5306     2.0648     2.0648     0.0000
 23 H      0.7879     1.0000     0.2121     0.9903     0.9903     0.0000
 24 H      0.6407     1.0000     0.3593     0.8792     0.8792     0.0000
 25 O      8.5519     8.0000    -0.5519     2.0390     2.0390    -0.0000
 26 H      0.7508     1.0000     0.2492     0.9511     0.9511    -0.0000
 27 H      0.7505     1.0000     0.2495     0.9839     0.9839    -0.0000
 28 O      8.4275     8.0000    -0.4275     2.0021     2.0021     0.0000
 29 H      0.7962     1.0000     0.2038     0.9993     0.9993     0.0000
 30 H      0.7810     1.0000     0.2190     1.0058     1.0058     0.0000
 31 O      8.4634     8.0000    -0.4634     1.9919     1.9919    -0.0000
 32 H      0.7447     1.0000     0.2553     0.9540     0.9540     0.0000
 33 H      0.7657     1.0000     0.2343     0.9869     0.9869     0.0000
 34 O      8.6353     8.0000    -0.6353     1.8595     1.8595    -0.0000
 35 H      0.6898     1.0000     0.3102     0.9516     0.9516    -0.0000
 36 H      0.6841     1.0000     0.3159     0.9562     0.9562    -0.0000
 37 O      8.4702     8.0000    -0.4702     1.9336     1.9336    -0.0000
 38 H      0.7744     1.0000     0.2256     1.0222     1.0222     0.0000
 39 H      0.7869     1.0000     0.2131     1.0321     1.0321    -0.0000
 40 O      8.6512     8.0000    -0.6512     1.8746     1.8746     0.0000
 41 H      0.7096     1.0000     0.2904     0.9902     0.9902     0.0000
 42 H      0.6526     1.0000     0.3474     0.9267     0.9267     0.0000
 43 O      8.6532     8.0000    -0.6532     1.8345     1.8345    -0.0000
 44 H      0.6436     1.0000     0.3564     0.8947     0.8947     0.0000
 45 H      0.6946     1.0000     0.3054     0.9796     0.9796    -0.0000
 46 O      8.6160     8.0000    -0.6160     1.8661     1.8661    -0.0000
 47 H      0.7097     1.0000     0.2903     0.9769     0.9769     0.0000
 48 H      0.6850     1.0000     0.3150     0.9584     0.9584     0.0000
 49 O      8.6611     8.0000    -0.6611     1.9637     1.9637    -0.0000
 50 H      0.7024     1.0000     0.2976     0.9191     0.9191    -0.0000
 51 H      0.6022     1.0000     0.3978     0.8584     0.8584    -0.0000
 52 O      8.5953     8.0000    -0.5953     1.8617     1.8617     0.0000
 53 H      0.6948     1.0000     0.3052     0.9547     0.9547     0.0000
 54 H      0.7007     1.0000     0.2993     0.9357     0.9357     0.0000
 55 O      8.5993     8.0000    -0.5993     1.9024     1.9024     0.0000
 56 H      0.6497     1.0000     0.3503     0.8776     0.8776    -0.0000
 57 H      0.7525     1.0000     0.2475     0.9752     0.9752     0.0000
 58 O      8.5551     8.0000    -0.5551     1.9309     1.9309    -0.0000
 59 H      0.7513     1.0000     0.2487     0.9792     0.9792    -0.0000
 60 H      0.6998     1.0000     0.3002     0.9459     0.9459    -0.0000
 61 O      8.5344     8.0000    -0.5344     1.8596     1.8596     0.0000
 62 H      0.6965     1.0000     0.3035     0.9376     0.9376     0.0000
 63 H      0.7578     1.0000     0.2422     0.9941     0.9941    -0.0000
 64 O      8.4723     8.0000    -0.4723     1.9291     1.9291    -0.0000
 65 H      0.7756     1.0000     0.2244     1.0246     1.0246    -0.0000
 66 H      0.7642     1.0000     0.2358     0.9794     0.9794     0.0000
 67 O      8.5960     8.0000    -0.5960     1.9097     1.9097    -0.0000
 68 H      0.6713     1.0000     0.3287     0.9185     0.9185     0.0000
 69 H      0.6748     1.0000     0.3252     0.9162     0.9162     0.0000
 70 O      8.3961     8.0000    -0.3961     2.0050     2.0050     0.0000
 71 H      0.8201     1.0000     0.1799     1.0119     1.0119    -0.0000
 72 H      0.7504     1.0000     0.2496     0.9707     0.9707    -0.0000
 73 O      8.3938     8.0000    -0.3938     2.0400     2.0400    -0.0000
 74 H      0.8004     1.0000     0.1996     1.0087     1.0087    -0.0000
 75 H      0.7665     1.0000     0.2335     1.0064     1.0064     0.0000
 76 O      8.4825     8.0000    -0.4825     2.0246     2.0246    -0.0000
 77 H      0.7476     1.0000     0.2524     0.9828     0.9828     0.0000
 78 H      0.8244     1.0000     0.1756     1.0267     1.0267     0.0000
 79 O      8.6378     8.0000    -0.6378     1.8816     1.8816     0.0000
 80 H      0.7098     1.0000     0.2902     0.9661     0.9661     0.0000
 81 H      0.6464     1.0000     0.3536     0.9121     0.9121    -0.0000
 82 O      8.6245     8.0000    -0.6245     1.8707     1.8707     0.0000
 83 H      0.7185     1.0000     0.2815     1.0160     1.0160    -0.0000
 84 H      0.6661     1.0000     0.3339     0.9299     0.9299     0.0000
 85 O      8.5232     8.0000    -0.5232     1.9144     1.9144    -0.0000
 86 H      0.7200     1.0000     0.2800     0.9458     0.9458    -0.0000
 87 H      0.7343     1.0000     0.2657     0.9775     0.9775    -0.0000
