
                                 *****************
                                 * O   R   C   A *
                                 *****************

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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 = final082.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  10.54  9.15  10.57  #1
| 28>   H  9.7  8.97  9.86  #2
| 29>   H  10.05  9.18  11.6  #3
| 30>   C  11.28  10.46  10.43  #4
| 31>   H  12.04  10.45  11.18  #5
| 32>   H  11.62  10.34  9.44  #6
| 33>   C  10.3  11.68  10.68  #7
| 34>   H  9.71  11.6  11.54  #8
| 35>   H  9.55  11.73  9.88  #9
| 36>   C  11.04  12.98  10.85  #10
| 37>   H  10.61  13.76  10.17  #11
| 38>   H  12.17  12.87  10.6  #12
| 39>   O  10.92  13.43  12.24  #13
| 40>   H  11.01  14.42  12.29  #14
| 41>   O  11.5  8.07  10.54  #15
| 42>   H  11.14  7.3  10.01  #16
| 43>   O  13.35  7.37  12.49  #17
| 44>   H  12.9  7.85  11.85  #18
| 45>   H  14.21  7.73  12.73  #19
| 46>   O  13.28  16.61  10.97  #20
| 47>   H  13.89  15.95  11.3  #21
| 48>   H  12.43  16.4  11.44  #22
| 49>   O  7.98  12.2  13.15  #23
| 50>   H  7.78  12.71  13.95  #24
| 51>   H  8.11  12.95  12.55  #25
| 52>   O  11.06  6.19  8.45  #26
| 53>   H  11.79  6.06  9.11  #27
| 54>   H  10.3  5.83  8.88  #28
| 55>   O  9.12  7.29  13.84  #29
| 56>   H  8.6  7.87  13.19  #30
| 57>   H  9.81  6.98  13.23  #31
| 58>   O  13.98  18.93  12.44  #32
| 59>   H  13.88  17.99  12.1  #33
| 60>   H  13.25  19.25  12.96  #34
| 61>   O  8.2  5.19  6.54  #35
| 62>   H  9.05  4.96  6.1  #36
| 63>   H  8.32  5.02  7.46  #37
| 64>   O  13.61  3.58  8.29  #38
| 65>   H  13.42  3.83  7.38  #39
| 66>   H  13.05  4.2  8.78  #40
| 67>   O  7.8  11.82  7.35  #41
| 68>   H  8.77  11.77  7.12  #42
| 69>   H  7.47  10.9  7.25  #43
| 70>   O  7.54  13.85  11.17  #44
| 71>   H  7.04  13.83  10.3  #45
| 72>   H  6.9  14.11  11.8  #46
| 73>   O  7.5  13.88  15.36  #47
| 74>   H  7.19  13.46  16.2  #48
| 75>   H  7.91  14.71  15.71  #49
| 76>   O  12.61  4.83  10.57  #50
| 77>   H  12.06  4  10.73  #51
| 78>   H  13.38  4.81  11.14  #52
| 79>   O  8.85  16.39  11.25  #53
| 80>   H  8.52  15.54  10.91  #54
| 81>   H  8.87  16.99  10.48  #55
| 82>   O  11.13  16.05  12.73  #56
| 83>   H  10.17  16.27  12.54  #57
| 84>   H  11.28  16.09  13.67  #58
| 85>   O  13.04  15.77  8.31  #59
| 86>   H  13.28  15.71  9.28  #60
| 87>   H  13.7  15.17  8.01  #61
| 88>   O  11.88  5.03  6.08  #62
| 89>   H  11.85  5.38  6.97  #63
| 90>   H  11.26  5.47  5.48  #64
| 91>   O  7.84  9.42  12.6  #65
| 92>   H  7.17  9.26  11.95  #66
| 93>   H  7.93  10.38  12.79  #67
| 94>   O  11.67  8.75  14.97  #68
| 95>   H  12.44  8.39  14.5  #69
| 96>   H  10.86  8.42  14.57  #70
| 97>   O  15.3  10.93  11.57  #71
| 98>   H  14.56  11.2  12.12  #72
| 99>   H  15.33  9.98  11.23  #73
|100>   O  10.37  5.16  15.74  #74
|101>   H  11.07  4.67  16.18  #75
|102>   H  10.82  5.52  14.95  #76
|103>   O  10.59  11.28  6.38  #77
|104>   H  10.36  11.25  5.44  #78
|105>   H  10.71  10.29  6.64  #79
|106>   O  5.65  14.91  13.21  #80
|107>   H  6.38  14.71  13.86  #81
|108>   H  5.31  15.72  13.58  #82
|109>   O  8.8  9.96  15.65  #83
|110>   H  9.03  10.68  15.05  #84
|111>   H  8.4  9.36  15.04  #85
|112>   O  10.99  11.54  14.36  #86
|113>   H  10.86  11.97  13.49  #87
|114>   H  11.24  10.63  14.21  #88
|115>   O  11.31  8.7  7.13  #89
|116>   H  11.05  7.79  7.46  #90
|117>   H  12.26  8.7  7.27  #91
|118>   O  14.57  14.5  12.41  #92
|119>   H  15.42  14.06  12.16  #93
|120>   H  14.07  13.76  12.8  #94
|121>   O  5.36  11.55  12.81  #95
|122>   H  5.12  11.42  11.93  #96
|123>   H  6.33  11.62  12.76  #97
|124>   O  15.09  7.72  14.67  #98
|125>   H  15.56  8.28  15.31  #99
|126>   H  15.82  7.2  14.28  #100
|127>   O  11.46  5.56  13.14  #101
|128>   H  11.1  4.8  12.67  #102
|129>   H  11.94  6.17  12.52  #103
|130>   O  15.43  8.39  10.66  #104
|131>   H  16.15  8.16  10.08  #105
|132>   H  15.05  7.59  10.93  #106
|133>   O  6.42  6.5  13.88  #107
|134>   H  6.02  7.35  14  #108
|135>   H  7.35  6.5  14.05  #109
|136>   O  10.26  16.1  8.37  #110
|137>   H  10.51  17.03  8.7  #111
|138>   H  11.05  15.57  8.28  #112
|139>   O  8.54  6.01  9.51  #113
|140>   H  8.53  5.54  10.37  #114
|141>   H  7.6  6.26  9.3  #115
|142>   O  13.8  12.13  13.61  #116
|143>   H  12.87  12.11  13.82  #117
|144>   H  14.22  12  14.48  #118
|145>   Q  0.6645  18.41$  12.08$  17.8$
|146>   Q  0.6645  17.54$  11.33$  18.66$
|147>   Q  -1.3290  18$  11.41$  18$
|148>   Q  0.6645  12.29$  15.9$  4.13$
|149>   Q  0.6645  11.48$  17.23$  4.41$
|150>   Q  -1.3290  11.79$  16.6$  3.91$
|151>   Q  0.6645  17.71$  12.48$  4.91$
|152>   Q  0.6645  18.54$  13.64$  5.48$
|153>   Q  -1.3290  18.2$  12.89$  5.47$
|154>   Q  0.6645  15.18$  13.25$  7.7$
|155>   Q  0.6645  15.46$  13.95$  6.36$
|156>   Q  -1.3290  15.25$  13.91$  7.17$
|157>   Q  0.6645  9.89$  20.56$  5.25$
|158>   Q  0.6645  9.09$  20.5$  6.57$
|159>   Q  -1.3290  9.6$  20.2$  5.97$
|160>   Q  0.6645  8.39$  18.3$  5.68$
|161>   Q  0.6645  7.26$  17.54$  6.52$
|162>   Q  -1.3290  7.68$  17.83$  5.82$
|163>   Q  0.6645  18.41$  13.89$  12.07$
|164>   Q  0.6645  20.05$  14.15$  12.05$
|165>   Q  -1.3290  19.21$  14.18$  12.35$
|166>   Q  0.6645  20.23$  10.81$  12.85$
|167>   Q  0.6645  19.39$  9.79$  12.02$
|168>   Q  -1.3290  19.65$  10.56$  12.28$
|169>   Q  0.6645  6.87$  17.44$  15.32$
|170>   Q  0.6645  5.94$  18.22$  14.35$
|171>   Q  -1.3290  6.17$  17.62$  14.9$
|172>   Q  0.6645  10.39$  19.22$  16.92$
|173>   Q  0.6645  11.85$  19.37$  16.55$
|174>   Q  -1.3290  11.02$  19.57$  16.54$
|175>   Q  0.6645  5.66$  5.46$  12.65$
|176>   Q  0.6645  4.32$  4.71$  12.31$
|177>   Q  -1.3290  5.16$  4.87$  12.27$
|178>   Q  0.6645  19.01$  18.51$  10.3$
|179>   Q  0.6645  19.56$  18.08$  11.66$
|180>   Q  -1.3290  19.62$  18.4$  10.9$
|181>   Q  0.6645  4.05$  3.65$  9.44$
|182>   Q  0.6645  5.26$  3.17$  8.82$
|183>   Q  -1.3290  4.67$  3.13$  9.39$
|184>   Q  0.6645  9.89$  11.89$  2.87$
|185>   Q  0.6645  8.61$  11.7$  3.81$
|186>   Q  -1.3290  9.45$  11.67$  3.57$
|187>   Q  0.6645  9.13$  4.19$  14.94$
|188>   Q  0.6645  8.24$  3.2$  14.96$
|189>   Q  -1.3290  8.69$  3.68$  14.57$
|190>   Q  0.6645  13.92$  11.04$  5.68$
|191>   Q  0.6645  14.42$  9.75$  6.43$
|192>   Q  -1.3290  14.38$  10.29$  5.78$
|193>   Q  0.6645  5.11$  19.77$  4.21$
|194>   Q  0.6645  5.99$  19.05$  5.26$
|195>   Q  -1.3290  5.36$  19.49$  4.99$
|196>   Q  0.6645  7.16$  9.2$  17.06$
|197>   Q  0.6645  5.78$  9.04$  17.93$
|198>   Q  -1.3290  6.32$  9.36$  17.32$
|199>   Q  0.6645  17.19$  14.01$  16.83$
|200>   Q  0.6645  15.91$  14.78$  16.31$
|201>   Q  -1.3290  16.38$  14.34$  16.86$
|202>   Q  0.6645  8.33$  4.48$  12.73$
|203>   Q  0.6645  7.13$  4.43$  11.7$
|204>   Q  -1.3290  7.96$  4.51$  11.93$
|205>   Q  0.6645  12.42$  20.54$  9.48$
|206>   Q  0.6645  10.93$  19.95$  9.49$
|207>   Q  -1.3290  11.55$  20.56$  9.49$
|208>   Q  0.6645  0.9$  7.42$  9.98$
|209>   Q  0.6645  2.13$  6.53$  10.26$
|210>   Q  -1.3290  1.61$  7.16$  10.42$
|211>   Q  0.6645  13.9$  19.43$  17.13$
|212>   Q  0.6645  13.26$  20.25$  18.2$
|213>   Q  -1.3290  13.65$  20.12$  17.47$
|214>   Q  0.6645  14.61$  2.15$  5.67$
|215>   Q  0.6645  13.76$  3.12$  4.85$
|216>   Q  -1.3290  13.86$  2.46$  5.36$
|217>   Q  0.6645  5.06$  13.73$  5.66$
|218>   Q  0.6645  5.24$  15.35$  5.7$
|219>   Q  -1.3290  5.29$  14.51$  5.96$
|220>   Q  0.6645  7.99$  9.51$  19.93$
|221>   Q  0.6645  7.33$  8.17$  20.35$
|222>   Q  -1.3290  7.61$  8.98$  20.48$
|223>   Q  0.6645  14.17$  15.26$  18.94$
|224>   Q  0.6645  13.58$  16.67$  18.34$
|225>   Q  -1.3290  13.82$  16.07$  18.94$
|226>   Q  0.6645  14.43$  8.6$  8.7$
|227>   Q  0.6645  14.9$  7.91$  7.41$
|228>   Q  -1.3290  14.36$  8.4$  7.9$
|229>   Q  0.6645  16.31$  6.17$  7.21$
|230>   Q  0.6645  15.61$  5.69$  5.92$
|231>   Q  -1.3290  15.89$  6.27$  6.48$
|232>   Q  0.6645  7.38$  6.62$  6.01$
|233>   Q  0.6645  7.12$  7.92$  5.07$
|234>   Q  -1.3290  6.92$  7.31$  5.65$
|235>   Q  0.6645  15.66$  -0.59$  14.4$
|236>   Q  0.6645  15.52$  0.17$  15.71$
|237>   Q  -1.3290  15.39$  0.04$  14.9$
|238>   Q  0.6645  1.5$  14.28$  7.33$
|239>   Q  0.6645  2.08$  15.22$  6.21$
|240>   Q  -1.3290  1.78$  14.48$  6.55$
|241>   Q  0.6645  3.51$  9.64$  14.75$
|242>   Q  0.6645  2.68$  10.38$  15.78$
|243>   Q  -1.3290  2.91$  10.13$  15.03$
|244>   Q  0.6645  6.32$  17.2$  8.68$
|245>   Q  0.6645  7.48$  16.43$  8.74$
|246>   Q  -1.3290  7.1$  17.1$  8.55$
|247>   Q  0.6645  9.15$  14.24$  2.44$
|248>   Q  0.6645  10.4$  15.18$  2.91$
|249>   Q  -1.3290  9.91$  14.66$  2.39$
|250>   Q  0.6645  7.52$  0.54$  6.33$
|251>   Q  0.6645  6.92$  -0.14$  7.58$
|252>   Q  -1.3290  7.51$  0.19$  7.09$
|253>   Q  0.6645  15.07$  4.54$  12.32$
|254>   Q  0.6645  15.74$  4.46$  10.96$
|255>   Q  -1.3290  15.33$  4.85$  11.57$
|256>   Q  0.6645  19.14$  2.67$  5.88$
|257>   Q  0.6645  18.35$  3.91$  6.4$
|258>   Q  -1.3290  18.49$  3.2$  5.97$
|259>   Q  0.6645  9.6$  5.85$  3.59$
|260>   Q  0.6645  10.39$  6.96$  4.17$
|261>   Q  -1.3290  10.12$  6.17$  4.13$
|262>   Q  0.6645  17.61$  17.52$  15.89$
|263>   Q  0.6645  16.83$  18.39$  14.82$
|264>   Q  -1.3290  16.95$  17.99$  15.58$
|265>   Q  0.6645  4.93$  16.52$  15.94$
|266>   Q  0.6645  4.49$  15.12$  16.46$
|267>   Q  -1.3290  4.58$  16.01$  16.5$
|268>   Q  0.6645  13.18$  9.07$  17.93$
|269>   Q  0.6645  12.39$  8.64$  16.73$
|270>   Q  -1.3290  12.7$  8.55$  17.49$
|271>   Q  0.6645  1.49$  15.34$  9.06$
|272>   Q  0.6645  2.24$  14.11$  9.45$
|273>   Q  -1.3290  1.53$  14.55$  9.25$
|274>   Q  0.6645  13.75$  6.4$  1.57$
|275>   Q  0.6645  14.03$  6.03$  0.11$
|276>   Q  -1.3290  13.55$  6.3$  0.75$
|277>   Q  0.6645  10.04$  8.45$  1.01$
|278>   Q  0.6645  8.66$  8.97$  0.42$
|279>   Q  -1.3290  9.22$  8.72$  1.02$
|280>   Q  0.6645  16.73$  18.45$  9.64$
|281>   Q  0.6645  17.29$  19.54$  8.69$
|282>   Q  -1.3290  17.31$  18.85$  9.19$
|283>   Q  0.6645  20.03$  17.08$  13.77$
|284>   Q  0.6645  19.36$  16.13$  12.89$
|285>   Q  -1.3290  19.51$  16.87$  13.15$
|286>   Q  0.6645  5.26$  5.57$  10.24$
|287>   Q  0.6645  4.92$  6.01$  8.82$
|288>   Q  -1.3290  5.35$  6.05$  9.54$
|289>   Q  0.6645  17.71$  7.27$  12.37$
|290>   Q  0.6645  16.56$  6.19$  12.57$
|291>   Q  -1.3290  17.12$  6.77$  12.81$
|292>   Q  0.6645  17.52$  17.63$  12.5$
|293>   Q  0.6645  17.67$  16.85$  11.23$
|294>   Q  -1.3290  17.25$  17.28$  11.79$
|295>   Q  0.6645  7.4$  16.9$  1.43$
|296>   Q  0.6645  8.78$  16.51$  1.95$
|297>   Q  -1.3290  8.14$  17.01$  1.87$
|298>   Q  0.6645  10.51$  10.61$  0.86$
|299>   Q  0.6645  10.26$  12.15$  0.51$
|300>   Q  -1.3290  10.62$  11.47$  0.9$
|301>   Q  0.6645  3.85$  13.54$  10.75$
|302>   Q  0.6645  4.27$  14.78$  11.6$
|303>   Q  -1.3290  3.79$  14.33$  11.08$
|304>   Q  0.6645  7.95$  18.91$  14.04$
|305>   Q  0.6645  8.39$  17.85$  13.01$
|306>   Q  -1.3290  8.45$  18.31$  13.72$
|307>   Q  0.6645  6.93$  1.91$  16.87$
|308>   Q  0.6645  6.53$  2.37$  15.4$
|309>   Q  -1.3290  7$  2.35$  16.12$
|310>   Q  0.6645  5.79$  5.88$  15.4$
|311>   Q  0.6645  6.32$  6.4$  16.75$
|312>   Q  -1.3290  5.8$  5.92$  16.25$
|313>   Q  0.6645  13.61$  17.69$  7.84$
|314>   Q  0.6645  13.3$  18.94$  7.12$
|315>   Q  -1.3290  13.78$  18.48$  7.6$
|316>   Q  0.6645  8.97$  17.03$  15.05$
|317>   Q  0.6645  9.05$  16.57$  16.58$
|318>   Q  -1.3290  9$  16.47$  15.71$
|319>   Q  0.6645  9.81$  17.93$  18.73$
|320>   Q  0.6645  8.53$  18.2$  17.99$
|321>   Q  -1.3290  9.29$  17.91$  18.07$
|322>   Q  0.6645  2.65$  7.75$  7.57$
|323>   Q  0.6645  2.67$  9.04$  6.75$
|324>   Q  -1.3290  2.99$  8.33$  7.08$
|325>   Q  0.6645  4.42$  13.17$  18.09$
|326>   Q  0.6645  3.16$  14.04$  18.45$
|327>   Q  -1.3290  3.69$  13.35$  18.51$
|328>   Q  0.6645  3.04$  10.74$  10.44$
|329>   Q  0.6645  3.7$  11.49$  9.27$
|330>   Q  -1.3290  3.69$  11.15$  10.04$
|331>   Q  0.6645  12.95$  4.63$  13.59$
|332>   Q  0.6645  13.5$  3.28$  13.84$
|333>   Q  -1.3290  13.53$  4.11$  13.74$
|334>   Q  0.6645  14.22$  4.45$  15.59$
|335>   Q  0.6645  14.35$  3.27$  16.66$
|336>   Q  -1.3290  14.5$  4.04$  16.31$
|337>   Q  0.6645  8.37$  7.45$  18.02$
|338>   Q  0.6645  7.87$  5.92$  17.98$
|339>   Q  -1.3290  7.81$  6.77$  18.04$
|340>   Q  0.6645  6.75$  2.49$  4.91$
|341>   Q  0.6645  8.32$  2.38$  4.98$
|342>   Q  -1.3290  7.5$  2.14$  5.1$
|343>   Q  0.6645  14.44$  7.77$  4.01$
|344>   Q  0.6645  15.26$  7.66$  2.61$
|345>   Q  -1.3290  14.73$  7.43$  3.26$
|346>   Q  0.6645  6.9$  3.31$  6.89$
|347>   Q  0.6645  5.63$  4.24$  7.01$
|348>   Q  -1.3290  6.1$  3.54$  7.08$
|349>   Q  0.6645  5.66$  3.23$  13.32$
|350>   Q  0.6645  6.33$  1.93$  13.11$
|351>   Q  -1.3290  5.91$  2.47$  13.55$
|352>   Q  0.6645  14.94$  15.5$  13.95$
|353>   Q  0.6645  15.76$  16.49$  14.8$
|354>   Q  -1.3290  15.25$  15.85$  14.69$
|355>   Q  0.6645  6.11$  19.12$  17.11$
|356>   Q  0.6645  6.41$  19.72$  18.58$
|357>   Q  -1.3290  6.41$  19.12$  17.94$
|358>   Q  0.6645  10.79$  2.26$  11.22$
|359>   Q  0.6645  9.57$  3.17$  11.22$
|360>   Q  -1.3290  10.37$  2.95$  11.39$
|361>   Q  0.6645  4.45$  7.12$  4.25$
|362>   Q  0.6645  3.76$  8.02$  5.25$
|363>   Q  -1.3290  3.93$  7.73$  4.51$
|364>   Q  0.6645  1.8$  8.87$  10.87$
|365>   Q  0.6645  1.29$  10.09$  11.81$
|366>   Q  -1.3290  1.66$  9.7$  11.09$
|367>   Q  0.6645  3.62$  5.29$  6.72$
|368>   Q  0.6645  4.35$  6.52$  6.67$
|369>   Q  -1.3290  4.18$  5.8$  6.97$
|370>   Q  0.6645  9.21$  0.35$  12.89$
|371>   Q  0.6645  8.67$  1.73$  13.19$
|372>   Q  -1.3290  8.7$  0.88$  13.26$
|373>   Q  0.6645  17.8$  7.57$  8.24$
|374>   Q  0.6645  17.44$  6.52$  9.14$
|375>   Q  -1.3290  17.43$  7.29$  8.9$
|376>   Q  0.6645  18.55$  7.39$  3.91$
|377>   Q  0.6645  17.16$  6.84$  4.55$
|378>   Q  -1.3290  17.77$  7.02$  3.94$
|379>   Q  0.6645  4.16$  18.17$  12.48$
|380>   Q  0.6645  3.13$  17.04$  12.19$
|381>   Q  -1.3290  3.86$  17.49$  12.09$
|382>   Q  0.6645  15.25$  11.44$  9.58$
|383>   Q  0.6645  16.18$  11.51$  8.51$
|384>   Q  -1.3290  15.54$  11.76$  8.93$
|385>   Q  0.6645  11.98$  14.76$  15.53$
|386>   Q  0.6645  10.88$  15.93$  15.43$
|387>   Q  -1.3290  11.64$  15.55$  15.37$
|388>   Q  0.6645  10.82$  -0.27$  11.09$
|389>   Q  0.6645  11.25$  -0.6$  12.47$
|390>   Q  -1.3290  10.9$  -0.09$  11.9$
|391>   Q  0.6645  16.76$  16.83$  19.23$
|392>   Q  0.6645  16.61$  15.41$  18.48$
|393>   Q  -1.3290  16.86$  15.97$  19.09$
|394>   Q  0.6645  4.39$  20.2$  13.29$
|395>   Q  0.6645  5.45$  19.84$  12.35$
|396>   Q  -1.3290  4.99$  19.72$  13.04$
|397>   Q  0.6645  3.75$  11.05$  5.97$
|398>   Q  0.6645  4.82$  10.11$  6.25$
|399>   Q  -1.3290  4.5$  10.75$  5.85$
|400>   Q  0.6645  18.02$  11.32$  13.13$
|401>   Q  0.6645  16.54$  11.19$  13.21$
|402>   Q  -1.3290  17.27$  11.16$  13.5$
|403>   Q  0.6645  6.06$  17.35$  19.01$
|404>   Q  0.6645  5.32$  16.17$  18.53$
|405>   Q  -1.3290  5.62$  16.65$  19.1$
|406>   Q  0.6645  6.9$  13.27$  18.1$
|407>   Q  0.6645  6.73$  11.89$  17.54$
|408>   Q  -1.3290  6.46$  12.63$  17.78$
|409>   Q  0.6645  10.05$  18.85$  20.66$
|410>   Q  0.6645  11.12$  17.79$  20.95$
|411>   Q  -1.3290  10.42$  18.07$  20.59$
|412>   Q  0.6645  12.26$  12.34$  0.93$
|413>   Q  0.6645  12.95$  13.3$  1.87$
|414>   Q  -1.3290  12.93$  12.81$  1.2$
|415>   Q  0.6645  15.79$  -0.13$  10.54$
|416>   Q  0.6645  16.52$  0.74$  11.59$
|417>   Q  -1.3290  16.42$  0.33$  10.85$
|418>   Q  0.6645  9.6$  2.13$  9.03$
|419>   Q  0.6645  8.37$  1.59$  8.35$
|420>   Q  -1.3290  8.77$  2.03$  8.93$
|421>   Q  0.6645  5.97$  5.4$  3.17$
|422>   Q  0.6645  6.05$  5.71$  4.7$
|423>   Q  -1.3290  5.7$  5.43$  3.96$
|424>   Q  0.6645  7.1$  3.75$  17.56$
|425>   Q  0.6645  8.4$  4$  18.6$
|426>   Q  -1.3290  7.57$  4.01$  18.29$
|427>   Q  0.6645  12.05$  2.22$  8.45$
|428>   Q  0.6645  11.45$  0.93$  8.87$
|429>   Q  -1.3290  11.47$  1.76$  8.88$
|430>   Q  0.6645  6.08$  6.67$  0.41$
|431>   Q  0.6645  6.22$  7.38$  1.74$
|432>   Q  -1.3290  6.11$  6.75$  1.24$
|433>   Q  0.6645  14.3$  17.47$  16.44$
|434>   Q  0.6645  13.03$  16.95$  16.27$
|435>   Q  -1.3290  13.53$  17.47$  16.6$
|436>   Q  0.6645  16.04$  12.12$  3.6$
|437>   Q  0.6645  16$  10.91$  4.47$
|438>   Q  -1.3290  16.32$  11.39$  3.85$
|439>   Q  0.6645  10.95$  17.25$  6.55$
|440>   Q  0.6645  10.64$  18.75$  6.08$
|441>   Q  -1.3290  11.1$  18.01$  6.17$
|442>   Q  0.6645  16.52$  12.63$  10.88$
|443>   Q  0.6645  17.01$  14$  10.28$
|444>   Q  -1.3290  16.91$  13.37$  10.92$
|445>   Q  0.6645  10.84$  12.93$  16.06$
|446>   Q  0.6645  11.97$  12.45$  17.02$
|447>   Q  -1.3290  11.44$  13.02$  16.66$
|448>   Q  0.6645  8.47$  4.29$  1.74$
|449>   Q  0.6645  7.79$  5.56$  1.46$
|450>   Q  -1.3290  8.46$  5.11$  1.68$
|451>   Q  0.6645  1.14$  10.7$  7.2$
|452>   Q  0.6645  1.18$  10.37$  5.66$
|453>   Q  -1.3290  1.46$  10.41$  6.45$
|454>   Q  0.6645  14.54$  18.56$  4.2$
|455>   Q  0.6645  13.36$  17.52$  3.89$
|456>   Q  -1.3290  14.15$  17.9$  3.81$
|457>   Q  0.6645  5.11$  9.29$  10.2$
|458>   Q  0.6645  5.77$  7.88$  10$
|459>   Q  -1.3290  5.7$  8.67$  10.31$
|460>   Q  0.6645  14.73$  9.69$  1.95$
|461>   Q  0.6645  14.93$  9.37$  0.6$
|462>   Q  -1.3290  15.12$  9.28$  1.37$
|463>   Q  0.6645  14.51$  14.23$  3.62$
|464>   Q  0.6645  13.16$  13.65$  4.18$
|465>   Q  -1.3290  13.64$  14.14$  3.66$
|466>   Q  0.6645  8.49$  15.33$  18.68$
|467>   Q  0.6645  7.06$  15.35$  19.25$
|468>   Q  -1.3290  7.65$  15.14$  18.67$
|469>   Q  0.6645  17.22$  10.04$  16.55$
|470>   Q  0.6645  17.03$  10.03$  14.92$
|471>   Q  -1.3290  16.87$  9.79$  15.76$
|472>   Q  0.6645  16.65$  19.62$  18.93$
|473>   Q  0.6645  16.26$  18.56$  17.94$
|474>   Q  -1.3290  16.53$  18.83$  18.68$
|475>   Q  0.6645  17.95$  7.35$  18.5$
|476>   Q  0.6645  17.09$  6.67$  17.38$
|477>   Q  -1.3290  17.81$  6.88$  17.8$
|478>   Q  0.6645  10.13$  14.23$  20.65$
|479>   Q  0.6645  9.83$  14.2$  22.16$
|480>   Q  -1.3290  9.8$  13.88$  21.37$
|481>   Q  0.6645  15.22$  3.07$  8.98$
|482>   Q  0.6645  15.86$  2.24$  10.13$
|483>   Q  -1.3290  15.81$  2.88$  9.59$
|484>   Q  0.6645  18.49$  4.77$  8.59$
|485>   Q  0.6645  17.08$  4.09$  8.8$
|486>   Q  -1.3290  17.65$  4.67$  8.49$
|487>   Q  0.6645  10.33$  6.59$  19.03$
|488>   Q  0.6645  11.29$  7.65$  18.45$
|489>   Q  -1.3290  10.69$  7.35$  18.99$
|490>   Q  0.6645  19.34$  7.78$  6.43$
|491>   Q  0.6645  17.97$  8.27$  5.91$
|492>   Q  -1.3290  18.54$  8.08$  6.5$
|493>   Q  0.6645  13.46$  1.08$  14.11$
|494>   Q  0.6645  12.37$  1.35$  13.16$
|495>   Q  -1.3290  12.82$  1.5$  13.81$
|496>   Q  0.6645  16.62$  1.12$  5.06$
|497>   Q  0.6645  16.72$  2.04$  6.23$
|498>   Q  -1.3290  16.4$  1.4$  5.8$
|499>   Q  0.6645  15.58$  12.47$  16.54$
|500>   Q  0.6645  15.72$  11.06$  15.91$
|501>   Q  -1.3290  15.32$  11.78$  16.13$
|502>   Q  0.6645  3.26$  13.84$  15$
|503>   Q  0.6645  4.54$  13$  15.21$
|504>   Q  -1.3290  3.97$  13.56$  15.42$
|505>   Q  0.6645  4.48$  13.53$  7.85$
|506>   Q  0.6645  3.16$  13.17$  7.28$
|507>   Q  -1.3290  3.76$  13.14$  7.86$
|508>   Q  0.6645  9.63$  9.19$  18.75$
|509>   Q  0.6645  9.33$  9.89$  17.51$
|510>   Q  -1.3290  9.17$  9.66$  18.3$
|511>   Q  0.6645  18.39$  13.82$  14.49$
|512>   Q  0.6645  17.98$  12.42$  14.75$
|513>   Q  -1.3290  18.3$  13.17$  14.97$
|514>   Q  0.6645  14.98$  3.96$  3.35$
|515>   Q  0.6645  14.6$  5.4$  3.61$
|516>   Q  -1.3290  14.66$  4.6$  3.79$
|517>   Q  0.6645  7.11$  12.37$  5.31$
|518>   Q  0.6645  5.95$  11.59$  4.65$
|519>   Q  -1.3290  6.65$  12.07$  4.67$
|520>   Q  0.6645  18.16$  11.23$  6.99$
|521>   Q  0.6645  18.41$  9.93$  7.63$
|522>   Q  -1.3290  18.1$  10.67$  7.61$
|523>   Q  0.6645  19.54$  11.81$  10.47$
|524>   Q  0.6645  18.79$  11.93$  9.17$
|525>   Q  -1.3290  19.33$  12.15$  9.75$
|526>   Q  0.6645  1.75$  10.94$  13.73$
|527>   Q  0.6645  0.28$  11.34$  13.9$
|528>   Q  -1.3290  1.01$  11.22$  13.47$
|529>   Q  0.6645  7.27$  1.95$  10.49$
|530>   Q  0.6645  5.8$  2.09$  10.64$
|531>   Q  -1.3290  6.55$  1.81$  10.84$
|532>   Q  0.6645  6.37$  9.32$  3.04$
|533>   Q  0.6645  7.74$  8.96$  2.58$
|534>   Q  -1.3290  7.07$  8.84$  3.06$
|535>   Q  0.6645  10.28$  9.41$  4.03$
|536>   Q  0.6645  11.29$  8.88$  5.1$
|537>   Q  -1.3290  10.89$  8.92$  4.33$
|538>   Q  0.6645  18.03$  16.78$  7.87$
|539>   Q  0.6645  19.51$  16.3$  8.23$
|540>   Q  -1.3290  18.84$  16.59$  7.74$
|541>   Q  0.6645  15.78$  19.66$  12.77$
|542>   Q  0.6645  17.24$  20.12$  13.06$
|543>   Q  -1.3290  16.44$  19.9$  13.26$
|544>   Q  0.6645  1.93$  4.15$  10.58$
|545>   Q  0.6645  1.92$  4.06$  9.05$
|546>   Q  -1.3290  2.22$  4.33$  9.8$
|547>   Q  0.6645  5.27$  19.78$  8.57$
|548>   Q  0.6645  5.16$  21.35$  8.39$
|549>   Q  -1.3290  5.52$  20.6$  8.62$
|550>   Q  0.6645  17.91$  4.31$  16.04$
|551>   Q  0.6645  16.44$  3.88$  16.45$
|552>   Q  -1.3290  17.29$  3.78$  16.35$
|553>   Q  0.6645  10.97$  2.45$  17.11$
|554>   Q  0.6645  12.37$  2.52$  17.63$
|555>   Q  -1.3290  11.62$  2.84$  17.45$
|556>   Q  0.6645  17.31$  2.17$  13.27$
|557>   Q  0.6645  15.98$  1.65$  13.67$
|558>   Q  -1.3290  16.5$  2.02$  13.19$
|559>   Q  0.6645  6.29$  14.54$  7.88$
|560>   Q  0.6645  6.85$  13.2$  8.17$
|561>   Q  -1.3290  6.52$  13.93$  8.37$
|562>   Q  0.6645  6.3$  20.59$  14.65$
|563>   Q  0.6645  7.55$  21.41$  14.51$
|564>   Q  -1.3290  7.1$  20.78$  14.78$
|565>   Q  0.6645  10.26$  4.74$  20.2$
|566>   Q  0.6645  10.54$  4.15$  18.78$
|567>   Q  -1.3290  10.12$  4.63$  19.35$
|568>   Q  0.6645  12.56$  13.48$  19.87$
|569>   Q  0.6645  13.55$  13.1$  20.91$
|570>   Q  -1.3290  13.31$  13.22$  20.14$
|571>   Q  0.6645  14.23$  19.62$  10.56$
|572>   Q  0.6645  14.17$  19.74$  8.93$
|573>   Q  -1.3290  14.12$  20.01$  9.77$
|574>   Q  0.6645  11.2$  14.57$  18.24$
|575>   Q  0.6645  11.83$  15.39$  19.31$
|576>   Q  -1.3290  11.27$  14.85$  19.01$
|577>   Q  0.6645  16.46$  15.03$  8.47$
|578>   Q  0.6645  17.91$  15.12$  8.8$
|579>   Q  -1.3290  17.09$  15.2$  8.95$
|580>   Q  0.6645  16.55$  15.09$  3.72$
|581>   Q  0.6645  17.01$  13.85$  2.95$
|582>   Q  -1.3290  16.52$  14.26$  3.51$
|583>   Q  0.6645  6.38$  9.12$  8.52$
|584>   Q  0.6645  6.78$  8.43$  7.17$
|585>   Q  -1.3290  6.62$  9.09$  7.68$
|586>   Q  0.6645  5.53$  9.92$  14.04$
|587>   Q  0.6645  5.55$  9.46$  15.6$
|588>   Q  -1.3290  5.51$  9.39$  14.73$
|589>   Q  0.6645  12.91$  22.38$  5.8$
|590>   Q  0.6645  12.11$  21.08$  6.17$
|591>   Q  -1.3290  12.82$  21.56$  6.02$
|592>   Q  0.6645  8.66$  19.68$  10.34$
|593>   Q  0.6645  8.55$  18.76$  9.24$
|594>   Q  -1.3290  8.99$  19.14$  9.85$
|595>   Q  0.6645  12.47$  9.79$  2.96$
|596>   Q  0.6645  12.95$  11.15$  2.46$
|597>   Q  -1.3290  13.03$  10.4$  2.83$
|598>   Q  0.6645  18.74$  6.51$  15.9$
|599>   Q  0.6645  18.11$  6$  14.56$
|600>   Q  -1.3290  18.68$  6.02$  15.21$
|601>   Q  0.6645  19.9$  12.13$  15.14$
|602>   Q  0.6645  20.48$  10.7$  15.64$
|603>   Q  -1.3290  20.44$  11.44$  15.15$
|604>   Q  0.6645  10.58$  0$  16.6$
|605>   Q  0.6645  10.17$  0.98$  15.44$
|606>   Q  -1.3290  10.29$  0.73$  16.23$
|607>   Q  0.6645  20.07$  7.68$  11.83$
|608>   Q  0.6645  19.43$  8.15$  10.66$
|609>   Q  -1.3290  19.44$  8.02$  11.45$
|610>   Q  0.6645  14.16$  6.98$  17.44$
|611>   Q  0.6645  14.74$  5.63$  17.27$
|612>   Q  -1.3290  14.75$  6.43$  17.52$
|613>   Q  0.6645  19.72$  14.11$  9.76$
|614>   Q  0.6645  20.86$  15.25$  9.89$
|615>   Q  -1.3290  20.1$  14.89$  9.62$
|616>   Q  0.6645  4.42$  17.46$  10.25$
|617>   Q  0.6645  3.9$  17.49$  8.82$
|618>   Q  -1.3290  4.46$  17.65$  9.42$
|619>   Q  0.6645  12.16$  12.27$  6.22$
|620>   Q  0.6645  13.35$  13.22$  6.26$
|621>   Q  -1.3290  12.88$  12.64$  5.92$
|622>   Q  0.6645  11.36$  19.69$  14.54$
|623>   Q  0.6645  10.54$  19$  13.61$
|624>   Q  -1.3290  11.22$  19.39$  13.8$
|625>   Q  0.6645  10.3$  2.31$  4.6$
|626>   Q  0.6645  10.91$  3.33$  5.67$
|627>   Q  -1.3290  10.31$  2.93$  5.25$
|628>   Q  0.6645  6.34$  15.37$  3.61$
|629>   Q  0.6645  6.44$  16.71$  4.06$
|630>   Q  -1.3290  6.01$  16.07$  3.87$
|631>   Q  0.6645  7.02$  14.06$  1.65$
|632>   Q  0.6645  6.92$  13.44$  3.11$
|633>   Q  -1.3290  7.21$  13.97$  2.49$
|634>   Q  0.6645  13.71$  11.5$  17.35$
|635>   Q  0.6645  13.43$  11.72$  18.83$
|636>   Q  -1.3290  13.31$  11.37$  18.09$
|637>   Q  0.6645  6.81$  21.53$  11.4$
|638>   Q  0.6645  6.44$  20.56$  10.23$
|639>   Q  -1.3290  6.8$  20.78$  10.99$
|640>   Q  0.6645  4.25$  11.16$  2.55$
|641>   Q  0.6645  4.17$  9.63$  3.1$
|642>   Q  -1.3290  4.45$  10.31$  2.64$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.540000    9.150000   10.570000
  H      9.700000    8.970000    9.860000
  H     10.050000    9.180000   11.600000
  C     11.280000   10.460000   10.430000
  H     12.040000   10.450000   11.180000
  H     11.620000   10.340000    9.440000
  C     10.300000   11.680000   10.680000
  H      9.710000   11.600000   11.540000
  H      9.550000   11.730000    9.880000
  C     11.040000   12.980000   10.850000
  H     10.610000   13.760000   10.170000
  H     12.170000   12.870000   10.600000
  O     10.920000   13.430000   12.240000
  H     11.010000   14.420000   12.290000
  O     11.500000    8.070000   10.540000
  H     11.140000    7.300000   10.010000
  O     13.350000    7.370000   12.490000
  H     12.900000    7.850000   11.850000
  H     14.210000    7.730000   12.730000
  O     13.280000   16.610000   10.970000
  H     13.890000   15.950000   11.300000
  H     12.430000   16.400000   11.440000
  O      7.980000   12.200000   13.150000
  H      7.780000   12.710000   13.950000
  H      8.110000   12.950000   12.550000
  O     11.060000    6.190000    8.450000
  H     11.790000    6.060000    9.110000
  H     10.300000    5.830000    8.880000
  O      9.120000    7.290000   13.840000
  H      8.600000    7.870000   13.190000
  H      9.810000    6.980000   13.230000
  O     13.980000   18.930000   12.440000
  H     13.880000   17.990000   12.100000
  H     13.250000   19.250000   12.960000
  O      8.200000    5.190000    6.540000
  H      9.050000    4.960000    6.100000
  H      8.320000    5.020000    7.460000
  O     13.610000    3.580000    8.290000
  H     13.420000    3.830000    7.380000
  H     13.050000    4.200000    8.780000
  O      7.800000   11.820000    7.350000
  H      8.770000   11.770000    7.120000
  H      7.470000   10.900000    7.250000
  O      7.540000   13.850000   11.170000
  H      7.040000   13.830000   10.300000
  H      6.900000   14.110000   11.800000
  O      7.500000   13.880000   15.360000
  H      7.190000   13.460000   16.200000
  H      7.910000   14.710000   15.710000
  O     12.610000    4.830000   10.570000
  H     12.060000    4.000000   10.730000
  H     13.380000    4.810000   11.140000
  O      8.850000   16.390000   11.250000
  H      8.520000   15.540000   10.910000
  H      8.870000   16.990000   10.480000
  O     11.130000   16.050000   12.730000
  H     10.170000   16.270000   12.540000
  H     11.280000   16.090000   13.670000
  O     13.040000   15.770000    8.310000
  H     13.280000   15.710000    9.280000
  H     13.700000   15.170000    8.010000
  O     11.880000    5.030000    6.080000
  H     11.850000    5.380000    6.970000
  H     11.260000    5.470000    5.480000
  O      7.840000    9.420000   12.600000
  H      7.170000    9.260000   11.950000
  H      7.930000   10.380000   12.790000
  O     11.670000    8.750000   14.970000
  H     12.440000    8.390000   14.500000
  H     10.860000    8.420000   14.570000
  O     15.300000   10.930000   11.570000
  H     14.560000   11.200000   12.120000
  H     15.330000    9.980000   11.230000
  O     10.370000    5.160000   15.740000
  H     11.070000    4.670000   16.180000
  H     10.820000    5.520000   14.950000
  O     10.590000   11.280000    6.380000
  H     10.360000   11.250000    5.440000
  H     10.710000   10.290000    6.640000
  O      5.650000   14.910000   13.210000
  H      6.380000   14.710000   13.860000
  H      5.310000   15.720000   13.580000
  O      8.800000    9.960000   15.650000
  H      9.030000   10.680000   15.050000
  H      8.400000    9.360000   15.040000
  O     10.990000   11.540000   14.360000
  H     10.860000   11.970000   13.490000
  H     11.240000   10.630000   14.210000
  O     11.310000    8.700000    7.130000
  H     11.050000    7.790000    7.460000
  H     12.260000    8.700000    7.270000
  O     14.570000   14.500000   12.410000
  H     15.420000   14.060000   12.160000
  H     14.070000   13.760000   12.800000
  O      5.360000   11.550000   12.810000
  H      5.120000   11.420000   11.930000
  H      6.330000   11.620000   12.760000
  O     15.090000    7.720000   14.670000
  H     15.560000    8.280000   15.310000
  H     15.820000    7.200000   14.280000
  O     11.460000    5.560000   13.140000
  H     11.100000    4.800000   12.670000
  H     11.940000    6.170000   12.520000
  O     15.430000    8.390000   10.660000
  H     16.150000    8.160000   10.080000
  H     15.050000    7.590000   10.930000
  O      6.420000    6.500000   13.880000
  H      6.020000    7.350000   14.000000
  H      7.350000    6.500000   14.050000
  O     10.260000   16.100000    8.370000
  H     10.510000   17.030000    8.700000
  H     11.050000   15.570000    8.280000
  O      8.540000    6.010000    9.510000
  H      8.530000    5.540000   10.370000
  H      7.600000    6.260000    9.300000
  O     13.800000   12.130000   13.610000
  H     12.870000   12.110000   13.820000
  H     14.220000   12.000000   14.480000
  Q     18.410000   12.080000   17.800000
  Q     17.540000   11.330000   18.660000
  Q     18.000000   11.410000   18.000000
  Q     12.290000   15.900000    4.130000
  Q     11.480000   17.230000    4.410000
  Q     11.790000   16.600000    3.910000
  Q     17.710000   12.480000    4.910000
  Q     18.540000   13.640000    5.480000
  Q     18.200000   12.890000    5.470000
  Q     15.180000   13.250000    7.700000
  Q     15.460000   13.950000    6.360000
  Q     15.250000   13.910000    7.170000
  Q      9.890000   20.560000    5.250000
  Q      9.090000   20.500000    6.570000
  Q      9.600000   20.200000    5.970000
  Q      8.390000   18.300000    5.680000
  Q      7.260000   17.540000    6.520000
  Q      7.680000   17.830000    5.820000
  Q     18.410000   13.890000   12.070000
  Q     20.050000   14.150000   12.050000
  Q     19.210000   14.180000   12.350000
  Q     20.230000   10.810000   12.850000
  Q     19.390000    9.790000   12.020000
  Q     19.650000   10.560000   12.280000
  Q      6.870000   17.440000   15.320000
  Q      5.940000   18.220000   14.350000
  Q      6.170000   17.620000   14.900000
  Q     10.390000   19.220000   16.920000
  Q     11.850000   19.370000   16.550000
  Q     11.020000   19.570000   16.540000
  Q      5.660000    5.460000   12.650000
  Q      4.320000    4.710000   12.310000
  Q      5.160000    4.870000   12.270000
  Q     19.010000   18.510000   10.300000
  Q     19.560000   18.080000   11.660000
  Q     19.620000   18.400000   10.900000
  Q      4.050000    3.650000    9.440000
  Q      5.260000    3.170000    8.820000
  Q      4.670000    3.130000    9.390000
  Q      9.890000   11.890000    2.870000
  Q      8.610000   11.700000    3.810000
  Q      9.450000   11.670000    3.570000
  Q      9.130000    4.190000   14.940000
  Q      8.240000    3.200000   14.960000
  Q      8.690000    3.680000   14.570000
  Q     13.920000   11.040000    5.680000
  Q     14.420000    9.750000    6.430000
  Q     14.380000   10.290000    5.780000
  Q      5.110000   19.770000    4.210000
  Q      5.990000   19.050000    5.260000
  Q      5.360000   19.490000    4.990000
  Q      7.160000    9.200000   17.060000
  Q      5.780000    9.040000   17.930000
  Q      6.320000    9.360000   17.320000
  Q     17.190000   14.010000   16.830000
  Q     15.910000   14.780000   16.310000
  Q     16.380000   14.340000   16.860000
  Q      8.330000    4.480000   12.730000
  Q      7.130000    4.430000   11.700000
  Q      7.960000    4.510000   11.930000
  Q     12.420000   20.540000    9.480000
  Q     10.930000   19.950000    9.490000
  Q     11.550000   20.560000    9.490000
  Q      0.900000    7.420000    9.980000
  Q      2.130000    6.530000   10.260000
  Q      1.610000    7.160000   10.420000
  Q     13.900000   19.430000   17.130000
  Q     13.260000   20.250000   18.200000
  Q     13.650000   20.120000   17.470000
  Q     14.610000    2.150000    5.670000
  Q     13.760000    3.120000    4.850000
  Q     13.860000    2.460000    5.360000
  Q      5.060000   13.730000    5.660000
  Q      5.240000   15.350000    5.700000
  Q      5.290000   14.510000    5.960000
  Q      7.990000    9.510000   19.930000
  Q      7.330000    8.170000   20.350000
  Q      7.610000    8.980000   20.480000
  Q     14.170000   15.260000   18.940000
  Q     13.580000   16.670000   18.340000
  Q     13.820000   16.070000   18.940000
  Q     14.430000    8.600000    8.700000
  Q     14.900000    7.910000    7.410000
  Q     14.360000    8.400000    7.900000
  Q     16.310000    6.170000    7.210000
  Q     15.610000    5.690000    5.920000
  Q     15.890000    6.270000    6.480000
  Q      7.380000    6.620000    6.010000
  Q      7.120000    7.920000    5.070000
  Q      6.920000    7.310000    5.650000
  Q     15.660000   -0.590000   14.400000
  Q     15.520000    0.170000   15.710000
  Q     15.390000    0.040000   14.900000
  Q      1.500000   14.280000    7.330000
  Q      2.080000   15.220000    6.210000
  Q      1.780000   14.480000    6.550000
  Q      3.510000    9.640000   14.750000
  Q      2.680000   10.380000   15.780000
  Q      2.910000   10.130000   15.030000
  Q      6.320000   17.200000    8.680000
  Q      7.480000   16.430000    8.740000
  Q      7.100000   17.100000    8.550000
  Q      9.150000   14.240000    2.440000
  Q     10.400000   15.180000    2.910000
  Q      9.910000   14.660000    2.390000
  Q      7.520000    0.540000    6.330000
  Q      6.920000   -0.140000    7.580000
  Q      7.510000    0.190000    7.090000
  Q     15.070000    4.540000   12.320000
  Q     15.740000    4.460000   10.960000
  Q     15.330000    4.850000   11.570000
  Q     19.140000    2.670000    5.880000
  Q     18.350000    3.910000    6.400000
  Q     18.490000    3.200000    5.970000
  Q      9.600000    5.850000    3.590000
  Q     10.390000    6.960000    4.170000
  Q     10.120000    6.170000    4.130000
  Q     17.610000   17.520000   15.890000
  Q     16.830000   18.390000   14.820000
  Q     16.950000   17.990000   15.580000
  Q      4.930000   16.520000   15.940000
  Q      4.490000   15.120000   16.460000
  Q      4.580000   16.010000   16.500000
  Q     13.180000    9.070000   17.930000
  Q     12.390000    8.640000   16.730000
  Q     12.700000    8.550000   17.490000
  Q      1.490000   15.340000    9.060000
  Q      2.240000   14.110000    9.450000
  Q      1.530000   14.550000    9.250000
  Q     13.750000    6.400000    1.570000
  Q     14.030000    6.030000    0.110000
  Q     13.550000    6.300000    0.750000
  Q     10.040000    8.450000    1.010000
  Q      8.660000    8.970000    0.420000
  Q      9.220000    8.720000    1.020000
  Q     16.730000   18.450000    9.640000
  Q     17.290000   19.540000    8.690000
  Q     17.310000   18.850000    9.190000
  Q     20.030000   17.080000   13.770000
  Q     19.360000   16.130000   12.890000
  Q     19.510000   16.870000   13.150000
  Q      5.260000    5.570000   10.240000
  Q      4.920000    6.010000    8.820000
  Q      5.350000    6.050000    9.540000
  Q     17.710000    7.270000   12.370000
  Q     16.560000    6.190000   12.570000
  Q     17.120000    6.770000   12.810000
  Q     17.520000   17.630000   12.500000
  Q     17.670000   16.850000   11.230000
  Q     17.250000   17.280000   11.790000
  Q      7.400000   16.900000    1.430000
  Q      8.780000   16.510000    1.950000
  Q      8.140000   17.010000    1.870000
  Q     10.510000   10.610000    0.860000
  Q     10.260000   12.150000    0.510000
  Q     10.620000   11.470000    0.900000
  Q      3.850000   13.540000   10.750000
  Q      4.270000   14.780000   11.600000
  Q      3.790000   14.330000   11.080000
  Q      7.950000   18.910000   14.040000
  Q      8.390000   17.850000   13.010000
  Q      8.450000   18.310000   13.720000
  Q      6.930000    1.910000   16.870000
  Q      6.530000    2.370000   15.400000
  Q      7.000000    2.350000   16.120000
  Q      5.790000    5.880000   15.400000
  Q      6.320000    6.400000   16.750000
  Q      5.800000    5.920000   16.250000
  Q     13.610000   17.690000    7.840000
  Q     13.300000   18.940000    7.120000
  Q     13.780000   18.480000    7.600000
  Q      8.970000   17.030000   15.050000
  Q      9.050000   16.570000   16.580000
  Q      9.000000   16.470000   15.710000
  Q      9.810000   17.930000   18.730000
  Q      8.530000   18.200000   17.990000
  Q      9.290000   17.910000   18.070000
  Q      2.650000    7.750000    7.570000
  Q      2.670000    9.040000    6.750000
  Q      2.990000    8.330000    7.080000
  Q      4.420000   13.170000   18.090000
  Q      3.160000   14.040000   18.450000
  Q      3.690000   13.350000   18.510000
  Q      3.040000   10.740000   10.440000
  Q      3.700000   11.490000    9.270000
  Q      3.690000   11.150000   10.040000
  Q     12.950000    4.630000   13.590000
  Q     13.500000    3.280000   13.840000
  Q     13.530000    4.110000   13.740000
  Q     14.220000    4.450000   15.590000
  Q     14.350000    3.270000   16.660000
  Q     14.500000    4.040000   16.310000
  Q      8.370000    7.450000   18.020000
  Q      7.870000    5.920000   17.980000
  Q      7.810000    6.770000   18.040000
  Q      6.750000    2.490000    4.910000
  Q      8.320000    2.380000    4.980000
  Q      7.500000    2.140000    5.100000
  Q     14.440000    7.770000    4.010000
  Q     15.260000    7.660000    2.610000
  Q     14.730000    7.430000    3.260000
  Q      6.900000    3.310000    6.890000
  Q      5.630000    4.240000    7.010000
  Q      6.100000    3.540000    7.080000
  Q      5.660000    3.230000   13.320000
  Q      6.330000    1.930000   13.110000
  Q      5.910000    2.470000   13.550000
  Q     14.940000   15.500000   13.950000
  Q     15.760000   16.490000   14.800000
  Q     15.250000   15.850000   14.690000
  Q      6.110000   19.120000   17.110000
  Q      6.410000   19.720000   18.580000
  Q      6.410000   19.120000   17.940000
  Q     10.790000    2.260000   11.220000
  Q      9.570000    3.170000   11.220000
  Q     10.370000    2.950000   11.390000
  Q      4.450000    7.120000    4.250000
  Q      3.760000    8.020000    5.250000
  Q      3.930000    7.730000    4.510000
  Q      1.800000    8.870000   10.870000
  Q      1.290000   10.090000   11.810000
  Q      1.660000    9.700000   11.090000
  Q      3.620000    5.290000    6.720000
  Q      4.350000    6.520000    6.670000
  Q      4.180000    5.800000    6.970000
  Q      9.210000    0.350000   12.890000
  Q      8.670000    1.730000   13.190000
  Q      8.700000    0.880000   13.260000
  Q     17.800000    7.570000    8.240000
  Q     17.440000    6.520000    9.140000
  Q     17.430000    7.290000    8.900000
  Q     18.550000    7.390000    3.910000
  Q     17.160000    6.840000    4.550000
  Q     17.770000    7.020000    3.940000
  Q      4.160000   18.170000   12.480000
  Q      3.130000   17.040000   12.190000
  Q      3.860000   17.490000   12.090000
  Q     15.250000   11.440000    9.580000
  Q     16.180000   11.510000    8.510000
  Q     15.540000   11.760000    8.930000
  Q     11.980000   14.760000   15.530000
  Q     10.880000   15.930000   15.430000
  Q     11.640000   15.550000   15.370000
  Q     10.820000   -0.270000   11.090000
  Q     11.250000   -0.600000   12.470000
  Q     10.900000   -0.090000   11.900000
  Q     16.760000   16.830000   19.230000
  Q     16.610000   15.410000   18.480000
  Q     16.860000   15.970000   19.090000
  Q      4.390000   20.200000   13.290000
  Q      5.450000   19.840000   12.350000
  Q      4.990000   19.720000   13.040000
  Q      3.750000   11.050000    5.970000
  Q      4.820000   10.110000    6.250000
  Q      4.500000   10.750000    5.850000
  Q     18.020000   11.320000   13.130000
  Q     16.540000   11.190000   13.210000
  Q     17.270000   11.160000   13.500000
  Q      6.060000   17.350000   19.010000
  Q      5.320000   16.170000   18.530000
  Q      5.620000   16.650000   19.100000
  Q      6.900000   13.270000   18.100000
  Q      6.730000   11.890000   17.540000
  Q      6.460000   12.630000   17.780000
  Q     10.050000   18.850000   20.660000
  Q     11.120000   17.790000   20.950000
  Q     10.420000   18.070000   20.590000
  Q     12.260000   12.340000    0.930000
  Q     12.950000   13.300000    1.870000
  Q     12.930000   12.810000    1.200000
  Q     15.790000   -0.130000   10.540000
  Q     16.520000    0.740000   11.590000
  Q     16.420000    0.330000   10.850000
  Q      9.600000    2.130000    9.030000
  Q      8.370000    1.590000    8.350000
  Q      8.770000    2.030000    8.930000
  Q      5.970000    5.400000    3.170000
  Q      6.050000    5.710000    4.700000
  Q      5.700000    5.430000    3.960000
  Q      7.100000    3.750000   17.560000
  Q      8.400000    4.000000   18.600000
  Q      7.570000    4.010000   18.290000
  Q     12.050000    2.220000    8.450000
  Q     11.450000    0.930000    8.870000
  Q     11.470000    1.760000    8.880000
  Q      6.080000    6.670000    0.410000
  Q      6.220000    7.380000    1.740000
  Q      6.110000    6.750000    1.240000
  Q     14.300000   17.470000   16.440000
  Q     13.030000   16.950000   16.270000
  Q     13.530000   17.470000   16.600000
  Q     16.040000   12.120000    3.600000
  Q     16.000000   10.910000    4.470000
  Q     16.320000   11.390000    3.850000
  Q     10.950000   17.250000    6.550000
  Q     10.640000   18.750000    6.080000
  Q     11.100000   18.010000    6.170000
  Q     16.520000   12.630000   10.880000
  Q     17.010000   14.000000   10.280000
  Q     16.910000   13.370000   10.920000
  Q     10.840000   12.930000   16.060000
  Q     11.970000   12.450000   17.020000
  Q     11.440000   13.020000   16.660000
  Q      8.470000    4.290000    1.740000
  Q      7.790000    5.560000    1.460000
  Q      8.460000    5.110000    1.680000
  Q      1.140000   10.700000    7.200000
  Q      1.180000   10.370000    5.660000
  Q      1.460000   10.410000    6.450000
  Q     14.540000   18.560000    4.200000
  Q     13.360000   17.520000    3.890000
  Q     14.150000   17.900000    3.810000
  Q      5.110000    9.290000   10.200000
  Q      5.770000    7.880000   10.000000
  Q      5.700000    8.670000   10.310000
  Q     14.730000    9.690000    1.950000
  Q     14.930000    9.370000    0.600000
  Q     15.120000    9.280000    1.370000
  Q     14.510000   14.230000    3.620000
  Q     13.160000   13.650000    4.180000
  Q     13.640000   14.140000    3.660000
  Q      8.490000   15.330000   18.680000
  Q      7.060000   15.350000   19.250000
  Q      7.650000   15.140000   18.670000
  Q     17.220000   10.040000   16.550000
  Q     17.030000   10.030000   14.920000
  Q     16.870000    9.790000   15.760000
  Q     16.650000   19.620000   18.930000
  Q     16.260000   18.560000   17.940000
  Q     16.530000   18.830000   18.680000
  Q     17.950000    7.350000   18.500000
  Q     17.090000    6.670000   17.380000
  Q     17.810000    6.880000   17.800000
  Q     10.130000   14.230000   20.650000
  Q      9.830000   14.200000   22.160000
  Q      9.800000   13.880000   21.370000
  Q     15.220000    3.070000    8.980000
  Q     15.860000    2.240000   10.130000
  Q     15.810000    2.880000    9.590000
  Q     18.490000    4.770000    8.590000
  Q     17.080000    4.090000    8.800000
  Q     17.650000    4.670000    8.490000
  Q     10.330000    6.590000   19.030000
  Q     11.290000    7.650000   18.450000
  Q     10.690000    7.350000   18.990000
  Q     19.340000    7.780000    6.430000
  Q     17.970000    8.270000    5.910000
  Q     18.540000    8.080000    6.500000
  Q     13.460000    1.080000   14.110000
  Q     12.370000    1.350000   13.160000
  Q     12.820000    1.500000   13.810000
  Q     16.620000    1.120000    5.060000
  Q     16.720000    2.040000    6.230000
  Q     16.400000    1.400000    5.800000
  Q     15.580000   12.470000   16.540000
  Q     15.720000   11.060000   15.910000
  Q     15.320000   11.780000   16.130000
  Q      3.260000   13.840000   15.000000
  Q      4.540000   13.000000   15.210000
  Q      3.970000   13.560000   15.420000
  Q      4.480000   13.530000    7.850000
  Q      3.160000   13.170000    7.280000
  Q      3.760000   13.140000    7.860000
  Q      9.630000    9.190000   18.750000
  Q      9.330000    9.890000   17.510000
  Q      9.170000    9.660000   18.300000
  Q     18.390000   13.820000   14.490000
  Q     17.980000   12.420000   14.750000
  Q     18.300000   13.170000   14.970000
  Q     14.980000    3.960000    3.350000
  Q     14.600000    5.400000    3.610000
  Q     14.660000    4.600000    3.790000
  Q      7.110000   12.370000    5.310000
  Q      5.950000   11.590000    4.650000
  Q      6.650000   12.070000    4.670000
  Q     18.160000   11.230000    6.990000
  Q     18.410000    9.930000    7.630000
  Q     18.100000   10.670000    7.610000
  Q     19.540000   11.810000   10.470000
  Q     18.790000   11.930000    9.170000
  Q     19.330000   12.150000    9.750000
  Q      1.750000   10.940000   13.730000
  Q      0.280000   11.340000   13.900000
  Q      1.010000   11.220000   13.470000
  Q      7.270000    1.950000   10.490000
  Q      5.800000    2.090000   10.640000
  Q      6.550000    1.810000   10.840000
  Q      6.370000    9.320000    3.040000
  Q      7.740000    8.960000    2.580000
  Q      7.070000    8.840000    3.060000
  Q     10.280000    9.410000    4.030000
  Q     11.290000    8.880000    5.100000
  Q     10.890000    8.920000    4.330000
  Q     18.030000   16.780000    7.870000
  Q     19.510000   16.300000    8.230000
  Q     18.840000   16.590000    7.740000
  Q     15.780000   19.660000   12.770000
  Q     17.240000   20.120000   13.060000
  Q     16.440000   19.900000   13.260000
  Q      1.930000    4.150000   10.580000
  Q      1.920000    4.060000    9.050000
  Q      2.220000    4.330000    9.800000
  Q      5.270000   19.780000    8.570000
  Q      5.160000   21.350000    8.390000
  Q      5.520000   20.600000    8.620000
  Q     17.910000    4.310000   16.040000
  Q     16.440000    3.880000   16.450000
  Q     17.290000    3.780000   16.350000
  Q     10.970000    2.450000   17.110000
  Q     12.370000    2.520000   17.630000
  Q     11.620000    2.840000   17.450000
  Q     17.310000    2.170000   13.270000
  Q     15.980000    1.650000   13.670000
  Q     16.500000    2.020000   13.190000
  Q      6.290000   14.540000    7.880000
  Q      6.850000   13.200000    8.170000
  Q      6.520000   13.930000    8.370000
  Q      6.300000   20.590000   14.650000
  Q      7.550000   21.410000   14.510000
  Q      7.100000   20.780000   14.780000
  Q     10.260000    4.740000   20.200000
  Q     10.540000    4.150000   18.780000
  Q     10.120000    4.630000   19.350000
  Q     12.560000   13.480000   19.870000
  Q     13.550000   13.100000   20.910000
  Q     13.310000   13.220000   20.140000
  Q     14.230000   19.620000   10.560000
  Q     14.170000   19.740000    8.930000
  Q     14.120000   20.010000    9.770000
  Q     11.200000   14.570000   18.240000
  Q     11.830000   15.390000   19.310000
  Q     11.270000   14.850000   19.010000
  Q     16.460000   15.030000    8.470000
  Q     17.910000   15.120000    8.800000
  Q     17.090000   15.200000    8.950000
  Q     16.550000   15.090000    3.720000
  Q     17.010000   13.850000    2.950000
  Q     16.520000   14.260000    3.510000
  Q      6.380000    9.120000    8.520000
  Q      6.780000    8.430000    7.170000
  Q      6.620000    9.090000    7.680000
  Q      5.530000    9.920000   14.040000
  Q      5.550000    9.460000   15.600000
  Q      5.510000    9.390000   14.730000
  Q     12.910000   22.380000    5.800000
  Q     12.110000   21.080000    6.170000
  Q     12.820000   21.560000    6.020000
  Q      8.660000   19.680000   10.340000
  Q      8.550000   18.760000    9.240000
  Q      8.990000   19.140000    9.850000
  Q     12.470000    9.790000    2.960000
  Q     12.950000   11.150000    2.460000
  Q     13.030000   10.400000    2.830000
  Q     18.740000    6.510000   15.900000
  Q     18.110000    6.000000   14.560000
  Q     18.680000    6.020000   15.210000
  Q     19.900000   12.130000   15.140000
  Q     20.480000   10.700000   15.640000
  Q     20.440000   11.440000   15.150000
  Q     10.580000    0.000000   16.600000
  Q     10.170000    0.980000   15.440000
  Q     10.290000    0.730000   16.230000
  Q     20.070000    7.680000   11.830000
  Q     19.430000    8.150000   10.660000
  Q     19.440000    8.020000   11.450000
  Q     14.160000    6.980000   17.440000
  Q     14.740000    5.630000   17.270000
  Q     14.750000    6.430000   17.520000
  Q     19.720000   14.110000    9.760000
  Q     20.860000   15.250000    9.890000
  Q     20.100000   14.890000    9.620000
  Q      4.420000   17.460000   10.250000
  Q      3.900000   17.490000    8.820000
  Q      4.460000   17.650000    9.420000
  Q     12.160000   12.270000    6.220000
  Q     13.350000   13.220000    6.260000
  Q     12.880000   12.640000    5.920000
  Q     11.360000   19.690000   14.540000
  Q     10.540000   19.000000   13.610000
  Q     11.220000   19.390000   13.800000
  Q     10.300000    2.310000    4.600000
  Q     10.910000    3.330000    5.670000
  Q     10.310000    2.930000    5.250000
  Q      6.340000   15.370000    3.610000
  Q      6.440000   16.710000    4.060000
  Q      6.010000   16.070000    3.870000
  Q      7.020000   14.060000    1.650000
  Q      6.920000   13.440000    3.110000
  Q      7.210000   13.970000    2.490000
  Q     13.710000   11.500000   17.350000
  Q     13.430000   11.720000   18.830000
  Q     13.310000   11.370000   18.090000
  Q      6.810000   21.530000   11.400000
  Q      6.440000   20.560000   10.230000
  Q      6.800000   20.780000   10.990000
  Q      4.250000   11.160000    2.550000
  Q      4.170000    9.630000    3.100000
  Q      4.450000   10.310000    2.640000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.917713   17.290994   19.974405
   1 H     1.0000    0     1.008   18.330343   16.950843   18.632700
   2 H     1.0000    0     1.008   18.991748   17.347686   21.920823
   3 C     6.0000    0    12.011   21.316111   19.766535   19.709844
   4 H     1.0000    0     1.008   22.752303   19.747638   21.127138
   5 H     1.0000    0     1.008   21.958618   19.539768   17.839015
   6 C     6.0000    0    12.011   19.464179   22.072001   20.182275
   7 H     1.0000    0     1.008   18.349241   21.920823   21.807440
   8 H     1.0000    0     1.008   18.046885   22.166488   18.670494
   9 C     6.0000    0    12.011   20.862577   24.528645   20.503529
  10 H     1.0000    0     1.008   20.049994   26.002632   19.218515
  11 H     1.0000    0     1.008   22.997967   24.320775   20.031097
  12 O     8.0000    0    15.999   20.635809   25.379022   23.130248
  13 H     1.0000    0     1.008   20.805885   27.249851   23.224734
  14 O     8.0000    0    15.999   21.731851   15.250090   19.917713
  15 H     1.0000    0     1.008   21.051549   13.795001   18.916159
  16 O     8.0000    0    15.999   25.227844   13.927282   23.602679
  17 H     1.0000    0     1.008   24.377467   14.834350   22.393255
  18 H     1.0000    0     1.008   26.853008   14.607583   24.056214
  19 O     8.0000    0    15.999   25.095563   31.388351   20.730296
  20 H     1.0000    0     1.008   26.248296   30.141132   21.353905
  21 H     1.0000    0     1.008   23.489296   30.991509   21.618467
  22 O     8.0000    0    15.999   15.080015   23.054659   24.849899
  23 H     1.0000    0     1.008   14.702069   24.018419   26.361680
  24 H     1.0000    0     1.008   15.325679   24.471953   23.716063
  25 O     8.0000    0    15.999   20.900371   11.697405   15.968186
  26 H     1.0000    0     1.008   22.279871   11.451740   17.215405
  27 H     1.0000    0     1.008   19.464179   11.017103   16.780768
  28 O     8.0000    0    15.999   17.234302   13.776104   26.153810
  29 H     1.0000    0     1.008   16.251645   14.872145   24.925488
  30 H     1.0000    0     1.008   18.538213   13.190288   25.001077
  31 O     8.0000    0    15.999   26.418371   35.772516   23.508193
  32 H     1.0000    0     1.008   26.229399   33.996173   22.865686
  33 H     1.0000    0     1.008   25.038871   36.377228   24.490851
  34 O     8.0000    0    15.999   15.495754    9.807679   12.358809
  35 H     1.0000    0     1.008   17.102022    9.373042   11.527329
  36 H     1.0000    0     1.008   15.722521    9.486425   14.097357
  37 O     8.0000    0    15.999   25.719173    6.765220   15.665830
  38 H     1.0000    0     1.008   25.360125    7.237651   13.946179
  39 H     1.0000    0     1.008   24.660926    7.936850   16.591795
  40 O     8.0000    0    15.999   14.739864   22.336563   13.889487
  41 H     1.0000    0     1.008   16.572898   22.242077   13.454850
  42 H     1.0000    0     1.008   14.116254   20.598015   13.700514
  43 O     8.0000    0    15.999   14.248535   26.172707   21.108241
  44 H     1.0000    0     1.008   13.303672   26.134912   19.464179
  45 H     1.0000    0     1.008   13.039110   26.664036   22.298768
  46 O     8.0000    0    15.999   14.172946   26.229399   29.026193
  47 H     1.0000    0     1.008   13.587131   25.435714   30.613563
  48 H     1.0000    0     1.008   14.947734   27.797871   29.687598
  49 O     8.0000    0    15.999   23.829447    9.127377   19.974405
  50 H     1.0000    0     1.008   22.790097    7.558905   20.276761
  51 H     1.0000    0     1.008   25.284536    9.089583   21.051549
  52 O     8.0000    0    15.999   16.724076   30.972611   21.259419
  53 H     1.0000    0     1.008   16.100467   29.366344   20.616912
  54 H     1.0000    0     1.008   16.761871   32.106447   19.804330
  55 O     8.0000    0    15.999   21.032652   30.330104   24.056214
  56 H     1.0000    0     1.008   19.218515   30.745844   23.697166
  57 H     1.0000    0     1.008   21.316111   30.405693   25.832556
  58 O     8.0000    0    15.999   24.642029   29.800981   15.703624
  59 H     1.0000    0     1.008   25.095563   29.687598   17.536659
  60 H     1.0000    0     1.008   25.889248   28.667145   15.136706
  61 O     8.0000    0    15.999   22.449946    9.505322   11.489535
  62 H     1.0000    0     1.008   22.393255   10.166727   13.171391
  63 H     1.0000    0     1.008   21.278316   10.336802   10.355699
  64 O     8.0000    0    15.999   14.815453   17.801220   23.810549
  65 H     1.0000    0     1.008   13.549336   17.498864   22.582227
  66 H     1.0000    0     1.008   14.985528   19.615357   24.169597
  67 O     8.0000    0    15.999   22.053104   16.535104   28.289200
  68 H     1.0000    0     1.008   23.508193   15.854802   27.401029
  69 H     1.0000    0     1.008   20.522426   15.911494   27.533310
  70 O     8.0000    0    15.999   28.912810   20.654707   21.864131
  71 H     1.0000    0     1.008   27.514413   21.164933   22.903481
  72 H     1.0000    0     1.008   28.969502   18.859467   21.221624
  73 O     8.0000    0    15.999   19.596460    9.750987   29.744289
  74 H     1.0000    0     1.008   20.919268    8.825021   30.575769
  75 H     1.0000    0     1.008   20.446837   10.431288   28.251406
  76 O     8.0000    0    15.999   20.012200   21.316111   12.056453
  77 H     1.0000    0     1.008   19.577563   21.259419   10.280110
  78 H     1.0000    0     1.008   20.238967   19.445282   12.547782
  79 O     8.0000    0    15.999   10.676953   28.175817   24.963282
  80 H     1.0000    0     1.008   12.056453   27.797871   26.191604
  81 H     1.0000    0     1.008   10.034446   29.706495   25.662481
  82 O     8.0000    0    15.999   16.629590   18.821672   29.574214
  83 H     1.0000    0     1.008   17.064227   20.182275   28.440378
  84 H     1.0000    0     1.008   15.873700   17.687837   28.421481
  85 O     8.0000    0    15.999   20.768090   21.807440   27.136467
  86 H     1.0000    0     1.008   20.522426   22.620022   25.492406
  87 H     1.0000    0     1.008   21.240522   20.087789   26.853008
  88 O     8.0000    0    15.999   21.372803   16.440617   13.473747
  89 H     1.0000    0     1.008   20.881474   14.720967   14.097357
  90 H     1.0000    0     1.008   23.168042   16.440617   13.738309
  91 O     8.0000    0    15.999   27.533310   27.401029   23.451501
  92 H     1.0000    0     1.008   29.139577   26.569549   22.979070
  93 H     1.0000    0     1.008   26.588447   26.002632   24.188495
  94 O     8.0000    0    15.999   10.128932   21.826337   24.207392
  95 H     1.0000    0     1.008    9.675398   21.580672   22.544433
  96 H     1.0000    0     1.008   11.961966   21.958618   24.112905
  97 O     8.0000    0    15.999   28.515967   14.588686   27.722282
  98 H     1.0000    0     1.008   29.404139   15.646932   28.931707
  99 H     1.0000    0     1.008   29.895467   13.606028   26.985289
 100 O     8.0000    0    15.999   21.656261   10.506877   24.831001
 101 H     1.0000    0     1.008   20.975960    9.070685   23.942830
 102 H     1.0000    0     1.008   22.563330   11.659610   23.659371
 103 O     8.0000    0    15.999   29.158474   15.854802   20.144481
 104 H     1.0000    0     1.008   30.519077   15.420165   19.048439
 105 H     1.0000    0     1.008   28.440378   14.343021   20.654707
 106 O     8.0000    0    15.999   12.132042   12.283220   26.229399
 107 H     1.0000    0     1.008   11.376151   13.889487   26.456166
 108 H     1.0000    0     1.008   13.889487   12.283220   26.550652
 109 O     8.0000    0    15.999   19.388590   30.424591   15.817008
 110 H     1.0000    0     1.008   19.861022   32.182036   16.440617
 111 H     1.0000    0     1.008   20.881474   29.423036   15.646932
 112 O     8.0000    0    15.999   16.138261   11.357254   17.971296
 113 H     1.0000    0     1.008   16.119364   10.469083   19.596460
 114 H     1.0000    0     1.008   14.361919   11.829686   17.574453
 115 O     8.0000    0    15.999   26.078221   22.922378   25.719173
 116 H     1.0000    0     1.008   24.320775   22.884583   26.116015
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 121 Q     0.6645    0     0.000   23.224734   30.046646    7.804569
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 125 Q     0.6645    0     0.000   35.035523   25.775864   10.355699
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 128 Q     0.6645    0     0.000   29.215166   26.361680   12.018658
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 131 Q     0.6645    0     0.000   17.177611   38.739386   12.415501
 132 Q    -1.3290    0     0.000   18.141371   38.172468   11.281665
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 134 Q     0.6645    0     0.000   13.719412   33.145796   12.321014
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 136 Q     0.6645    0     0.000   34.789858   26.248296   22.808994
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 138 Q    -1.3290    0     0.000   36.301639   26.796317   23.338118
 139 Q     0.6645    0     0.000   38.229160   20.427940   24.282981
 140 Q     0.6645    0     0.000   36.641790   18.500419   22.714508
 141 Q    -1.3290    0     0.000   37.133119   19.955508   23.205837
 142 Q     0.6645    0     0.000   12.982419   32.956824   28.950604
 143 Q     0.6645    0     0.000   11.224973   34.430810   27.117570
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 146 Q     0.6645    0     0.000   22.393255   36.603995   31.274968
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 148 Q     0.6645    0     0.000   10.695850   10.317905   23.905036
 149 Q     0.6645    0     0.000    8.163617    8.900610   23.262529
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 152 Q     0.6645    0     0.000   36.963043   34.166249   22.034207
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 158 Q     0.6645    0     0.000   16.270542   22.109796    7.199857
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 160 Q     0.6645    0     0.000   17.253200    7.917953   28.232508
 161 Q     0.6645    0     0.000   15.571343    6.047124   28.270303
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 163 Q     0.6645    0     0.000   26.304988   20.862577   10.733644
 164 Q     0.6645    0     0.000   27.249851   18.424830   12.150939
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 170 Q     0.6645    0     0.000   10.922617   17.083124   33.882790
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 233 Q     0.6645    0     0.000   19.634255   13.152494    7.880158
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 236 Q     0.6645    0     0.000   31.804091   34.752064   28.005741
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 238 Q     0.6645    0     0.000    9.316350   31.218276   30.122235
 239 Q     0.6645    0     0.000    8.484870   28.572659   31.104892
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 241 Q     0.6645    0     0.000   24.906590   17.139816   33.882790
 242 Q     0.6645    0     0.000   23.413707   16.327234   31.615118
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 244 Q     0.6645    0     0.000    2.815692   28.988399   17.120919
 245 Q     0.6645    0     0.000    4.232987   26.664036   17.857912
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 248 Q     0.6645    0     0.000   26.512858   11.395049    0.207870
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 251 Q     0.6645    0     0.000   16.365028   16.950843    0.793685
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 253 Q     0.6645    0     0.000   31.615118   34.865447   18.216960
 254 Q     0.6645    0     0.000   32.673365   36.925249   16.421720
 255 Q    -1.3290    0     0.000   32.711159   35.621338   17.366583
 256 Q     0.6645    0     0.000   37.851214   32.276522   26.021529
 257 Q     0.6645    0     0.000   36.585098   30.481283   24.358570
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 259 Q     0.6645    0     0.000    9.939959   10.525775   19.350796
 260 Q     0.6645    0     0.000    9.297453   11.357254   16.667385
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 262 Q     0.6645    0     0.000   33.467050   13.738309   23.375912
 263 Q     0.6645    0     0.000   31.293865   11.697405   23.753858
 264 Q    -1.3290    0     0.000   32.352111   12.793446   24.207392
 265 Q     0.6645    0     0.000   33.108002   33.315872   23.621577
 266 Q     0.6645    0     0.000   33.391461   31.841885   21.221624
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 505 Q     0.6645    0     0.000   12.037555   17.612248    5.744767
 506 Q     0.6645    0     0.000   14.626480   16.931946    4.875493
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 508 Q     0.6645    0     0.000   19.426385   17.782323    7.615596
 509 Q     0.6645    0     0.000   21.335008   16.780768    9.637603
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 511 Q     0.6645    0     0.000   34.071762   31.709605   14.872145
 512 Q     0.6645    0     0.000   36.868557   30.802536   15.552446
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 515 Q     0.6645    0     0.000   32.578879   38.021290   24.679823
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 517 Q     0.6645    0     0.000    3.647171    7.842363   19.993302
 518 Q     0.6645    0     0.000    3.628274    7.672288   17.102022
 519 Q    -1.3290    0     0.000    4.195192    8.182514   18.519316
 520 Q     0.6645    0     0.000    9.958857   37.378783   16.194953
 521 Q     0.6645    0     0.000    9.750987   40.345653   15.854802
 522 Q    -1.3290    0     0.000   10.431288   38.928358   16.289439
 523 Q     0.6645    0     0.000   33.844995    8.144720   30.311207
 524 Q     0.6645    0     0.000   31.067098    7.332137   31.085995
 525 Q    -1.3290    0     0.000   32.673365    7.143165   30.897022
 526 Q     0.6645    0     0.000   20.730296    4.629829   32.333214
 527 Q     0.6645    0     0.000   23.375912    4.762110   33.315872
 528 Q    -1.3290    0     0.000   21.958618    5.366822   32.975721
 529 Q     0.6645    0     0.000   32.711159    4.100706   25.076666
 530 Q     0.6645    0     0.000   30.197824    3.118048   25.832556
 531 Q    -1.3290    0     0.000   31.180481    3.817247   24.925488
 532 Q     0.6645    0     0.000   11.886377   27.476618   14.891042
 533 Q     0.6645    0     0.000   12.944624   24.944385   15.439063
 534 Q    -1.3290    0     0.000   12.321014   26.323885   15.817008
 535 Q     0.6645    0     0.000   11.905275   38.909461   27.684488
 536 Q     0.6645    0     0.000   14.267432   40.459037   27.419926
 537 Q    -1.3290    0     0.000   13.417056   39.268509   27.930152
 538 Q     0.6645    0     0.000   19.388590    8.957302   38.172468
 539 Q     0.6645    0     0.000   19.917713    7.842363   35.489057
 540 Q    -1.3290    0     0.000   19.124028    8.749432   36.566201
 541 Q     0.6645    0     0.000   23.734960   25.473508   37.548858
 542 Q     0.6645    0     0.000   25.605789   24.755412   39.514173
 543 Q    -1.3290    0     0.000   25.152255   24.982179   38.059084
 544 Q     0.6645    0     0.000   26.890803   37.076427   19.955508
 545 Q     0.6645    0     0.000   26.777419   37.303194   16.875254
 546 Q    -1.3290    0     0.000   26.682933   37.813420   18.462624
 547 Q     0.6645    0     0.000   21.164933   27.533310   34.468605
 548 Q     0.6645    0     0.000   22.355460   29.082885   36.490612
 549 Q    -1.3290    0     0.000   21.297214   28.062433   35.923694
 550 Q     0.6645    0     0.000   31.104892   28.402584   16.005980
 551 Q     0.6645    0     0.000   33.844995   28.572659   16.629590
 552 Q    -1.3290    0     0.000   32.295420   28.723837   16.913049
 553 Q     0.6645    0     0.000   31.274968   28.515967    7.029781
 554 Q     0.6645    0     0.000   32.144242   26.172707    5.574692
 555 Q    -1.3290    0     0.000   31.218276   26.947495    6.632939
 556 Q     0.6645    0     0.000   12.056453   17.234302   16.100467
 557 Q     0.6645    0     0.000   12.812343   15.930391   13.549336
 558 Q    -1.3290    0     0.000   12.509987   17.177611   14.513097
 559 Q     0.6645    0     0.000   10.450186   18.746083   26.531755
 560 Q     0.6645    0     0.000   10.487980   17.876809   29.479728
 561 Q    -1.3290    0     0.000   10.412391   17.744528   27.835666
 562 Q     0.6645    0     0.000   24.396364   42.292071   10.960412
 563 Q     0.6645    0     0.000   22.884583   39.835427   11.659610
 564 Q    -1.3290    0     0.000   24.226289   40.742495   11.376151
 565 Q     0.6645    0     0.000   16.365028   37.189810   19.539768
 566 Q     0.6645    0     0.000   16.157158   35.451262   17.461069
 567 Q    -1.3290    0     0.000   16.988638   36.169358   18.613802
 568 Q     0.6645    0     0.000   23.564885   18.500419    5.593589
 569 Q     0.6645    0     0.000   24.471953   21.070446    4.648726
 570 Q    -1.3290    0     0.000   24.623132   19.653152    5.347925
 571 Q     0.6645    0     0.000   35.413468   12.302117   30.046646
 572 Q     0.6645    0     0.000   34.222940   11.338357   27.514413
 573 Q    -1.3290    0     0.000   35.300084   11.376151   28.742734
 574 Q     0.6645    0     0.000   37.605550   22.922378   28.610454
 575 Q     0.6645    0     0.000   38.701591   20.220070   29.555317
 576 Q    -1.3290    0     0.000   38.626002   21.618467   28.629351
 577 Q     0.6645    0     0.000   19.993302    0.000000   31.369454
 578 Q     0.6645    0     0.000   19.218515    1.851932   29.177372
 579 Q    -1.3290    0     0.000   19.445282    1.379500   30.670255
 580 Q     0.6645    0     0.000   37.926804   14.513097   22.355460
 581 Q     0.6645    0     0.000   36.717379   15.401268   20.144481
 582 Q    -1.3290    0     0.000   36.736276   15.155604   21.637364
 583 Q     0.6645    0     0.000   26.758522   13.190288   32.956824
 584 Q     0.6645    0     0.000   27.854563   10.639158   32.635570
 585 Q    -1.3290    0     0.000   27.873460   12.150939   33.108002
 586 Q     0.6645    0     0.000   37.265399   26.664036   18.443727
 587 Q     0.6645    0     0.000   39.419687   28.818324   18.689391
 588 Q    -1.3290    0     0.000   37.983495   28.138022   18.179165
 589 Q     0.6645    0     0.000    8.352590   32.994618   19.369693
 590 Q     0.6645    0     0.000    7.369932   33.051310   16.667385
 591 Q    -1.3290    0     0.000    8.428179   33.353666   17.801220
 592 Q     0.6645    0     0.000   22.979070   23.186940   11.754097
 593 Q     0.6645    0     0.000   25.227844   24.982179   11.829686
 594 Q    -1.3290    0     0.000   24.339673   23.886138   11.187179
 595 Q     0.6645    0     0.000   21.467289   37.208708   27.476618
 596 Q     0.6645    0     0.000   19.917713   35.904797   25.719173
 597 Q    -1.3290    0     0.000   21.202727   36.641790   26.078221
 598 Q     0.6645    0     0.000   19.464179    4.365267    8.692740
 599 Q     0.6645    0     0.000   20.616912    6.292788   10.714747
 600 Q    -1.3290    0     0.000   19.483076    5.536898    9.921062
 601 Q     0.6645    0     0.000   11.980864   29.045091    6.821911
 602 Q     0.6645    0     0.000   12.169836   31.577324    7.672288
 603 Q    -1.3290    0     0.000   11.357254   30.367899    7.313240
 604 Q     0.6645    0     0.000   13.265877   26.569549    3.118048
 605 Q     0.6645    0     0.000   13.076905   25.397919    5.877048
 606 Q    -1.3290    0     0.000   13.624925   26.399474    4.705418
 607 Q     0.6645    0     0.000   25.908145   21.731851   32.786748
 608 Q     0.6645    0     0.000   25.379022   22.147590   35.583543
 609 Q    -1.3290    0     0.000   25.152255   21.486186   34.185146
 610 Q     0.6645    0     0.000   12.869035   40.685804   21.542878
 611 Q     0.6645    0     0.000   12.169836   38.852769   19.331898
 612 Q    -1.3290    0     0.000   12.850138   39.268509   20.768090
 613 Q     0.6645    0     0.000    8.031336   21.089344    4.818802
 614 Q     0.6645    0     0.000    7.880158   18.198063    5.858151
 615 Q    -1.3290    0     0.000    8.409281   19.483076    4.988877