 88 O      8.6478     8.0000    -0.6478     1.7916     1.7916    -0.0000
 89 H      0.7298     1.0000     0.2702     0.9700     0.9700    -0.0000
 90 H      0.6226     1.0000     0.3774     0.8806     0.8806     0.0000
 91 O      8.5447     8.0000    -0.5447     1.9233     1.9233     0.0000
 92 H      0.7486     1.0000     0.2514     1.0080     1.0080    -0.0000
 93 H      0.7151     1.0000     0.2849     0.9419     0.9419     0.0000
 94 O      8.6241     8.0000    -0.6241     1.7896     1.7896    -0.0000
 95 H      0.6714     1.0000     0.3286     0.9063     0.9063    -0.0000
 96 H      0.7037     1.0000     0.2963     0.9098     0.9098    -0.0000
 97 O      8.4707     8.0000    -0.4707     1.9666     1.9666    -0.0000
 98 H      0.7705     1.0000     0.2295     0.9929     0.9929     0.0000
 99 H      0.7257     1.0000     0.2743     0.9856     0.9856    -0.0000
100 O      8.6636     8.0000    -0.6636     1.7748     1.7748    -0.0000
101 H      0.6515     1.0000     0.3485     0.9094     0.9094    -0.0000
102 H      0.6871     1.0000     0.3129     0.9624     0.9624    -0.0000
103 O      8.5353     8.0000    -0.5353     2.0021     2.0021    -0.0000
104 H      0.7776     1.0000     0.2224     0.9856     0.9856     0.0000
105 H      0.7073     1.0000     0.2927     0.9731     0.9731    -0.0000
106 O      8.7196     8.0000    -0.7196     1.8253     1.8253     0.0000
107 H      0.6544     1.0000     0.3456     0.9203     0.9203    -0.0000
108 H      0.6564     1.0000     0.3436     0.9672     0.9672     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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382 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
383 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
384 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
385 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
386 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
387 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
388 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
389 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
390 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
391 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
392 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
393 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
394 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
395 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
396 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0274 B(  0-C ,  2-H ) :   0.9822 B(  0-C ,  3-C ) :   0.5583 
B(  0-C ,  6-C ) :   0.1866 B(  0-C , 14-O ) :   0.8926 B(  3-C ,  4-H ) :   0.9522 
B(  3-C ,  5-H ) :   0.9849 B(  3-C ,  6-C ) :   0.7911 B(  3-C ,  9-C ) :   0.1037 
B(  6-C ,  7-H ) :   1.0261 B(  6-C ,  8-H ) :   1.0206 B(  6-C ,  9-C ) :   0.8318 
B(  9-C , 10-H ) :   0.9585 B(  9-C , 11-H ) :   0.9526 B(  9-C , 12-O ) :   0.7310 
B(  9-C , 76-O ) :  -0.1027 B( 12-O , 13-H ) :   0.9804 B( 14-O , 15-H ) :   0.9596 
B( 14-O , 85-O ) :   0.1505 B( 16-O , 17-H ) :   0.8093 B( 16-O , 18-H ) :   0.9600 
B( 19-O , 20-H ) :   0.9061 B( 19-O , 21-H ) :   0.8832 B( 22-O , 23-H ) :   0.9622 
B( 22-O , 24-H ) :   0.8529 B( 25-O , 26-H ) :   0.9565 B( 25-O , 27-H ) :   0.9483 
B( 28-O , 29-H ) :   0.9569 B( 28-O , 30-H ) :   0.9761 B( 31-O , 32-H ) :   0.9368 
B( 31-O , 33-H ) :   0.9702 B( 34-O , 35-H ) :   0.8731 B( 34-O , 36-H ) :   0.9440 
B( 37-O , 38-H ) :   0.9474 B( 37-O , 39-H ) :   0.9929 B( 40-O , 41-H ) :   0.9331 
B( 40-O , 42-H ) :   0.9212 B( 43-O , 44-H ) :   0.8792 B( 43-O , 45-H ) :   0.9468 
B( 46-O , 47-H ) :   0.9104 B( 46-O , 48-H ) :   0.9484 B( 49-O , 50-H ) :   0.9094 
B( 49-O , 51-H ) :   0.8662 B( 52-O , 53-H ) :   0.9407 B( 52-O , 54-H ) :   0.8828 
B( 55-O , 56-H ) :   0.8722 B( 55-O , 57-H ) :   0.9322 B( 58-O , 59-H ) :   0.9701 
B( 58-O , 60-H ) :   0.8905 B( 61-O , 62-H ) :   0.9333 B( 61-O , 63-H ) :   0.9162 
B( 64-O , 65-H ) :   0.9452 B( 64-O , 66-H ) :   0.9332 B( 67-O , 68-H ) :   0.9183 
B( 67-O , 69-H ) :   0.9094 B( 70-O , 71-H ) :   0.9920 B( 70-O , 72-H ) :   0.9572 
B( 73-O , 74-H ) :   0.9893 B( 73-O , 75-H ) :   0.9519 B( 76-O , 77-H ) :   0.9656 
B( 76-O , 78-H ) :   0.9982 B( 79-O , 80-H ) :   0.9135 B( 79-O , 81-H ) :   0.9017 
B( 82-O , 83-H ) :   0.9141 B( 82-O , 84-H ) :   0.9214 B( 85-O , 86-H ) :   0.9407 
B( 85-O , 87-H ) :   0.9625 B( 88-O , 89-H ) :   0.8985 B( 88-O , 90-H ) :   0.8788 
B( 91-O , 92-H ) :   0.9753 B( 91-O , 93-H ) :   0.9393 B( 94-O , 95-H ) :   0.8922 
B( 94-O , 96-H ) :   0.8883 B( 97-O , 98-H ) :   0.9782 B( 97-O , 99-H ) :   0.9333 
B(100-O ,101-H ) :   0.8959 B(100-O ,102-H ) :   0.8926 B(103-O ,104-H ) :   0.9638 
B(103-O ,105-H ) :   0.9041 B(106-O ,107-H ) :   0.9137 B(106-O ,108-H ) :   0.8470 