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.114495401516     0.00000000     0.00000000
 H      1   2   0     1.141008325999   104.81224638     0.00000000
 C      1   2   3     1.511059231136   116.75012819   243.42460439
 H      4   1   2     1.067801479677   105.98359946   180.26196153
 H      4   1   2     1.053612832116    98.41547529   299.84750380
 C      4   1   2     1.584708175028   110.48461346    61.52916852
 H      7   4   1     1.045992351788   114.81215939    48.30627434
 H      7   4   1     1.097724920005   110.03613311   293.25575175
 C      7   4   1     1.505489953470   112.24829856   167.46602888
 H     10   7   4     1.120580206857   110.11585754   129.02471253
 H     10   7   4     1.162540321881   111.82590653     8.99623528
 O     10   7   4     1.465946793032   109.38433833   249.14208264
 H     13  10   7     0.995339138184   110.21550239   206.19346238
 O      1   2   3     1.445302736454   111.51322681   117.64933509
 H     15   1   2     1.001698557451   110.28401897   349.94049621
 O     15   1   2     2.777588882466   128.03539185   201.32394361
 H     17  15   1     0.917877987534    18.58758807   298.01673712
 H     17  15   1     0.962704523725   132.51376409   280.68248766
 O     14  13  10     3.419268927710   132.66329822   311.57955790
 H     20  14  13     0.957392291592    81.27989681   314.33997346
 H     20  14  13     0.993730345718    27.64983131   170.44990466
 O      8   7   4     2.438237068047   157.56222656   186.04416526
 H     23   8   7     0.969587541174   145.14627682   271.04774523
 H     23   8   7     0.969226495717    71.72880830   347.63754706
 O     16  15   1     1.916272423222   152.99925264   105.40532604
 H     26  16  15     0.992673158698    60.25759783    79.27159896
 H     26  16  15     0.944510455209    83.32444526   189.40197934
 O      3   1   2     3.074833328816   140.47495513    84.37209676
 H     29   3   1     1.014544232648    48.46269711   249.31402289
 H     29   3   1     0.971750996912    61.57715188    23.61317208
 O     20  14  13     2.834307675606   119.20965247   214.04641647
 H     32  20  14     1.004589468390    14.97632398    73.70018288
 H     32  20  14     0.951682720238   111.66478107   327.60949699
 O     28  26  16     3.208613407689   105.70248826   143.44075948
 H     35  28  26     0.984377976186    78.89775195    36.72820715
 H     35  28  26     0.943239100123    40.65601793   169.00589743
 O     27  26  16     3.183582887251   110.55913533   176.29802265
 H     38  27  26     0.962652585308    85.89094864    33.08327137
 H     38  27  26     0.968555625661    16.36196277   231.47186211
 O      9   7   4     3.077580218288   171.47383443   312.64187993
 H     41   9   7     0.998148285577    68.61518839   355.98563832
 H     41   9   7     0.982496819333   104.31654251    96.58013891
 O     25  23   8     1.743358827092   147.74146109   101.54745130
 H     44  25  23     1.003643362953   147.01017965   331.30443069
 H     44  25  23     0.934933152691    80.44350571    73.05839850
 O     24  23   8     1.853483207369   172.25018917    51.21144945
 H     47  24  23     0.988989383158   115.17632334   188.94605261
 H     47  24  23     0.989696923305   137.37754827   333.40473270
 O     40  38  27     1.947973305772   143.36984820   205.06266551
 H     50  40  38     1.008464178838    90.16041405   282.92924797
 H     50  40  38     0.958227530391   110.99900686    33.47858566
 O     44  25  23     2.859038299848   106.65920496   163.06701585
 H     53  44  25     0.973139250056    19.75486281   129.58164154
 H     53  44  25     0.976370831191   122.22633801   164.75827520
 O     14  13  10     1.692601547914   167.77350018   182.19883351
 H     56  14  13     1.003045362882    95.40091640   261.78949445
 H     56  14  13     0.952732911156   107.94322633    13.95669542
 O     20  14  13     2.799785706085    96.75957426    53.56876977
 H     59  20  14     1.001049449328    22.60549856   292.26651874
 H     59  20  14     0.941063228481   115.72427390   261.69489637
 O     39  38  27     2.345548976253   141.84825527   338.88302782
 H     62  39  38     0.956817641978    72.07287359    24.21165123
 H     62  39  38     0.968504001024   174.93411552   211.20574161
 O     30  29   3     1.824335495461   155.01780256   275.58550048
 H     65  30  29     0.947100839404   111.90860063   200.30201196
 H     65  30  29     0.982751240142   136.82593922    18.89349147
 O     31  29   3     3.101628604459    83.77726792    78.44940126
 H     68  31  29     0.971287804927    89.56636543   171.86723132
 H     68  31  29     0.961769203084    20.90427837   337.93921138
 O      5   4   1     3.318147073293   141.30361011   129.30901555
 H     71   5   4     0.960728889958    49.54811364   138.73948331
 H     71   5   4     1.009455298664    81.57420407   278.57801891
 O     29   3   1     3.115991014108   137.99120410    60.00051385
 H     74  29   3     0.961093127642   156.90281029    11.92166804
 H     74  29   3     0.977854794947    55.96718146   346.01126637
 O     42  41   9     2.024870366221   165.88504479   126.75411370
 H     77  42  41     0.968194195397    98.55687108    51.57134085
 H     77  42  41     1.030582359639   104.17716272   304.63608652
 O     46  44  25     2.047095503390   172.22435315    98.91025140
 H     80  46  44     0.997697348899    85.61940097   288.10727205
 H     80  46  44     0.953205119583   144.81037228    29.75609926
 O     70  68  31     2.789551935347   105.75335103   177.26402562
 H     83  70  68     0.965038859321    89.72331321    78.19918593
 H     83  70  68     0.944510455209    73.26199664   178.71263166
 O     84  83  70     2.248844147557   133.14138657   318.67884011
 H     86  84  83     0.979132268899   108.95669743   155.17261602
 H     86  84  83     0.955562661472    84.95155378    47.57048074
 O     79  77  42     1.768671818060   166.64906906   215.21485500
 H     89  79  77     1.002297361066   145.02595281   164.83830549
 H     89  79  77     0.960260381355   112.08638952   358.21482501
 O     21  20  14     1.948589233266   158.69747186   334.30682986
 H     92  21  20     0.989242134161   119.13494176   170.94888035
 H     92  21  20     0.974525525576   127.87718175    34.07927323
 O     23   8   7     2.720753572083   122.81637185    82.43616168
 H     95  23   8     0.921357693841   113.82242958   335.47838521
 H     95  23   8     0.973806962390    14.07912564    15.18557267
 O     19  17  15     2.130281671517   126.46242231   150.12681680
 H     98  19  17     0.971648084442   142.84009660   225.87738079
 H     98  19  17     0.977445650663    86.99933144   119.85988866
 O     76  74  29     1.920234360697   157.30321491   258.99588468
 H    101  76  74     0.963379468330   108.59518300     7.66724549
 H    101  76  74     0.993428407083   139.64997441   177.23048375
 O     73  71   5     1.692040188648   178.31458356   175.38439800
 H    104  73  71     0.952732911156   118.46321614   327.02850697
 H    104  73  71     0.925904962726   133.58459132   129.63163085
 O     30  29   3     2.665595618244    87.67945370   165.77978749
 H    107  30  29     0.947048045244    85.23508114   130.37653157
 H    107  30  29     0.945409963984    40.71602421   355.87316363
 O     55  53  44     2.678861698558   115.31741837   293.71004236
 H    110  55  53     1.017988212112    64.44237667   232.60376628
 H    110  55  53     0.955562661472   133.42709981   325.89683042
 O     28  26  16     1.878004259846   150.49132378    67.35978001
 H    113  28  26     0.980102035504   104.94871471   219.73347916
 H    113  28  26     0.995087935813   146.98929086    52.99231029
 O     94  92  21     1.840081519933   157.53286074   164.98918572
 H    116  94  92     0.953624664111   104.98776428   171.85484897
 H    116  94  92     0.974782026917   116.60229348    58.91414538
 Q    118 116  94     5.346484826500   152.85938592   308.40557222
 Q    119 118 116     1.434921600646    83.63806956   192.86327094
 Q    120 119 118     0.808455317256    27.62751125    69.98686592
 Q     61  59  20     4.192302470004    87.02729569   192.48815264
 Q    122  61  59     1.582213639178    98.90338997    17.02711312
 Q    123 122  61     0.861974477580    25.69165475   178.21218712
 Q     61  59  20     5.738135585711   163.99370523   224.62469009
 Q    125  61  59     1.536033853794    79.81135820    79.21368575
 Q    126 125  61     0.823528991597    23.74326333    87.55023827
 Q     61  59  20     2.443951718017   165.02452027    60.39732248
 Q    128  61  59     1.537530487503    82.13492007   165.19181944
 Q    129 128  61     0.837735041645    24.48598689    28.30850871
 Q    123 122  61     3.784521105768   173.72099799    53.18834634
 Q    131 123 124     1.544668249172   111.90609506   149.98049648
 Q    132 131 123     0.842674314311    24.75910484     5.50961004
 Q    133 132 131     2.271167100854    93.80184277   231.60897432
 Q    134 133 132     1.600031249695   134.95804130   344.07750192
 Q    134 133 132     0.862902080192   150.84508660    10.79935116
 Q     93  92  21     2.996180902416   152.91083094    81.30988251
 Q    137  93  92     1.660602300372   167.69697536   334.89399677
 Q    138 137  93     0.892468486839    21.82587548    56.02259621
 Q    138 137 139     3.439185950192    84.07842136   105.60621274
 Q    140 138 137     1.560416611037   118.87603559    48.44562212
 Q    140 138 137     0.850764362206    95.38515022    44.89274632
 Q     82  80  46     2.901654700339   123.00489274   285.45234456
 Q    143  82  80     1.553769609691    66.51054989   143.07576535
 Q    143  82  80     0.835942581760    51.40280424   162.89931827
 Q    143  82  80     4.256618376129   156.61630391    28.07145873
 Q    146 143  82     1.513604968279   138.34989594    14.72107749
 Q    146 143  82     0.814739222083   130.07316679    48.75879489
 Q    107  30  29     1.781039022593   118.05564176   246.86877264
 Q    149 107  30     1.572800050865   142.30703075   197.80684966
 Q    150 149 107     0.856037382361    23.78727976   202.10793634
 Q    139 138 137     4.794934827503    85.75046392   264.34177013
 Q    152 139 138     1.528724958912    49.50660800   277.36002825
 Q    153 152 139     0.826801064344    25.77490777   117.89574515
 Q    150 149 107     3.071384052834   116.19774751   167.21979245
 Q    155 150 149     1.441839103368   116.29112599    35.01828635
 Q    155 150 149     0.810740402348   102.22545273    60.94767922
 Q     78  77  42     2.689869885329   164.10171268    88.18954811
 Q    158  78  77     1.599406139791    63.25911198   256.78184701
 Q    158  78  77     0.855569985448    41.14654790   250.54942369
 Q     74  29   3     1.765927518331    79.48805241   237.29375617
 Q    161  74  29     1.331390250828   150.57794216   212.31281712
 Q    162 161  74     0.764852927039    29.81821663   200.45964325
 Q    128  61  59     3.248399605960   112.23857260    88.64802968
 Q    164 128  61     1.573721703479    97.93703559   217.87183516
 Q    165 164 128     0.845990543682    25.25501225   243.77221142
 Q    136 134 133     3.600083332369   102.78591523    64.21672341
 Q    167 136 134     1.547675676620    16.25987237   246.68366926
 Q    168 167 136     0.814493707772    23.65005033   183.11853922
 Q     83  70  68     2.292444110551   125.69025891   247.26792116
 Q    170  83  70     1.639176622576   163.96391398   198.62832986
 Q    171 170  83     0.875271386485    22.33375383    13.12504088
 Q    119 118 116     2.480766010731    51.93391672    71.16547694
 Q    173 119 118     1.581676325928   154.86069486    35.31413238
 Q    174 173 119     0.846758525201    23.69414555    53.20966668
 Q    163 162 161     2.038430768999   127.06031996   212.26359759
 Q    176 163 162     1.582213639178   135.16645520     3.64501302
 Q    177 176 163     0.864985549012    25.34112104   207.47208718
 Q     32  20  14     3.713125368204    80.65995278   243.39249790
 Q    179  32  20     1.602591651045   103.06227229    59.27807243
 Q    180 179  32     0.869770084563    22.93459123   124.08917687
 Q    155 150 149     4.942367853570    71.98154504   249.97366776
 Q    182 155 150     1.543826415113    21.91886148    22.68714843
 Q    183 182 155     0.832406150866    25.95233890   186.53541620
 Q    147 146 143     2.131314148595   149.77449659   217.94547138
 Q    185 147 146     1.492280134559    78.35092873   316.90733291
 Q    185 147 146     0.808826310156    80.85768063   291.11853381
 Q     39  38  27     2.676303420765   110.68395212   180.65067580
 Q    188  39  38     1.528332424573    72.36881173   175.43369108
 Q    189 188  39     0.840059521701    27.05446073   284.91006119
 Q     41   9   7     3.743233895978   143.35048163   228.22984444
 Q    191  41   9     1.630460057775   114.52524716    44.56350374
 Q    191  41   9     0.866775634175    96.23892634    33.24110307
 Q    170  83  70     3.003647782281   110.84221393    91.15311099
 Q    194 170  83     1.551644289133    92.97886809   217.68525861
 Q    194 170  83     0.853111950450   115.39198302   204.44802435
 Q    175 174 173     3.171261578615    83.59627951   165.96805264
 Q    197 175 174     1.642010962205   105.06112831   332.86595521
 Q    198 197 175     0.881816307402    21.45677363   211.53829900
 Q    104  73  71     2.210361961309   100.52703744   242.86626363
 Q    200 104  73     1.536587127370   124.29045155   139.74576013
 Q    200 104  73     0.827586853448   150.74822329   143.93167407
 Q    201 200 104     2.248488381113   127.87784560    16.81130293
 Q    203 201 200     1.544182631686    91.75277261   150.03293326
 Q    203 201 200     0.848115558164    71.02069482   164.10365228
 Q     35  28  26     1.731531114361   111.61961665   281.13171927
 Q    206  35  28     1.625176913447   155.98211174    94.61266224
 Q    207 206  35     0.865158944934    23.82690141   163.37469104
 Q     52  50  40     6.707160352936   125.38652907   277.40181829
 Q    209  52  50     1.520953648209    89.14288579   237.61504433
 Q    210 209  52     0.830602191184    25.34604131    14.33733933
 Q    191  41   9     3.970516339218   122.48604271   301.46032884
 Q    212 191  41     1.573022568179    56.81887760   157.11694867
 Q    212 191  41     0.852525659438    49.69915882   186.03086119
 Q     95  23   8     3.291534596507   127.31607490   118.27761616
 Q    215  95  23     1.515717651807   115.15014625    95.43005245
 Q    216 215  95     0.823346828499    23.04161321    69.06164493
 Q    135 134 133     2.380084032130   145.40860708   336.22528779
 Q    218 135 134     1.393592479888    77.83421819   283.47523957
 Q    219 218 135     0.793347338812    28.88027472    45.08601237
 Q    158  78  77     2.500999800080   116.07410271   330.72317932
 Q    221 158  78     1.633095220739   105.36028595    63.37288109
 Q    221 158  78     0.869770084563   101.83392765    85.23705054
 Q    156 155 150     4.269027992412   154.18100467   143.13227449
 Q    224 156 155     1.544312144613    66.01329364   293.95719969
 Q    225 224 156     0.834925146345    22.53903600   253.84594946
 Q     52  50  40     2.078797729458   173.53653830   304.88575886
 Q    227  52  50     1.518189711466    81.78602762    71.59398395
 Q    228 227  52     0.832045671823    25.98545851    66.37935724
 Q    188  39  38     4.564581032253   109.89927193   292.03286492
 Q    230 188  39     1.559519156663    66.62120209   338.37481846
 Q    231 230 188     0.841783820229    22.29942002   337.44995497
 Q     64  62  63     2.544032232500   161.05233040   214.27362603
 Q    233  64  62     1.480743056712    58.18699010   202.48491847
 Q    233  64  62     0.815107354893    31.80985398   197.42545274
 Q    174 173 119     3.251768749465    91.69575624   173.80873982
 Q    236 174 173     1.584361069958   107.01056024   156.88722557
 Q    237 236 174     0.867179335547    24.03515418    65.36621760
 Q    145 143  82     1.956834177952    98.19601695    69.86744252
 Q    239 145 143     1.556920036482   149.54935521   299.58749768
 Q    239 145 143     0.834386001800   165.03797404     2.54442188
 Q     68  31  29     3.338277999209   145.42500318    71.74116627
 Q    242  68  31     1.499666629621    12.76866929     0.92764619
 Q    243 242  68     0.825711814134    25.44239035   176.85054726
 Q    212 191  41     2.028940610269   115.81187837    62.66986984
 Q    245 212 191     1.492481155660    77.86434606   294.37864077
 Q    245 212 191     0.813510909577    72.03477065   266.38925676
 Q    234 233  64     4.285230448879    94.74415578    87.50999480
 Q    248 234 233     1.531959529492   138.86028317    37.64845596
 Q    249 248 234     0.844334057112    25.37429432    18.73665115
 Q    234 233  64     3.511153656564    84.97491944   152.50159554
 Q    251 234 233     1.588363938145   124.04446066    67.59758511
 Q    252 251 234     0.857962703152    22.74302404    19.58701952
 Q    152 139 138     2.374363072489    97.82077397   146.05508472
 Q    254 152 139     1.550548290122    78.79819633   200.85936822
 Q    254 152 139     0.836002392341    58.08422065   213.00723862
 Q    153 152 139     2.381806037443   167.74096142   324.56309819
 Q    257 153 154     1.458012345627    69.40249246   254.15865585
 Q    258 257 153     0.798561206170    27.54871141   330.14394085
 Q    151 150 149     2.149627874773    98.66395506   248.35603617
 Q    260 151 150     1.524991803257   164.34771968     2.84882435
 Q    261 260 151     0.839583229942    25.97730177   143.60615302
 Q    100  98  19     2.687954612712   142.63631451    58.66518876
 Q    263 100  98     1.590251552428    52.00952069   237.03341980
 Q    264 263 100     0.841189633793    23.96339176   330.70530577
 Q    259 258 257     2.227150646005    93.05870325   206.94305574
 Q    266 259 258     1.497931907665    88.86985278   317.72380178
 Q    267 266 259     0.821522975942    25.61960576   165.58021828
 Q    221 158  78     3.340389198881   162.79086053   235.62708636
 Q    269 221 158     1.525417975507    38.68336396   194.34958953
 Q    270 269 221     0.816088230524    25.90395954   214.06475967
 Q    251 234 233     2.215626322285   116.96796786   164.90047650
 Q    272 251 234     1.598937146982   157.01556964   234.15085755
 Q    273 272 251     0.862612311528    22.56208994   158.67184613
 Q    246 245 212     2.146392322014   138.94347720   146.02719807
 Q    275 246 245     1.560929210438   108.70413426     5.74253741
 Q    276 275 246     0.838629834909    23.37565090    11.68367194
 Q    144 143  82     2.147626596967    72.01379341   236.30118705
 Q    278 144 143     1.542108945568    98.19879250    86.66081576
 Q    278 144 143     0.844037913840   112.38092471    66.03910899
 Q    162 161  74     2.651094113758   134.66505389    21.78678396
 Q    281 162 161     1.591383046284    47.00347473   143.58139905
 Q    282 281 162     0.860058137570    23.45413893   345.00597321
 Q    107  30  29     1.758323064741   134.26828550    40.56717758
 Q    284 107  30     1.540714120140   121.01046641    16.78100158
 Q    284 107  30     0.850999412456   147.42215292    19.51887464
 Q     59  20  14     2.057231148899    85.02596384   152.82553423
 Q    287  59  20     1.475466028074   147.55945423   235.76811152
 Q    288 287  59     0.820000000000    27.88504383   180.88655559
 Q    280 278 144     1.917733036687   111.84916511   283.64594470
 Q    290 280 278     1.599656213066   150.32214732   349.54116776
 Q    290 280 278     0.866083136887   165.80456691    41.84673377
 Q    146 143  82     2.297085109438    81.52045816   249.22818011
 Q    293 146 143     1.502963738751    74.10908619   333.94462422
 Q    294 293 146     0.817373843477    25.33819923    59.98928126
 Q    182 155 150     2.996581385512    67.90901620   128.27736771
 Q    296 182 155     1.528692251567   122.13902343   188.08054030
 Q    296 182 155     0.831925477432   142.10623817   207.72858453
 Q    240 239 145     2.542498770894   155.72251887    90.95641977
 Q    299 240 239     1.572927207470    75.20103522    95.52961973
 Q    299 240 239     0.861220064792   100.11882028    97.71505453
 Q     96  95  23     2.647432718692   141.11810840   177.90308936
 Q    302  96  95     1.538505768595    88.03728283   155.85758943
 Q    303 302  96     0.841783820229    26.15283254    10.95501149
 Q    101  76  74     1.813146436447    91.67714928   275.67941658
 Q    305 101  76     1.479019945775   144.65862354    82.21963166
 Q    305 101  76     0.793284312211   169.73083040    97.41493086
 Q    307 305 306     2.003546854955   108.37010382   247.74166236
 Q    308 307 305     1.598186472224   121.39382741   128.64263180
 Q    309 308 307     0.859011059300    23.01325802   160.97933811
 Q    170  83  70     2.334137956506    97.50831512    27.57977428
 Q    311 170  83     1.610124218810   122.76779469   237.23459627
 Q    312 311 170     0.854224794770    22.26054172   322.48392990
 Q    224 156 155     2.532153233910    72.04191657    90.98476641
 Q    314 224 156     1.575404709908    67.55887330   119.05328907
 Q    314 224 156     0.849176071260    44.64664644   123.77350524
 Q    248 234 233     2.882117277281    67.16590400   202.62973736
 Q    317 248 234     1.626191870598    50.18750158   196.70004033
 Q    318 317 248     0.869655104050    21.11206119   328.59653714
 Q    314 224 156     2.148324928869    75.86892129    28.45788202
 Q    320 314 224     1.578670326572   103.81243050   220.69770275
 Q    321 320 314     0.846049643933    21.87113168    93.29623146
 Q    151 150 149     2.010497450881    93.85133508   108.19493383
 Q    323 151 150     1.477497884939   139.13633482   111.22842472
 Q    324 323 151     0.813387976307    26.46935371   186.83758648
 Q     92  21  20     1.873099036357    98.04806684   284.36244648
 Q    326  92  21     1.541103500742   154.36027614   284.09950374
 Q    327 326  92     0.825711814134    25.83745250   208.27950009
 Q    143  82  80     2.569844353263   130.25586040   205.13904011
 Q    329 143  82     1.615827961139   145.23721074   140.25869847
 Q    330 329 143     0.877268487978    23.41331927   332.73289164
 Q     51  50  40     2.209208002882   175.51995997   192.88387965
 Q    332  51  50     1.522005256233    89.42062975    54.96333444
 Q    332  51  50     0.825469563340    71.32589473    37.64841728
 Q    208 207 206     2.845522799065    85.29109431   222.89909756
 Q    335 208 207     1.511985449665    91.77546701   262.40052011
 Q    336 335 208     0.812773031049    24.49463803   140.20565837
 Q    184 183 182     1.778398155645   135.20479377   225.85137246
 Q    338 184 183     1.622374802566   146.72912475   222.80920844
 Q    338 184 183     0.870000000000   164.60633575   180.92580981
 Q    321 320 314     2.286197716734   165.51316393    15.44901539
 Q    341 321 322     1.431188317448    87.17432315   185.86627692
 Q    341 321 322     0.797621464104    68.69312074   166.66800212
 Q    332  51  50     2.988879388667   158.61156205   333.01406727
 Q    344 332  51     1.511952380202    73.52482699    54.01531648
 Q    344 332  51     0.823346828499    99.62364713    54.87005379
 Q    203 201 200     2.289323044046    83.96599702   299.68275102
 Q    347 203 201     1.429020643658    70.73478040   109.92500715
 Q    348 347 203     0.806597793203    27.66195452   250.03817264
 Q    318 317 248     3.547816229739    99.04989815   218.12381014
 Q    350 318 317     1.626099627944    51.48414612    32.86369633
 Q    350 318 317     0.863828686720    37.62555857    56.62582238
 Q    144 143  82     2.582208357201   148.75714313     1.28458018
 Q    353 144 143     1.556245481921   127.24634233    26.50069125
 Q    353 144 143     0.839344982710   126.76692798   355.94345454
 Q     71   5   4     2.054920923053    84.15570118     4.09232725
 Q    356  71   5     1.419401282231   136.57878933   201.49799158
 Q    356  71   5     0.780384520605   154.07085702   163.98043104
 Q     58  56  14     2.391338537305   142.19935838    17.51209009
 Q    359  58  56     1.609005904278    49.24035243   215.60743407
 Q    360 359  58     0.851821577562    21.57029464   303.24651531
 Q    344 332  51     2.493290997858    54.13921341   224.72563758
 Q    362 344 332     1.482632793378    64.57454555   110.59479583
 Q    362 344 332     0.833606621855    46.11464810    84.90216476
 Q    197 175 174     3.042548274062    67.60346831   255.90363104
 Q    365 197 175     1.612885612807    54.70444209   341.52869879
 Q    366 365 197     0.864985549012    22.36281127   248.66403287
 Q    353 144 143     2.197703346678    69.08770548   169.33993151
 Q    368 353 144     1.461779737170    67.13258709    78.73664909
 Q    368 353 144     0.808022276921    54.19458554    50.18171634
 Q    297 296 182     2.411410375693   151.97638525   111.20350011
 Q    371 297 296     1.451516448408    74.21421845    27.73684535
 Q    371 297 296     0.816639455329    98.78033946    40.34148990
 Q    142 140 138     1.989220953037    99.21110361   289.59314000
 Q    374 142 140     1.487850798971   143.57993587   203.11779656
 Q    375 374 142     0.786066154977    25.76249886   114.44705848
 Q    331 330 329     2.097689204816   101.82795590   217.67046509
 Q    377 331 330     1.473227748856   126.40261982   147.42670572
 Q    378 377 331     0.803305670340    26.18490669   202.55690857
 Q     48  47  24     1.931372568926   157.57782693   156.14845908
 Q    380  48  47     1.498966310495    74.93436955   198.40161770
 Q    381 380  48     0.823468275042    25.97113214   268.12072408
 Q    293 146 143     2.151487857275   116.01036743   220.79706398
 Q    383 293 146     1.533818763740    87.24352437   244.81291215
 Q    384 383 293     0.835463942968    26.15864935   329.61305320
 Q    274 273 272     1.856717533714    90.37562419   145.37178257
 Q    386 274 273     1.510397298726   135.34786933    87.25343735
 Q    387 386 274     0.830301150186    27.33993761   174.13388976
 Q    209  52  50     3.889485827201    55.51297483    69.25189521
 Q    389 209  52     1.546706177656    53.74238031    63.42580479
 Q    389 209  52     0.839404550857    73.94184825    78.11015808
 Q    333 332  51     2.424582438277    74.55107515    97.61326202
 Q    392 333 332     1.505622794726   123.48212858   136.93749253
 Q    393 392 333     0.830662386292    26.00935776    13.17100589
 Q    335 208 207     2.536769599313    74.61070074    91.92899868
 Q    395 335 208     1.563137869799    58.63334702    34.63288778
 Q    395 335 208     0.835404093837    51.63978594    62.26729019
 Q    281 162 161     1.972460392505    75.84922758    33.64055054
 Q    398 281 162     1.683478541592   114.90971524   263.85051731
 Q    399 398 281     0.886058688801    20.31241279   229.99419851
 Q     38  27  26     2.075764919253    93.49104162   297.87817487
 Q    401  38  27     1.483408237809   153.57984763   224.13658301
 Q    402 401  38     0.830301150186    28.87961296   121.43129297
 Q    395 335 208     3.040164469235    97.17757640   243.92156785
 Q    404 395 335     1.514133415522    53.25802372    45.04430636
 Q    405 404 395     0.811788149704    23.44259334   359.23496818
 Q    185 147 146     2.116057655169    93.84209108   102.92613972
 Q    407 185 147     1.382823199111   102.40312237   345.12405566
 Q    407 185 147     0.786447709641    75.43863192   334.21086783
 Q    125  61  59     2.152812114422    82.24312263   294.59308809
 Q    410 125  61     1.490838690134    78.54682479   268.83966275
 Q    410 125  61     0.820853214649    72.46906319   241.55120842
 Q    123 122  61     2.204744883201   107.60550893   336.36826935
 Q    413 123 122     1.602186006680    76.71883827   166.92166401
 Q    413 123 122     0.862844134244    62.53082758   147.46560072
 Q    356  71   5     2.172325942394    62.75476342   139.98307763
 Q    416 356  71     1.573848785621   115.51337302   195.05069031
 Q    416 356  71     0.837436564762   141.71252615   198.93592064
 Q     86  84  83     2.201045206260    86.85455390   269.03743335
 Q    419  86  84     1.558492861710   103.40570226   110.35665987
 Q    419  86  84     0.853287759200   124.17924344   124.53267324
 Q    233  64  62     2.670767679900   134.70321848     1.54457612
 Q    422 233  64     1.467548977036    79.78931341   176.30254067
 Q    422 233  64     0.822253002427    58.20980945   195.66907250
 Q    297 296 182     2.301955690277   119.66795136   352.38885640
 Q    425 297 296     1.575468184382    68.96070036   229.60074023
 Q    426 425 297     0.839106667832    22.81006929   337.50296004
 Q    288 287  59     3.195058684907   105.28802390   271.90483422
 Q    428 288 287     1.603153143028    88.17863776    72.35754653
 Q    428 288 287     0.860116271210   109.24933521    62.50206718
 Q    304 303 302     2.345548976253   112.05508887   112.80184247
 Q    431 304 303     1.569617787871   163.37957651   296.55840223
 Q    432 431 304     0.851528038294    23.88599334   175.92121687
 Q    318 317 248     2.199409011530    94.26669097   103.17759379
 Q    434 318 317     1.401748907615    92.51712498   203.55645601
 Q    435 434 318     0.798185442112    29.61443312   326.72337743
 Q    387 386 274     2.522102297687   161.57971289   104.44296424
 Q    437 387 386     1.572418519352    65.16917190   271.31677347
 Q    438 437 387     0.860755482120    25.32442369   308.92891693
 Q    291 290 280     2.502238997378   159.06948795   103.27855464
 Q    440 291 290     1.539545387444   120.80782493   304.64683940
 Q    441 440 291     0.853580693315    26.26024876    67.77593140
 Q    121 120 119     2.141915030994   106.38915317   206.14416046
 Q    443 121 120     1.641066726249   135.92735898   144.26439333
 Q    444 443 121     0.888144132447    23.52153444   202.24402950
 Q    365 197 175     2.808237881662   117.97829163   121.30048439
 Q    446 365 197     1.501932089011    51.64100506   301.02425162
 Q    447 446 365     0.832706430863    25.99931130     2.94558793
 Q    443 121 120     3.401690756080    92.26847653   297.00629369
 Q    449 443 121     1.567290655877    79.37950197   170.41553931
 Q    449 443 121     0.854692927314    85.99822291   193.66168408
 Q    440 291 290     2.789354764099   131.03861640   139.55665098
 Q    452 440 291     1.539805182483   125.85380099   143.54159175
 Q    453 452 440     0.852877482409    26.59625948    89.49997971
 Q     38  27  26     1.824362902495   128.67199531   169.01567515
 Q    455  38  27     1.555956297587   142.33995498    85.87029690
 Q    456 455  38     0.838868285251    24.86998764   215.61384346
 Q    348 347 203     2.113646138785   108.62204322    77.42830223
 Q    458 348 347     1.579430277030    83.01458260   225.11181756
 Q    458 348 347     0.851821577562    68.76882423   244.77973134
 Q    311 170  83     2.366706572434   151.31408344    47.06853555
 Q    461 311 170     1.543243337909    96.03817029   336.98564495
 Q    461 311 170     0.841902607194    90.33356218     1.70854536
 Q    347 203 201     2.385749358168    97.62062245   244.90206284
 Q    464 347 203     1.545121354457    73.19593936    58.46777553
 Q    465 464 347     0.842080756222    24.83406351    20.39599215
 Q    306 305 101     2.216867158853   156.88209204   353.83488090
 Q    467 306 305     1.470884087887    75.67285616    31.39821551
 Q    468 467 306     0.804673846972    25.58797677   319.85683373
 Q    188  39  38     2.339465750978   145.58810014   308.45855136
 Q    470 188  39     1.491743945857    65.26398937   359.38847174
 Q    470 188  39     0.821218606706    52.03090233    25.73599798
 Q    175 174 173     2.058956046155    98.93565903   260.48563383
 Q    473 175 174     1.550677271388   148.63801906   104.19540958
 Q    473 175 174     0.843682404700   159.72744128    52.69670164
 Q    240 239 145     2.298456003495   116.09415774   278.16192882
 Q    476 240 239     1.545347857280    76.88751139   117.20493040
 Q    477 476 240     0.826196102629    25.13112232    24.91921057
 Q    191  41   9     2.274313083109    72.96582116   316.51971887
 Q    479 191  41     1.482194319244    83.00202718   225.43898855
 Q    479 191  41     0.818901703503   106.13261197   238.75166491
 Q    194 170  83     2.045580602176    69.77001375   329.22913314
 Q    482 194 170     1.455197581086   104.53753583    36.00862890
 Q    482 194 170     0.796868872525    76.74314884    38.22120215
 Q    139 138 137     2.319827579800   129.61058094   136.38498113
 Q    485 139 138     1.481789458729   113.97162069   267.67033542
 Q    485 139 138     0.813019064967   135.05808445   288.81483199
 Q    189 188  39     2.108079694888   108.22817258   127.94218255
 Q    488 189 188     1.511820095117    96.41346605   229.17103466
 Q    489 488 189     0.822192191644    24.84100939    16.68865302
 Q     41   9   7     2.222656068761   159.76437449   314.03637552
 Q    491  41   9     1.545833108715   119.99754166   168.78485011
 Q    491  41   9     0.843326745692   141.06308601   153.07056976
 Q    127 126 125     2.251133048045   132.12141242   183.73629805
 Q    494 127 126     1.470408106615   160.52995348   246.81326032
 Q    495 494 127     0.802558409089    26.91071983   178.91509779
 Q    142 140 138     2.202430475634   114.70073503    29.88950216
 Q    497 142 140     1.505622794726   141.23288898   180.49811294
 Q    498 497 142     0.822435407798    23.84284284   176.42258707
 Q    217 216 215     1.921379712602   108.64274896   181.01329481
 Q    500 217 216     1.532905737480   127.87410640   329.49084355
 Q    500 217 216     0.832826512546   152.79822160   323.95764550
 Q    394 393 392     2.165640782771    98.61927724   206.37199149
 Q    503 394 393     1.484250652686   139.05155238   316.44363286
 Q    503 394 393     0.812711510931   158.46687156   349.28346561
 Q    405 404 395     2.340106835168   151.96248288   188.72865214
 Q    506 405 404     1.489328707841    71.75925796   272.99427996
 Q    507 506 405     0.832886546896    27.97491489   286.60107293
 Q     78  77  42     2.319504257379   128.53260296   247.94773959
 Q    509  78  77     1.563937338898    80.25040659   335.52293533
 Q    509  78  77     0.837973746605   102.77520734   327.04561184
 Q    256 254 152     2.558456565979    94.92430032    85.86401976
 Q    512 256 254     1.596997182214   112.81019585   247.96719968
 Q    512 256 254     0.842080756222   122.20178961   224.94079507
 Q     32  20  14     1.970228413154   128.00914819   134.10841717
 Q    515  32  20     1.557979460712   175.35646736   313.74636297
 Q    516 515  32     0.853463531734    24.37042482   278.12416847
 Q    183 182 155     2.409730275363   121.82566857   308.34175522
 Q    518 183 182     1.532677395932    85.75478792    82.31153378
 Q    518 183 182     0.851410594249    68.97764506   102.56307237
 Q    218 135 134     2.787651341183    88.89630367    71.67560800
 Q    521 218 135     1.584108582137   161.42480049   308.67337178
 Q    521 218 135     0.858719977641   140.51791071   286.79429418
 Q    450 449 443     2.835066136795   122.69863513   131.58363613
 Q    524 450 449     1.585528303122    80.52457713   129.73067537
 Q    525 524 450     0.861684396981    24.06267818   224.58090746
 Q     75  74  29     2.409003943542   128.04941743   204.21092012
 Q    527  75  74     1.495091970415    92.99526094   183.21505096
 Q    527  75  74     0.830782763423    72.11597182   199.33840830
 Q    390 389 209     2.343373636448   171.51087688   291.22991852
 Q    530 390 391     1.483003708694    71.15903228   165.74645212
 Q    531 530 390     0.798561206170    24.69053677   304.17671864
 Q    479 191  41     2.072944765304    75.42872447    59.42119268
 Q    533 479 191     1.480979405664    83.80857507   261.35912971
 Q    533 479 191     0.815536633144    83.71407182   235.50195716
 Q    370 368 353     2.250577703613    88.92555270   214.19671804
 Q    536 370 368     1.501499250749   128.97545759   244.51851322
 Q    537 536 370     0.819939022123    24.87746325   234.54242234
 Q    461 311 170     2.190045661624   120.56197860   160.83700827
 Q    539 461 311     1.562977926907    80.08321385    89.01244407
 Q    540 539 461     0.855394645763    25.15166883   308.08037849
 Q    197 175 174     2.573985236943   118.18066263   109.99412741
 Q    542 197 175     1.485294583576    90.74485649    84.42641108
 Q    543 542 197     0.815414005276    26.48747138   303.66575832
 Q     32  20  14     2.018167485617    80.05579640   209.92475647
 Q    545  32  20     1.635512152202   161.61151983    13.58289174
 Q    546 545  32     0.883742043811    22.65987051   136.19142593
 Q    421 419  86     2.226319833267   119.77924584   175.83588906
 Q    548 421 419     1.488018817085   148.03204297   196.71218193
 Q    548 421 419     0.822313808713   153.18009952   142.56850324
 Q    130 129 128     2.099642826768   115.38654911   121.98772484
 Q    551 130 129     1.489798644113   136.90856605   304.07177245
 Q    551 130 129     0.810061726043   157.97378728   274.99110632
 Q    437 387 386     2.216122740283   138.05440437    87.17509547
 Q    554 437 387     1.530392106618    86.53466860   308.68298815
 Q    555 554 437     0.849588135510    26.36103354   326.14213584
 Q    433 432 431     1.966977376586    81.51976153   281.38112285
 Q    557 433 432     1.567992346920   140.44603625     3.02561983
 Q    558 557 433     0.849293824303    24.89979683   172.05745090
 Q     95  23   8     2.049072961122    92.01372356    98.40084842
 Q    560  95  23     1.626530048908   143.29364321    81.11109994
 Q    560  95  23     0.870287308881   163.42705956    97.02519736
 Q    131 123 124     3.568655208899    97.32014415   263.95562879
 Q    563 131 123     1.570636813525    35.22920007   308.72504616
 Q    563 131 123     0.853756405540    57.36218891   323.90566408
 Q    180 179  32     2.438913692610   155.26916951    69.89646394
 Q    566 180 179     1.438228076489    82.84499659   181.44216823
 Q    566 180 179     0.800374912151    58.50484974   199.75141336
 Q    511 509  78     2.264994481229    93.82153332   268.57567523
 Q    569 511 509     1.526433752247   139.43879111    44.84997256
 Q    569 511 509     0.838212383588   147.07460165    84.63846450
 Q    451 449 443     2.147510186239   138.45387249    70.04771958
 Q    572 451 449     1.566077903554   129.71143426   203.58902006
 Q    572 451 449     0.848410278108   142.03925954   173.31549804
 Q    487 485 139     1.915854900560   113.19942445    51.07486532
 Q    575 487 485     1.622128231676   143.56215695   193.75071751
 Q    575 487 485     0.876241975712   160.58588904   229.96013443
 Q    527  75  74     2.532725804346   145.09457196    61.26809054
 Q    578 527  75     1.572927207470    65.54033141   347.47938729
 Q    579 578 527     0.837257427557    23.18350345   327.98492011
 Q    141 140 138     2.224994382015   120.05224330   152.98696706
 Q    581 141 140     1.414001414426    67.48773166   214.59316247
 Q    582 581 141     0.800687204843    28.83471191   305.99987162
 Q    244 243 242     2.144527920079   108.29639021   247.90526816
 Q    584 244 243     1.479121360809   159.68960552   297.76081070
 Q    584 244 243     0.810555365166   171.89598937   161.98433494
 Q    499 498 497     1.998449398909   113.20450701   204.88861619
 Q    587 499 498     1.617436242947   146.01738718   222.08286593
 Q    587 499 498     0.878862901709   162.55724010   263.10707671
 Q    355 353 144     1.923564399754   110.67355301   247.97838758
 Q    590 355 353     1.521906698849   143.03598617   242.39909527
 Q    591 590 355     0.836181798415    25.93799253   148.45091513
 Q     77  42  41     1.862954642497   131.32050835   159.73582739
 Q    593  77  42     1.523220272974   170.95447468    20.79443148
 Q    594 593  77     0.820304821393    25.91069349   198.12611278
 Q    148 146 143     2.032240143290   127.86053741   355.14859756
 Q    596 148 146     1.418943268774   121.30691356   352.63036815
 Q    597 596 148     0.806597793203    28.75293970   196.85949569
 Q    315 314 224     2.017349746573   166.45143578   134.42458513
 Q    599 315 316     1.599187293596   103.07439399   220.66964924
 Q    600 599 315     0.834505841801    23.54789133   353.77386485
 Q    192 191  41     2.361884840546    92.18466597    92.96964838
 Q    602 192 191     1.417074451114    76.10591210   186.24539184
 Q    603 602 192     0.794103267844    28.80115541   303.43949827
 Q    221 158  78     2.278903244984   105.18482476   245.41878453
 Q    605 221 158     1.589339485447    76.77198044    61.66286757
 Q    606 605 221     0.865678924313    23.38948743    33.24099866
 Q    420 419  86     2.009726349531   150.98359020    23.27527924
 Q    608 420 419     1.522235198647    86.10521033   186.92609859
 Q    609 608 420     0.827345151675    25.30150522    71.70073149
 Q    369 368 353     2.368163845683   119.91084664   163.35278383
 Q    611 369 368     1.564193082711    73.83957320   223.79244892
 Q    611 369 368     0.854809920392    63.86791196   199.03294673
 Q    492 491  41     2.735854528296   150.84613663   179.56094418
 Q    614 492 491     1.627820628939    85.34920075   154.34700611
 Q    615 614 492     0.867409937688    21.27056090   268.77861621