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

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

Total SCF time: 0 days 0 hours 11 min 58 sec 

Total time                  ....     718.768 sec
Sum of individual times     ....     698.237 sec  ( 97.1%)

Fock matrix formation       ....     622.459 sec  ( 86.6%)
  Split-RI-J                ....      52.069 sec  (  8.4% of F)
  Chain of spheres X        ....     524.951 sec  ( 84.3% of F)
  XC integration            ....      35.978 sec  (  5.8% of F)
    Basis function eval.    ....       6.871 sec  ( 19.1% of XC)
    Density eval.           ....      15.137 sec  ( 42.1% of XC)
    XC-Functional eval.     ....       0.331 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.971 sec  ( 24.9% of XC)
Diagonalization             ....      11.993 sec  (  1.7%)
Density matrix formation    ....       2.237 sec  (  0.3%)
Population analysis         ....       3.870 sec  (  0.5%)
Initial guess               ....       6.123 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.078 sec  (  1.8%)
SOSCF solution              ....      14.768 sec  (  2.1%)
Grid generation             ....      23.708 sec  (  3.3%)

Maximum memory used throughout the entire SCF-calculation: 1152.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2847.378480281599
-------------------------   --------------------



           ************************************************************
           *        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                  ...  631
Basis set dimensions             ... 2710
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 ( 27.6 sec)
RI-J gradient            (SHARK) ... done ( 11.5 sec)
COSX-gradient                    ... done (134.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1566 FIXED CARTESIAN COORDINATES
   1   C   :    0.040875093    0.012010457   -0.010579770
   2   H   :   -0.017207020   -0.002427023   -0.004877865
   3   H   :   -0.006456506   -0.010642840   -0.000882145
   4   C   :   -0.005419422    0.003929564    0.021009249
   5   H   :   -0.006370093    0.001530140   -0.002415974
   6   H   :    0.001688591    0.007619961    0.000687335
   7   C   :   -0.038413973   -0.023436185   -0.053823334
   8   H   :    0.036878415    0.019409407    0.025061778
   9   H   :    0.009626837    0.001967251    0.005017963
  10   C   :    0.011011304    0.047457693    0.039114313
  11   H   :   -0.029122328   -0.018936749   -0.025559446
  12   H   :    0.015936868   -0.015135148   -0.012829074
  13   O   :   -0.039039182   -0.023164601    0.003120922
  14   H   :    0.031482132    0.003672043    0.001907788
  15   O   :   -0.012454324   -0.005200250    0.022968409
  16   H   :    0.002299763   -0.005922124   -0.017221281
  17   O   :    0.013684641   -0.003703471    0.020031654
  18   H   :    0.000537997   -0.000266922   -0.011342895
  19   H   :   -0.011577291    0.002448636   -0.005733063
  20   O   :    0.012000797   -0.000628434   -0.009118011
  21   H   :   -0.011346506   -0.008531081   -0.002010381
  22   H   :   -0.000450432    0.001431683    0.020635533
  23   O   :   -0.002606607    0.005930655    0.008668955
  24   H   :   -0.000405841    0.002756876   -0.002679538
  25   H   :   -0.003705886   -0.008213280   -0.006522283
  26   O   :   -0.006150801    0.006019127   -0.000232270
  27   H   :    0.029615491   -0.005458950    0.008767541
  28   H   :   -0.018554267   -0.003837496   -0.005002936
  29   O   :    0.009509125    0.017557284   -0.020444570
  30   H   :   -0.014012789   -0.012403796    0.017207825
  31   H   :    0.001425737    0.005368463    0.007282806
  32   O   :    0.012262487    0.002569856   -0.005961656
  33   H   :   -0.013711857    0.012983264    0.003923817
  34   H   :   -0.002014209   -0.010473533   -0.005832109
  35   O   :    0.005556384   -0.004418397    0.001956768
  36   H   :    0.000144609   -0.003433535    0.000616077
  37   H   :   -0.004491996   -0.006968989    0.003829803
  38   O   :    0.006312813   -0.024628761    0.034085046
  39   H   :    0.003354244    0.008064990    0.000507203
  40   H   :   -0.013810901    0.004152259   -0.029244204
  41   O   :    0.000801360    0.013269522   -0.006160357
  42   H   :   -0.004072296    0.001307084   -0.001105031
  43   H   :   -0.006227473   -0.016366634   -0.013361026
  44   O   :   -0.018439132    0.000805419    0.001599627
  45   H   :    0.008290836   -0.001284173    0.004199498