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.106091086380     0.00000000     0.00000000
 H      1   2   0     2.156193252663   104.81224638     0.00000000
 C      1   2   3     2.855488118980   116.75012819   243.42460439
 H      4   1   2     2.017852361985   105.98359946   180.26196153
 H      4   1   2     1.991039703885    98.41547529   299.84750380
 C      4   1   2     2.994664452989   110.48461346    61.52916852
 H      7   4   1     1.976639083056   114.81215939    48.30627434
 H      7   4   1     2.074399469190   110.03613311   293.25575175
 C      7   4   1     2.844963709429   112.24829856   167.46602888
 H     10   7   4     2.117589702053   110.11585754   129.02471253
 H     10   7   4     2.196882827996   111.82590653     8.99623528
 O     10   7   4     2.770237965730   109.38433833   249.14208264
 H     13  10   7     1.880918381540   110.21550239   206.19346238
 O      1   2   3     2.731226352504   111.51322681   117.64933509
 H     15   1   2     1.892935942327   110.28401897   349.94049621
 O     15   1   2     5.248882300486   128.03539185   201.32394361
 H     17  15   1     1.734538020795    18.58758807   298.01673712
 H     17  15   1     1.819247897727   132.51376409   280.68248766
 O     14  13  10     6.461481851598   132.66329822   311.57955790
 H     20  14  13     1.809209233836    81.27989681   314.33997346
 H     20  14  13     1.877878204373    27.64983131   170.44990466
 O      8   7   4     4.607600308185   157.56222656   186.04416526
 H     23   8   7     1.832254915681   145.14627682   271.04774523
 H     23   8   7     1.831572638645    71.72880830   347.63754706
 O     16  15   1     3.621230077875   152.99925264   105.40532604
 H     26  16  15     1.875880410434    60.25759783    79.27159896
 H     26  16  15     1.784866090971    83.32444526   189.40197934
 O      3   1   2     5.810592898916   140.47495513    84.37209676
 H     29   3   1     1.917210750455    48.46269711   249.31402289
 H     29   3   1     1.836343254529    61.57715188    23.61317208
 O     20  14  13     5.356065286167   119.20965247   214.04641647
 H     32  20  14     1.898398972279    14.97632398    73.70018288
 H     32  20  14     1.798419707635   111.66478107   327.60949699
 O     28  26  16     6.063400610160   105.70248826   143.44075948
 H     35  28  26     1.860204787255    78.89775195    36.72820715
 H     35  28  26     1.782463578038    40.65601793   169.00589743
 O     27  26  16     6.016099781543   110.55913533   176.29802265
 H     38  27  26     1.819149748343    85.89094864    33.08327137
 H     38  27  26     1.830304877968    16.36196277   231.47186211
 O      9   7   4     5.815783767739   171.47383443   312.64187993
 H     41   9   7     1.886226900783    68.61518839   355.98563832
 H     41   9   7     1.856649915989   104.31654251    96.58013891
 O     25  23   8     3.294470736358   147.74146109   101.54745130
 H     44  25  23     1.896611092109   147.01017965   331.30443069
 H     44  25  23     1.766767612109    80.44350571    73.05839850
 O     24  23   8     3.502575655750   172.25018917    51.21144945
 H     47  24  23     1.868919083525   115.17632334   188.94605261
 H     47  24  23     1.870256140632   137.37754827   333.40473270
 O     40  38  27     3.681136064098   143.36984820   205.06266551
 H     50  40  38     1.905721113874    90.16041405   282.92924797
 H     50  40  38     1.810787606423   110.99900686    33.47858566
 O     44  25  23     5.402799393105   106.65920496   163.06701585
 H     53  44  25     1.838966672776    19.75486281   129.58164154
 H     53  44  25     1.845073476099   122.22633801   164.75827520
 O     14  13  10     3.198553379408   167.77350018   182.19883351
 H     56  14  13     1.895481035748    95.40091640   261.78949445
 H     56  14  13     1.800404280859   107.94322633    13.95669542
 O     20  14  13     5.290828218169    96.75957426    53.56876977
 H     59  20  14     1.891709305743    22.60549856   292.26651874
 H     59  20  14     1.778351776534   115.72427390   261.69489637
 O     39  38  27     4.432445198817   141.84825527   338.88302782
 H     62  39  38     1.808123303442    72.07287359    24.21165123
 H     62  39  38     1.830207321543   174.93411552   211.20574161
 O     30  29   3     3.447494462813   155.01780256   275.58550048
 H     65  30  29     1.789761207681   111.90860063   200.30201196
 H     65  30  29     1.857130701639   136.82593922    18.89349147
 O     31  29   3     5.861228631564    83.77726792    78.44940126
 H     68  31  29     1.835467948530    89.56636543   171.86723132
 H     68  31  29     1.817480397868    20.90427837   337.93921138
 O      5   4   1     6.270389240595   141.30361011   129.30901555
 H     71   5   4     1.815514490967    49.54811364   138.73948331
 H     71   5   4     1.907594058910    81.57420407   278.57801891
 O     29   3   1     5.888369652423   137.99120410    60.00051385
 H     74  29   3     1.816202800437   156.90281029    11.92166804
 H     74  29   3     1.847877761191    55.96718146   346.01126637
 O     42  41   9     3.826450448851   165.88504479   126.75411370
 H     77  42  41     1.829621873752    98.55687108    51.57134085
 H     77  42  41     1.947518418169   104.17716272   304.63608652
 O     46  44  25     3.868449871389   172.22435315    98.91025140
 H     80  46  44     1.885374753958    85.61940097   288.10727205
 H     80  46  44     1.801296625464   144.81037228    29.75609926
 O     70  68  31     5.271489194156   105.75335103   177.26402562
 H     83  70  68     1.823659152709    89.72331321    78.19918593
 H     83  70  68     1.784866090971    73.26199664   178.71263166
 O     84  83  70     4.249699556754   133.14138657   318.67884011
 H     86  84  83     1.850291837105   108.95669743   155.17261602
 H     86  84  83     1.805751733984    84.95155378    47.57048074
 O     79  77  42     3.342305356918   166.64906906   215.21485500
 H     89  79  77     1.894067517167   145.02595281   164.83830549
 H     89  79  77     1.814629138016   112.08638952   358.21482501
 O     21  20  14     3.682299998380   158.69747186   334.30682986
 H     92  21  20     1.869396713701   119.13494176   170.94888035
 H     92  21  20     1.841586353855   127.87718175    34.07927323
 O     23   8   7     5.141479129124   122.81637185    82.43616168
 H     95  23   8     1.741113712741   113.82242958   335.47838521
 H     95  23   8     1.840228466224    14.07912564    15.18557267
 O     19  17  15     4.025648947279   126.46242231   150.12681680
 H     98  19  17     1.836148778145   142.84009660   225.87738079
 H     98  19  17     1.847104590546    86.99933144   119.85988866
 O     76  74  29     3.628717054662   157.30321491   258.99588468
 H    101  76  74     1.820523358187   108.59518300     7.66724549
 H    101  76  74     1.877307623045   139.64997441   177.23048375
 O     73  71   5     3.197492564133   178.31458356   175.38439800
 H    104  73  71     1.800404280859   118.46321614   327.02850697
 H    104  73  71     1.749706805590   133.58459132   129.63163085
 O     30  29   3     5.037245702261    87.67945370   165.77978749
 H    107  30  29     1.789661441176    85.23508114   130.37653157
 H    107  30  29     1.786565916210    40.71602421   355.87316363
 O     55  53  44     5.062314960925   115.31741837   293.71004236
 H    110  55  53     1.923718928453    64.44237667   232.60376628
 H    110  55  53     1.805751733984   133.42709981   325.89683042
 O     28  26  16     3.548913729447   150.49132378    67.35978001
 H    113  28  26     1.852124430402   104.94871471   219.73347916
 H    113  28  26     1.880443677855   146.98929086    52.99231029
 O     94  92  21     3.477250136763   157.53286074   164.98918572
 H    116  94  92     1.802089449722   104.98776428   171.85484897
 H    116  94  92     1.842071071141   116.60229348    58.91414538
 Q    118 116  94    10.103392101251   152.85938592   308.40557222
 Q    119 118 116     2.711608848869    83.63806956   192.86327094
 Q    120 119 118     1.527759141127    27.62751125    69.98686592
 Q     61  59  20     7.922303538869    87.02729569   192.48815264
 Q    122  61  59     2.989950463401    98.90338997    17.02711312
 Q    123 122  61     1.628895697057    25.69165475   178.21218712
 Q     61  59  20    10.843504776301   163.99370523   224.62469009
 Q    125  61  59     2.902683316102    79.81135820    79.21368575
 Q    126 125  61     1.556244257462    23.74326333    87.55023827
 Q     61  59  20     4.618399431579   165.02452027    60.39732248
 Q    128  61  59     2.905511543934    82.13492007   165.19181944
 Q    129 128  61     1.583089801498    24.48598689    28.30850871
 Q    123 122  61     7.151708437945   173.72099799    53.18834634
 Q    131 123 124     2.918999958699   111.90609506   149.98049648
 Q    132 131 123     1.592423674138    24.75910484     5.50961004
 Q    133 132 131     4.291883824985    93.80184277   231.60897432
 Q    134 133 132     3.023620867639   134.95804130   344.07750192
 Q    134 133 132     1.630648611954   150.84508660    10.79935116
 Q     93  92  21     5.661961353251   152.91083094    81.30988251
 Q    137  93  92     3.138083565062   167.69697536   334.89399677
 Q    138 137  93     1.686521023280    21.82587548    56.02259621
 Q    138 137 139     6.499119569493    84.07842136   105.60621274
 Q    140 138 137     2.948760049681   118.87603559    48.44562212
 Q    140 138 137     1.607711649070    95.38515022    44.89274632
 Q     82  80  46     5.483332718846   123.00489274   285.45234456
 Q    143  82  80     2.936199037526    66.51054989   143.07576535
 Q    143  82  80     1.579702543210    51.40280424   162.89931827
 Q    143  82  80     8.043842987501   156.61630391    28.07145873
 Q    146 143  82     2.860298864991   138.34989594    14.72107749
 Q    146 143  82     1.539634000300   130.07316679    48.75879489
 Q    107  30  29     3.365675986528   118.05564176   246.86877264
 Q    149 107  30     2.972161359552   142.30703075   197.80684966
 Q    150 149 107     1.617676213062    23.78727976   202.10793634
 Q    139 138 137     9.061113653981    85.75046392   264.34177013
 Q    152 139 138     2.888871506433    49.50660800   277.36002825
 Q    153 152 139     1.562427578844    25.77490777   117.89574515
 Q    150 149 107     5.804074711948   116.19774751   167.21979245
 Q    155 150 149     2.724681034543   116.29112599    35.01828635
 Q    155 150 149     1.532077326144   102.22545273    60.94767922
 Q     78  77  42     5.083117419154   164.10171268    88.18954811
 Q    158  78  77     3.022439581116    63.25911198   256.78184701
 Q    158  78  77     1.616792960900    41.14654790   250.54942369
 Q     74  29   3     3.337119382001    79.48805241   237.29375617
 Q    161  74  29     2.515962951438   150.57794216   212.31281712
 Q    162 161  74     1.445362564832    29.81821663   200.45964325
 Q    128  61  59     6.138585628802   112.23857260    88.64802968
 Q    164 128  61     2.973903030583    97.93703559   217.87183516
 Q    165 164 128     1.598690439447    25.25501225   243.77221142
 Q    136 134 133     6.803171557472   102.78591523    64.21672341
 Q    167 136 134     2.924683172942    16.25987237   246.68366926
 Q    168 167 136     1.539170045491    23.65005033   183.11853922
 Q     83  70  68     4.332091546262   125.69025891   247.26792116
 Q    170  83  70     3.097594901795   163.96391398   198.62832986
 Q    171 170  83     1.654023213315    22.33375383    13.12504088
 Q    119 118 116     4.687968362623    51.93391672    71.16547694
 Q    173 119 118     2.988935088510   154.86069486    35.31413238
 Q    174 173 119     1.600141714192    23.69414555    53.20966668
 Q    163 162 161     3.852075896366   127.06031996   212.26359759
 Q    176 163 162     2.989950463401   135.16645520     3.64501302
 Q    177 176 163     1.634585797433    25.34112104   207.47208718
 Q     32  20  14     7.016790046821    80.65995278   243.39249790
 Q    179  32  20     3.028459324984   103.06227229    59.27807243
 Q    180 179  32     1.643627259301    22.93459123   124.08917687
 Q    155 150 149     9.339721696343    71.98154504   249.97366776
 Q    182 155 150     2.917409122877    21.91886148    22.68714843
 Q    183 182 155     1.573019657329    25.95233890   186.53541620
 Q    147 146 143     4.027600046196   149.77449659   217.94547138
 Q    185 147 146     2.820000769408    78.35092873   316.90733291
 Q    185 147 146     1.528460216104    80.85768063   291.11853381
 Q     39  38  27     5.057480516523   110.68395212   180.65067580
 Q    188  39  38     2.888129724034    72.36881173   175.43369108
 Q    189 188  39     1.587482432207    27.05446073   284.91006119
 Q     41   9   7     7.073686918610   143.35048163   228.22984444
 Q    191  41   9     3.081122981492   114.52524716    44.56350374
 Q    191  41   9     1.637968568147    96.23892634    33.24110307
 Q    170  83  70     5.676071711271   110.84221393    91.15311099
 Q    194 170  83     2.932182763725    92.97886809   217.68525861
 Q    194 170  83     1.612147947925   115.39198302   204.44802435
 Q    175 174 173     5.992815882609    83.59627951   165.96805264
 Q    197 175 174     3.102951027463   105.06112831   332.86595521
 Q    198 197 175     1.666391321415    21.45677363   211.53829900
 Q    104  73  71     4.176978763710   100.52703744   242.86626363
 Q    200 104  73     2.903728851639   124.29045155   139.74576013
 Q    200 104  73     1.563912505050   150.74822329   143.93167407
 Q    201 200 104     4.249027255607   127.87784560    16.81130293
 Q    203 201 200     2.918082274644    91.75277261   150.03293326
 Q    203 201 200     1.602706134848    71.02069482   164.10365228
 Q     35  28  26     3.272119598506   111.61961665   281.13171927
 Q    206  35  28     3.071139285586   155.98211174    94.61266224
 Q    207 206  35     1.634913468238    23.82690141   163.37469104
 Q     52  50  40    12.674696203344   125.38652907   277.40181829
 Q    209  52  50     2.874185857503    89.14288579   237.61504433
 Q    210 209  52     1.569610667573    25.34604131    14.33733933
 Q    191  41   9     7.503188491382   122.48604271   301.46032884
 Q    212 191  41     2.972581856336    56.81887760   157.11694867
 Q    212 191  41     1.611040018478    49.69915882   186.03086119
 Q     95  23   8     6.220098947725   127.31607490   118.27761616
 Q    215  95  23     2.864291258266   115.15014625    95.43005245
 Q    216 215  95     1.555900019096    23.04161321    69.06164493
 Q    135 134 133     4.497706996445   145.40860708   336.22528779
 Q    218 135 134     2.633508129280    77.83421819   283.47523957
 Q    219 218 135     1.499209199430    28.88027472    45.08601237
 Q    158  78  77     4.726204683143   116.07410271   330.72317932
 Q    221 158  78     3.086102717812   105.36028595    63.37288109
 Q    221 158  78     1.643627259301   101.83392765    85.23705054
 Q    156 155 150     8.067293763703   154.18100467   143.13227449
 Q    224 156 155     2.918327018608    66.01329364   293.95719969
 Q    225 224 156     1.577779868917    22.53903600   253.84594946
 Q     52  50  40     3.928358396493   173.53653830   304.88575886
 Q    227  52  50     2.868962774007    81.78602762    71.59398395
 Q    228 227  52     1.572338450661    25.98545851    66.37935724
 Q    188  39  38     8.625808067049   109.89927193   292.03286492
 Q    230 188  39     2.947064106698    66.62120209   338.37481846
 Q    231 230 188     1.590740884200    22.29942002   337.44995497
 Q     64  62  63     4.807524195294   161.05233040   214.27362603
 Q    233  64  62     2.798198851891    58.18699010   202.48491847
 Q    233  64  62     1.540329670492    31.80985398   197.42545274
 Q    174 173 119     6.144952387333    91.69575624   173.80873982
 Q    236 174 173     2.994008519468   107.01056024   156.88722557
 Q    237 236 174     1.638731453180    24.03515418    65.36621760
 Q    145 143  82     3.697880685826    98.19601695    69.86744252
 Q    239 145 143     2.942152481366   149.54935521   299.58749768
 Q    239 145 143     1.576761033380   165.03797404     2.54442188
 Q     68  31  29     6.308431177399   145.42500318    71.74116627
 Q    242  68  31     2.833959222165    12.76866929     0.92764619
 Q    243 242  68     1.560369194256    25.44239035   176.85054726
 Q    212 191  41     3.834142095400   115.81187837    62.66986984
 Q    245 212 191     2.820380644236    77.86434606   294.37864077
 Q    245 212 191     1.537312826057    72.03477065   266.38925676
 Q    234 233  64     8.097911969122    94.74415578    87.50999480
 Q    248 234 233     2.894983958990   138.86028317    37.64845596
 Q    249 248 234     1.595560133485    25.37429432    18.73665115
 Q    234 233  64     6.635118825021    84.97491944   152.50159554
 Q    251 234 233     3.001572844091   124.04446066    67.59758511
 Q    252 251 234     1.621314542076    22.74302404    19.58701952
 Q    152 139 138     4.486895949500    97.82077397   146.05508472
 Q    254 152 139     2.930111625750    78.79819633   200.85936822
 Q    254 152 139     1.579815568828    58.08422065   213.00723862
 Q    153 152 139     4.500961114887   167.74096142   324.56309819
 Q    257 153 154     2.755244033111    69.40249246   254.15865585
 Q    258 257 153     1.509061980836    27.54871141   330.14394085
 Q    151 150 149     4.062207973164    98.66395506   248.35603617
 Q    260 151 150     2.881816864630   164.34771968     2.84882435
 Q    261 260 151     1.586582371224    25.97730177   143.60615302
 Q    100  98  19     5.079498078436   142.63631451    58.66518876
 Q    263 100  98     3.005139918132    52.00952069   237.03341980
 Q    264 263 100     1.589618034561    23.96339176   330.70530577
 Q    259 258 257     4.208704779935    93.05870325   206.94305574
 Q    266 259 258     2.830681072748    88.86985278   317.72380178
 Q    267 266 259     1.552453437254    25.61960576   165.58021828
 Q    221 158  78     6.312420766593   162.79086053   235.62708636
 Q    269 221 158     2.882622213469    38.68336396   194.34958953
 Q    270 269 221     1.542183256807    25.90395954   214.06475967
 Q    251 234 233     4.186926964225   116.96796786   164.90047650
 Q    272 251 234     3.021553313150   157.01556964   234.15085755
 Q    273 272 251     1.630101028537    22.56208994   158.67184613
 Q    246 245 212     4.056093664557   138.94347720   146.02719807
 Q    275 246 245     2.949728722167   108.70413426     5.74253741
 Q    276 275 246     1.584780715714    23.37565090    11.68367194
 Q    144 143  82     4.058426106193    72.01379341   236.30118705
 Q    278 144 143     2.914163575793    98.19879250    86.66081576
 Q    278 144 143     1.595000503805   112.38092471    66.03910899
 Q    162 161  74     5.009841830252   134.66505389    21.78678396
 Q    281 162 161     3.007278131642    47.00347473   143.58139905
 Q    282 281 162     1.625274339257    23.45413893   345.00597321
 Q    107  30  29     3.322749047317   134.26828550    40.56717758
 Q    284 107  30     2.911527737731   121.01046641    16.78100158
 Q    284 107  30     1.608155829669   147.42215292    19.51887464
 Q     59  20  14     3.887603465591    85.02596384   152.82553423
 Q    287  59  20     2.788226712964   147.55945423   235.76811152
 Q    288 287  59     1.549575429815    27.88504383   180.88655559
 Q    280 278 144     3.623990237311   111.84916511   283.64594470
 Q    290 280 278     3.022912151120   150.32214732   349.54116776
 Q    290 280 278     1.636659937924   165.80456691    41.84673377
 Q    146 143  82     4.340861763146    81.52045816   249.22818011
 Q    293 146 143     2.840189855454    74.10908619   333.94462422
 Q    294 293 146     1.544612713202    25.33819923    59.98928126
 Q    182 155 150     5.662718156625    67.90901620   128.27736771
 Q    296 182 155     2.888809698508   122.13902343   188.08054030
 Q    296 182 155     1.572111316178   142.10623817   207.72858453
 Q    240 239 145     4.804626372822   155.72251887    90.95641977
 Q    299 240 239     2.972401650712    75.20103522    95.52961973
 Q    299 240 239     1.627470063494   100.11882028    97.71505453
 Q     96  95  23     5.002922796310   141.11810840   177.90308936
 Q    302  96  95     2.907354558103    88.03728283   155.85758943
 Q    303 302  96     1.590740884200    26.15283254    10.95501149
 Q    101  76  74     3.426350205580    91.67714928   275.67941658
 Q    305 101  76     2.794942644122   144.65862354    82.21963166
 Q    305 101  76     1.499090096415   169.73083040    97.41493086
 Q    307 305 306     3.786154852344   108.37010382   247.74166236
 Q    308 307 305     3.020134743441   121.39382741   128.64263180
 Q    309 308 307     1.623295648087    23.01325802   160.97933811
 Q    170  83  70     4.410881496586    97.50831512    27.57977428
 Q    311 170  83     3.042693815146   122.76779469   237.23459627
 Q    312 311 170     1.614250918921    22.26054172   322.48392990
 Q    224 156 155     4.785076141213    72.04191657    90.98476641
 Q    314 224 156     2.977083451816    67.55887330   119.05328907
 Q    314 224 156     1.604710214160    44.64664644   123.77350524
 Q    248 234 233     5.446412339903    67.16590400   202.62973736
 Q    317 248 234     3.073057276640    50.18750158   196.70004033
 Q    318 317 248     1.643409977621    21.11206119   328.59653714
 Q    314 224 156     4.059745762238    75.86892129    28.45788202
 Q    320 314 224     2.983254572970   103.81243050   220.69770275
 Q    321 320 314     1.598802122736    21.87113168    93.29623146
 Q    151 150 149     3.799289575112    93.85133508   108.19493383
 Q    323 151 150     2.792066365983   139.13633482   111.22842472
 Q    324 323 151     1.537080515844    26.46935371   186.83758648
 Q     92  21  20     3.539644200426    98.04806684   284.36244648
 Q    326  92  21     2.912263560430   154.36027614   284.09950374
 Q    327 326  92     1.560369194256    25.83745250   208.27950009
 Q    143  82  80     4.856302034472   130.25586040   205.13904011
 Q    329 143  82     3.053472326086   145.23721074   140.25869847
 Q    330 329 143     1.657797188198    23.41331927   332.73289164
 Q     51  50  40     4.174798098315   175.51995997   192.88387965
 Q    332  51  50     2.876173108668    89.42062975    54.96333444
 Q    332  51  50     1.559911406599    71.32589473    37.64841728
 Q    208 207 206     5.377258798062    85.29109431   222.89909756
 Q    335 208 207     2.857238418341    91.77546701   262.40052011
 Q    336 335 208     1.535918437719    24.49463803   140.20565837
 Q    184 183 182     3.360685471239   135.20479377   225.85137246
 Q    338 184 183     3.065844063424   146.72912475   222.80920844
 Q    338 184 183     1.644061736511   164.60633575   180.92580981
 Q    321 320 314     4.320287572623   165.51316393    15.44901539
 Q    341 321 322     2.704553966045    87.17432315   185.86627692
 Q    341 321 322     1.507286125695    68.69312074   166.66800212
 Q    332  51  50     5.648163491903   158.61156205   333.01406727
 Q    344 332  51     2.857175926113    73.52482699    54.01531648
 Q    344 332  51     1.555900019096    99.62364713    54.87005379
 Q    203 201 200     4.326193585322    83.96599702   299.68275102
 Q    347 203 201     2.700457656233    70.73478040   109.92500715
 Q    348 347 203     1.524248929379    27.66195452   250.03817264
 Q    318 317 248     6.704401047688    99.04989815   218.12381014
 Q    350 318 317     3.072882963286    51.48414612    32.86369633
 Q    350 318 317     1.632399644525    37.62555857    56.62582238
 Q    144 143  82     4.879666615833   148.75714313     1.28458018
 Q    353 144 143     2.940877757983   127.24634233    26.50069125
 Q    353 144 143     1.586132149202   126.76692798   355.94345454
 Q     71   5   4     3.883237771434    84.15570118     4.09232725
 Q    356  71   5     2.682279697554   136.57878933   201.49799158
 Q    356  71   5     1.474713023095   154.07085702   163.98043104
 Q     58  56  14     4.518974928998   142.19935838    17.51209009
 Q    359  58  56     3.040580506947    49.24035243   215.60743407
 Q    360 359  58     1.609709496557    21.57029464   303.24651531
 Q    344 332  51     4.711637158123    54.13921341   224.72563758
 Q    362 344 332     2.801769936655    64.57454555   110.59479583
 Q    362 344 332     1.575288218729    46.11464810    84.90216476
 Q    197 175 174     5.749582987213    67.60346831   255.90363104
 Q    365 197 175     3.047912093547    54.70444209   341.52869879
 Q    366 365 197     1.634585797433    22.36281127   248.66403287
 Q    353 144 143     4.153057448824    69.08770548   169.33993151
 Q    368 353 144     2.762363371366    67.13258709    78.73664909
 Q    368 353 144     1.526940813487    54.19458554    50.18171634
 Q    297 296 182     4.556905206556   151.97638525   111.20350011
 Q    371 297 296     2.742968566374    74.21421845    27.73684535
 Q    371 297 296     1.543224920726    98.78033946    40.34148990
 Q    142 140 138     3.759082821097    99.21110361   289.59314000
 Q    374 142 140     2.811630538192   143.57993587   203.11779656
 Q    375 374 142     1.485449756051    25.76249886   114.44705848
 Q    331 330 329     3.964058111185   101.82795590   217.67046509
 Q    377 331 330     2.783996978232   126.40261982   147.42670572
 Q    378 377 331     1.518027718768    26.18490669   202.55690857
 Q     48  47  24     3.649765217838   157.57782693   156.14845908
 Q    380  48  47     2.832635810811    74.93436955   198.40161770
 Q    381 380  48     1.556129519801    25.97113214   268.12072408
 Q    293 146 143     4.065722830706   116.01036743   220.79706398
 Q    383 293 146     2.898497402538    87.24352437   244.81291215
 Q    384 383 293     1.578798046976    26.15864935   329.61305320
 Q    274 273 272     3.508687646769    90.37562419   145.37178257
 Q    386 274 273     2.854237248007   135.34786933    87.25343735
 Q    387 386 274     1.569041782531    27.33993761   174.13388976
 Q    209  52  50     7.350063015179    55.51297483    69.25189521
 Q    389 209  52     2.922851085414    53.74238031    63.42580479
 Q    389 209  52     1.586244716688    73.94184825    78.11015808
 Q    333 332  51     4.581796797458    74.55107515    97.61326202
 Q    392 333 332     2.845214743022   123.48212858   136.93749253
 Q    393 392 333     1.569724419841    26.00935776    13.17100589
 Q    335 208 207     4.793799807559    74.61070074    91.92899868
 Q    395 335 208     2.953902483481    58.63334702    34.63288778
 Q    395 335 208     1.578684948509    51.63978594    62.26729019
 Q    281 162 161     3.727409951841    75.84922758    33.64055054
 Q    398 281 162     3.181313395942   114.90971524   263.85051731
 Q    399 398 281     1.674408260416    20.31241279   229.99419851
 Q     38  27  26     3.922627215789    93.49104162   297.87817487
 Q    401  38  27     2.803235314262   153.57984763   224.13658301
 Q    402 401  38     1.569041782531    28.87961296   121.43129297
 Q    395 335 208     5.745078248933    97.17757640   243.92156785
 Q    404 395 335     2.861297485555    53.25802372    45.04430636
 Q    405 404 395     1.534057281703    23.44259334   359.23496818
 Q    185 147 146     3.998769451857    93.84209108   102.92613972
 Q    407 185 147     2.613157137953   102.40312237   345.12405566
 Q    407 185 147     1.486170789872    75.43863192   334.21086783
 Q    125  61  59     4.068225314045    82.24312263   294.59308809
 Q    410 125  61     2.817276834207    78.54682479   268.83966275
 Q    410 125  61     1.551187771836    72.46906319   241.55120842
 Q    123 122  61     4.166364024414   107.60550893   336.36826935
 Q    413 123 122     3.027692768225    76.71883827   166.92166401
 Q    413 123 122     1.630539109982    62.53082758   147.46560072
 Q    356  71   5     4.105101104738    62.75476342   139.98307763
 Q    416 356  71     2.974143181028   115.51337302   195.05069031
 Q    416 356  71     1.582525761932   141.71252615   198.93592064
 Q     86  84  83     4.159372648212    86.85455390   269.03743335
 Q    419  86  84     2.945124690302   103.40570226   110.35665987
 Q    419  86  84     1.612480178315   124.17924344   124.53267324
 Q    233  64  62     5.047019482340   134.70321848     1.54457612
 Q    422 233  64     2.773265654715    79.78931341   176.30254067
 Q    422 233  64     1.553832987381    58.20980945   195.66907250
 Q    297 296 182     4.350065827046   119.66795136   352.38885640
 Q    425 297 296     2.977203401188    68.96070036   229.60074023
 Q    426 425 297     1.585681799350    22.81006929   337.50296004
 Q    288 287  59     6.037785896281   105.28802390   271.90483422
 Q    428 288 287     3.029520391058    88.17863776    72.35754653
 Q    428 288 287     1.625384195916   109.24933521    62.50206718
 Q    304 303 302     4.432445198817   112.05508887   112.80184247
 Q    431 304 303     2.966147754007   163.37957651   296.55840223
 Q    432 431 304     1.609154787730    23.88599334   175.92121687
 Q    318 317 248     4.156280688270    94.26669097   103.17759379
 Q    434 318 317     2.648921543916    92.51712498   203.55645601
 Q    435 434 318     1.508351889675    29.61443312   326.72337743
 Q    387 386 274     4.766082624363   161.57971289   104.44296424
 Q    437 387 386     2.971440369481    65.16917190   271.31677347
 Q    438 437 387     1.626592129479    25.32442369   308.92891693
 Q    291 290 280     4.728546426662   159.06948795   103.27855464
 Q    440 291 290     2.909319153011   120.80782493   304.64683940
 Q    441 440 291     1.613033743568    26.26024876    67.77593140
 Q    121 120 119     4.047632810709   106.38915317   206.14416046
 Q    443 121 120     3.101166680100   135.92735898   144.26439333
 Q    444 443 121     1.678349177774    23.52153444   202.24402950
 Q    365 197 175     5.306800515244   117.97829163   121.30048439
 Q    446 365 197     2.838240319978    51.64100506   301.02425162
 Q    447 446 365     1.573587104285    25.99931130     2.94558793
 Q    443 121 120     6.428263921283    92.26847653   297.00629369
 Q    449 443 121     2.961750111862    79.37950197   170.41553931
 Q    449 443 121     1.615135561222    85.99822291   193.66168408
 Q    440 291 290     5.271116594495   131.03861640   139.55665098
 Q    452 440 291     2.909810094485   125.85380099   143.54159175
 Q    453 452 440     1.611704867541    26.59625948    89.49997971
 Q     38  27  26     3.447546254601   128.67199531   169.01567515
 Q    455  38  27     2.940331278789   142.33995498    85.87029690
 Q    456 455  38     1.585231321557    24.86998764   215.61384346
 Q    348 347 203     3.994212346323   108.62204322    77.42830223
 Q    458 348 347     2.984690671211    83.01458260   225.11181756
 Q    458 348 347     1.609709496557    68.76882423   244.77973134
 Q    311 170  83     4.472427261251   151.31408344    47.06853555
 Q    461 311 170     2.916307266646    96.03817029   336.98564495
 Q    461 311 170     1.590965359031    90.33356218     1.70854536
 Q    347 203 201     4.508412911116    97.62062245   244.90206284
 Q    464 347 203     2.919856203598    73.19593936    58.46777553
 Q    465 464 347     1.591302011906    24.83406351    20.39599215
 Q    306 305 101     4.189271805516   156.88209204   353.83488090
 Q    467 306 305     2.779568100850    75.67285616    31.39821551
 Q    468 467 306     1.520613197905    25.58797677   319.85683373
 Q    188  39  38     4.420949569037   145.58810014   308.45855136
 Q    470 188  39     2.818987519604    65.26398937   359.38847174
 Q    470 188  39     1.551878262755    52.03090233    25.73599798
 Q    175 174 173     3.890863049015    98.93565903   260.48563383
 Q    473 175 174     2.930355365020   148.63801906   104.19540958
 Q    473 175 174     1.594328688891   159.72744128    52.69670164
 Q    240 239 145     4.343452377472   116.09415774   278.16192882
 Q    476 240 239     2.920284231901    76.88751139   117.20493040
 Q    477 476 240     1.561284366883    25.13112232    24.91921057
 Q    191  41   9     4.297828869870    72.96582116   316.51971887
 Q    479 191  41     2.800941340626    83.00202718   225.43898855
 Q    479 191  41     1.547499950222   106.13261197   238.75166491
 Q    194 170  83     3.865587122975    69.77001375   329.22913314
 Q    482 194 170     2.749924898998   104.53753583    36.00862890
 Q    482 194 170     1.505863933720    76.74314884    38.22120215
 Q    139 138 137     4.383838803739   129.61058094   136.38498113
 Q    485 139 138     2.800176265129   113.97162069   267.67033542
 Q    485 139 138     1.536383374445   135.05808445   288.81483199
 Q    189 188  39     3.983693291819   108.22817258   127.94218255
 Q    488 189 188     2.856925943530    96.41346605   229.17103466
 Q    489 488 189     1.553718071655    24.84100939    16.68865302
 Q     41   9   7     4.200211259856   159.76437449   314.03637552
 Q    491  41   9     2.921201224220   119.99754166   168.78485011
 Q    491  41   9     1.593656590770   141.06308601   153.07056976
 Q    127 126 125     4.254024951824   132.12141242   183.73629805
 Q    494 127 126     2.778668626601   160.52995348   246.81326032
 Q    495 494 127     1.516615599654    26.91071983   178.91509779
 Q    142 140 138     4.161990427950   114.70073503    29.88950216
 Q    497 142 140     2.845214743022   141.23288898   180.49811294
 Q    498 497 142     1.554177683578    23.84284284   176.42258707
 Q    217 216 215     3.630881456091   108.64274896   181.01329481
 Q    500 217 216     2.896772032954   127.87410640   329.49084355
 Q    500 217 216     1.573814025781   152.79822160   323.95764550
 Q    394 393 392     4.092467983888    98.61927724   206.37199149
 Q    503 394 393     2.804827247671   139.05155238   316.44363286
 Q    503 394 393     1.535802181545   158.46687156   349.28346561
 Q    405 404 395     4.422161042585   151.96248288   188.72865214
 Q    506 405 404     2.814423381207    71.75925796   272.99427996
 Q    507 506 405     1.573927474260    27.97491489   286.60107293
 Q     78  77  42     4.383227812911   128.53260296   247.94773959
 Q    509  78  77     2.955413261131    80.25040659   335.52293533
 Q    509  78  77     1.583540888500   102.77520734   327.04561184
 Q    256 254 152     4.834782235233    94.92430032    85.86401976
 Q    512 256 254     3.017887311029   112.81019585   247.96719968
 Q    512 256 254     1.591302011906   122.20178961   224.94079507
 Q     32  20  14     3.723192122132   128.00914819   134.10841717
 Q    515  32  20     2.944154503020   175.35646736   313.74636297
 Q    516 515  32     1.612812340267    24.37042482   278.12416847
 Q    183 182 155     4.553730277054   121.82566857   308.34175522
 Q    518 183 182     2.896340529963    85.75478792    82.31153378
 Q    518 183 182     1.608932850650    68.97764506   102.56307237
 Q    218 135 134     5.267897591694    88.89630367    71.67560800
 Q    521 218 135     2.993531386633   161.42480049   308.67337178
 Q    521 218 135     1.622745583469   140.51791071   286.79429418
 Q    450 449 443     5.357498570096   122.69863513   131.58363613
 Q    524 450 449     2.996214270481    80.52457713   129.73067537
 Q    525 524 450     1.628347524167    24.06267818   224.58090746
 Q     75  74  29     4.552357708830   128.04941743   204.21092012
 Q    527  75  74     2.825314369109    92.99526094   183.21505096
 Q    527  75  74     1.569951899651    72.11597182   199.33840830
 Q    390 389 209     4.428334402338   171.51087688   291.22991852
 Q    530 390 391     2.802470865021    71.15903228   165.74645212
 Q    531 530 390     1.509061980835    24.69053677   304.17671864
 Q    479 191  41     3.917297897170    75.42872447    59.42119268
 Q    533 479 191     2.798645486682    83.80857507   261.35912971
 Q    533 479 191     1.541140888823    83.71407182   235.50195716
 Q    370 368 353     4.252975502938    88.92555270   214.19671804
 Q    536 370 368     2.837422374204   128.97545759   244.51851322
 Q    537 536 370     1.549460198328    24.87746325   234.54242234
 Q    461 311 170     4.138586521253   120.56197860   160.83700827
 Q    539 461 311     2.953600235219    80.08321385    89.01244407
 Q    540 539 461     1.616461616915    25.15166883   308.08037849
 Q    197 175 174     4.864127170578   118.18066263   109.99412741
 Q    542 197 175     2.806799991155    90.74485649    84.42641108
 Q    543 542 197     1.540909155735    26.48747138   303.66575832
 Q     32  20  14     3.813783840200    80.05579640   209.92475647
 Q    545  32  20     3.090670056362   161.61151983    13.58289174
 Q    546 545  32     1.670030435835    22.65987051   136.19142593
 Q    421 419  86     4.207134771393   119.77924584   175.83588906
 Q    548 421 419     2.811948046413   148.03204297   196.71218193
 Q    548 421 419     1.553947894609   153.18009952   142.56850324
 Q    130 129 128     3.967749921645   115.38654911   121.98772484
 Q    551 130 129     2.815311432060   136.90856605   304.07177245
 Q    551 130 129     1.530794813793   157.97378728   274.99110632
 Q    437 387 386     4.187865058290   138.05440437    87.17509547
 Q    554 437 387     2.892021959024    86.53466860   308.68298815
 Q    555 554 437     1.605488902743    26.36103354   326.14213584
 Q    433 432 431     3.717048553366    81.51976153   281.38112285
 Q    557 433 432     2.963076115763   140.44603625     3.02561983
 Q    558 557 433     1.604932735164    24.89979683   172.05745090
 Q     95  23   8     3.872186724943    92.01372356    98.40084842
 Q    560  95  23     3.073696341029   143.29364321    81.11109994
 Q    560  95  23     1.644604671613   163.42705956    97.02519736
 Q    131 123 124     6.743781011210    97.32014415   263.95562879
 Q    563 131 123     2.968073433417    35.22920007   308.72504616
 Q    563 131 123     1.613365791551    57.36218891   323.90566408
 Q    180 179  32     4.608878943303   155.26916951    69.89646394
 Q    566 180 179     2.717857182680    82.84499659   181.44216823
 Q    566 180 179     1.512489388426    58.50484974   199.75141336
 Q    511 509  78     4.280219264367    93.82153332   268.57567523
 Q    569 511 509     2.884541753321   139.43879111    44.84997256
 Q    569 511 509     1.583991847042   147.07460165    84.63846450
 Q    451 449 443     4.058206121798   138.45387249    70.04771958
 Q    572 451 449     2.959458342103   129.71143426   203.58902006
 Q    572 451 449     1.603263074829   142.03925954   173.31549804
 Q    487 485 139     3.620441074389   113.19942445    51.07486532
 Q    575 487 485     3.065378111969   143.56215695   193.75071751
 Q    575 487 485     1.655857361142   160.58588904   229.96013443
 Q    527  75  74     4.786158142529   145.09457196    61.26809054
 Q    578 527  75     2.972401650712    65.54033141   347.47938729
 Q    579 578 527     1.582187241675    23.18350345   327.98492011
 Q    141 140 138     4.204630031522   120.05224330   152.98696706
 Q    581 141 140     2.672075426243    67.48773166   214.59316247
 Q    582 581 141     1.513079536089    28.83471191   305.99987162
 Q    244 243 242     4.052570455498   108.29639021   247.90526816
 Q    584 244 243     2.795134290761   159.68960552   297.76081070
 Q    584 244 243     1.531727656545   171.89598937   161.98433494
 Q    499 498 497     3.776522056438   113.20450701   204.88861619
 Q    587 499 498     3.056511538249   146.01738718   222.08286593
 Q    587 499 498     1.660810193493   162.55724010   263.10707671
 Q    355 353 144     3.635009916495   110.67355301   247.97838758
 Q    590 355 353     2.875986862204   143.03598617   242.39909527
 Q    591 590 355     1.580154597173    25.93799253   148.45091513
 Q     77  42  41     3.520474074236   131.32050835   159.73582739
 Q    593  77  42     2.878469157558   170.95447468    20.79443148
 Q    594 593  77     1.550151458767    25.91069349   198.12611278
 Q    148 146 143     3.840377309179   127.86053741   355.14859756
 Q    596 148 146     2.681414177555   121.30691356   352.63036815
 Q    597 596 148     1.524248929379    28.75293970   196.85949569
 Q    315 314 224     3.812238537359   166.45143578   134.42458513
 Q    599 315 316     3.022026021744   103.07439399   220.66964924
 Q    600 599 315     1.576987498161    23.54789133   353.77386485
 Q    192 191  41     4.463315508492    92.18466597    92.96964838
 Q    602 192 191     2.677882623982    76.10591210   186.24539184
 Q    603 602 192     1.500637698276    28.80115541   303.43949827
 Q    221 158  78     4.306503018725   105.18482476   245.41878453
 Q    605 221 158     3.003416361322    76.77198044    61.66286757
 Q    606 605 221     1.635896086859    23.38948743    33.24099866
 Q    420 419  86     3.797832404739   150.98359020    23.27527924
 Q    608 420 419     2.876607636858    86.10521033   186.92609859
 Q    609 608 420     1.563455754893    25.30150522    71.70073149
 Q    369 368 353     4.475181108595   119.91084664   163.35278383
 Q    611 369 368     2.955896546897    73.83957320   223.79244892
 Q    611 369 368     1.615356646099    63.86791196   199.03294673
 Q    492 491  41     5.170015800729   150.84613663   179.56094418
 Q    614 492 491     3.076135183843    85.34920075   154.34700611
 Q    615 614 492     1.639167228072    21.27056090   268.77861621