  46   H   :    0.016159846    0.012784971   -0.016988565
  47   O   :    0.021411513   -0.003510229    0.005185877
  48   H   :   -0.014695449    0.002279024   -0.002077120
  49   H   :    0.000417396   -0.001059414    0.006553226
  50   O   :   -0.042207742    0.040459190    0.008932674
  51   H   :    0.019238994    0.004384484   -0.011680023
  52   H   :    0.015172898   -0.023944773   -0.005613710
  53   O   :   -0.014188200   -0.010304463   -0.012773681
  54   H   :    0.002983161   -0.007779322    0.008981038
  55   H   :    0.012128769    0.013173618   -0.000080811
  56   O   :    0.017223538   -0.002352029   -0.023406307
  57   H   :    0.000240174   -0.018908749   -0.023634757
  58   H   :   -0.006735413    0.011788302    0.038639299
  59   O   :    0.012255211    0.003475088   -0.006427766
  60   H   :   -0.020062810    0.001321239    0.015823217
  61   H   :   -0.003247755   -0.007825901   -0.010031497
  62   O   :    0.027070378    0.005683920    0.021012522
  63   H   :   -0.017223847   -0.004072523    0.002616846
  64   H   :   -0.010624157   -0.011800273   -0.024240687
  65   O   :   -0.012531462   -0.051948451    0.033863944
  66   H   :    0.004895598   -0.001240903   -0.012943363
  67   H   :   -0.003810838    0.051021983   -0.023065025
  68   O   :    0.011769043   -0.009716723    0.003769073
  69   H   :   -0.004628480    0.005876656   -0.000124640
  70   H   :   -0.012831218    0.008391848    0.008880533
  71   O   :    0.022571737   -0.026363338    0.014938985
  72   H   :   -0.020765845    0.023536570   -0.015176578
  73   H   :    0.005001028    0.004233302   -0.001438189
  74   O   :    0.021909479    0.012606572   -0.001430957
  75   H   :   -0.017454875   -0.014399647    0.003634080
  76   H   :   -0.007449945   -0.000626370   -0.002240611
  77   O   :   -0.005422943    0.016076890   -0.049196612
  78   H   :    0.021807188   -0.022681067    0.028925548
  79   H   :   -0.012642171    0.014959035    0.018065958
  80   O   :   -0.003488269    0.015991911    0.007907695
  81   H   :   -0.001717754   -0.007888492    0.002673680
  82   H   :   -0.001460196   -0.001189065    0.004452315
  83   O   :   -0.025522145    0.004216990    0.012183199
  84   H   :    0.013702361   -0.002014321   -0.010207517
  85   H   :   -0.007086071    0.005877810   -0.000562171
  86   O   :   -0.006455973    0.021368404    0.000931486
  87   H   :    0.004123513    0.002014859   -0.001817861
  88   H   :    0.006883584   -0.012829767    0.007844061
  89   O   :   -0.007174790   -0.024777992   -0.008435976
  90   H   :    0.003679765    0.003364286   -0.002844787
  91   H   :    0.001248795    0.003420570    0.004413172
  92   O   :    0.012683865   -0.026822291    0.002973688
  93   H   :    0.002255992    0.014595975    0.003143855
  94   H   :   -0.002346484    0.000982256   -0.010785709
  95   O   :    0.028111509    0.027830704   -0.004043500
  96   H   :   -0.012916745   -0.025763544    0.014912839
  97   H   :   -0.009992454    0.008342361   -0.016688867
  98   O   :    0.027936165    0.007421686   -0.033171097
  99   H   :    0.002058901   -0.006911902    0.032822251
 100   H   :   -0.023352021   -0.012352221    0.002200230
 101   O   :   -0.007538756   -0.025878284   -0.012360302
 102   H   :    0.012334517    0.025810140   -0.009991188
 103   H   :   -0.020210441   -0.009922306    0.019351262
 104   O   :    0.018632448    0.009672773   -0.012010456
 105   H   :   -0.005843960    0.006866558    0.000686530
 106   H   :   -0.013195778   -0.009051975    0.020012463
 107   O   :    0.005867392   -0.001111165   -0.008729842
 108   H   :   -0.009571089   -0.008217840    0.012120522
 109   H   :    0.021193800    0.008973516   -0.006975148
 110   Q   :    0.227981026   -0.201691563    0.009987172
 111   Q   :   -0.069891399    0.154073734   -0.210835210
 112   Q   :   -0.151664414    0.042640042    0.202073824
 113   Q   :    0.073055892   -0.116516323    0.245379610
 114   Q   :   -0.247612498   -0.099247174   -0.165252118
 115   Q   :    0.160848168    0.212698857   -0.074583945
 116   Q   :    0.143455540    0.109697235   -0.255897809
 117   Q   :    0.103393577    0.147316719    0.253591886
 118   Q   :   -0.239405320   -0.245846153   -0.004347927
 119   Q   :   -0.003247716    0.272251531    0.021595314
 120   Q   :   -0.027598802   -0.183994294    0.221600051
 121   Q   :    0.040908835   -0.088506810   -0.233450063
 122   Q   :   -0.294738970    0.025813948   -0.048215730
 123   Q   :    0.161734089    0.203828081   -0.102768368
 124   Q   :    0.131702177   -0.223374603    0.154973908
 125   Q   :   -0.120139085    0.029576609    0.259584988
 126   Q   :    0.208153573   -0.179523197   -0.046024110
 127   Q   :   -0.091634542    0.154310809   -0.208446620
 128   Q   :    0.170871225   -0.158575534   -0.168099861
 129   Q   :    0.013756432   -0.024630131    0.283759789
 130   Q   :   -0.183180921    0.178339110   -0.114563924
 131   Q   :   -0.247460616    0.091659872    0.069224643
 132   Q   :    0.225300074    0.084197424    0.133661691
 133   Q   :    0.023444980   -0.173954645   -0.200665149
 134   Q   :   -0.087449860   -0.008820723   -0.288453234
 135   Q   :   -0.106712095   -0.186136149    0.205449418
 136   Q   :    0.185133622    0.190612229    0.091902642
 137   Q   :    0.153070406   -0.183713127    0.138407590
 138   Q   :   -0.103753929    0.226432009    0.112201316
 139   Q   :   -0.052350074   -0.034357044   -0.258063152
 140   Q   :    0.242860721    0.070602296    0.086009480
 141   Q   :   -0.109946799   -0.240537333    0.040801742
 142   Q   :   -0.141322735    0.173917839   -0.143071704
 143   Q   :   -0.149410343    0.102816896    0.247278167
 144   Q   :    0.275652998   -0.131031401   -0.002902871
 145   Q   :   -0.117674248    0.025135312   -0.240805404
 146   Q   :   -0.247210163   -0.096414635   -0.152358679
 147   Q   :    0.030457839   -0.130861239    0.274169071
 148   Q   :    0.210862717    0.218227570   -0.120946562
 149   Q   :   -0.140833203    0.138825415    0.193672662
 150   Q   :    0.118883892   -0.269143442    0.019420188
 151   Q   :    0.028889931    0.124324693   -0.207615299
 152   Q   :    0.144403805   -0.060601332    0.259463742
 153   Q   :   -0.010977628   -0.201793937   -0.212758714
 154   Q   :   -0.131160351    0.260883567   -0.039550878
 155   Q   :   -0.043483981    0.239514993   -0.127988210
 156   Q   :    0.252957955   -0.079169250    0.094858270
 157   Q   :   -0.209529942   -0.167950595    0.041031609
 158   Q   :    0.192887893    0.095500057   -0.155092044
 159   Q   :   -0.063528612   -0.304601116    0.054602199
 160   Q   :   -0.123565931    0.203917940    0.117212136
 161   Q   :    0.174585200    0.210533932   -0.016003981
 162   Q   :   -0.048765756   -0.187946478    0.208194026
 163   Q   :   -0.119918540   -0.019337689   -0.200311483
 164   Q   :   -0.209318883    0.020584990   -0.201762480
 165   Q   :    0.100827977    0.252835697    0.101167405
 166   Q   :    0.110634223   -0.276416169    0.094755208
 167   Q   :   -0.238259463    0.129107930    0.184423726
 168   Q   :    0.266434822    0.018781161    0.090833007
 169   Q   :   -0.031749449   -0.136500046   -0.272505794
 170   Q   :   -0.225963035    0.200292649   -0.002368299
 171   Q   :    0.013925000   -0.193724782   -0.234969111
 172   Q   :    0.209669196   -0.010872093    0.229119388
 173   Q   :   -0.120909194    0.113616623   -0.208782161
 174   Q   :    0.165040073   -0.240743061   -0.001942162
 175   Q   :   -0.048831626    0.126066491    0.212524263
 176   Q   :   -0.304547384   -0.069612469    0.093280483
 177   Q   :    0.192923953    0.070380747    0.194115005
 178   Q   :    0.106493641   -0.006258543   -0.295206247
 179   Q   :    0.035950831    0.173673133    0.182439370
 180   Q   :   -0.207969704   -0.083305002   -0.111894546
 181   Q   :    0.186029438   -0.092880978   -0.071581239
 182   Q   :    0.174891028   -0.151657730   -0.126847576
 183   Q   :   -0.165439045   -0.035220372    0.167097299
 184   Q   :   -0.007555097    0.189163717   -0.057425689
 185   Q   :   -0.283728708   -0.029117914    0.109410417
 186   Q   :    0.135030622    0.221828321    0.038582946
 187   Q   :    0.159547405   -0.195629115   -0.139922922
 188   Q   :    0.144776345    0.030142759   -0.216782012
 189   Q   :   -0.085911782    0.184761628    0.189681670
 190   Q   :   -0.041349637   -0.203802515    0.033429822
 191   Q   :    0.214684077   -0.088512420   -0.183442803
 192   Q   :   -0.158722272    0.267479815   -0.006088869
 193   Q   :   -0.067567261   -0.177925951    0.190058974
 194   Q   :   -0.186152370    0.183483331    0.095256850
 195   Q   :   -0.019987960   -0.160839311   -0.234237236
 196   Q   :    0.193330080   -0.007344132    0.136492743
 197   Q   :   -0.123383489   -0.092519005   -0.189103028
 198   Q   :    0.082147385    0.254153297    0.067014368
 199   Q   :    0.040387570   -0.149413131    0.117978031