---------------------
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 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
Atom 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final082.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   3172
Number of shells                            ...   1268
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            ...   2818
   # of shells in Aux-J                     ...    990
   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 = 1268
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 1028
Organizing shell pair data                  ... done (  3.2 sec)
Shell pair information
Total number of shell pairs                 ...    804546
Shell pairs after pre-screening             ...    300581
Total number of primitive shell pairs       ...   1132114
Primitive shell pairs kept                  ...    355877
          la=0 lb=0:  79301 shell pairs
          la=1 lb=0:  87049 shell pairs
          la=1 lb=1:  23879 shell pairs
          la=2 lb=0:  44586 shell pairs
          la=2 lb=1:  25498 shell pairs
          la=2 lb=2:   6590 shell pairs
          la=3 lb=0:  17308 shell pairs
          la=3 lb=1:  10172 shell pairs
          la=3 lb=2:   5133 shell pairs
          la=3 lb=3:   1065 shell pairs

Calculating one electron integrals          ... done (  1.6 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.9 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6600.729251952849 Eh

SHARK setup successfully completed in  10.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 429.6 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2818
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final082.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  390
 Basis Dimension        Dim             .... 2932
 Nuclear Repulsion      ENuc            ....   6600.7292519528 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.881e-06
Time for diagonalization                   ...    1.331 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.590 sec
Total time needed                          ...    2.977 sec

Time for model grid setup =    2.295 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 (   3.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    389.967356518
     EX              =   -338.627739355
     EC              =    -13.330302523
     EX+EC           =   -351.958041878
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.5 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   9.4 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                  ...   501510
Total number of batches                      ...     8021
Average number of points per batch           ...       62
Average number of grid points per atom       ...      814
Time for grid setup =    8.011 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                  ...    63703
Total number of batches                      ...     1244
Average number of points per batch           ...       51
Average number of grid points per atom       ...      103
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                  ...   138611
Total number of batches                      ...     2357
Average number of points per batch           ...       58
Average number of grid points per atom       ...      225
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                  ...   296133
Total number of batches                      ...     4810
Average number of points per batch           ...       61
Average number of grid points per atom       ...      481
UseSFitting                                  ... on

Time for X-Grid setup             =   15.910 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.236 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -3065.4915784511   0.000000000000 1.48498401  0.00113007  0.3970348 0.7000
  1  -3067.2510015189  -1.759423067823 1.09712160  0.00082339  0.1567518 0.7000
                               ***Turning on DIIS***
  2  -3067.8096659335  -0.558664414566 0.50004335  0.00064379  0.0372840 0.0000
  3  -3068.8188369112  -1.009170977708 1.01743665  0.00071876  0.0931366 0.0000
  4  -3069.0086626799  -0.189825768698 0.25126704  0.00018529  0.0186360 0.0000
  5  -3069.0151973043  -0.006534624408 0.07393859  0.00005457  0.0048053 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  -3069.01562660  -0.0004292936  0.000207  0.000207  0.012838  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -3069.01570437  -0.0000777686  0.000103  0.000236  0.012603  0.000041
  8  -3069.01570688  -0.0000025100  0.000119  0.000072  0.002789  0.000009
  9  -3069.01571420  -0.0000073234  0.000015  0.000046  0.003551  0.000009
 10  -3069.01571427  -0.0000000733  0.000017  0.000012  0.002161  0.000002
 11  -3069.01571451  -0.0000002327  0.000003  0.000009  0.002982  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -68.806618023 Eh
New exchange energy                            =    -68.806700904 Eh
Exchange energy change after final integration =     -0.000082881 Eh
Total energy after final integration           =  -3069.015797414 Eh
Final COS-X integration done in                =   114.968 sec

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

Total Energy       :        -3069.01579741 Eh          -83512.16552 eV

Components:
Nuclear Repulsion  :         6600.72925195 Eh          179614.97439 eV
Electronic Energy  :        -9669.74504937 Eh         -263127.13992 eV
One Electron Energy:       -17500.35748864 Eh         -476208.93726 eV
Two Electron Energy:         7830.61243928 Eh          213081.79734 eV
Max COSX asymmetry :            0.00001061 Eh               0.00029 eV

Virial components:
Potential Energy   :        -5960.19968337 Eh         -162185.27872 eV
Kinetic Energy     :         2891.18388596 Eh           78673.11320 eV
Virial Ratio       :            2.06150834