 200   Q   :    0.126848628    0.205735830   -0.119594049
 201   Q   :    0.019583692   -0.086291424    0.266031838
 202   Q   :   -0.145117722   -0.139722141   -0.140000751
 203   Q   :    0.000302291   -0.258549167   -0.115489199
 204   Q   :    0.142273904    0.230212228   -0.029281045
 205   Q   :   -0.146087774    0.030867380    0.147964150
 206   Q   :   -0.137398317    0.215715592    0.128504460
 207   Q   :   -0.072800370   -0.154369651   -0.189911853
 208   Q   :    0.207730484   -0.046073556    0.057965485
 209   Q   :    0.174652239   -0.077685498    0.188746551
 210   Q   :   -0.234975601   -0.145695567   -0.049143992
 211   Q   :    0.066109744    0.227203358   -0.137075651
 212   Q   :   -0.012543940   -0.213436479   -0.197652677
 213   Q   :   -0.176172278    0.200484055    0.002762729
 214   Q   :    0.191891568    0.003882448    0.201689003
 215   Q   :    0.016475512   -0.271842455    0.060151867
 216   Q   :    0.241157437    0.188207619    0.015030999
 217   Q   :   -0.259988884    0.101199681   -0.074323765
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 497   Q   :    0.150108020   -0.087832685    0.189458194
 498   Q   :   -0.227439814   -0.143292436   -0.127802740
 499   Q   :    0.076798282    0.220257512   -0.068525504
 500   Q   :    0.109897197   -0.237336652   -0.056717791
 501   Q   :   -0.009782502    0.234050416   -0.174187849
 502   Q   :   -0.111063287    0.013688453    0.235020864
 503   Q   :   -0.164703845   -0.094273557   -0.217274919
 504   Q   :   -0.147664154    0.171157181    0.199894024
 505   Q   :    0.317960749   -0.074858858    0.022436019
 506   Q   :    0.081716512   -0.037972921    0.292702517
 507   Q   :    0.141890104   -0.095494989   -0.206323899
 508   Q   :   -0.224477277    0.129387967   -0.080838546
 509   Q   :   -0.231214421    0.056140664    0.093728628
 510   Q   :    0.103419896    0.130615354   -0.228832577
 511   Q   :    0.133485528   -0.186522572    0.132177993
 512   Q   :   -0.083031086    0.221084312    0.180695014
 513   Q   :    0.030394182    0.050428457   -0.227350572
 514   Q   :    0.050312461   -0.265248402    0.056183257
 515   Q   :    0.016090421   -0.277965087    0.058408334
 516   Q   :   -0.259454119    0.153891855    0.003298277
 517   Q   :    0.242658097    0.126433526   -0.060986914
 518   Q   :    0.150003987    0.220029681    0.111655619
 519   Q   :    0.119383925   -0.257297349   -0.059105843
 520   Q   :   -0.267767475    0.042720137   -0.058252422
 521   Q   :    0.205900606   -0.022206012   -0.159196834
 522   Q   :   -0.122823045   -0.193965010    0.178789686
 523   Q   :   -0.085626186    0.219997503   -0.017538816
 524   Q   :    0.134490655   -0.221216516   -0.161238971
 525   Q   :   -0.237699080    0.132829459   -0.039066302
 526   Q   :    0.100121366    0.081077746    0.198673738
 527   Q   :   -0.115031140   -0.020108473   -0.208216536
 528   Q   :   -0.038618777    0.114357547    0.226580126
 529   Q   :    0.159278964   -0.096682252   -0.015657616
 530   Q   :   -0.038154254    0.232387054   -0.188630984
 531   Q   :    0.007518178   -0.262614862   -0.106702219
 532   Q   :    0.032345588    0.027020245    0.307462492
 533   Q   :   -0.091814505    0.027470818    0.323411621
 534   Q   :    0.186806031    0.221335449   -0.124943368
 535   Q   :   -0.093654571   -0.246628063   -0.197841649
 536   Q   :   -0.122592092   -0.108503658   -0.249770932
 537   Q   :    0.028653112   -0.137541720    0.267207229
 538   Q   :    0.095265226    0.246091625   -0.012098068
 539   Q   :   -0.048256596   -0.059768354    0.284368751
 540   Q   :   -0.081833833   -0.146285352   -0.230079593
 541   Q   :    0.117753856    0.201314889   -0.052152603
 542   Q   :    0.223608467   -0.168145079   -0.076962883
 543   Q   :   -0.080093176    0.041603995    0.275863621
 544   Q   :   -0.153326731    0.131010277   -0.208179569
 545   Q   :   -0.051186593    0.205340945    0.013164739
 546   Q   :   -0.165497773   -0.215256180   -0.004925592
 547   Q   :    0.216553988   -0.003004030   -0.002570090
 548   Q   :   -0.197292584   -0.206167330    0.082190570
 549   Q   :    0.258329182   -0.074310392   -0.147439093
 550   Q   :   -0.055516555    0.280723757    0.048892469
 551   Q   :    0.091736605    0.149536336    0.254305467
 552   Q   :    0.166539680   -0.168138103   -0.134759708
 553   Q   :   -0.269310264    0.025088697   -0.121722109
 554   Q   :    0.212883702   -0.066967492    0.168344703