DFT components:
N(Alpha)           :      195.000302234295 electrons
N(Beta)            :      195.000302234295 electrons
N(Total)           :      390.000604468590 electrons
E(X)               :     -274.089328044504 Eh       
E(C)               :      -15.814755515194 Eh       
E(XC)              :     -289.904083559698 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.6650e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.9952e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5477e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1540e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2747e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final082.orca.gbw) ****
             **** DENSITY final082.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final082.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final082.orca.gbw) ****
             **** DENSITY final082.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.175732      -521.7982 
   1   2.0000     -19.167715      -521.5801 
   2   2.0000     -19.166687      -521.5521 
   3   2.0000     -19.165981      -521.5328 
   4   2.0000     -19.154057      -521.2084 
   5   2.0000     -19.152083      -521.1547 
   6   2.0000     -19.147271      -521.0237 
   7   2.0000     -19.143339      -520.9167 
   8   2.0000     -19.143336      -520.9167 
   9   2.0000     -19.139252      -520.8055 
  10   2.0000     -19.136864      -520.7405 
  11   2.0000     -19.136400      -520.7279 
  12   2.0000     -19.135068      -520.6917 
  13   2.0000     -19.134471      -520.6754 
  14   2.0000     -19.131746      -520.6013 
  15   2.0000     -19.128174      -520.5041 
  16   2.0000     -19.128057      -520.5009 
  17   2.0000     -19.126479      -520.4580 
  18   2.0000     -19.124746      -520.4108 
  19   2.0000     -19.123923      -520.3884 
  20   2.0000     -19.123631      -520.3805 
  21   2.0000     -19.121619      -520.3257 
  22   2.0000     -19.120816      -520.3039 
  23   2.0000     -19.119652      -520.2722 
  24   2.0000     -19.119082      -520.2567 
  25   2.0000     -19.118398      -520.2381 
  26   2.0000     -19.116582      -520.1886 
  27   2.0000     -19.113883      -520.1152 
  28   2.0000     -19.110668      -520.0277 
  29   2.0000     -19.106377      -519.9109 
  30   2.0000     -19.105576      -519.8891 
  31   2.0000     -19.105402      -519.8844 
  32   2.0000     -19.099881      -519.7342 
  33   2.0000     -19.093623      -519.5639 
  34   2.0000     -19.092635      -519.5370 
  35   2.0000     -19.062962      -518.7296 
  36   2.0000     -10.213735      -277.9299 
  37   2.0000     -10.211307      -277.8638 
  38   2.0000     -10.159823      -276.4628 
  39   2.0000     -10.155555      -276.3467 
  40   2.0000      -1.068088       -29.0641 
  41   2.0000      -1.065723       -28.9998 
  42   2.0000      -1.051106       -28.6021 
  43   2.0000      -1.037214       -28.2240 
  44   2.0000      -1.032357       -28.0919 
  45   2.0000      -1.031382       -28.0653 
  46   2.0000      -1.030744       -28.0480 
  47   2.0000      -1.030251       -28.0346 
  48   2.0000      -1.025491       -27.9050 
  49   2.0000      -1.018228       -27.7074 
  50   2.0000      -1.016493       -27.6602 
  51   2.0000      -1.015005       -27.6197 
  52   2.0000      -1.014628       -27.6094 
  53   2.0000      -1.012208       -27.5436 
  54   2.0000      -1.010210       -27.4892 
  55   2.0000      -1.009233       -27.4626 
  56   2.0000      -1.006538       -27.3893 
  57   2.0000      -1.005098       -27.3501 
  58   2.0000      -1.005006       -27.3476 
  59   2.0000      -1.003225       -27.2991 
  60   2.0000      -1.001272       -27.2460 
  61   2.0000      -0.999611       -27.2008 
  62   2.0000      -0.999022       -27.1848 
  63   2.0000      -0.997106       -27.1326 
  64   2.0000      -0.997079       -27.1319 
  65   2.0000      -0.997045       -27.1310 
  66   2.0000      -0.994167       -27.0527 
  67   2.0000      -0.992980       -27.0204 
  68   2.0000      -0.991418       -26.9779 
  69   2.0000      -0.987178       -26.8625 
  70   2.0000      -0.985897       -26.8276 
  71   2.0000      -0.982504       -26.7353 
  72   2.0000      -0.981261       -26.7015 
  73   2.0000      -0.979390       -26.6506 
  74   2.0000      -0.973456       -26.4891 
  75   2.0000      -0.934415       -25.4267 
  76   2.0000      -0.785273       -21.3684 
  77   2.0000      -0.711178       -19.3521 
  78   2.0000      -0.607715       -16.5368 
  79   2.0000      -0.585720       -15.9383 
  80   2.0000      -0.582619       -15.8539 
  81   2.0000      -0.580956       -15.8086 
  82   2.0000      -0.571582       -15.5535 
  83   2.0000      -0.564294       -15.3552 
  84   2.0000      -0.558783       -15.2053 
  85   2.0000      -0.554042       -15.0763 
  86   2.0000      -0.552911       -15.0455 
  87   2.0000      -0.548578       -14.9276 
  88   2.0000      -0.547595       -14.9008 
  89   2.0000      -0.544873       -14.8268 
  90   2.0000      -0.540719       -14.7137 
  91   2.0000      -0.536974       -14.6118 
  92   2.0000      -0.536609       -14.6019 
  93   2.0000      -0.535462       -14.5707 
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 1426   0.0000       2.383923        64.8698 
 1427   0.0000       2.385387        64.9097 
 1428   0.0000       2.386051        64.9277 
 1429   0.0000       2.386802        64.9482 
 1430   0.0000       2.390620        65.0521 
 1431   0.0000       2.392139        65.0934 
 1432   0.0000       2.393447        65.1290 
 1433   0.0000       2.396425        65.2100 
 1434   0.0000       2.397765        65.2465 
 1435   0.0000       2.399669        65.2983 
 1436   0.0000       2.400800        65.3291 
 1437   0.0000       2.402368        65.3718 
 1438   0.0000       2.407172        65.5025 
 1439   0.0000       2.409138        65.5560 
 1440   0.0000       2.412568        65.6493 
 1441   0.0000       2.412800        65.6556 
 1442   0.0000       2.414283        65.6960 
 1443   0.0000       2.416035        65.7437 
 1444   0.0000       2.418728        65.8169 
 1445   0.0000       2.420317        65.8602 
 1446   0.0000       2.422412        65.9172 
 1447   0.0000       2.424450        65.9726 
 1448   0.0000       2.427153        66.0462 
 1449   0.0000       2.430189        66.1288 
 1450   0.0000       2.432207        66.1837 
 1451   0.0000       2.433952        66.2312 
 1452   0.0000       2.436167        66.2915 
 1453   0.0000       2.437501        66.3278 
 1454   0.0000       2.438289        66.3492 
 1455   0.0000       2.440954        66.4217 
 1456   0.0000       2.442480        66.4633 
 1457   0.0000       2.444961        66.5308 
 1458   0.0000       2.448077        66.6156 
 1459   0.0000       2.451055        66.6966 
 1460   0.0000       2.453374        66.7597 
 1461   0.0000       2.457090        66.8608 
 1462   0.0000       2.457691        66.8772 
 1463   0.0000       2.458178        66.8904 
 1464   0.0000       2.462582        67.0103 
 1465   0.0000       2.464457        67.0613 
 1466   0.0000       2.466785        67.1246 
 1467   0.0000       2.471120        67.2426 
 1468   0.0000       2.472569        67.2820 
 1469   0.0000       2.474419        67.3324 
 1470   0.0000       2.477770        67.4236 
 1471   0.0000       2.480872        67.5080 
 1472   0.0000       2.481641        67.5289 
 1473   0.0000       2.484884        67.6171 
 1474   0.0000       2.490583        67.7722 
 1475   0.0000       2.491631        67.8007 
 1476   0.0000       2.494470        67.8780 
 1477   0.0000       2.495351        67.9020 
 1478   0.0000       2.496051        67.9210 
 1479   0.0000       2.500729        68.0483 
 1480   0.0000       2.502746        68.1032 
 1481   0.0000       2.508083        68.2484 
 1482   0.0000       2.510560        68.3158 
 1483   0.0000       2.511398        68.3386 
 1484   0.0000       2.512894        68.3793 
 1485   0.0000       2.515959        68.4627 
 1486   0.0000       2.519364        68.5554 
 1487   0.0000       2.520335        68.5818 
 1488   0.0000       2.523323        68.6631 
 1489   0.0000       2.526262        68.7431 
 1490   0.0000       2.530230        68.8511 
 1491   0.0000       2.532205        68.9048 
 1492   0.0000       2.535901        69.0054 
 1493   0.0000       2.538556        69.0776 
 1494   0.0000       2.541521        69.1583 
 1495   0.0000       2.543124        69.2019 
 1496   0.0000       2.545003        69.2531 
 1497   0.0000       2.548805        69.3565 
 1498   0.0000       2.550559        69.4042 
 1499   0.0000       2.552517        69.4575 
 1500   0.0000       2.555885        69.5492 
 1501   0.0000       2.557562        69.5948 
 1502   0.0000       2.563488        69.7560 
 1503   0.0000       2.568981        69.9055 
 1504   0.0000       2.572857        70.0110 
 1505   0.0000       2.574329        70.0511 
 1506   0.0000       2.577411        70.1349 
 1507   0.0000       2.579887        70.2023 
 1508   0.0000       2.584047        70.3155 
 1509   0.0000       2.588684        70.4417 
 1510   0.0000       2.590908        70.5022 
 1511   0.0000       2.592350        70.5414 
 1512   0.0000       2.595021        70.6141 
 1513   0.0000       2.597102        70.6707 
 1514   0.0000       2.600581        70.7654 
 1515   0.0000       2.602317        70.8127 
 1516   0.0000       2.605199        70.8911 
 1517   0.0000       2.608697        70.9863 
 1518   0.0000       2.617458        71.2247 
 1519   0.0000       2.618920        71.2644 
 1520   0.0000       2.620783        71.3151 
 1521   0.0000       2.623732        71.3954 
 1522   0.0000       2.628891        71.5358 
 1523   0.0000       2.631567        71.6086 
 1524   0.0000       2.635354        71.7116 
 1525   0.0000       2.640444        71.8501 
 1526   0.0000       2.641777        71.8864 
 1527   0.0000       2.647130        72.0321 
 1528   0.0000       2.650431        72.1219 
 1529   0.0000       2.655230        72.2525 
 1530   0.0000       2.661966        72.4358 
 1531   0.0000       2.663679        72.4824 
 1532   0.0000       2.664630        72.5083 
 1533   0.0000       2.669650        72.6449 
 1534   0.0000       2.672657        72.7267 
 1535   0.0000       2.676722        72.8373 
 1536   0.0000       2.679610        72.9159 
 1537   0.0000       2.681516        72.9678 
 1538   0.0000       2.690085        73.2009 
 1539   0.0000       2.692914        73.2779 
 1540   0.0000       2.697842        73.4120 
 1541   0.0000       2.703206        73.5580 
 1542   0.0000       2.704560        73.5948 
 1543   0.0000       2.708701        73.7075 
 1544   0.0000       2.711819        73.7923 
 1545   0.0000       2.715555        73.8940 
 1546   0.0000       2.721672        74.0605 
 1547   0.0000       2.724633        74.1410 
 1548   0.0000       2.726823        74.2006 
 1549   0.0000       2.737274        74.4850 
 1550   0.0000       2.739090        74.5344 
 1551   0.0000       2.744009        74.6683 
 1552   0.0000       2.747817        74.7719 
 1553   0.0000       2.754955        74.9661 
 1554   0.0000       2.756463        75.0072 
 1555   0.0000       2.761667        75.1488 
 1556   0.0000       2.767220        75.2999 
 1557   0.0000       2.769979        75.3750 
 1558   0.0000       2.775804        75.5335 
 1559   0.0000       2.781100        75.6776 
 1560   0.0000       2.786904        75.8355 
 1561   0.0000       2.789179        75.8974 
 1562   0.0000       2.800735        76.2119 
 1563   0.0000       2.801547        76.2340 
 1564   0.0000       2.802407        76.2574 
 1565   0.0000       2.810320        76.4727 
 1566   0.0000       2.817711        76.6738 
 1567   0.0000       2.818366        76.6916 
 1568   0.0000       2.823267        76.8250 
 1569   0.0000       2.825345        76.8815 
 1570   0.0000       2.827309        76.9350 
 1571   0.0000       2.831656        77.0533 
 1572   0.0000       2.839133        77.2567 
 1573   0.0000       2.848202        77.5035 
 1574   0.0000       2.851940        77.6052 
 1575   0.0000       2.858969        77.7965 
 1576   0.0000       2.868100        78.0450 
 1577   0.0000       2.872227        78.1573 
 1578   0.0000       2.882391        78.4339 
 1579   0.0000       2.885340        78.5141 
 1580   0.0000       2.889472        78.6265 
 1581   0.0000       2.891909        78.6929 
 1582   0.0000       2.898388        78.8692 
 1583   0.0000       2.921446        79.4966 
 1584   0.0000       2.926417        79.6318 
 1585   0.0000       2.963200        80.6328 
 1586   0.0000       2.964764        80.6753 
 1587   0.0000       2.994326        81.4798 
 1588   0.0000       2.998255        81.5867 
 1589   0.0000       3.026424        82.3532 
 1590   0.0000       3.045472        82.8715 
 1591   0.0000       3.060631        83.2840 
 1592   0.0000       3.074683        83.6664 
 1593   0.0000       3.089078        84.0581 
 1594   0.0000       3.104156        84.4684 
 1595   0.0000       3.110368        84.6374 
 1596   0.0000       3.120048        84.9008 
 1597   0.0000       3.146324        85.6158 
 1598   0.0000       3.153640        85.8149 
 1599   0.0000       3.163394        86.0803 
 1600   0.0000       3.181734        86.5794 
 1601   0.0000       3.186289        86.7033 
 1602   0.0000       3.189176        86.7819 
 1603   0.0000       3.204523        87.1995 
 1604   0.0000       3.208191        87.2993 
 1605   0.0000       3.213285        87.4379 
 1606   0.0000       3.219758        87.6141 
 1607   0.0000       3.225031        87.7576 
 1608   0.0000       3.234642        88.0191 
 1609   0.0000       3.237730        88.1031 
 1610   0.0000       3.244131        88.2773 
 1611   0.0000       3.246250        88.3350 
 1612   0.0000       3.257309        88.6359 
 1613   0.0000       3.263748        88.8111 
 1614   0.0000       3.267883        88.9236 
 1615   0.0000       3.280314        89.2619 
 1616   0.0000       3.284133        89.3658 
 1617   0.0000       3.288271        89.4784 
 1618   0.0000       3.291745        89.5729 
 1619   0.0000       3.293080        89.6093 
 1620   0.0000       3.299883        89.7944 
 1621   0.0000       3.302097        89.8546 
 1622   0.0000       3.314932        90.2039 
 1623   0.0000       3.318587        90.3033 
 1624   0.0000       3.323768        90.4443 
 1625   0.0000       3.325776        90.4990 
 1626   0.0000       3.331638        90.6585 
 1627   0.0000       3.332280        90.6760 
 1628   0.0000       3.334614        90.7395 
 1629   0.0000       3.339746        90.8791 
 1630   0.0000       3.342909        90.9652 
 1631   0.0000       3.346430        91.0610 
 1632   0.0000       3.348882        91.1277 
 1633   0.0000       3.354455        91.2794 
 1634   0.0000       3.354914        91.2919 
 1635   0.0000       3.356386        91.3319 
 1636   0.0000       3.360586        91.4462 
 1637   0.0000       3.367441        91.6327 
 1638   0.0000       3.370077        91.7044 
 1639   0.0000       3.370984        91.7291 
 1640   0.0000       3.374838        91.8340 
 1641   0.0000       3.379476        91.9602 
 1642   0.0000       3.382314        92.0374 
 1643   0.0000       3.383850        92.0792 
 1644   0.0000       3.386737        92.1578 
 1645   0.0000       3.392028        92.3018 
 1646   0.0000       3.392520        92.3152 
 1647   0.0000       3.395273        92.3901 
 1648   0.0000       3.399441        92.5035 
 1649   0.0000       3.401503        92.5596 
 1650   0.0000       3.404353        92.6372 
 1651   0.0000       3.406381        92.6923 
 1652   0.0000       3.407803        92.7310 
 1653   0.0000       3.413344        92.8818 
 1654   0.0000       3.419226        93.0419 
 1655   0.0000       3.419939        93.0613 
 1656   0.0000       3.421354        93.0998 
 1657   0.0000       3.425195        93.2043 
 1658   0.0000       3.428338        93.2898 
 1659   0.0000       3.430678        93.3535 
 1660   0.0000       3.433839        93.4395 
 1661   0.0000       3.435818        93.4934 
 1662   0.0000       3.437697        93.5445 
 1663   0.0000       3.440673        93.6255 
 1664   0.0000       3.442067        93.6634 
 1665   0.0000       3.448390        93.8355 
 1666   0.0000       3.449017        93.8525 
 1667   0.0000       3.452374        93.9439 
 1668   0.0000       3.455267        94.0226 
 1669   0.0000       3.458427        94.1086 
 1670   0.0000       3.460730        94.1712 
 1671   0.0000       3.465493        94.3009 
 1672   0.0000       3.467719        94.3614 
 1673   0.0000       3.473352        94.5147 
 1674   0.0000       3.474273        94.5398 
 1675   0.0000       3.474886        94.5564 
 1676   0.0000       3.476456        94.5992 
 1677   0.0000       3.479080        94.6706 
 1678   0.0000       3.479612        94.6851 
 1679   0.0000       3.483482        94.7904 
 1680   0.0000       3.485468        94.8444 
 1681   0.0000       3.486258        94.8659 
 1682   0.0000       3.487789        94.9076 
 1683   0.0000       3.491698        95.0139 
 1684   0.0000       3.495593        95.1199 
 1685   0.0000       3.496801        95.1528 
 1686   0.0000       3.500937        95.2653 
 1687   0.0000       3.501891        95.2913 
 1688   0.0000       3.505180        95.3808 
 1689   0.0000       3.509427        95.4964 
 1690   0.0000       3.510003        95.5120 
 1691   0.0000       3.515052        95.6494 
 1692   0.0000       3.516706        95.6944 
 1693   0.0000       3.519366        95.7668 
 1694   0.0000       3.522745        95.8588 
 1695   0.0000       3.524292        95.9009 
 1696   0.0000       3.528035        96.0027 
 1697   0.0000       3.529280        96.0366 
 1698   0.0000       3.529769        96.0499 
 1699   0.0000       3.535186        96.1973 
 1700   0.0000       3.538740        96.2940 
 1701   0.0000       3.541748        96.3759 
 1702   0.0000       3.543693        96.4288 
 1703   0.0000       3.545946        96.4901 
 1704   0.0000       3.547527        96.5331 
 1705   0.0000       3.551829        96.6502 
 1706   0.0000       3.556381        96.7740 
 1707   0.0000       3.559954        96.8713 
 1708   0.0000       3.562979        96.9536 
 1709   0.0000       3.564702        97.0005 
 1710   0.0000       3.565924        97.0337 
 1711   0.0000       3.571384        97.1823 
 1712   0.0000       3.573097        97.2289 
 1713   0.0000       3.576909        97.3327 
 1714   0.0000       3.579129        97.3931 
 1715   0.0000       3.580259        97.4238 
 1716   0.0000       3.583891        97.5226 
 1717   0.0000       3.587060        97.6089 
 1718   0.0000       3.589263        97.6688 
 1719   0.0000       3.596226        97.8583 
 1720   0.0000       3.600695        97.9799 
 1721   0.0000       3.602814        98.0376 
 1722   0.0000       3.604996        98.0969 
 1723   0.0000       3.605813        98.1191 
 1724   0.0000       3.610128        98.2366 
 1725   0.0000       3.613046        98.3160 
 1726   0.0000       3.614663        98.3600 
 1727   0.0000       3.617069        98.4255 
 1728   0.0000       3.619839        98.5008 
 1729   0.0000       3.621113        98.5355 
 1730   0.0000       3.627066        98.6975 
 1731   0.0000       3.630970        98.8037 
 1732   0.0000       3.631822        98.8269 
 1733   0.0000       3.633229        98.8652 
 1734   0.0000       3.635190        98.9185 
 1735   0.0000       3.637915        98.9927 
 1736   0.0000       3.641666        99.0948 
 1737   0.0000       3.644099        99.1610 
 1738   0.0000       3.644652        99.1760 
 1739   0.0000       3.645799        99.2072 
 1740   0.0000       3.650067        99.3234 
 1741   0.0000       3.652080        99.3781 
 1742   0.0000       3.657337        99.5212 
 1743   0.0000       3.660082        99.5959 
 1744   0.0000       3.661144        99.6248 
 1745   0.0000       3.664992        99.7295 
 1746   0.0000       3.666640        99.7743 
 1747   0.0000       3.671170        99.8976 
 1748   0.0000       3.673372        99.9575 
 1749   0.0000       3.673944        99.9731 
 1750   0.0000       3.677947       100.0820 
 1751   0.0000       3.682040       100.1934 
 1752   0.0000       3.682733       100.2122 
 1753   0.0000       3.683996       100.2466 
 1754   0.0000       3.686095       100.3037 
 1755   0.0000       3.688635       100.3729 
 1756   0.0000       3.691284       100.4449 
 1757   0.0000       3.694498       100.5324 
 1758   0.0000       3.697498       100.6140 
 1759   0.0000       3.699615       100.6716 
 1760   0.0000       3.700662       100.7001 
 1761   0.0000       3.702813       100.7587 
 1762   0.0000       3.704525       100.8052 
 1763   0.0000       3.709147       100.9310 
 1764   0.0000       3.711504       100.9951 
 1765   0.0000       3.713103       101.0387 
 1766   0.0000       3.716658       101.1354 
 1767   0.0000       3.718661       101.1899 
 1768   0.0000       3.721210       101.2593 
 1769   0.0000       3.722776       101.3019 
 1770   0.0000       3.723887       101.3321 
 1771   0.0000       3.729219       101.4772 
 1772   0.0000       3.729993       101.4983 
 1773   0.0000       3.731404       101.5367 
 1774   0.0000       3.733034       101.5810 
 1775   0.0000       3.734784       101.6286 
 1776   0.0000       3.740199       101.7760 
 1777   0.0000       3.741539       101.8125 
 1778   0.0000       3.745875       101.9304 
 1779   0.0000       3.746702       101.9529 
 1780   0.0000       3.748324       101.9971 
 1781   0.0000       3.754471       102.1644 
 1782   0.0000       3.755989       102.2056 
 1783   0.0000       3.757457       102.2456 
 1784   0.0000       3.761274       102.3495 
 1785   0.0000       3.762308       102.3776 
 1786   0.0000       3.764165       102.4281 
 1787   0.0000       3.765454       102.4632 
 1788   0.0000       3.770121       102.5902 
 1789   0.0000       3.772352       102.6509 
 1790   0.0000       3.775543       102.7378 
 1791   0.0000       3.777794       102.7990 
 1792   0.0000       3.780669       102.8772 
 1793   0.0000       3.784352       102.9775 
 1794   0.0000       3.785185       103.0001 
 1795   0.0000       3.788394       103.0874 
 1796   0.0000       3.789956       103.1299 
 1797   0.0000       3.794471       103.2528 
 1798   0.0000       3.796823       103.3168 
 1799   0.0000       3.799414       103.3873 
 1800   0.0000       3.803857       103.5082 
 1801   0.0000       3.806632       103.5837 
 1802   0.0000       3.810980       103.7020 
 1803   0.0000       3.813891       103.7812 
 1804   0.0000       3.815940       103.8370 
 1805   0.0000       3.819532       103.9347 
 1806   0.0000       3.823928       104.0544 
 1807   0.0000       3.825679       104.1020 
 1808   0.0000       3.827123       104.1413 
 1809   0.0000       3.827750       104.1584 
 1810   0.0000       3.832831       104.2966 
 1811   0.0000       3.837076       104.4121 
 1812   0.0000       3.841086       104.5213 
 1813   0.0000       3.841848       104.5420 
 1814   0.0000       3.845779       104.6490 
 1815   0.0000       3.847812       104.7043 
 1816   0.0000       3.850384       104.7743 
 1817   0.0000       3.852466       104.8309 
 1818   0.0000       3.854127       104.8761 
 1819   0.0000       3.857801       104.9761 
 1820   0.0000       3.859094       105.0113 
 1821   0.0000       3.865680       105.1905 
 1822   0.0000       3.866435       105.2111 
 1823   0.0000       3.867453       105.2388 
 1824   0.0000       3.869651       105.2986 
 1825   0.0000       3.872472       105.3753 
 1826   0.0000       3.875734       105.4641 
 1827   0.0000       3.877589       105.5146 
 1828   0.0000       3.880229       105.5864 
 1829   0.0000       3.881304       105.6156 
 1830   0.0000       3.881880       105.6313 
 1831   0.0000       3.884347       105.6984 
 1832   0.0000       3.886765       105.7643 
 1833   0.0000       3.889885       105.8492 
 1834   0.0000       3.891655       105.8973 
 1835   0.0000       3.892188       105.9118 
 1836   0.0000       3.895046       105.9896 
 1837   0.0000       3.897677       106.0612 
 1838   0.0000       3.901174       106.1563 
 1839   0.0000       3.904005       106.2334 
 1840   0.0000       3.906594       106.3038 
 1841   0.0000       3.907664       106.3329 
 1842   0.0000       3.909229       106.3755 
 1843   0.0000       3.912226       106.4571 
 1844   0.0000       3.912712       106.4703 
 1845   0.0000       3.915587       106.5485 
 1846   0.0000       3.919113       106.6445 
 1847   0.0000       3.919183       106.6464 
 1848   0.0000       3.924033       106.7784 
 1849   0.0000       3.924859       106.8009 
 1850   0.0000       3.927706       106.8783 
 1851   0.0000       3.929861       106.9369 
 1852   0.0000       3.931456       106.9803 
 1853   0.0000       3.932339       107.0044 
 1854   0.0000       3.934492       107.0630 
 1855   0.0000       3.935662       107.0948 
 1856   0.0000       3.941055       107.2415 
 1857   0.0000       3.942031       107.2681 
 1858   0.0000       3.942800       107.2890 
 1859   0.0000       3.944394       107.3324 
 1860   0.0000       3.946417       107.3875 
 1861   0.0000       3.947611       107.4200 
 1862   0.0000       3.950594       107.5011 
 1863   0.0000       3.952174       107.5441 
 1864   0.0000       3.953388       107.5772 
 1865   0.0000       3.957015       107.6759 
 1866   0.0000       3.958713       107.7221 
 1867   0.0000       3.960011       107.7574 
 1868   0.0000       3.961883       107.8083 
 1869   0.0000       3.966122       107.9237 
 1870   0.0000       3.967663       107.9656 
 1871   0.0000       3.969168       108.0066 
 1872   0.0000       3.970498       108.0427 
 1873   0.0000       3.972235       108.0900 
 1874   0.0000       3.974749       108.1584 
 1875   0.0000       3.976553       108.2075 
 1876   0.0000       3.977789       108.2411 
 1877   0.0000       3.979664       108.2922 
 1878   0.0000       3.983244       108.3896 
 1879   0.0000       3.984265       108.4174 
 1880   0.0000       3.985713       108.4568 
 1881   0.0000       3.987618       108.5086 
 1882   0.0000       3.989652       108.5639 
 1883   0.0000       3.991660       108.6186 
 1884   0.0000       3.992691       108.6466 
 1885   0.0000       3.995058       108.7111 
 1886   0.0000       3.996815       108.7589 
 1887   0.0000       3.999339       108.8276 
 1888   0.0000       3.999902       108.8429 
 1889   0.0000       4.000916       108.8705 
 1890   0.0000       4.004027       108.9551 
 1891   0.0000       4.005845       109.0046 
 1892   0.0000       4.008239       109.0697 
 1893   0.0000       4.009669       109.1087 
 1894   0.0000       4.010339       109.1269 
 1895   0.0000       4.012295       109.1801 
 1896   0.0000       4.013690       109.2181 
 1897   0.0000       4.014795       109.2481 
 1898   0.0000       4.016188       109.2860 
 1899   0.0000       4.019146       109.3665 
 1900   0.0000       4.020490       109.4031 
 1901   0.0000       4.022698       109.4632 
 1902   0.0000       4.023155       109.4756 
 1903   0.0000       4.025350       109.5354 
 1904   0.0000       4.027392       109.5909 
 1905   0.0000       4.030398       109.6727 
 1906   0.0000       4.031254       109.6960 
 1907   0.0000       4.032502       109.7300 
 1908   0.0000       4.033993       109.7705 
 1909   0.0000       4.035281       109.8056 
 1910   0.0000       4.038884       109.9036 
 1911   0.0000       4.039792       109.9283 
 1912   0.0000       4.041935       109.9866 
 1913   0.0000       4.044014       110.0432 
 1914   0.0000       4.046955       110.1232 
 1915   0.0000       4.048048       110.1530 
 1916   0.0000       4.048577       110.1674 
 1917   0.0000       4.050684       110.2247 
 1918   0.0000       4.052709       110.2798 
 1919   0.0000       4.055489       110.3555 
 1920   0.0000       4.056416       110.3807 
 1921   0.0000       4.057086       110.3989 
 1922   0.0000       4.059334       110.4601 
 1923   0.0000       4.060511       110.4921 
 1924   0.0000       4.063404       110.5708 
 1925   0.0000       4.064504       110.6008 
 1926   0.0000       4.066870       110.6652 
 1927   0.0000       4.070831       110.7730 
 1928   0.0000       4.071633       110.7948 
 1929   0.0000       4.073865       110.8555 
 1930   0.0000       4.076599       110.9299 
 1931   0.0000       4.077734       110.9608 
 1932   0.0000       4.079841       111.0181 
 1933   0.0000       4.081227       111.0558 
 1934   0.0000       4.082699       111.0959 
 1935   0.0000       4.083422       111.1156 
 1936   0.0000       4.086088       111.1881 
 1937   0.0000       4.086669       111.2039 
 1938   0.0000       4.087279       111.2205 
 1939   0.0000       4.090323       111.3033 
 1940   0.0000       4.092484       111.3622 
 1941   0.0000       4.094638       111.4208 
 1942   0.0000       4.097397       111.4959 
 1943   0.0000       4.098753       111.5327 
 1944   0.0000       4.102217       111.6270 
 1945   0.0000       4.103009       111.6485 
 1946   0.0000       4.104704       111.6947 
 1947   0.0000       4.105553       111.7178 
 1948   0.0000       4.106522       111.7442 
 1949   0.0000       4.113039       111.9215 
 1950   0.0000       4.114183       111.9526 
 1951   0.0000       4.115838       111.9977 
 1952   0.0000       4.117954       112.0552 
 1953   0.0000       4.120639       112.1283 
 1954   0.0000       4.122695       112.1842 
 1955   0.0000       4.126685       112.2928 
 1956   0.0000       4.129687       112.3745 
 1957   0.0000       4.130132       112.3866 
 1958   0.0000       4.131533       112.4247 
 1959   0.0000       4.133138       112.4684 
 1960   0.0000       4.135780       112.5403 
 1961   0.0000       4.138888       112.6249 
 1962   0.0000       4.142057       112.7111 
 1963   0.0000       4.144008       112.7642 
 1964   0.0000       4.147001       112.8456 
 1965   0.0000       4.147191       112.8508 
 1966   0.0000       4.148149       112.8769 
 1967   0.0000       4.150759       112.9479 
 1968   0.0000       4.153324       113.0177 
 1969   0.0000       4.155454       113.0757 
 1970   0.0000       4.156413       113.1018 
 1971   0.0000       4.158242       113.1515 
 1972   0.0000       4.160773       113.2204 
 1973   0.0000       4.161001       113.2266 
 1974   0.0000       4.164007       113.3084 
 1975   0.0000       4.164703       113.3273 
 1976   0.0000       4.166852       113.3858 
 1977   0.0000       4.170647       113.4891 
 1978   0.0000       4.172507       113.5397 
 1979   0.0000       4.174065       113.5821 
 1980   0.0000       4.176971       113.6612 
 1981   0.0000       4.178879       113.7131 
 1982   0.0000       4.181784       113.7921 
 1983   0.0000       4.184509       113.8663 
 1984   0.0000       4.186044       113.9080 
 1985   0.0000       4.189338       113.9977 
 1986   0.0000       4.191981       114.0696 
 1987   0.0000       4.195325       114.1606 
 1988   0.0000       4.197386       114.2167 
 1989   0.0000       4.199210       114.2663 
 1990   0.0000       4.203219       114.3754 
 1991   0.0000       4.203309       114.3779 
 1992   0.0000       4.206393       114.4618 
 1993   0.0000       4.208165       114.5100 
 1994   0.0000       4.211415       114.5984 
 1995   0.0000       4.213323       114.6504 
 1996   0.0000       4.215606       114.7125 
 1997   0.0000       4.217165       114.7549 
 1998   0.0000       4.221526       114.8736 
 1999   0.0000       4.222994       114.9135 
 2000   0.0000       4.224595       114.9571 
 2001   0.0000       4.227906       115.0472 
 2002   0.0000       4.230943       115.1298 
 2003   0.0000       4.233659       115.2037 
 2004   0.0000       4.234797       115.2347 
 2005   0.0000       4.238544       115.3367 
 2006   0.0000       4.241142       115.4073 
 2007   0.0000       4.243380       115.4682 
 2008   0.0000       4.246498       115.5531 
 2009   0.0000       4.247258       115.5738 
 2010   0.0000       4.250621       115.6653 
 2011   0.0000       4.251123       115.6789 
 2012   0.0000       4.251605       115.6920 
 2013   0.0000       4.257592       115.8550 
 2014   0.0000       4.260972       115.9469 
 2015   0.0000       4.263920       116.0272 
 2016   0.0000       4.267731       116.1309 
 2017   0.0000       4.270391       116.2032 
 2018   0.0000       4.273277       116.2818 
 2019   0.0000       4.273362       116.2841 
 2020   0.0000       4.275122       116.3320 
 2021   0.0000       4.276733       116.3758 
 2022   0.0000       4.277882       116.4071 
 2023   0.0000       4.281656       116.5098 
 2024   0.0000       4.284291       116.5815 
 2025   0.0000       4.287017       116.6556 
 2026   0.0000       4.288965       116.7087 
 2027   0.0000       4.292466       116.8039 
 2028   0.0000       4.293396       116.8292 
 2029   0.0000       4.295677       116.8913 
 2030   0.0000       4.301304       117.0444 
 2031   0.0000       4.301960       117.0623 
 2032   0.0000       4.304875       117.1416 
 2033   0.0000       4.307774       117.2205 
 2034   0.0000       4.308829       117.2492 
 2035   0.0000       4.313705       117.3819 
 2036   0.0000       4.317135       117.4752 
 2037   0.0000       4.319206       117.5316 
 2038   0.0000       4.322766       117.6284 
 2039   0.0000       4.323869       117.6585 
 2040   0.0000       4.326466       117.7291 
 2041   0.0000       4.330424       117.8368 
 2042   0.0000       4.336119       117.9918 
 2043   0.0000       4.337367       118.0258 
 2044   0.0000       4.339298       118.0783 
 2045   0.0000       4.340469       118.1102 
 2046   0.0000       4.347668       118.3061 
 2047   0.0000       4.349525       118.3566 
 2048   0.0000       4.351558       118.4119 
 2049   0.0000       4.355322       118.5143 
 2050   0.0000       4.356773       118.5538 
 2051   0.0000       4.358477       118.6002 
 2052   0.0000       4.362498       118.7096 
 2053   0.0000       4.365419       118.7891 
 2054   0.0000       4.367356       118.8418 
 2055   0.0000       4.369037       118.8875 
 2056   0.0000       4.373937       119.0209 
 2057   0.0000       4.377274       119.1117 
 2058   0.0000       4.380957       119.2119 
 2059   0.0000       4.384408       119.3058 
 2060   0.0000       4.390636       119.4753 
 2061   0.0000       4.393006       119.5398 
 2062   0.0000       4.397261       119.6556 
 2063   0.0000       4.398726       119.6954 
 2064   0.0000       4.401774       119.7783 
 2065   0.0000       4.403431       119.8235 
 2066   0.0000       4.407085       119.9229 
 2067   0.0000       4.409383       119.9854 
 2068   0.0000       4.411810       120.0514 
 2069   0.0000       4.418091       120.2224 
 2070   0.0000       4.424811       120.4052 
 2071   0.0000       4.424865       120.4067 
 2072   0.0000       4.426444       120.4497 
 2073   0.0000       4.429108       120.5222 
 2074   0.0000       4.435304       120.6908 
 2075   0.0000       4.437469       120.7497 
 2076   0.0000       4.441718       120.8653 
 2077   0.0000       4.442078       120.8751 
 2078   0.0000       4.448177       121.0411 
 2079   0.0000       4.451661       121.1359 
 2080   0.0000       4.458216       121.3142 
 2081   0.0000       4.461477       121.4030 
 2082   0.0000       4.464569       121.4871 
 2083   0.0000       4.466996       121.5531 
 2084   0.0000       4.472499       121.7029 
 2085   0.0000       4.473565       121.7319 
 2086   0.0000       4.476931       121.8235 
 2087   0.0000       4.477934       121.8508 
 2088   0.0000       4.482728       121.9812 
 2089   0.0000       4.488823       122.1471 
 2090   0.0000       4.493028       122.2615 
 2091   0.0000       4.501368       122.4885 
 2092   0.0000       4.505645       122.6048 
 2093   0.0000       4.509120       122.6994 
 2094   0.0000       4.510277       122.7309 
 2095   0.0000       4.517766       122.9347 
 2096   0.0000       4.525312       123.1400 
 2097   0.0000       4.531408       123.3059 
 2098   0.0000       4.536665       123.4489 
 2099   0.0000       4.543655       123.6391 
 2100   0.0000       4.545803       123.6976 
 2101   0.0000       4.550424       123.8233 
 2102   0.0000       4.558011       124.0298 
 2103   0.0000       4.559648       124.0743 
 2104   0.0000       4.563694       124.1844 
 2105   0.0000       4.571881       124.4072 
 2106   0.0000       4.574657       124.4828 
 2107   0.0000       4.581643       124.6728 
 2108   0.0000       4.584144       124.7409 
 2109   0.0000       4.588193       124.8511 
 2110   0.0000       4.592341       124.9639 
 2111   0.0000       4.598978       125.1446 
 2112   0.0000       4.600340       125.1816 
 2113   0.0000       4.607613       125.3795 
 2114   0.0000       4.610882       125.4685 
 2115   0.0000       4.619332       125.6984 
 2116   0.0000       4.620821       125.7389 
 2117   0.0000       4.628358       125.9440 
 2118   0.0000       4.629147       125.9655 
 2119   0.0000       4.635437       126.1366 
 2120   0.0000       4.640586       126.2768 
 2121   0.0000       4.648901       126.5030 
 2122   0.0000       4.652388       126.5979 
 2123   0.0000       4.653860       126.6380 
 2124   0.0000       4.660994       126.8321 
 2125   0.0000       4.670069       127.0790 
 2126   0.0000       4.671245       127.1110 
 2127   0.0000       4.672212       127.1374 
 2128   0.0000       4.673585       127.1747 
 2129   0.0000       4.677553       127.2827 
 2130   0.0000       4.679428       127.3337 
 2131   0.0000       4.682712       127.4231 
 2132   0.0000       4.688115       127.5701 
 2133   0.0000       4.689390       127.6048 
 2134   0.0000       4.694919       127.7553 
 2135   0.0000       4.697825       127.8343 
 2136   0.0000       4.702613       127.9646 
 2137   0.0000       4.705237       128.0360 
 2138   0.0000       4.709785       128.1598 
 2139   0.0000       4.713346       128.2567 
 2140   0.0000       4.714097       128.2771 
 2141   0.0000       4.716951       128.3548 
 2142   0.0000       4.721614       128.4817 
 2143   0.0000       4.727574       128.6438 
 2144   0.0000       4.728607       128.6719 
 2145   0.0000       4.730858       128.7332 
 2146   0.0000       4.734016       128.8191 
 2147   0.0000       4.736259       128.8802 
 2148   0.0000       4.739336       128.9639 
 2149   0.0000       4.741580       129.0249 
 2150   0.0000       4.744049       129.0921 
 2151   0.0000       4.745380       129.1284 
 2152   0.0000       4.747919       129.1974 
 2153   0.0000       4.750036       129.2550 
 2154   0.0000       4.753569       129.3512 
 2155   0.0000       4.753676       129.3541 
 2156   0.0000       4.757085       129.4469 
 2157   0.0000       4.758757       129.4924 
 2158   0.0000       4.760200       129.5316 
 2159   0.0000       4.762817       129.6028 
 2160   0.0000       4.764681       129.6536 
 2161   0.0000       4.766977       129.7160 
 2162   0.0000       4.768011       129.7442 
 2163   0.0000       4.770989       129.8252 
 2164   0.0000       4.776114       129.9647 
 2165   0.0000       4.776610       129.9782 
 2166   0.0000       4.779994       130.0703 
 2167   0.0000       4.781820       130.1199 
 2168   0.0000       4.783937       130.1775 
 2169   0.0000       4.785766       130.2273 
 2170   0.0000       4.790124       130.3459 
 2171   0.0000       4.791319       130.3784 
 2172   0.0000       4.799002       130.5875 
 2173   0.0000       4.800900       130.6391 
 2174   0.0000       4.803284       130.7040 
 2175   0.0000       4.808912       130.8571 
 2176   0.0000       4.809744       130.8798 
 2177   0.0000       4.812711       130.9605 
 2178   0.0000       4.814422       131.0071 
 2179   0.0000       4.817948       131.1030 
 2180   0.0000       4.819600       131.1480 
 2181   0.0000       4.823198       131.2459 
 2182   0.0000       4.827167       131.3539 
 2183   0.0000       4.828503       131.3903 
 2184   0.0000       4.829409       131.4149 
 2185   0.0000       4.831502       131.4719 
 2186   0.0000       4.837024       131.6221 
 2187   0.0000       4.837583       131.6373 
 2188   0.0000       4.838549       131.6636 
 2189   0.0000       4.842552       131.7725 
 2190   0.0000       4.845853       131.8624 
 2191   0.0000       4.846998       131.8935 
 2192   0.0000       4.847757       131.9142 
 2193   0.0000       4.852704       132.0488 
 2194   0.0000       4.854130       132.0876 
 2195   0.0000       4.857519       132.1798 
 2196   0.0000       4.860204       132.2529 
 2197   0.0000       4.861721       132.2942 
 2198   0.0000       4.865508       132.3972 
 2199   0.0000       4.868233       132.4713 
 2200   0.0000       4.869054       132.4937 
 2201   0.0000       4.870221       132.5255 
 2202   0.0000       4.874784       132.6496 
 2203   0.0000       4.877051       132.7113 
 2204   0.0000       4.877837       132.7327 
 2205   0.0000       4.881034       132.8197 
 2206   0.0000       4.881867       132.8423 
 2207   0.0000       4.886136       132.9585 
 2208   0.0000       4.891059       133.0925 
 2209   0.0000       4.893525       133.1596 
 2210   0.0000       4.900261       133.3429 
 2211   0.0000       4.900745       133.3561 
 2212   0.0000       4.905142       133.4757 
 2213   0.0000       4.907673       133.5446 
 2214   0.0000       4.909087       133.5830 
 2215   0.0000       4.912035       133.6633 
 2216   0.0000       4.916711       133.7905 
 2217   0.0000       4.918788       133.8470 
 2218   0.0000       4.919450       133.8650 
 2219   0.0000       4.921507       133.9210 
 2220   0.0000       4.925242       134.0226 
 2221   0.0000       4.929588       134.1409 
 2222   0.0000       4.935109       134.2911 
 2223   0.0000       4.937622       134.3595 
 2224   0.0000       4.938610       134.3864 
 2225   0.0000       4.939915       134.4219 
 2226   0.0000       4.941195       134.4568 
 2227   0.0000       4.943891       134.5301 
 2228   0.0000       4.944976       134.5597 
 2229   0.0000       4.945988       134.5872 
 2230   0.0000       4.947902       134.6393 
 2231   0.0000       4.952639       134.7682 
 2232   0.0000       4.953204       134.7835 
 2233   0.0000       4.957938       134.9123 
 2234   0.0000       4.959287       134.9491 
 2235   0.0000       4.960938       134.9940 
 2236   0.0000       4.965611       135.1212 
 2237   0.0000       4.966333       135.1408 
 2238   0.0000       4.969595       135.2295 
 2239   0.0000       4.970758       135.2612 
 2240   0.0000       4.972577       135.3107 
 2241   0.0000       4.974165       135.3539 
 2242   0.0000       4.982345       135.5765 
 2243   0.0000       4.983745       135.6146 
 2244   0.0000       4.985520       135.6629 
 2245   0.0000       4.991095       135.8146 
 2246   0.0000       4.995024       135.9215 
 2247   0.0000       4.996219       135.9540 
 2248   0.0000       4.998130       136.0060 
 2249   0.0000       5.001687       136.1028 
 2250   0.0000       5.004995       136.1928 
 2251   0.0000       5.011185       136.3613 
 2252   0.0000       5.012458       136.3959 
 2253   0.0000       5.016288       136.5001 
 2254   0.0000       5.018811       136.5688 
 2255   0.0000       5.024140       136.7138 
 2256   0.0000       5.026814       136.7866 
 2257   0.0000       5.030493       136.8867 
 2258   0.0000       5.032538       136.9423 
 2259   0.0000       5.037650       137.0814 
 2260   0.0000       5.037959       137.0898 
 2261   0.0000       5.040308       137.1538 
 2262   0.0000       5.041568       137.1880 
 2263   0.0000       5.050489       137.4308 
 2264   0.0000       5.052917       137.4969 
 2265   0.0000       5.054771       137.5473 
 2266   0.0000       5.059423       137.6739 
 2267   0.0000       5.061072       137.7188 
 2268   0.0000       5.063101       137.7740 
 2269   0.0000       5.067172       137.8848 
 2270   0.0000       5.067464       137.8927 
 2271   0.0000       5.069584       137.9504 
 2272   0.0000       5.069774       137.9556 
 2273   0.0000       5.076099       138.1277 
 2274   0.0000       5.080261       138.2409 
 2275   0.0000       5.082182       138.2932 
 2276   0.0000       5.083244       138.3221 
 2277   0.0000       5.087860       138.4477 
 2278   0.0000       5.089138       138.4825 
 2279   0.0000       5.095243       138.6486 
 2280   0.0000       5.101856       138.8285 
 2281   0.0000       5.103364       138.8696 
 2282   0.0000       5.106871       138.9650 
 2283   0.0000       5.108681       139.0143 
 2284   0.0000       5.108895       139.0201 
 2285   0.0000       5.113298       139.1399 
 2286   0.0000       5.117034       139.2416 
 2287   0.0000       5.118692       139.2867 
 2288   0.0000       5.121573       139.3651 
 2289   0.0000       5.127170       139.5174 
 2290   0.0000       5.131198       139.6270 
 2291   0.0000       5.133023       139.6766 
 2292   0.0000       5.138100       139.8148 
 2293   0.0000       5.139695       139.8582 
 2294   0.0000       5.142641       139.9384 
 2295   0.0000       5.147434       140.0688 
 2296   0.0000       5.153183       140.2252 
 2297   0.0000       5.156712       140.3213 
 2298   0.0000       5.163876       140.5162 
 2299   0.0000       5.169679       140.6741 
 2300   0.0000       5.175510       140.8328 
 2301   0.0000       5.177737       140.8934 
 2302   0.0000       5.195514       141.3771 
 2303   0.0000       5.205764       141.6560 
 2304   0.0000       5.209854       141.7673 
 2305   0.0000       5.212710       141.8450 
 2306   0.0000       5.218418       142.0004 
 2307   0.0000       5.220249       142.0502 
 2308   0.0000       5.227585       142.2498 
 2309   0.0000       5.230217       142.3214 
 2310   0.0000       5.236249       142.4856 
 2311   0.0000       5.238594       142.5494 
 2312   0.0000       5.244157       142.7008 
 2313   0.0000       5.254454       142.9810 
 2314   0.0000       5.257700       143.0693 
 2315   0.0000       5.262951       143.2122 
 2316   0.0000       5.264804       143.2626 
 2317   0.0000       5.270818       143.4263 
 2318   0.0000       5.272374       143.4686 
 2319   0.0000       5.277346       143.6039 
 2320   0.0000       5.282343       143.7399 
 2321   0.0000       5.283796       143.7794 
 2322   0.0000       5.289042       143.9221 
 2323   0.0000       5.292947       144.0284 
 2324   0.0000       5.297000       144.1387 
 2325   0.0000       5.304981       144.3559 
 2326   0.0000       5.307585       144.4267 
 2327   0.0000       5.310292       144.5004 
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 2329   0.0000       5.317103       144.6857 
 2330   0.0000       5.330441       145.0487 
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 2332   0.0000       5.340771       145.3298 
 2333   0.0000       5.347868       145.5229 
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 2339   0.0000       5.395612       146.8221 
 2340   0.0000       5.398179       146.8919 
 2341   0.0000       5.402131       146.9995 
 2342   0.0000       5.409841       147.2093 
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 2344   0.0000       5.424504       147.6083 
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 2346   0.0000       5.436599       147.9374 
 2347   0.0000       5.439234       148.0091 
 2348   0.0000       5.453484       148.3968 
 2349   0.0000       5.458349       148.5292 
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 2386   0.0000       5.766405       156.9119 
 2387   0.0000       5.769098       156.9851 
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 2405   0.0000       5.923342       161.1823 
 2406   0.0000       5.933758       161.4658 
 2407   0.0000       5.942600       161.7064 
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 2414   0.0000       6.000590       163.2843 
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 2427   0.0000       6.052620       164.7002 
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 2429   0.0000       6.058438       164.8585 
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 2456   0.0000       6.144326       167.1956 
 2457   0.0000       6.147523       167.2826 
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 2459   0.0000       6.157401       167.5514 
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 2527   0.0000       6.541490       178.0030 
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 2558   0.0000       6.627703       180.3490 
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 2726   0.0000       6.991517       190.2488 
 2727   0.0000       6.993870       190.3129 
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 2729   0.0000       6.999856       190.4758 
 2730   0.0000       7.001936       190.5324 
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 2748   0.0000       7.086946       192.8456 
 2749   0.0000       7.094777       193.0587 
 2750   0.0000       7.102098       193.2579 
 2751   0.0000       7.107668       193.4095 
 2752   0.0000       7.108638       193.4359 
 2753   0.0000       7.119402       193.7288 
 2754   0.0000       7.121320       193.7810 
 2755   0.0000       7.125973       193.9076 
 2756   0.0000       7.135106       194.1561 
 2757   0.0000       7.140916       194.3142 
 2758   0.0000       7.153141       194.6469 
 2759   0.0000       7.158942       194.8047 
 2760   0.0000       7.165756       194.9901 
 2761   0.0000       7.168908       195.0759 
 2762   0.0000       7.172909       195.1848 
 2763   0.0000       7.175411       195.2529 
 2764   0.0000       7.189961       195.6488 
 2765   0.0000       7.194246       195.7654 
 2766   0.0000       7.195756       195.8065 
 2767   0.0000       7.199199       195.9002 
 2768   0.0000       7.202363       195.9863 
 2769   0.0000       7.226800       196.6512 
 2770   0.0000       7.229688       196.7298 
 2771   0.0000       7.236742       196.9218 
 2772   0.0000       7.240629       197.0275 
 2773   0.0000       7.246622       197.1906 
 2774   0.0000       7.248182       197.2331 
 2775   0.0000       7.268152       197.7765 
 2776   0.0000       7.269494       197.8130 
 2777   0.0000       7.271671       197.8722 
 2778   0.0000       7.275913       197.9877 
 2779   0.0000       7.278160       198.0488 
 2780   0.0000       7.280244       198.1055 
 2781   0.0000       7.287435       198.3012 
 2782   0.0000       7.294252       198.4867 
 2783   0.0000       7.300669       198.6613 
 2784   0.0000       7.312299       198.9778 
 2785   0.0000       7.316153       199.0826 
 2786   0.0000       7.319364       199.1700 
 2787   0.0000       7.323963       199.2952 
 2788   0.0000       7.325357       199.3331 
 2789   0.0000       7.331120       199.4899 
 2790   0.0000       7.339249       199.7111 
 2791   0.0000       7.344070       199.8423 
 2792   0.0000       7.349871       200.0002 
 2793   0.0000       7.355310       200.1482 
 2794   0.0000       7.357459       200.2066 
 2795   0.0000       7.361079       200.3051 
 2796   0.0000       7.368875       200.5173 
 2797   0.0000       7.369595       200.5369 
 2798   0.0000       7.370619       200.5647 
 2799   0.0000       7.372837       200.6251 
 2800   0.0000       7.376678       200.7296 
 2801   0.0000       7.380530       200.8344 
 2802   0.0000       7.383236       200.9081 
 2803   0.0000       7.389062       201.0666 
 2804   0.0000       7.393601       201.1901 
 2805   0.0000       7.399869       201.3607 
 2806   0.0000       7.405200       201.5057 
 2807   0.0000       7.410346       201.6458 
 2808   0.0000       7.416841       201.8225 
 2809   0.0000       7.418237       201.8605 
 2810   0.0000       7.423271       201.9975 
 2811   0.0000       7.426505       202.0855 
 2812   0.0000       7.427457       202.1114 
 2813   0.0000       7.432908       202.2597 
 2814   0.0000       7.436483       202.3570 
 2815   0.0000       7.443229       202.5406 
 2816   0.0000       7.444735       202.5815 
 2817   0.0000       7.448173       202.6751 
 2818   0.0000       7.452012       202.7796 
 2819   0.0000       7.454778       202.8548 
 2820   0.0000       7.456293       202.8961 
 2821   0.0000       7.464471       203.1186 
 2822   0.0000       7.466233       203.1665 
 2823   0.0000       7.468079       203.2168 
 2824   0.0000       7.471541       203.3110 
 2825   0.0000       7.474547       203.3928 
 2826   0.0000       7.480701       203.5602 
 2827   0.0000       7.485393       203.6879 
 2828   0.0000       7.486540       203.7191 
 2829   0.0000       7.495583       203.9652 
 2830   0.0000       7.497944       204.0294 
 2831   0.0000       7.505982       204.2482 
 2832   0.0000       7.511709       204.4040 
 2833   0.0000       7.519615       204.6191 
 2834   0.0000       7.520358       204.6393 
 2835   0.0000       7.530036       204.9027 
 2836   0.0000       7.538896       205.1438 
 2837   0.0000       7.547760       205.3850 
 2838   0.0000       7.550247       205.4527 
 2839   0.0000       7.559282       205.6985 
 2840   0.0000       7.569043       205.9641 
 2841   0.0000       7.572715       206.0641 
 2842   0.0000       7.574598       206.1153 
 2843   0.0000       7.580448       206.2745 
 2844   0.0000       7.589046       206.5085 
 2845   0.0000       7.592522       206.6030 
 2846   0.0000       7.598617       206.7689 
 2847   0.0000       7.604733       206.9353 
 2848   0.0000       7.621487       207.3912 
 2849   0.0000       7.627492       207.5546 
 2850   0.0000       7.648877       208.1365 
 2851   0.0000       7.684913       209.1171 
 2852   0.0000       7.712578       209.8699 
 2853   0.0000       7.732659       210.4163 
 2854   0.0000       7.753533       210.9844 
 2855   0.0000       7.873270       214.2426 
 2856   0.0000       8.042891       218.8582 
 2857   0.0000       8.071902       219.6476 
 2858   0.0000       8.077402       219.7973 
 2859   0.0000       8.096755       220.3239 
 2860   0.0000       8.103909       220.5186 
 2861   0.0000       8.114162       220.7976 
 2862   0.0000       8.118242       220.9086 
 2863   0.0000       8.128830       221.1967 
 2864   0.0000       8.140939       221.5262 
 2865   0.0000       8.155499       221.9224 
 2866   0.0000       8.183555       222.6859 
 2867   0.0000       8.183742       222.6910 
 2868   0.0000       8.193890       222.9671 
 2869   0.0000       8.199138       223.1099 
 2870   0.0000       8.201145       223.1645 
 2871   0.0000       8.203791       223.2365 
 2872   0.0000       8.214361       223.5241 
 2873   0.0000       8.218244       223.6298 
 2874   0.0000       8.228788       223.9167 
 2875   0.0000       8.242240       224.2828 
 2876   0.0000       8.247007       224.4125 
 2877   0.0000       8.248118       224.4427 
 2878   0.0000       8.254942       224.6284 
 2879   0.0000       8.272597       225.1088 
 2880   0.0000       8.275472       225.1870 
 2881   0.0000       8.309956       226.1254 
 2882   0.0000       8.315267       226.2699 
 2883   0.0000       8.323109       226.4833 
 2884   0.0000       8.325626       226.5518 
 2885   0.0000       8.351198       227.2476 
 2886   0.0000       8.365415       227.6345 
 2887   0.0000       8.370017       227.7597 
 2888   0.0000       8.399101       228.5512 
 2889   0.0000       8.414303       228.9648 
 2890   0.0000       8.416323       229.0198 
 2891   0.0000       8.511052       231.5975 
 2892   0.0000      12.954901       352.5208 
 2893   0.0000      13.006989       353.9382 
 2894   0.0000      13.176228       358.5434 
 2895   0.0000      13.226632       359.9149 
 2896   0.0000      13.232043       360.0622 
 2897   0.0000      13.264044       360.9330 
 2898   0.0000      13.365567       363.6956 
 2899   0.0000      13.443941       365.8282 
 2900   0.0000      13.464698       366.3931 
 2901   0.0000      13.531974       368.2237 
 2902   0.0000      13.577821       369.4713 
 2903   0.0000      13.591760       369.8506 
 2904   0.0000      13.601996       370.1291 
 2905   0.0000      13.799343       375.4992 
 2906   0.0000      13.814819       375.9203 
 2907   0.0000      13.872603       377.4927 
 2908   0.0000      13.885482       377.8432 
 2909   0.0000      13.904554       378.3622 
 2910   0.0000      14.011610       381.2753 
 2911   0.0000      14.110974       383.9791 
 2912   0.0000      14.209912       386.6714 
 2913   0.0000      14.286222       388.7479 
 2914   0.0000      14.388028       391.5181 
 2915   0.0000      14.412764       392.1912 
 2916   0.0000      14.419691       392.3797 
 2917   0.0000      14.483557       394.1176 
 2918   0.0000      14.653807       398.7504 
 2919   0.0000      14.701263       400.0417 
 2920   0.0000      14.744671       401.2229 
 2921   0.0000      14.802427       402.7945 
 2922   0.0000      14.879620       404.8951 
 2923   0.0000      14.927088       406.1867 
 2924   0.0000      14.996484       408.0751 
 2925   0.0000      15.075737       410.2317 
 2926   0.0000      15.428259       419.8243 
 2927   0.0000      15.457286       420.6141 
 2928   0.0000      15.782625       429.4671 
 2929   0.0000      16.089589       437.8200 
 2930   0.0000      16.443152       447.4409 
 2931   0.0000      17.241683       469.1700 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.303478
   1 H :    0.159690
   2 H :    0.191404
   3 C :   -0.213928
   4 H :    0.154142
   5 H :    0.169057
   6 C :   -0.386158
   7 H :    0.246881
   8 H :    0.218353
   9 C :   -0.259546
  10 H :    0.234247
  11 H :    0.161361
  12 O :   -0.638366
  13 H :    0.393921
  14 O :   -0.614572
  15 H :    0.278199
  16 O :   -0.463663
  17 H :    0.254056
  18 H :    0.232404
  19 O :   -0.545320
  20 H :    0.259489
  21 H :    0.308538
  22 O :   -0.589142
  23 H :    0.289501
  24 H :    0.258700
  25 O :   -0.529091
  26 H :    0.285685
  27 H :    0.228410
  28 O :   -0.546833
  29 H :    0.295341
  30 H :    0.232797
  31 O :   -0.633316
  32 H :    0.326547
  33 H :    0.285084
  34 O :   -0.532487
  35 H :    0.298258
  36 H :    0.233773
  37 O :   -0.603128
  38 H :    0.293395
  39 H :    0.288979
  40 O :   -0.661249
  41 H :    0.311862
  42 H :    0.334872
  43 O :   -0.543117
  44 H :    0.332040
  45 H :    0.248849
  46 O :   -0.541151
  47 H :    0.287209
  48 H :    0.298660
  49 O :   -0.541141
  50 H :    0.306766
  51 H :    0.276977
  52 O :   -0.495012
  53 H :    0.252664
  54 H :    0.237074
  55 O :   -0.490221
  56 H :    0.265823
  57 H :    0.269289
  58 O :   -0.520553
  59 H :    0.290849
  60 H :    0.239162
  61 O :   -0.620391
  62 H :    0.272839
  63 H :    0.342926
  64 O :   -0.540908
  65 H :    0.271732
  66 H :    0.333316
  67 O :   -0.549183
  68 H :    0.281401
  69 H :    0.285450
  70 O :   -0.724246
  71 H :    0.304209
  72 H :    0.355741
  73 O :   -0.529146
  74 H :    0.246176
  75 H :    0.288377
  76 O :   -0.669972
  77 H :    0.299550
  78 H :    0.367954
  79 O :   -0.453689
  80 H :    0.245927
  81 H :    0.199204
  82 O :   -0.460298
  83 H :    0.248179
  84 H :    0.222205
  85 O :   -0.622162
  86 H :    0.346465
  87 H :    0.264258
  88 O :   -0.591978
  89 H :    0.321703
  90 H :    0.281638
  91 O :   -0.626011
  92 H :    0.302987
  93 H :    0.322610
  94 O :   -0.538446
  95 H :    0.224760
  96 H :    0.291931
  97 O :   -0.534222
  98 H :    0.295429
  99 H :    0.265616
 100 O :   -0.685609
 101 H :    0.305460
 102 H :    0.385724
 103 O :   -0.492305
 104 H :    0.327472
 105 H :    0.194512
 106 O :   -0.568146
 107 H :    0.296572
 108 H :    0.262948
 109 O :   -0.549158
 110 H :    0.291942
 111 H :    0.244493
 112 O :   -0.556619
 113 H :    0.334084
 114 H :    0.283099
 115 O :   -0.568603
 116 H :    0.280802
 117 H :    0.312564
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.679609
   1 H :    0.164664
   2 H :    0.180010
   3 C :   -0.359395
   4 H :    0.164028
   5 H :    0.146124
   6 C :   -0.396958
   7 H :    0.151629
   8 H :    0.176607
   9 C :   -0.643844
  10 H :    0.157965
  11 H :    0.189488
  12 O :    0.266415
  13 H :   -0.083955
  14 O :    0.261133
  15 H :   -0.021409
  16 O :    0.329629
  17 H :   -0.211773
  18 H :   -0.110397
  19 O :    0.267864
  20 H :   -0.157566
  21 H :   -0.100860
  22 O :    0.271563
  23 H :   -0.136925
  24 H :   -0.134223
  25 O :    0.293896
  26 H :   -0.066950
  27 H :   -0.169846
  28 O :    0.182250
  29 H :   -0.083099
  30 H :   -0.122644
  31 O :    0.164827
  32 H :   -0.103106
  33 H :   -0.126805
  34 O :    0.202495
  35 H :   -0.062748
  36 H :   -0.159187
  37 O :    0.179355
  38 H :   -0.108552
  39 H :   -0.142754
  40 O :    0.124529
  41 H :   -0.097427
  42 H :   -0.071519
  43 O :    0.295587
  44 H :   -0.010550
  45 H :   -0.172997
  46 O :    0.233632
  47 H :   -0.051686
  48 H :   -0.051926
  49 O :    0.232269
  50 H :   -0.022218
  51 H :   -0.100391
  52 O :    0.232653
  53 H :   -0.126809
  54 H :   -0.083558
  55 O :    0.323808
  56 H :   -0.087266
  57 H :   -0.102584
  58 O :    0.216423
  59 H :   -0.083936
  60 H :   -0.151805
  61 O :    0.223503
  62 H :   -0.185739
  63 H :   -0.082889
  64 O :    0.285765
  65 H :   -0.121975
  66 H :   -0.122868
  67 O :    0.232563
  68 H :   -0.104545
  69 H :   -0.126872
  70 O :    0.136420
  71 H :   -0.175639
  72 H :   -0.142109
  73 O :    0.201835
  74 H :   -0.118465
  75 H :   -0.129836
  76 O :    0.151842
  77 H :   -0.105183
  78 H :   -0.082849
  79 O :    0.211643
  80 H :   -0.079366
  81 H :   -0.132226
  82 O :    0.243482
  83 H :   -0.113882
  84 H :   -0.144090
  85 O :    0.252334
  86 H :   -0.104273
  87 H :   -0.150713
  88 O :    0.243036
  89 H :   -0.083502
  90 H :   -0.097626
  91 O :    0.194450
  92 H :   -0.056519
  93 H :   -0.149879
  94 O :    0.271378
  95 H :   -0.182815
  96 H :   -0.158227
  97 O :    0.219980
  98 H :   -0.084188
  99 H :   -0.087301
 100 O :    0.206557
 101 H :   -0.103045
 102 H :   -0.097265
 103 O :    0.365787
 104 H :   -0.092316
 105 H :   -0.165115
 106 O :    0.241095
 107 H :   -0.120628
 108 H :   -0.168907
 109 O :    0.159674
 110 H :   -0.032560
 111 H :   -0.164954
 112 O :    0.228458
 113 H :   -0.062721
 114 H :   -0.052110
 115 O :    0.303638
 116 H :   -0.143278
 117 H :   -0.058533
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.593546  s :     2.593546
      pz      :     0.877840  p :     2.522085
      px      :     0.823119
      py      :     0.821126
      dz2     :     0.134298  d :     1.070876
      dxz     :     0.244659
      dyz     :     0.163977
      dx2y2   :     0.257162
      dxy     :     0.270780
      f0      :     0.064614  f :     0.493101
      f+1     :     0.033668
      f-1     :     0.039217
      f+2     :     0.024726
      f-2     :     0.101933
      f+3     :     0.079324
      f-3     :     0.149620
  1 H s       :     0.674358  s :     0.674358
      pz      :     0.053452  p :     0.135788
      px      :     0.053654
      py      :     0.028682
      dz2     :     0.006774  d :     0.025190
      dxz     :     0.007377
      dyz     :     0.002402
      dx2y2   :     0.004096
      dxy     :     0.004540
  2 H s       :     0.656976  s :     0.656976
      pz      :     0.066821  p :     0.139234
      px      :     0.041979
      py      :     0.030434
      dz2     :     0.008554  d :     0.023781
      dxz     :     0.007399
      dyz     :     0.005137
      dx2y2   :     0.001083
      dxy     :     0.001608
  3 C s       :     2.566449  s :     2.566449
      pz      :     0.861011  p :     2.595498
      px      :     0.856212
      py      :     0.878275
      dz2     :     0.130816  d :     0.847751
      dxz     :     0.186044
      dyz     :     0.130095
      dx2y2   :     0.193688
      dxy     :     0.207109
      f0      :     0.042947  f :     0.349697
      f+1     :     0.023084
      f-1     :     0.036708
      f+2     :     0.024672
      f-2     :     0.072513
      f+3     :     0.053724
      f-3     :     0.096048
  4 H s       :     0.652644  s :     0.652644
      pz      :     0.054424  p :     0.152536
      px      :     0.058796
      py      :     0.039316
      dz2     :     0.008459  d :     0.030792
      dxz     :     0.008243
      dyz     :     0.004079
      dx2y2   :     0.004063
      dxy     :     0.005948
  5 H s       :     0.653820  s :     0.653820
      pz      :     0.071403  p :     0.167123
      px      :     0.048281
      py      :     0.047440
      dz2     :     0.010664  d :     0.032933
      dxz     :     0.010035
      dyz     :     0.009461
      dx2y2   :     0.000765
      dxy     :     0.002007
  6 C s       :     2.566596  s :     2.566596
      pz      :     0.869154  p :     2.614731
      px      :     0.861512
      py      :     0.884065
      dz2     :     0.107731  d :     0.856167
      dxz     :     0.178915
      dyz     :     0.128047
      dx2y2   :     0.228666
      dxy     :     0.212808
      f0      :     0.032895  f :     0.359464
      f+1     :     0.033291
      f-1     :     0.040032
      f+2     :     0.042774
      f-2     :     0.050689
      f+3     :     0.047780
      f-3     :     0.112003
  7 H s       :     0.640895  s :     0.640895
      pz      :     0.073263  p :     0.173384
      px      :     0.057629
      py      :     0.042491
      dz2     :     0.010606  d :     0.034093
      dxz     :     0.009806
      dyz     :     0.006639
      dx2y2   :     0.002762
      dxy     :     0.004279
  8 H s       :     0.649979  s :     0.649979
      pz      :     0.057258  p :     0.145782
      px      :     0.053013
      py      :     0.035511
      dz2     :     0.008147  d :     0.027631
      dxz     :     0.007641
      dyz     :     0.003897
      dx2y2   :     0.003469
      dxy     :     0.004478
  9 C s       :     2.602862  s :     2.602862
      pz      :     0.741962  p :     2.529046
      px      :     0.877938
      py      :     0.909146
      dz2     :     0.240301  d :     1.028672
      dxz     :     0.202325
      dyz     :     0.248239
      dx2y2   :     0.197665
      dxy     :     0.140142
      f0      :     0.118215  f :     0.483264
      f+1     :     0.089628
      f-1     :     0.070077
      f+2     :     0.039844
      f-2     :     0.074091
      f+3     :     0.034297
      f-3     :     0.057113
 10 H s       :     0.678060  s :     0.678060
      pz      :     0.043066  p :     0.139119
      px      :     0.042373
      py      :     0.053680
      dz2     :     0.004805  d :     0.024856
      dxz     :     0.003514
      dyz     :     0.006441
      dx2y2   :     0.005469
      dxy     :     0.004626
 11 H s       :     0.665791  s :     0.665791
      pz      :     0.026639  p :     0.122913
      px      :     0.065622
      py      :     0.030652
      dz2     :     0.002667  d :     0.021808
      dxz     :     0.005366
      dyz     :     0.000433
      dx2y2   :     0.006860
      dxy     :     0.006483
 12 O s       :     3.132952  s :     3.132952
      pz      :     1.355585  p :     4.226766
      px      :     1.566402
      py      :     1.304779
      dz2     :     0.086578  d :     0.305583
      dxz     :     0.068288
      dyz     :     0.089933
      dx2y2   :     0.047004
      dxy     :     0.013780
      f0      :     0.018472  f :     0.068284
      f+1     :     0.014128
      f-1     :     0.019620
      f+2     :     0.006381
      f-2     :     0.004159
      f+3     :     0.001117
      f-3     :     0.004406
 13 H s       :     0.550325  s :     0.550325
      pz      :     0.076955  p :     0.442276
      px      :     0.096281
      py      :     0.269040
      dz2     :     0.008935  d :     0.091354
      dxz     :     0.000302
      dyz     :     0.025057
      dx2y2   :     0.025893
      dxy     :     0.031167
 14 O s       :     3.132023  s :     3.132023
      pz      :     1.494013  p :     4.219122
      px      :     1.448486
      py      :     1.276624
      dz2     :     0.025069  d :     0.315722
      dxz     :     0.060356
      dyz     :     0.062841
      dx2y2   :     0.100986
      dxy     :     0.066470
      f0      :     0.008414  f :     0.071999
      f+1     :     0.004309
      f-1     :     0.005445
      f+2     :     0.003409
      f-2     :     0.017083
      f+3     :     0.014918
      f-3     :     0.018421
 15 H s       :     0.562708  s :     0.562708
      pz      :     0.137602  p :     0.370398
      px      :     0.098258
      py      :     0.134537
      dz2     :     0.019388  d :     0.088303
      dxz     :     0.010693
      dyz     :     0.021627
      dx2y2   :     0.016081
      dxy     :     0.020515
 16 O s       :     3.130141  s :     3.130141
      pz      :     1.508202  p :     4.394804
      px      :     1.344780
      py      :     1.541822
      dz2     :     0.019197  d :     0.126678
      dxz     :     0.034518
      dyz     :     0.017204
      dx2y2   :     0.017288
      dxy     :     0.038471
      f0      :     0.001113  f :     0.018747
      f+1     :     0.003562
      f-1     :     0.002574
      f+2     :     0.000760
      f-2     :     0.004284
      f+3     :     0.001825
      f-3     :     0.004628
 17 H s       :     0.626090  s :     0.626090
      pz      :     0.185520  p :     0.470171
      px      :     0.131416
      py      :     0.153236
      dz2     :     0.035028  d :     0.115512
      dxz     :     0.019596
      dyz     :     0.024200
      dx2y2   :     0.019301
      dxy     :     0.017387
 18 H s       :     0.617403  s :     0.617403
      pz      :     0.108249  p :     0.391882
      px      :     0.163789
      py      :     0.119844
      dz2     :     0.013698  d :     0.101112
      dxz     :     0.025495
      dyz     :     0.006804
      dx2y2   :     0.026086
      dxy     :     0.029029
 19 O s       :     3.197485  s :     3.197485
      pz      :     1.559364  p :     4.397683
      px      :     1.310960
      py      :     1.527358
      dz2     :     0.016396  d :     0.117017
      dxz     :     0.025542
      dyz     :     0.030187
      dx2y2   :     0.018959
      dxy     :     0.025934
      f0      :     0.002720  f :     0.019950
      f+1     :     0.000331
      f-1     :     0.002024
      f+2     :     0.004322
      f-2     :     0.004630
      f+3     :     0.003550
      f-3     :     0.002374
 20 H s       :     0.621031  s :     0.621031
      pz      :     0.135100  p :     0.433910
      px      :     0.118782
      py      :     0.180029
      dz2     :     0.013889  d :     0.102625
      dxz     :     0.017750
      dyz     :     0.018646
      dx2y2   :     0.030589
      dxy     :     0.021750
 21 H s       :     0.596497  s :     0.596497
      pz      :     0.145225  p :     0.413286
      px      :     0.167049
      py      :     0.101012
      dz2     :     0.016425  d :     0.091077
      dxz     :     0.026380
      dyz     :     0.006964
      dx2y2   :     0.017118
      dxy     :     0.024190
 22 O s       :     3.169430  s :     3.169430
      pz      :     1.337026  p :     4.390882
      px      :     1.603309
      py      :     1.450546
      dz2     :     0.025483  d :     0.143115
      dxz     :     0.014190
      dyz     :     0.051218
      dx2y2   :     0.037915
      dxy     :     0.014309
      f0      :     0.002723  f :     0.025011
      f+1     :     0.001356
      f-1     :     0.008143
      f+2     :     0.006510
      f-2     :     0.001693
      f+3     :     0.001434
      f-3     :     0.003151
 23 H s       :     0.599749  s :     0.599749
      pz      :     0.171890  p :     0.437812
      px      :     0.113134
      py      :     0.152787
      dz2     :     0.026713  d :     0.099364
      dxz     :     0.024043
      dyz     :     0.028775
      dx2y2   :     0.009022
      dxy     :     0.010811
 24 H s       :     0.583844  s :     0.583844
      pz      :     0.151797  p :     0.446037
      px      :     0.109825
      py      :     0.184416
      dz2     :     0.024136  d :     0.104342
      dxz     :     0.015805
      dyz     :     0.023999
      dx2y2   :     0.018397
      dxy     :     0.022005
 25 O s       :     3.172067  s :     3.172067
      pz      :     1.480677  p :     4.363823
      px      :     1.307775
      py      :     1.575370
      dz2     :     0.016832  d :     0.145536
      dxz     :     0.047748
      dyz     :     0.038886
      dx2y2   :     0.028274
      dxy     :     0.013795
      f0      :     0.002562  f :     0.024678
      f+1     :     0.004574
      f-1     :     0.002448
      f+2     :     0.007188
      f-2     :     0.004142
      f+3     :     0.000725
      f-3     :     0.003039
 26 H s       :     0.598855  s :     0.598855
      pz      :     0.153089  p :     0.375032
      px      :     0.117207
      py      :     0.104736
      dz2     :     0.022365  d :     0.093063
      dxz     :     0.024389
      dyz     :     0.014505
      dx2y2   :     0.013492
      dxy     :     0.018311
 27 H s       :     0.611469  s :     0.611469
      pz      :     0.137583  p :     0.449610
      px      :     0.182443
      py      :     0.129583
      dz2     :     0.015805  d :     0.108767
      dxz     :     0.028421
      dyz     :     0.011479
      dx2y2   :     0.025196
      dxy     :     0.027865
 28 O s       :     3.229338  s :     3.229338
      pz      :     1.512239  p :     4.456477
      px      :     1.405649
      py      :     1.538589
      dz2     :     0.008108  d :     0.111035
      dxz     :     0.032979
      dyz     :     0.022699
      dx2y2   :     0.017272
      dxy     :     0.029978
      f0      :     0.002396  f :     0.020899
      f+1     :     0.004551
      f-1     :     0.002157
      f+2     :     0.002203
      f-2     :     0.006050
      f+3     :     0.001831
      f-3     :     0.001711
 29 H s       :     0.584053  s :     0.584053
      pz      :     0.145420  p :     0.410864
      px      :     0.109519
      py      :     0.155924
      dz2     :     0.019339  d :     0.088183
      dxz     :     0.017281
      dyz     :     0.019609
      dx2y2   :     0.018658
      dxy     :     0.013296
 30 H s       :     0.623050  s :     0.623050
      pz      :     0.145504  p :     0.400307
      px      :     0.140787
      py      :     0.114015
      dz2     :     0.021535  d :     0.099288
      dxz     :     0.025693
      dyz     :     0.015456
      dx2y2   :     0.019658
      dxy     :     0.016947
 31 O s       :     3.206551  s :     3.206551
      pz      :     1.584009  p :     4.547507
      px      :     1.561904
      py      :     1.401594
      dz2     :     0.003248  d :     0.066972
      dxz     :     0.012820
      dyz     :     0.015891
      dx2y2   :     0.025196
      dxy     :     0.009816
      f0      :     0.002018  f :     0.014143
      f+1     :     0.000809
      f-1     :     0.001538
      f+2     :     0.003096
      f-2     :     0.001548
      f+3     :     0.001578
      f-3     :     0.003556
 32 H s       :     0.606412  s :     0.606412
      pz      :     0.116703  p :     0.408785
      px      :     0.090074
      py      :     0.202008
      dz2     :     0.012938  d :     0.087909
      dxz     :     0.004162
      dyz     :     0.025563
      dx2y2   :     0.021990
      dxy     :     0.023257
 33 H s       :     0.633324  s :     0.633324
      pz      :     0.134521  p :     0.390190
      px      :     0.163593
      py      :     0.092076
      dz2     :     0.023876  d :     0.103291
      dxz     :     0.025824
      dyz     :     0.011425
      dx2y2   :     0.023118
      dxy     :     0.019048
 34 O s       :     3.203168  s :     3.203168
      pz      :     1.346675  p :     4.512756
      px      :     1.494626
      py      :     1.671455
      dz2     :     0.030157  d :     0.065287
      dxz     :     0.017336
      dyz     :     0.004366
      dx2y2   :     0.010129
      dxy     :     0.003299
      f0      :     0.005751  f :     0.016294
      f+1     :     0.002045
      f-1     :     0.002250
      f+2     :     0.002383
      f-2     :     0.001346
      f+3     :     0.001168
      f-3     :     0.001351
 35 H s       :     0.614836  s :     0.614836
      pz      :     0.083032  p :     0.354798
      px      :     0.162597
      py      :     0.109168
      dz2     :     0.016617  d :     0.093114
      dxz     :     0.020757
      dyz     :     0.007987
      dx2y2   :     0.023123
      dxy     :     0.024629
 36 H s       :     0.638193  s :     0.638193
      pz      :     0.182543  p :     0.414491
      px      :     0.105934
      py      :     0.126014
      dz2     :     0.032229  d :     0.106503
      dxz     :     0.033483
      dyz     :     0.037678
      dx2y2   :     0.001750
      dxy     :     0.001362
 37 O s       :     3.210825  s :     3.210825
      pz      :     1.323229  p :     4.517181
      px      :     1.609930
      py      :     1.584021
      dz2     :     0.027410  d :     0.074496
      dxz     :     0.015042
      dyz     :     0.019405
      dx2y2   :     0.002237
      dxy     :     0.010402
      f0      :     0.004320  f :     0.018143
      f+1     :     0.002889
      f-1     :     0.004170
      f+2     :     0.000195
      f-2     :     0.004274
      f+3     :     0.001216
      f-3     :     0.001080
 38 H s       :     0.621272  s :     0.621272
      pz      :     0.157692  p :     0.386757
      px      :     0.113997
      py      :     0.115068
      dz2     :     0.029043  d :     0.100523
      dxz     :     0.032178
      dyz     :     0.033083
      dx2y2   :     0.003589
      dxy     :     0.002631
 39 H s       :     0.615482  s :     0.615482
      pz      :     0.125227  p :     0.427009
      px      :     0.145541
      py      :     0.156240
      dz2     :     0.021309  d :     0.100263
      dxz     :     0.015280
      dyz     :     0.016672
      dx2y2   :     0.025821
      dxy     :     0.021181
 40 O s       :     3.240856  s :     3.240856
      pz      :     1.695047  p :     4.555616
      px      :     1.381798
      py      :     1.478770
      dz2     :     0.008484  d :     0.063086
      dxz     :     0.006282
      dyz     :     0.001860
      dx2y2   :     0.032979
      dxy     :     0.013481
      f0      :     0.001396  f :     0.015914
      f+1     :     0.001226
      f-1     :     0.001512
      f+2     :     0.001682
      f-2     :     0.000542
      f+3     :     0.006431
      f-3     :     0.003125
 41 H s       :     0.612487  s :     0.612487
      pz      :     0.113757  p :     0.395831
      px      :     0.197272
      py      :     0.084802
      dz2     :     0.009936  d :     0.089109
      dxz     :     0.030411
      dyz     :     0.001303
      dx2y2   :     0.022245
      dxy     :     0.025214
 42 H s       :     0.614097  s :     0.614097
      pz      :     0.108864  p :     0.363263
      px      :     0.082521
      py      :     0.171877
      dz2     :     0.008494  d :     0.094159
      dxz     :     0.004255
      dyz     :     0.029183
      dx2y2   :     0.029525
      dxy     :     0.022703
 43 O s       :     3.173336  s :     3.173336
      pz      :     1.279734  p :     4.387676
      px      :     1.503960
      py      :     1.603983
      dz2     :     0.026217  d :     0.121351
      dxz     :     0.044361
      dyz     :     0.025510
      dx2y2   :     0.009422
      dxy     :     0.015842
      f0      :     0.001387  f :     0.022049
      f+1     :     0.007809
      f-1     :     0.003459
      f+2     :     0.004923
      f-2     :     0.002573
      f+3     :     0.001182
      f-3     :     0.000717
 44 H s       :     0.590909  s :     0.590909
      pz      :     0.124907  p :     0.331994
      px      :     0.112070
      py      :     0.095017
      dz2     :     0.023778  d :     0.087648
      dxz     :     0.027792
      dyz     :     0.022664
      dx2y2   :     0.006116
      dxy     :     0.007297
 45 H s       :     0.626942  s :     0.626942
      pz      :     0.132580  p :     0.435903
      px      :     0.172023
      py      :     0.131300
      dz2     :     0.025614  d :     0.110152
      dxz     :     0.025292
      dyz     :     0.019775
      dx2y2   :     0.019014
      dxy     :     0.020457
 46 O s       :     3.218438  s :     3.218438
      pz      :     1.451417  p :     4.439259
      px      :     1.597889
      py      :     1.389954
      dz2     :     0.015683  d :     0.087975
      dxz     :     0.014879
      dyz     :     0.036734
      dx2y2   :     0.008614
      dxy     :     0.012065
      f0      :     0.003201  f :     0.020695
      f+1     :     0.002706
      f-1     :     0.006533
      f+2     :     0.001630
      f-2     :     0.003642
      f+3     :     0.002052
      f-3     :     0.000932
 47 H s       :     0.608471  s :     0.608471
      pz      :     0.158665  p :     0.350534
      px      :     0.103282
      py      :     0.088587
      dz2     :     0.030625  d :     0.092680
      dxz     :     0.023565
      dyz     :     0.021738
      dx2y2   :     0.009207
      dxy     :     0.007545
 48 H s       :     0.607704  s :     0.607704
      pz      :     0.102193  p :     0.351514
      px      :     0.110765
      py      :     0.138556
      dz2     :     0.009662  d :     0.092708
      dxz     :     0.009327
      dyz     :     0.024779
      dx2y2   :     0.025968
      dxy     :     0.022972
 49 O s       :     3.202147  s :     3.202147
      pz      :     1.554920  p :     4.442445
      px      :     1.401732
      py      :     1.485793
      dz2     :     0.023175  d :     0.104956
      dxz     :     0.029115
      dyz     :     0.016168
      dx2y2   :     0.014050
      dxy     :     0.022447
      f0      :     0.001415  f :     0.018182
      f+1     :     0.002165
      f-1     :     0.002542
      f+2     :     0.004421
      f-2     :     0.002356
      f+3     :     0.004968
      f-3     :     0.000315
 50 H s       :     0.604221  s :     0.604221
      pz      :     0.089249  p :     0.331072
      px      :     0.093149
      py      :     0.148675
      dz2     :     0.008326  d :     0.086924
      dxz     :     0.010037
      dyz     :     0.018716
      dx2y2   :     0.028403
      dxy     :     0.021442
 51 H s       :     0.619022  s :     0.619022
      pz      :     0.140366  p :     0.378764
      px      :     0.143999
      py      :     0.094399
      dz2     :     0.024975  d :     0.102605
      dxz     :     0.027912
      dyz     :     0.010392
      dx2y2   :     0.017829
      dxy     :     0.021498
 52 O s       :     3.197807  s :     3.197807
      pz      :     1.489594  p :     4.452227
      px      :     1.629102
      py      :     1.333531
      dz2     :     0.013756  d :     0.096973
      dxz     :     0.021232
      dyz     :     0.031308
      dx2y2   :     0.017698
      dxy     :     0.012979
      f0      :     0.002561  f :     0.020339
      f+1     :     0.001260
      f-1     :     0.006178
      f+2     :     0.005030
      f-2     :     0.001750
      f+3     :     0.002611
      f-3     :     0.000948
 53 H s       :     0.612257  s :     0.612257
      pz      :     0.109087  p :     0.416993
      px      :     0.129036
      py      :     0.178869
      dz2     :     0.010097  d :     0.097558
      dxz     :     0.007207
      dyz     :     0.028547
      dx2y2   :     0.024127
      dxy     :     0.027579
 54 H s       :     0.625563  s :     0.625563
      pz      :     0.154992  p :     0.361934
      px      :     0.106352
      py      :     0.100590
      dz2     :     0.028617  d :     0.096061
      dxz     :     0.020395
      dyz     :     0.023919
      dx2y2   :     0.009903
      dxy     :     0.013227
 55 O s       :     3.175374  s :     3.175374
      pz      :     1.386987  p :     4.354577
      px      :     1.391077
      py      :     1.576513
      dz2     :     0.037316  d :     0.123687
      dxz     :     0.029250
      dyz     :     0.007503
      dx2y2   :     0.042374
      dxy     :     0.007243
      f0      :     0.007483  f :     0.022555
      f+1     :     0.004442
      f-1     :     0.001321
      f+2     :     0.002505
      f-2     :     0.000667
      f+3     :     0.002589
      f-3     :     0.003548
 56 H s       :     0.594104  s :     0.594104
      pz      :     0.094728  p :     0.403541
      px      :     0.209283
      py      :     0.099530
      dz2     :     0.011864  d :     0.089621
      dxz     :     0.022189
      dyz     :     0.002373
      dx2y2   :     0.025189
      dxy     :     0.028006
 57 H s       :     0.621443  s :     0.621443
      pz      :     0.181272  p :     0.378133
      px      :     0.087099
      py      :     0.109762
      dz2     :     0.036703  d :     0.103008
      dxz     :     0.027898
      dyz     :     0.035977
      dx2y2   :     0.001266
      dxy     :     0.001165
 58 O s       :     3.215038  s :     3.215038
      pz      :     1.353197  p :     4.460447
      px      :     1.524262
      py      :     1.582988
      dz2     :     0.037930  d :     0.087743
      dxz     :     0.010551
      dyz     :     0.009551
      dx2y2   :     0.013865
      dxy     :     0.015845
      f0      :     0.006249  f :     0.020349
      f+1     :     0.004587
      f-1     :     0.002022
      f+2     :     0.000279
      f-2     :     0.002315
      f+3     :     0.002869
      f-3     :     0.002028
 59 H s       :     0.591167  s :     0.591167
      pz      :     0.203466  p :     0.401886
      px      :     0.098851
      py      :     0.099569
      dz2     :     0.027934  d :     0.090883
      dxz     :     0.030037
      dyz     :     0.029929
      dx2y2   :     0.001752
      dxy     :     0.001231
 60 H s       :     0.634919  s :     0.634919
      pz      :     0.098379  p :     0.409088
      px      :     0.158457
      py      :     0.152251
      dz2     :     0.016783  d :     0.107798
      dxz     :     0.016397
      dyz     :     0.014325
      dx2y2   :     0.034999
      dxy     :     0.025294
 61 O s       :     3.187106  s :     3.187106
      pz      :     1.317214  p :     4.497472
      px      :     1.573665
      py      :     1.606592
      dz2     :     0.025498  d :     0.077078
      dxz     :     0.017938
      dyz     :     0.022019
      dx2y2   :     0.003701
      dxy     :     0.007922
      f0      :     0.003222  f :     0.014841
      f+1     :     0.000842
      f-1     :     0.004690
      f+2     :     0.000731
      f-2     :     0.003908
      f+3     :     0.000407
      f-3     :     0.001041
 62 H s       :     0.628697  s :     0.628697
      pz      :     0.201479  p :     0.454057
      px      :     0.114164
      py      :     0.138414
      dz2     :     0.030275  d :     0.102986
      dxz     :     0.031591
      dyz     :     0.031946
      dx2y2   :     0.004752
      dxy     :     0.004422
 63 H s       :     0.612651  s :     0.612651
      pz      :     0.102351  p :     0.372450
      px      :     0.143746
      py      :     0.126353
      dz2     :     0.021808  d :     0.097788
      dxz     :     0.019615
      dyz     :     0.017892
      dx2y2   :     0.020947
      dxy     :     0.017526
 64 O s       :     3.162725  s :     3.162725
      pz      :     1.519614  p :     4.426699
      px      :     1.529020
      py      :     1.378064
      dz2     :     0.015523  d :     0.105645
      dxz     :     0.023421
      dyz     :     0.012190
      dx2y2   :     0.037851
      dxy     :     0.016661
      f0      :     0.001372  f :     0.019167
      f+1     :     0.002747
      f-1     :     0.002285
      f+2     :     0.004563
      f-2     :     0.001296
      f+3     :     0.002613
      f-3     :     0.004292
 65 H s       :     0.627678  s :     0.627678
      pz      :     0.149444  p :     0.389077
      px      :     0.153870
      py      :     0.085763
      dz2     :     0.030917  d :     0.105220
      dxz     :     0.026269
      dyz     :     0.014297
      dx2y2   :     0.018653
      dxy     :     0.015084
 66 H s       :     0.600456  s :     0.600456
      pz      :     0.097542  p :     0.428105
      px      :     0.093484
      py      :     0.237079
      dz2     :     0.010563  d :     0.094307
      dxz     :     0.001824
      dyz     :     0.028069
      dx2y2   :     0.025637
      dxy     :     0.028215
 67 O s       :     3.192104  s :     3.192104
      pz      :     1.595145  p :     4.474226
      px      :     1.284017
      py      :     1.595064
      dz2     :     0.007579  d :     0.084418
      dxz     :     0.028509
      dyz     :     0.007479
      dx2y2   :     0.020575
      dxy     :     0.020276
      f0      :     0.002480  f :     0.016689
      f+1     :     0.000597
      f-1     :     0.000513
      f+2     :     0.003871
      f-2     :     0.004896
      f+3     :     0.000242
      f-3     :     0.004091
 68 H s       :     0.626740  s :     0.626740
      pz      :     0.134870  p :     0.380300
      px      :     0.122386
      py      :     0.123044
      dz2     :     0.017355  d :     0.097505
      dxz     :     0.025278
      dyz     :     0.010497
      dx2y2   :     0.020175
      dxy     :     0.024199
 69 H s       :     0.623067  s :     0.623067
      pz      :     0.129955  p :     0.403823
      px      :     0.147970
      py      :     0.125899
      dz2     :     0.014572  d :     0.099982
      dxz     :     0.028155
      dyz     :     0.008095
      dx2y2   :     0.021581
      dxy     :     0.027578
 70 O s       :     3.199247  s :     3.199247
      pz      :     1.584795  p :     4.569365
      px      :     1.549224
      py      :     1.435346
      dz2     :     0.005823  d :     0.080646
      dxz     :     0.018421
      dyz     :     0.018357
      dx2y2   :     0.029228
      dxy     :     0.008817
      f0      :     0.001810  f :     0.014321
      f+1     :     0.001624
      f-1     :     0.001463
      f+2     :     0.003662
      f-2     :     0.001044
      f+3     :     0.001057
      f-3     :     0.003662
 71 H s       :     0.624667  s :     0.624667
      pz      :     0.166150  p :     0.448835
      px      :     0.181101
      py      :     0.101584
      dz2     :     0.024765  d :     0.102137
      dxz     :     0.025366
      dyz     :     0.011748
      dx2y2   :     0.022323
      dxy     :     0.017935
 72 H s       :     0.592209  s :     0.592209
      pz      :     0.112699  p :     0.461832
      px      :     0.084423
      py      :     0.264709
      dz2     :     0.012411  d :     0.088068
      dxz     :     0.003348
      dyz     :     0.026597
      dx2y2   :     0.023298
      dxy     :     0.022414
 73 O s       :     3.213579  s :     3.213579
      pz      :     1.411613  p :     4.493781
      px      :     1.526957
      py      :     1.555210
      dz2     :     0.012966  d :     0.073248
      dxz     :     0.025766
      dyz     :     0.014630
      dx2y2   :     0.001525
      dxy     :     0.018362
      f0      :     0.002619  f :     0.017558
      f+1     :     0.003732
      f-1     :     0.001105
      f+2     :     0.001980
      f-2     :     0.004826
      f+3     :     0.000596
      f-3     :     0.002700
 74 H s       :     0.633987  s :     0.633987
      pz      :     0.101778  p :     0.384139
      px      :     0.156442
      py      :     0.125919
      dz2     :     0.019032  d :     0.100339
      dxz     :     0.020277
      dyz     :     0.012323
      dx2y2   :     0.025526
      dxy     :     0.023182
 75 H s       :     0.612676  s :     0.612676
      pz      :     0.180725  p :     0.420742
      px      :     0.129952
      py      :     0.110065
      dz2     :     0.028882  d :     0.096418
      dxz     :     0.025638
      dyz     :     0.020999
      dx2y2   :     0.009589
      dxy     :     0.011310
 76 O s       :     3.241747  s :     3.241747
      pz      :     1.401015  p :     4.508264
      px      :     1.656910
      py      :     1.450338
      dz2     :     0.030836  d :     0.080937
      dxz     :     0.008823
      dyz     :     0.009492
      dx2y2   :     0.025935
      dxy     :     0.005851
      f0      :     0.005709  f :     0.017210
      f+1     :     0.002019
      f-1     :     0.003086
      f+2     :     0.001959
      f-2     :     0.000214
      f+3     :     0.000968
      f-3     :     0.003255
 77 H s       :     0.626484  s :     0.626484
      pz      :     0.171837  p :     0.379484
      px      :     0.116388
      py      :     0.091258
      dz2     :     0.034341  d :     0.099216
      dxz     :     0.033190
      dyz     :     0.027951
      dx2y2   :     0.001941
      dxy     :     0.001792
 78 H s       :     0.583958  s :     0.583958
      pz      :     0.079233  p :     0.417023
      px      :     0.098002
      py      :     0.239788
      dz2     :     0.011373  d :     0.081868
      dxz     :     0.002280
      dyz     :     0.019919
      dx2y2   :     0.023014
      dxy     :     0.025283
 79 O s       :     3.217414  s :     3.217414
      pz      :     1.544759  p :     4.474266
      px      :     1.463908
      py      :     1.465598
      dz2     :     0.006489  d :     0.077943
      dxz     :     0.027575
      dyz     :     0.013929
      dx2y2   :     0.015536
      dxy     :     0.014413
      f0      :     0.002021  f :     0.018734
      f+1     :     0.002535
      f-1     :     0.000789
      f+2     :     0.005703
      f-2     :     0.003669
      f+3     :     0.002695
      f-3     :     0.001322
 80 H s       :     0.604446  s :     0.604446
      pz      :     0.153791  p :     0.385408
      px      :     0.142918
      py      :     0.088698
      dz2     :     0.022356  d :     0.089512
      dxz     :     0.024223
      dyz     :     0.011879
      dx2y2   :     0.016656
      dxy     :     0.014398
 81 H s       :     0.637003  s :     0.637003
      pz      :     0.126176  p :     0.391588
      px      :     0.105504
      py      :     0.159909
      dz2     :     0.014015  d :     0.103634
      dxz     :     0.009763
      dyz     :     0.027783
      dx2y2   :     0.029035
      dxy     :     0.023038
 82 O s       :     3.196949  s :     3.196949
      pz      :     1.526276  p :     4.470905
      px      :     1.592928
      py      :     1.351701
      dz2     :     0.003810  d :     0.070435
      dxz     :     0.011255
      dyz     :     0.034572
      dx2y2   :     0.008588
      dxy     :     0.012210
      f0      :     0.002020  f :     0.018229
      f+1     :     0.001396
      f-1     :     0.005129
      f+2     :     0.003266
      f-2     :     0.004499
      f+3     :     0.000744
      f-3     :     0.001175
 83 H s       :     0.620174  s :     0.620174
      pz      :     0.146304  p :     0.393424
      px      :     0.117059
      py      :     0.130061
      dz2     :     0.021007  d :     0.100284
      dxz     :     0.014589
      dyz     :     0.026293
      dx2y2   :     0.018935
      dxy     :     0.019460
 84 H s       :     0.631423  s :     0.631423
      pz      :     0.156011  p :     0.405867
      px      :     0.131240
      py      :     0.118616
      dz2     :     0.024251  d :     0.106800
      dxz     :     0.019763
      dyz     :     0.023646
      dx2y2   :     0.021751
      dxy     :     0.017389
 85 O s       :     3.187734  s :     3.187734
      pz      :     1.475912  p :     4.442872
      px      :     1.601919
      py      :     1.365041
      dz2     :     0.024505  d :     0.099288
      dxz     :     0.007516
      dyz     :     0.025591
      dx2y2   :     0.027858
      dxy     :     0.013818
      f0      :     0.003806  f :     0.017771
      f+1     :     0.000739
      f-1     :     0.006414
      f+2     :     0.001468
      f-2     :     0.000835
      f+3     :     0.002213
      f-3     :     0.002296
 86 H s       :     0.593929  s :     0.593929
      pz      :     0.196269  p :     0.414343
      px      :     0.106666
      py      :     0.111408
      dz2     :     0.033085  d :     0.096001
      dxz     :     0.026378
      dyz     :     0.022296
      dx2y2   :     0.007022
      dxy     :     0.007220
 87 H s       :     0.625453  s :     0.625453
      pz      :     0.102847  p :     0.422433
      px      :     0.123684
      py      :     0.195902
      dz2     :     0.007908  d :     0.102827
      dxz     :     0.003025
      dyz     :     0.031216
      dx2y2   :     0.027202
      dxy     :     0.033476
 88 O s       :     3.196184  s :     3.196184
      pz      :     1.651906  p :     4.442985
      px      :     1.369634
      py      :     1.421446
      dz2     :     0.017116  d :     0.097375
      dxz     :     0.003292
      dyz     :     0.017517
      dx2y2   :     0.046188
      dxy     :     0.013262
      f0      :     0.002028  f :     0.020420
      f+1     :     0.001515
      f-1     :     0.000934
      f+2     :     0.003277
      f-2     :     0.001446
      f+3     :     0.008076
      f-3     :     0.003144
 89 H s       :     0.589929  s :     0.589929
      pz      :     0.123599  p :     0.404575
      px      :     0.075333
      py      :     0.205644
      dz2     :     0.012700  d :     0.088998
      dxz     :     0.004587
      dyz     :     0.026570
      dx2y2   :     0.025510
      dxy     :     0.019631
 90 H s       :     0.618281  s :     0.618281
      pz      :     0.115880  p :     0.377756
      px      :     0.171865
      py      :     0.090011
      dz2     :     0.009625  d :     0.101589
      dxz     :     0.035641
      dyz     :     0.000490
      dx2y2   :     0.025325
      dxy     :     0.030507
 91 O s       :     3.213104  s :     3.213104
      pz      :     1.615413  p :     4.484673
      px      :     1.353572
      py      :     1.515689
      dz2     :     0.006524  d :     0.087953
      dxz     :     0.009711
      dyz     :     0.024238
      dx2y2   :     0.016602
      dxy     :     0.030878
      f0      :     0.002164  f :     0.019819
      f+1     :     0.001844
      f-1     :     0.000836
      f+2     :     0.001154
      f-2     :     0.004249
      f+3     :     0.004443
      f-3     :     0.005129
 92 H s       :     0.611777  s :     0.611777
      pz      :     0.102394  p :     0.352334
      px      :     0.136484
      py      :     0.113456
      dz2     :     0.011567  d :     0.092408
      dxz     :     0.022732
      dyz     :     0.008130
      dx2y2   :     0.022546
      dxy     :     0.027433
 93 H s       :     0.607125  s :     0.607125
      pz      :     0.133433  p :     0.444465
      px      :     0.103040
      py      :     0.207992
      dz2     :     0.016159  d :     0.098290
      dxz     :     0.011580
      dyz     :     0.022693
      dx2y2   :     0.026580
      dxy     :     0.021277
 94 O s       :     3.184332  s :     3.184332
      pz      :     1.446623  p :     4.450177
      px      :     1.355957
      py      :     1.647597
      dz2     :     0.030565  d :     0.076220
      dxz     :     0.008657
      dyz     :     0.004017
      dx2y2   :     0.027393
      dxy     :     0.005589
      f0      :     0.005641  f :     0.017893
      f+1     :     0.005685
      f-1     :     0.000812
      f+2     :     0.000740
      f-2     :     0.000184
      f+3     :     0.003667
      f-3     :     0.001165
 95 H s       :     0.645263  s :     0.645263
      pz      :     0.188985  p :     0.424444
      px      :     0.099385
      py      :     0.136074
      dz2     :     0.038676  d :     0.113108
      dxz     :     0.028532
      dyz     :     0.038031
      dx2y2   :     0.004097
      dxy     :     0.003773
 96 H s       :     0.604438  s :     0.604438
      pz      :     0.093610  p :     0.455934
      px      :     0.243252
      py      :     0.119072
      dz2     :     0.007800  d :     0.097855
      dxz     :     0.030350
      dyz     :     0.000402
      dx2y2   :     0.024320
      dxy     :     0.034983
 97 O s       :     3.215926  s :     3.215926
      pz      :     1.479750  p :     4.473245
      px      :     1.508752
      py      :     1.484744
      dz2     :     0.008241  d :     0.073324
      dxz     :     0.025284
      dyz     :     0.015379
      dx2y2   :     0.003227
      dxy     :     0.021192
      f0      :     0.002228  f :     0.017524
      f+1     :     0.001699
      f-1     :     0.001323
      f+2     :     0.001540
      f-2     :     0.005558
      f+3     :     0.001439
      f-3     :     0.003737
 98 H s       :     0.616812  s :     0.616812
      pz      :     0.128482  p :     0.370091
      px      :     0.124228
      py      :     0.117381
      dz2     :     0.025662  d :     0.097285
      dxz     :     0.020263
      dyz     :     0.018165
      dx2y2   :     0.015505
      dxy     :     0.017690
 99 H s       :     0.623462  s :     0.623462
      pz      :     0.102744  p :     0.368278
      px      :     0.153003
      py      :     0.112531
      dz2     :     0.015776  d :     0.095561
      dxz     :     0.019901
      dyz     :     0.011301
      dx2y2   :     0.025680
      dxy     :     0.022904
100 O s       :     3.192054  s :     3.192054
      pz      :     1.518628  p :     4.461758
      px      :     1.563532
      py      :     1.379599
      dz2     :     0.025891  d :     0.119933
      dxz     :     0.022803
      dyz     :     0.031333
      dx2y2   :     0.007469
      dxy     :     0.032438
      f0      :     0.004166  f :     0.019699
      f+1     :     0.002317
      f-1     :     0.002706
      f+2     :     0.001780
      f-2     :     0.004848
      f+3     :     0.001494
      f-3     :     0.002390
101 H s       :     0.626540  s :     0.626540
      pz      :     0.124191  p :     0.375575
      px      :     0.113877
      py      :     0.137507
      dz2     :     0.015155  d :     0.100930
      dxz     :     0.012756
      dyz     :     0.026234
      dx2y2   :     0.025160
      dxy     :     0.021626
102 H s       :     0.592907  s :     0.592907
      pz      :     0.136341  p :     0.408920
      px      :     0.143579
      py      :     0.129000
      dz2     :     0.019663  d :     0.095438
      dxz     :     0.018155
      dyz     :     0.021945
      dx2y2   :     0.019873
      dxy     :     0.015801
103 O s       :     3.138406  s :     3.138406
      pz      :     1.517120  p :     4.373069
      px      :     1.440068
      py      :     1.415881
      dz2     :     0.009171  d :     0.100891
      dxz     :     0.021980
      dyz     :     0.019010
      dx2y2   :     0.033219
      dxy     :     0.017512
      f0      :     0.002322  f :     0.021847
      f+1     :     0.002095
      f-1     :     0.001448
      f+2     :     0.005209
      f-2     :     0.002350
      f+3     :     0.004311
      f-3     :     0.004112
104 H s       :     0.613945  s :     0.613945
      pz      :     0.134607  p :     0.376323
      px      :     0.142114
      py      :     0.099603
      dz2     :     0.026081  d :     0.102048
      dxz     :     0.023498
      dyz     :     0.014064
      dx2y2   :     0.017332
      dxy     :     0.021073
105 H s       :     0.633669  s :     0.633669
      pz      :     0.120377  p :     0.419185
      px      :     0.118206
      py      :     0.180602
      dz2     :     0.015165  d :     0.112261
      dxz     :     0.009101
      dyz     :     0.028109
      dx2y2   :     0.032833
      dxy     :     0.027053
106 O s       :     3.169175  s :     3.169175
      pz      :     1.661127  p :     4.502742
      px      :     1.363823
      py      :     1.477792
      dz2     :     0.011293  d :     0.071872
      dxz     :     0.004696
      dyz     :     0.003125
      dx2y2   :     0.032725
      dxy     :     0.020033
      f0      :     0.001451  f :     0.015116
      f+1     :     0.001720
      f-1     :     0.001412
      f+2     :     0.001321
      f-2     :     0.001032
      f+3     :     0.006742
      f-3     :     0.001438
107 H s       :     0.627081  s :     0.627081
      pz      :     0.120329  p :     0.388783
      px      :     0.091490
      py      :     0.176963
      dz2     :     0.009499  d :     0.104764
      dxz     :     0.007177
      dyz     :     0.030896
      dx2y2   :     0.032815
      dxy     :     0.024377
108 H s       :     0.624047  s :     0.624047
      pz      :     0.123882  p :     0.438922
      px      :     0.218129
      py      :     0.096911
      dz2     :     0.010453  d :     0.105938
      dxz     :     0.037747
      dyz     :     0.000901
      dx2y2   :     0.024713
      dxy     :     0.032124
109 O s       :     3.228442  s :     3.228442
      pz      :     1.660331  p :     4.519540
      px      :     1.538884
      py      :     1.320324
      dz2     :     0.011359  d :     0.075934
      dxz     :     0.003750
      dyz     :     0.008325
      dx2y2   :     0.028221
      dxy     :     0.024278
      f0      :     0.001495  f :     0.016411
      f+1     :     0.001485
      f-1     :     0.001662
      f+2     :     0.001610
      f-2     :     0.000936
      f+3     :     0.003365
      f-3     :     0.005858
110 H s       :     0.619944  s :     0.619944
      pz      :     0.105100  p :     0.328926
      px      :     0.088473
      py      :     0.135353
      dz2     :     0.011985  d :     0.083690
      dxz     :     0.004210
      dyz     :     0.024644
      dx2y2   :     0.019051
      dxy     :     0.023800
111 H s       :     0.631705  s :     0.631705
      pz      :     0.117237  p :     0.429189
      px      :     0.208705
      py      :     0.103247
      dz2     :     0.009112  d :     0.104060
      dxz     :     0.025138
      dyz     :     0.011840
      dx2y2   :     0.032872
      dxy     :     0.025099
112 O s       :     3.208618  s :     3.208618
      pz      :     1.447582  p :     4.458237
      px      :     1.407972
      py      :     1.602683
      dz2     :     0.024464  d :     0.086269
      dxz     :     0.011426
      dyz     :     0.014921
      dx2y2   :     0.028713
      dxy     :     0.006744
      f0      :     0.002636  f :     0.018419
      f+1     :     0.002570
      f-1     :     0.004305
      f+2     :     0.003795
      f-2     :     0.000136
      f+3     :     0.002987
      f-3     :     0.001990
113 H s       :     0.608099  s :     0.608099
      pz      :     0.158702  p :     0.359636
      px      :     0.080645
      py      :     0.120290
      dz2     :     0.032935  d :     0.094986
      dxz     :     0.020893
      dyz     :     0.027441
      dx2y2   :     0.007246
      dxy     :     0.006471
114 H s       :     0.615082  s :     0.615082
      pz      :     0.080512  p :     0.346363
      px      :     0.165938
      py      :     0.099913
      dz2     :     0.010977  d :     0.090666
      dxz     :     0.022950
      dyz     :     0.003181
      dx2y2   :     0.026335
      dxy     :     0.027222
115 O s       :     3.174550  s :     3.174550
      pz      :     1.442160  p :     4.393167
      px      :     1.338839
      py      :     1.612168
      dz2     :     0.022819  d :     0.106680
      dxz     :     0.026098
      dyz     :     0.020539
      dx2y2   :     0.029429
      dxy     :     0.007795
      f0      :     0.004212  f :     0.021965
      f+1     :     0.007336
      f-1     :     0.001301
      f+2     :     0.003180
      f-2     :     0.001200
      f+3     :     0.003356
      f-3     :     0.001379
116 H s       :     0.616854  s :     0.616854
      pz      :     0.107604  p :     0.423131
      px      :     0.198712
      py      :     0.116815
      dz2     :     0.008555  d :     0.103292
      dxz     :     0.033723
      dyz     :     0.001720
      dx2y2   :     0.023116
      dxy     :     0.036178
117 H s       :     0.605162  s :     0.605162
      pz      :     0.166118  p :     0.357173
      px      :     0.084411
      py      :     0.106643
      dz2     :     0.033701  d :     0.096198
      dxz     :     0.022191
      dyz     :     0.027139
      dx2y2   :     0.006238
      dxy     :     0.006928
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 