 555   Q   :    0.017254743    0.246714640   -0.174876786
 556   Q   :   -0.223173182   -0.173653351   -0.003947699
 557   Q   :   -0.159371890   -0.085247003    0.129623146
 558   Q   :   -0.020104506    0.172985805   -0.193411040
 559   Q   :    0.181998046   -0.090578464    0.066098581
 560   Q   :   -0.034202029    0.222858906    0.089432525
 561   Q   :   -0.158368959   -0.170938495   -0.100972071
 562   Q   :    0.189472171   -0.064456229    0.021723796
 563   Q   :   -0.188971944   -0.069331725    0.166741573
 564   Q   :   -0.008199435    0.188436198   -0.166350203
 565   Q   :    0.199400226   -0.131244072   -0.001064693
 566   Q   :    0.104534964   -0.281645267    0.052530241
 567   Q   :    0.166740195    0.170137321   -0.137546598
 568   Q   :   -0.268821120    0.117130491    0.087428346
 569   Q   :    0.202945816    0.209492947   -0.014381420
 570   Q   :    0.039091876   -0.246417485    0.045492805
 571   Q   :   -0.242677461    0.036180239   -0.040035811
 572   Q   :    0.144914751   -0.202294208    0.209210705
 573   Q   :   -0.048092084   -0.039336183   -0.264973657
 574   Q   :   -0.092660470    0.240456397    0.056917134
 575   Q   :    0.124117174    0.180468674    0.166004984
 576   Q   :    0.131877280   -0.257952976   -0.073696877
 577   Q   :   -0.254287113    0.088679420   -0.083639803
 578   Q   :    0.033268672   -0.273672191   -0.058446155
 579   Q   :   -0.159947452    0.153935020    0.201682291
 580   Q   :    0.124181524    0.112736587   -0.141334098
 581   Q   :    0.108498782   -0.277501361   -0.055054161
 582   Q   :   -0.293031815    0.057208256    0.019595246
 583   Q   :    0.191215853    0.215343173    0.034007675
 584   Q   :    0.107976171    0.213360223    0.171263758
 585   Q   :   -0.237746532   -0.171441397    0.041579177
 586   Q   :    0.126512174   -0.030924346   -0.214715169
 587   Q   :    0.233916572   -0.114670201    0.035312461
 588   Q   :   -0.141745116    0.188560734    0.178409069
 589   Q   :   -0.090368543   -0.066998968   -0.214984370
 590   Q   :    0.223241515    0.089528872    0.138349500
 591   Q   :   -0.162732410   -0.187808603    0.043005776
 592   Q   :   -0.061770507    0.105192501   -0.171739741
 593   Q   :    0.221926947   -0.058318658   -0.095322695
 594   Q   :   -0.100636602    0.207530684    0.134001122
 595   Q   :   -0.124602792   -0.138557661   -0.054251778
 596   Q   :    0.238037123    0.093581869   -0.138259575
 597   Q   :   -0.251960140   -0.036145304   -0.113708868
 598   Q   :    0.024329283   -0.060215390    0.260829004
 599   Q   :   -0.159779876   -0.216671466    0.157988476
 600   Q   :   -0.041101030   -0.032034424   -0.293874157
 601   Q   :    0.196637021    0.254255790    0.129750792
 602   Q   :   -0.159039987    0.199104349   -0.153802228
 603   Q   :    0.265261888   -0.049486043   -0.039785005
 604   Q   :   -0.101851714   -0.139969166    0.189883498
 605   Q   :    0.027589198   -0.234843664   -0.055077238
 606   Q   :   -0.140766355    0.199516051   -0.152176209
 607   Q   :    0.116455626    0.044276004    0.207926571
 608   Q   :    0.166547575    0.128699340    0.111595724
 609   Q   :   -0.179511823    0.067863581   -0.255429820
 610   Q   :    0.005462095   -0.190745815    0.137280223
 611   Q   :    0.119951853    0.226014229   -0.110592853
 612   Q   :    0.123417251   -0.262166526    0.103661489
 613   Q   :   -0.240452146    0.022545547    0.010048341
 614   Q   :   -0.267621010   -0.111050325    0.059430708
 615   Q   :    0.150539246    0.173174634    0.135696749
 616   Q   :    0.106811502   -0.049193871   -0.206562369
 617   Q   :    0.244788459   -0.111885276    0.070737615
 618   Q   :   -0.157963257    0.158299462    0.135766650
 619   Q   :   -0.091370457   -0.063805110   -0.198233107
 620   Q   :   -0.129414222   -0.176865825    0.180375580
 621   Q   :    0.029924198    0.312676775    0.032586078
 622   Q   :    0.097614723   -0.125519060   -0.221939248
 623   Q   :    0.209100982    0.131559245    0.160909528
 624   Q   :   -0.124415293    0.159685825   -0.222448114
 625   Q   :   -0.091154498   -0.292970295    0.076319922
 626   Q   :    0.096153201    0.186766005   -0.205147024
 627   Q   :   -0.204309169    0.057778165    0.187478670
 628   Q   :    0.116415739   -0.247110529    0.021329168
 629   Q   :   -0.116785276    0.137639043    0.155030577
 630   Q   :    0.187676489   -0.208227889    0.027140542
 631   Q   :   -0.050561902    0.077484408   -0.183907127