                      *****************************
                      * 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      6.3035     6.0000    -0.3035     3.7010     3.7010     0.0000
  1 H      0.8403     1.0000     0.1597     0.9727     0.9727     0.0000
  2 H      0.8086     1.0000     0.1914     0.9198     0.9198     0.0000
  3 C      6.2139     6.0000    -0.2139     3.7685     3.7685     0.0000
  4 H      0.8459     1.0000     0.1541     1.0102     1.0102     0.0000
  5 H      0.8309     1.0000     0.1691     0.9961     0.9961     0.0000
  6 C      6.3862     6.0000    -0.3862     3.3989     3.3989    -0.0000
  7 H      0.7531     1.0000     0.2469     0.9250     0.9250    -0.0000
  8 H      0.7816     1.0000     0.2184     0.9331     0.9331     0.0000
  9 C      6.2595     6.0000    -0.2595     3.7695     3.7695     0.0000
 10 H      0.7658     1.0000     0.2342     0.9109     0.9109     0.0000
 11 H      0.8386     1.0000     0.1614     0.9615     0.9615     0.0000
 12 O      8.6384     8.0000    -0.6384     1.9431     1.9431    -0.0000
 13 H      0.6061     1.0000     0.3939     0.8089     0.8089     0.0000
 14 O      8.6146     8.0000    -0.6146     1.8252     1.8252    -0.0000
 15 H      0.7218     1.0000     0.2782     0.9434     0.9434    -0.0000
 16 O      8.4637     8.0000    -0.4637     1.9389     1.9389    -0.0000
 17 H      0.7459     1.0000     0.2541     0.9491     0.9491    -0.0000
 18 H      0.7676     1.0000     0.2324     0.9968     0.9968    -0.0000
 19 O      8.5453     8.0000    -0.5453     1.9510     1.9510     0.0000
 20 H      0.7405     1.0000     0.2595     0.9556     0.9556    -0.0000
 21 H      0.6915     1.0000     0.3085     0.9522     0.9522     0.0000
 22 O      8.5891     8.0000    -0.5891     2.1352     2.1352    -0.0000
 23 H      0.7105     1.0000     0.2895     0.9217     0.9217     0.0000
 24 H      0.7413     1.0000     0.2587     0.9886     0.9886     0.0000
 25 O      8.5291     8.0000    -0.5291     1.9854     1.9854    -0.0000
 26 H      0.7143     1.0000     0.2857     0.9636     0.9636    -0.0000
 27 H      0.7716     1.0000     0.2284     1.0097     1.0097    -0.0000
 28 O      8.5468     8.0000    -0.5468     1.9334     1.9334     0.0000
 29 H      0.7047     1.0000     0.2953     0.9554     0.9554     0.0000
 30 H      0.7672     1.0000     0.2328     1.0008     1.0008     0.0000
 31 O      8.6333     8.0000    -0.6333     1.8608     1.8608    -0.0000
 32 H      0.6735     1.0000     0.3265     0.9650     0.9650     0.0000
 33 H      0.7149     1.0000     0.2851     0.9994     0.9994    -0.0000
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555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0259 B(  0-C ,  2-H ) :   0.9865 B(  0-C ,  3-C ) :   0.6730 
B(  0-C , 14-O ) :   0.8007 B(  3-C ,  4-H ) :   1.0448 B(  3-C ,  5-H ) :   1.0252 
B(  3-C ,  6-C ) :   0.7692 B(  6-C ,  7-H ) :   1.0153 B(  6-C ,  8-H ) :   0.9948 
B(  6-C ,  9-C ) :   0.6680 B(  9-C , 10-H ) :   1.0056 B(  9-C , 11-H ) :   1.0051 
B(  9-C , 12-O ) :   0.8818 B( 12-O , 13-H ) :   0.9555 B( 12-O , 55-O ) :   0.2447 
B( 13-H , 55-O ) :  -0.1814 B( 14-O , 15-H ) :   0.9652 B( 16-O , 17-H ) :   0.9353 
B( 16-O , 18-H ) :   0.9338 B( 19-O , 20-H ) :   0.9243 B( 19-O , 21-H ) :   0.8698 
B( 22-O , 23-H ) :   0.9682 B( 22-O , 24-H ) :   0.9333 B( 22-O , 46-O ) :   0.1186 
B( 25-O , 26-H ) :   0.8966 B( 25-O , 27-H ) :   0.9379 B( 28-O , 29-H ) :   0.8825 
B( 28-O , 30-H ) :   0.9238 B( 31-O , 32-H ) :   0.8659 B( 31-O , 33-H ) :   0.9854 
B( 34-O , 35-H ) :   0.9535 B( 34-O , 36-H ) :   0.9713 B( 37-O , 38-H ) :   0.9471 
B( 37-O , 39-H ) :   0.9019 B( 40-O , 41-H ) :   0.8976 B( 40-O , 42-H ) :   0.9234 
B( 43-O , 44-H ) :   0.9069 B( 43-O , 45-H ) :   0.9747 B( 46-O , 47-H ) :   0.9360 
B( 46-O , 48-H ) :   0.9252 B( 49-O , 50-H ) :   0.9319 B( 49-O , 51-H ) :   0.9453 
B( 52-O , 53-H ) :   0.9061 B( 52-O , 54-H ) :   0.9569 B( 55-O , 56-H ) :   0.9052 
B( 55-O , 57-H ) :   0.9581 B( 58-O , 59-H ) :   0.8714 B( 58-O , 60-H ) :   0.9773 
B( 61-O , 62-H ) :   0.9082 B( 61-O , 63-H ) :   0.8894 B( 64-O , 65-H ) :   0.9639 
B( 64-O , 66-H ) :   0.8847 B( 67-O , 68-H ) :   0.9354 B( 67-O , 69-H ) :   0.9184 
B( 70-O , 71-H ) :   0.8925 B( 70-O , 72-H ) :   0.8597 B( 73-O , 74-H ) :   0.9865 
B( 73-O , 75-H ) :   0.9018 B( 76-O , 77-H ) :   0.9487 B( 76-O , 78-H ) :   0.8428 
B( 79-O , 80-H ) :   0.9069 B( 79-O , 81-H ) :   0.9801 B( 82-O , 83-H ) :   0.9441 
B( 82-O , 84-H ) :   0.9437 B( 85-O , 86-H ) :   0.8341 B( 85-O , 87-H ) :   0.9029 
B( 88-O , 89-H ) :   0.8604 B( 88-O , 90-H ) :   0.9409 B( 91-O , 92-H ) :   0.9486 
B( 91-O , 93-H ) :   0.8774 B( 94-O , 95-H ) :   0.9904 B( 94-O , 96-H ) :   0.8585 
B( 97-O , 98-H ) :   0.9340 B( 97-O , 99-H ) :   0.9491 B(100-O ,101-H ) :   0.9219 
B(100-O ,102-H ) :   0.8192 B(103-O ,104-H ) :   0.8950 B(103-O ,105-H ) :   0.9604 
B(106-O ,107-H ) :   0.9500 B(106-O ,108-H ) :   0.9663 B(109-O ,110-H ) :   0.9152 
B(109-O ,111-H ) :   0.9159 B(112-O ,113-H ) :   0.9205 B(112-O ,114-H ) :   0.9303 
B(115-O ,116-H ) :   0.9162 B(115-O ,117-H ) :   0.9263 