Difference to translation invariance:
           :   -0.0000225141    0.0000900759   -0.0000046797

Difference to rotation invariance:
           :    0.0006783261   -0.0060220647    0.0031955096

Norm of the cartesian gradient     ...    6.3232608041
RMS gradient                       ...    0.1453335185
MAX gradient                       ...    0.3234116215

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

Total SCF gradient time            ...      216.039 sec

One electron gradient       ....      27.557 sec  ( 12.8%)
RI-J Coulomb gradient       ....      11.492 sec  (  5.3%)
COSX gradient               ....     134.854 sec  ( 62.4%)
XC gradient                 ....      17.402 sec  (  8.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 841.4 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                                         ... final095.orca.gbw
Electron density                                ... final095.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.937092, 20.614500 20.448673)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.24720      -1.05453       0.53582
Nuclear contribution   :     -2.69122      -8.14585      -2.50096
                        -----------------------------------------
Total Dipole Moment    :     -3.93842      -9.20038      -1.96514
                        -----------------------------------------
Magnitude (a.u.)       :     10.19901
Magnitude (Debye)      :     25.92383



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001680     0.001432     0.001294 
Rotational constants in MHz :    50.377765    42.929209    38.781911 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -8.807557    -2.949713     4.212599 
x,y,z [Debye]:   -22.387030    -7.497575    10.707576 

 

Timings for individual modules:

Sum of individual times         ...      958.425 sec (=  15.974 min)
GTO integral calculation        ...       14.317 sec (=   0.239 min)   1.5 %
SCF iterations                  ...      723.595 sec (=  12.060 min)  75.5 %
SCF Gradient evaluation         ...      220.513 sec (=   3.675 min)  23.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 6 seconds 518 msec