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

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

Total SCF time: 0 days 0 hours 13 min 30 sec 

Total time                  ....     810.999 sec
Sum of individual times     ....     787.502 sec  ( 97.1%)

Fock matrix formation       ....     701.459 sec  ( 86.5%)
  Split-RI-J                ....      57.030 sec  (  8.1% of F)
  Chain of spheres X        ....     595.743 sec  ( 84.9% of F)
  XC integration            ....      37.645 sec  (  5.4% of F)
    Basis function eval.    ....       6.635 sec  ( 17.6% of XC)
    Density eval.           ....      15.494 sec  ( 41.2% of XC)
    XC-Functional eval.     ....       0.314 sec  (  0.8% of XC)
    XC-Potential eval.      ....       8.739 sec  ( 23.2% of XC)
Diagonalization             ....      13.631 sec  (  1.7%)
Density matrix formation    ....       2.756 sec  (  0.3%)
Population analysis         ....       4.710 sec  (  0.6%)
Initial guess               ....       7.114 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      14.811 sec  (  1.8%)
SOSCF solution              ....      16.804 sec  (  2.1%)
Grid generation             ....      26.216 sec  (  3.2%)

Maximum memory used throughout the entire SCF-calculation: 1318.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -3069.015797413557
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  616
Basis set dimensions             ... 2932
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 ( 27.2 sec)
RI-J gradient            (SHARK) ... done ( 12.9 sec)
COSX-gradient                    ... done (161.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1494 FIXED CARTESIAN COORDINATES
   1   C   :    0.027700274    0.007871063   -0.043719925
   2   H   :   -0.015916574   -0.005531500   -0.003611145
   3   H   :   -0.008718800    0.008336858    0.023707530
   4   C   :    0.053280478    0.002702841   -0.010606268
   5   H   :   -0.016337583   -0.003483092   -0.003948034
   6   H   :   -0.021973057   -0.020541678    0.022892201
   7   C   :   -0.025134981    0.015071364    0.036819564
   8   H   :    0.012019074    0.015024186   -0.027649808
   9   H   :   -0.007518855   -0.001174925    0.002014445
  10   C   :   -0.027454803   -0.028844902    0.005112577
  11   H   :   -0.008978017    0.009246214   -0.011904183
  12   H   :    0.033938332   -0.003964747   -0.005427343
  13   O   :   -0.001541419    0.002520754    0.020443201
  14   H   :   -0.002537371    0.013511391   -0.003435608
  15   O   :    0.011582134    0.021570566    0.015134828
  16   H   :   -0.007148216   -0.035087033   -0.018817486
  17   O   :   -0.022881335    0.035561381   -0.035669616
  18   H   :    0.022321772   -0.036091463    0.043033849
  19   H   :    0.004065133   -0.006020295   -0.007671399
  20   O   :    0.019875094    0.002148852    0.000228539
  21   H   :   -0.009079171    0.011160584   -0.010122989
  22   H   :   -0.015081201   -0.007041078    0.004057907
  23   O   :   -0.001932891   -0.006841780   -0.009145129
  24   H   :   -0.001208241    0.006831986   -0.015984552
  25   H   :   -0.007262107    0.013116194    0.015942571
  26   O   :   -0.045705175   -0.005541023   -0.009300447
  27   H   :    0.009917293    0.003252591    0.015186002
  28   H   :    0.032980701    0.008415001   -0.006625882
  29   O   :    0.008667412   -0.020349169    0.036897009
  30   H   :   -0.011175852    0.006149950   -0.026127525
  31   H   :   -0.000570062    0.010588668   -0.010245054
  32   O   :   -0.035287461    0.017762100    0.024591452
  33   H   :    0.010869351   -0.030834411   -0.012939338
  34   H   :    0.021328442    0.004785778   -0.003263031
  35   O   :   -0.003060481   -0.007738624    0.035294320
  36   H   :    0.013865490   -0.003177180   -0.004079300
  37   H   :   -0.003634063    0.002878144   -0.024872840
  38   O   :    0.003917635    0.004261854    0.002673517
  39   H   :   -0.004919542    0.008235125    0.014813913
  40   H   :   -0.008052660    0.001285943   -0.015359113
  41   O   :   -0.011428484    0.006319508    0.012805812
  42   H   :    0.019338770   -0.000588433   -0.006356826
  43   H   :    0.001608318   -0.004307893   -0.006993620
  44   O   :   -0.006955134   -0.000564066    0.058167496
  45   H   :   -0.013209970    0.002391900   -0.014479491
  46   H   :    0.031566955   -0.016650748   -0.021151870
  47   O   :   -0.002722690   -0.012759061   -0.029687935
  48   H   :    0.005532518   -0.001385398    0.013519128
  49   H   :   -0.000850495    0.007963195    0.012750148
  50   O   :    0.030760017    0.027466932    0.009035857
  51   H   :   -0.014213001   -0.027438939   -0.001237935
  52   H   :   -0.014780131   -0.000284304   -0.005220097
  53   O   :    0.006172387   -0.011750160    0.009132474
  54   H   :    0.001023945    0.002253124   -0.007736700
  55   H   :   -0.005132029    0.001029270   -0.012367133
  56   O   :    0.029961668   -0.004501126    0.016314497
  57   H   :   -0.026544658    0.002872243    0.001250771
  58   H   :   -0.012054967    0.003687090   -0.023286615
  59   O   :   -0.001700179   -0.003450089   -0.031425224
  60   H   :    0.017705408   -0.020767236    0.011196212
  61   H   :   -0.022560253    0.018365403    0.027345002
  62   O   :   -0.007414657    0.023196184    0.012464213
  63   H   :    0.015450279   -0.011027977    0.000903358
  64   H   :    0.005839565   -0.007791501    0.005675180
  65   O   :   -0.016741977   -0.005004207   -0.015656327
  66   H   :    0.018228674   -0.001484236    0.015786813
  67   H   :    0.004355666    0.010864557    0.006710685
  68   O   :   -0.017496688   -0.010432352   -0.004979215
  69   H   :    0.007807231    0.003941831    0.001956319
  70   H   :    0.004597332    0.009230478   -0.001916208
  71   O   :   -0.028156566    0.006739980    0.025711989
  72   H   :    0.010801696    0.008168976   -0.005262127
  73   H   :    0.011825984   -0.023281796   -0.021709909
  74   O   :   -0.000441933    0.001295754    0.013200718
  75   H   :   -0.000042279    0.006970104   -0.007380689
  76   H   :    0.006958980    0.001853497   -0.006383182
  77   O   :   -0.007131753    0.033151377   -0.006730130
  78   H   :    0.001542318   -0.006285427    0.007631479
  79   H   :    0.001867507   -0.038181457    0.005575499
  80   O   :   -0.024282245    0.008315776   -0.010487201
  81   H   :    0.020438091    0.003292281    0.010460031
  82   H   :    0.005283325   -0.013989542   -0.000374954
  83   O   :   -0.004572686   -0.012834853   -0.009700065
  84   H   :   -0.007512801   -0.007418263   -0.007440375
  85   H   :    0.012138535    0.021373715    0.007862416
  86   O   :    0.000653617   -0.019761636    0.006407458
  87   H   :    0.003050122   -0.002628017   -0.006331947
  88   H   :   -0.003421021    0.014790729   -0.005351828
  89   O   :    0.006934173    0.024046424    0.004202937
  90   H   :   -0.001994201   -0.023483026    0.006404948
  91   H   :   -0.014224564   -0.002533124   -0.003770802
  92   O   :   -0.021573518    0.006205231   -0.002884113
  93   H   :    0.009214493   -0.012832222    0.002733091
  94   H   :    0.000439320   -0.000625593   -0.002088896
  95   O   :   -0.018020384    0.004579001   -0.043957067
  96   H   :    0.025011844    0.008498098    0.048418097
  97   H   :    0.002146584   -0.007663261   -0.006351349
  98   O   :   -0.014599074    0.004360855    0.003415415
  99   H   :   -0.001763503   -0.005739856   -0.000188043
 100   H   :    0.002586614   -0.007006310    0.001695839
 101   O   :   -0.013809691   -0.005944553    0.002869946
 102   H   :    0.003875348    0.000944546    0.007009448
 103   H   :    0.006285741    0.018600310   -0.013893131
 104   O   :   -0.007999243   -0.036425153    0.018391959
 105   H   :   -0.021916762    0.007691505    0.015366993
 106   H   :    0.019951338    0.038319913   -0.014887999
 107   O   :    0.036991646    0.038279227    0.011361697
 108   H   :    0.000588930   -0.027028607   -0.008036961
 109   H   :   -0.023099245   -0.007470817   -0.005375044
 110   O   :    0.016491342   -0.048853292   -0.005932059
 111   H   :    0.001036850    0.045631216    0.012980941
 112   H   :   -0.017998276   -0.004172434   -0.004200901
 113   O   :    0.019139473    0.000936640   -0.001758424
 114   H   :    0.011373328    0.001712386   -0.000866639
 115   H   :   -0.021035352    0.009788952   -0.011667407
 116   O   :   -0.015778556    0.002392018   -0.005504625
 117   H   :    0.020631918    0.001941131   -0.003310477
 118   H   :   -0.007486088   -0.001537587   -0.002779891
 119   Q   :    0.150803501    0.273843834   -0.061235459
 120   Q   :   -0.177232701   -0.011676809    0.264106539
 121   Q   :    0.030162654   -0.256115156   -0.196648672
 122   Q   :    0.139711569   -0.192249234    0.086316485
 123   Q   :   -0.086315893    0.190456760    0.159864822
 124   Q   :   -0.061574678    0.001169462   -0.256508158
 125   Q   :   -0.158239764   -0.121129814   -0.188495035
 126   Q   :    0.122569928    0.286492715   -0.011649429
 127   Q   :    0.041532281   -0.152947625    0.198632407
 128   Q   :   -0.025671934   -0.212161336    0.150721518
 129   Q   :    0.067508749   -0.000571342   -0.287965692
 130   Q   :   -0.040795455    0.217536597    0.122122950
 131   Q   :    0.092358524    0.128570822   -0.231708160
 132   Q   :   -0.177617361    0.114610144    0.196019397
 133   Q   :    0.076385707   -0.225635859    0.038777733
 134   Q   :    0.227111493    0.153539988   -0.032773864
 135   Q   :   -0.134072478   -0.081951395    0.217367031
 136   Q   :   -0.087519831   -0.076705947   -0.189834049
 137   Q   :   -0.206099689   -0.080076007   -0.071572796
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 416   Q   :   -0.137765068   -0.253413417   -0.022530027
 417   Q   :    0.024186518    0.146631283   -0.163973357
 418   Q   :    0.114554648    0.091235017    0.181348439
 419   Q   :   -0.196393421   -0.030619823   -0.198649993
 420   Q   :    0.168602863   -0.184672784    0.099409728
 421   Q   :    0.023570718    0.212295813    0.095560267
 422   Q   :   -0.020109823   -0.314279584    0.018959806
 423   Q   :   -0.242618843    0.131355795   -0.079435795
 424   Q   :    0.267962608    0.176761313    0.054654309
 425   Q   :   -0.110917475    0.092387582    0.230230078
 426   Q   :   -0.107304123   -0.010918439   -0.276222104
 427   Q   :    0.204444981   -0.071776110    0.044821893
 428   Q   :    0.120194825    0.223810862    0.139387326
 429   Q   :   -0.230968590   -0.099614107    0.044698175
 430   Q   :    0.118477884   -0.118513623   -0.180112136
 431   Q   :   -0.186948935    0.185305143   -0.051382623
 432   Q   :    0.021017030   -0.240983803   -0.116749979
 433   Q   :    0.168169599    0.060069694    0.173179215
 434   Q   :   -0.153521250    0.159921386    0.194596891
 435   Q   :   -0.096002492    0.050986861   -0.318404879
 436   Q   :    0.255180419   -0.204437738    0.112340522
 437   Q   :    0.256520535    0.016220412    0.006384642
 438   Q   :   -0.142186845   -0.152152562    0.167372017
 439   Q   :   -0.112718020    0.146001075   -0.177966394
 440   Q   :    0.271238812    0.070508451    0.010331516
 441   Q   :   -0.171131434    0.067879424    0.196614388
 442   Q   :   -0.091887248   -0.135265632   -0.201691479
 443   Q   :    0.093359090    0.075877423    0.206602051
 444   Q   :    0.043145076    0.070287025   -0.220933082
 445   Q   :   -0.128354042   -0.169266820    0.023177114
 446   Q   :    0.038224323    0.289668230    0.074274737
 447   Q   :   -0.101885127   -0.084011009   -0.267324841
 448   Q   :    0.060766083   -0.197628392    0.196549647
 449   Q   :    0.036081620    0.166080414    0.238944462
 450   Q   :   -0.229524448   -0.058590409   -0.134636019
 451   Q   :    0.196949996   -0.107209455   -0.098268451
 452   Q   :    0.109831793    0.128607983   -0.207223631
 453   Q   :    0.024105141    0.129961211    0.267749176
 454   Q   :   -0.139254753   -0.261421217   -0.052449346
 455   Q   :   -0.165967496    0.047383570   -0.177021319
 456   Q   :    0.000498503   -0.219027461    0.187378940
 457   Q   :    0.163180192    0.155118381   -0.005059149
 458   Q   :    0.287579020    0.031773438    0.039264579
 459   Q   :   -0.152429978   -0.164899194    0.092814669
 460   Q   :   -0.129285374    0.132739359   -0.138971648
 461   Q   :   -0.115518367   -0.257567094   -0.000144391
 462   Q   :    0.175678295    0.076764875   -0.175545116
 463   Q   :   -0.063006534    0.177285046    0.184143144
 464   Q   :    0.262944330   -0.100986618   -0.034377320
 465   Q   :   -0.181461059    0.059208214   -0.212313179
 466   Q   :   -0.078544257    0.040006651    0.232078277
 467   Q   :    0.234792908   -0.164010899    0.091704860
 468   Q   :   -0.160402912   -0.077985816   -0.265858448
 469   Q   :   -0.083829136    0.235289736    0.173253920
 470   Q   :    0.093993554   -0.092702998   -0.286056929
 471   Q   :    0.109245572    0.227683342    0.140950017
 472   Q   :   -0.201081178   -0.145517465    0.147795137
 473   Q   :    0.094665061    0.219417173    0.140465833
 474   Q   :    0.128422278   -0.213134384   -0.068157830
 475   Q   :   -0.219883920   -0.000182731   -0.068715487
 476   Q   :   -0.220792459    0.084733679   -0.141219592
 477   Q   :    0.206779348   -0.206604944   -0.089022994
 478   Q   :    0.010159756    0.111089065    0.224378197
 479   Q   :    0.256821252    0.152260565   -0.019187405
 480   Q   :   -0.199701006    0.010902859   -0.209563857
 481   Q   :   -0.052323812   -0.164640551    0.226546797
 482   Q   :    0.190264386   -0.188927095    0.165171766
 483   Q   :    0.071027822    0.066341928   -0.265457749
 484   Q   :   -0.257739990    0.136332418    0.099708375
 485   Q   :    0.027823834    0.241264480   -0.189874280
 486   Q   :   -0.093691893   -0.240388129   -0.080269393
 487   Q   :    0.063939084    0.012294752    0.274027155
 488   Q   :    0.116152176   -0.220763193   -0.164880142
 489   Q   :   -0.012938653    0.279516580   -0.079048694
 490   Q   :   -0.104149740   -0.062364590    0.238882745
 491   Q   :    0.151476337    0.100325327    0.210960226
 492   Q   :   -0.225546588   -0.149251814   -0.008836853
 493   Q   :    0.073695998    0.048018219   -0.205238276
 494   Q   :    0.028196830    0.173314988   -0.214289102
 495   Q   :    0.134877543   -0.293086625   -0.001599226
 496   Q   :   -0.159619861    0.108537188    0.217000441
 497   Q   :    0.071316183   -0.130833862    0.258039484
 498   Q   :   -0.202965958   -0.086880605   -0.201409393
 499   Q   :    0.130412309    0.214163169   -0.059659380
 500   Q   :    0.242523892   -0.096629019    0.090522593
 501   Q   :   -0.242725754    0.033932711    0.157170368
 502   Q   :   -0.010199651    0.076557230   -0.249669930
 503   Q   :    0.268508312    0.066516351   -0.139654765
 504   Q   :   -0.259243051    0.106155677   -0.076975112
 505   Q   :   -0.006596259   -0.179295471    0.225194056
 506   Q   :   -0.218921974    0.163713135   -0.020999118
 507   Q   :    0.219419846    0.061264246   -0.177487695
 508   Q   :    0.001269570   -0.221489062    0.202382756
 509   Q   :   -0.216391561    0.176066632   -0.093602808
 510   Q   :    0.114001162   -0.000935529    0.233795180
 511   Q   :    0.105067018   -0.169254576   -0.141451117
 512   Q   :   -0.283696006    0.053449944    0.052643392
 513   Q   :    0.191401736   -0.086748679    0.151219473
 514   Q   :    0.093557483    0.043350965   -0.215015830
 515   Q   :   -0.187324740   -0.073929554   -0.170741256
 516   Q   :    0.275500095    0.066047921   -0.078965293
 517   Q   :   -0.085244516    0.019291144    0.244841435
 518   Q   :   -0.109001161   -0.066573475    0.253462273
 519   Q   :   -0.111300506   -0.096088827   -0.246749902
 520   Q   :    0.213250292    0.160753089   -0.005108201
 521   Q   :   -0.091902085   -0.257319077   -0.018389727
 522   Q   :   -0.129718809    0.239604019   -0.072960321
 523   Q   :    0.215445304    0.023155795    0.073989192
 524   Q   :    0.175649072    0.165152210   -0.100723888
 525   Q   :   -0.267372471    0.039957986    0.027132590
 526   Q   :    0.097554453   -0.212748466    0.078735357
 527   Q   :   -0.213728737   -0.139427026   -0.113117733
 528   Q   :    0.274271639   -0.132623468    0.058731593
 529   Q   :   -0.047240516    0.273372292    0.054511123
 530   Q   :    0.297637307    0.040560081    0.037002666
 531   Q   :   -0.200201571   -0.155591739    0.195531679
 532   Q   :   -0.095895056    0.126605421   -0.231060640
 533   Q   :   -0.084410495    0.231237802   -0.186019594
 534   Q   :    0.108697184   -0.246865389   -0.075877387
 535   Q   :   -0.028184340    0.023779890    0.265133886
 536   Q   :   -0.292274243   -0.054602698   -0.055125139
 537   Q   :    0.150573098    0.247511373   -0.116371312
 538   Q   :    0.143086711   -0.182567435    0.177459579
 539   Q   :    0.057861329    0.023695178    0.268002888
 540   Q   :    0.137802038   -0.158791328   -0.169441311
 541   Q   :   -0.195532565    0.135453636   -0.086640903
 542   Q   :   -0.255138957    0.087083829   -0.073899158
 543   Q   :    0.078172893   -0.043146262    0.305574581
 544   Q   :    0.182230849   -0.040007690   -0.219621331
 545   Q   :    0.039481313   -0.124693657    0.214042897
 546   Q   :    0.015161367   -0.074661639   -0.235039401
 547   Q   :   -0.035687353    0.208477323    0.028727904
 548   Q   :   -0.013579686   -0.084521257   -0.281188420
 549   Q   :    0.194831201    0.185905183    0.096769744
 550   Q   :   -0.190532850   -0.092756163    0.179330073
 551   Q   :   -0.228639888   -0.070502949   -0.189623956
 552   Q   :    0.271712225   -0.043045112   -0.060209275
 553   Q   :   -0.047376416    0.125170766    0.248234900
 554   Q   :    0.021485312    0.268833044    0.060442391
 555   Q   :    0.172568038   -0.127923663   -0.188213768
 556   Q   :   -0.182843775   -0.137161564    0.126929535
 557   Q   :   -0.073471458   -0.004105342    0.248312834
 558   Q   :    0.052049018   -0.220893054   -0.146330296
 559   Q   :    0.020482791    0.221491072   -0.094003788
 560   Q   :    0.006947714    0.163384136   -0.204015071
 561   Q   :    0.001608524    0.031480173    0.244991559
 562   Q   :   -0.007114607   -0.194185100   -0.046235611
 563   Q   :    0.009100562    0.283623717   -0.079473118
 564   Q   :   -0.240058350   -0.140189844    0.036775000
 565   Q   :    0.231523342   -0.141355616    0.040534288
 566   Q   :   -0.149913756    0.210058711    0.182875447
 567   Q   :   -0.159723559   -0.118969095   -0.200367236
 568   Q   :    0.313491026   -0.085134103    0.022017492
 569   Q   :   -0.209460338   -0.203972115    0.027908687
 570   Q   :   -0.048140912    0.253099961   -0.130993346
 571   Q   :    0.250269103   -0.048699966    0.109244823
 572   Q   :    0.009532728    0.171145208    0.218234528
 573   Q   :   -0.189204773   -0.005468576   -0.193473908
 574   Q   :    0.189118013   -0.163015231   -0.028109099
 575   Q   :   -0.165705680    0.195368914    0.004486418
 576   Q   :    0.000960269   -0.219996687    0.151632603
 577   Q   :    0.174010698    0.018336783   -0.150633307
 578   Q   :    0.102564263   -0.241887168    0.107007443
 579   Q   :   -0.026063763    0.073327422   -0.282105120
 580   Q   :   -0.078258312    0.159266585    0.170831223
 581   Q   :    0.254871560   -0.130680138    0.122970509
 582   Q   :    0.021452693    0.044710913   -0.318641986
 583   Q   :   -0.268953682    0.077504453    0.189547764
 584   Q   :   -0.233852572    0.197915461   -0.041738626
 585   Q   :   -0.015024477   -0.264538914   -0.088184268
 586   Q   :    0.248815716    0.072831621    0.135904549
 587   Q   :   -0.102963530   -0.220067385    0.053555571
 588   Q   :    0.235627955    0.096083369    0.091879069
 589   Q   :   -0.125650748    0.130205307   -0.135945803
 590   Q   :   -0.022538558   -0.067205353    0.246705409
 591   Q   :   -0.210787424   -0.063834752   -0.211109503
 592   Q   :    0.226329991    0.129634029   -0.041406142
 593   Q   :   -0.205664741   -0.097621081    0.103870288
 594   Q   :    0.170061445    0.219916215    0.133810531
 595   Q   :    0.033081918   -0.115113829   -0.234404383
 596   Q   :    0.042135334    0.105751535    0.282457959
 597   Q   :   -0.271620151   -0.154439005   -0.055396170
 598   Q   :    0.231608362    0.049074965   -0.235598584
 599   Q   :   -0.003429586   -0.179555546   -0.189437379
 600   Q   :    0.213377054    0.128816144    0.141740962
 601   Q   :   -0.207735116    0.046990876    0.049799886
 602   Q   :    0.132923655   -0.254933185   -0.089335865
 603   Q   :    0.186620111    0.251807894    0.074878917
 604   Q   :   -0.325784432    0.006094627    0.010888275
 605   Q   :   -0.069623638    0.018148356   -0.271069682
 606   Q   :   -0.100033849   -0.160992562    0.175148985
 607   Q   :    0.164989069    0.147296174    0.084012363
 608   Q   :    0.127721309    0.056192363   -0.236251978
 609   Q   :    0.057676138    0.126657821    0.253569010
 610   Q   :   -0.192987440   -0.191563919   -0.010002662
 611   Q   :   -0.012305243    0.258522961    0.133708073
 612   Q   :   -0.110512989   -0.057090267   -0.211849907
 613   Q   :    0.131901846   -0.198223661    0.090954621
 614   Q   :   -0.069463389    0.267696723   -0.019694167
 615   Q   :   -0.091635931   -0.200987484    0.145651780
 616   Q   :    0.154697201   -0.057266202   -0.131878800

Difference to translation invariance:
           :    0.0001790026   -0.0008408069   -0.0000160662

Difference to rotation invariance:
           :    0.0224248222    0.0115041763   -0.0225012676

Norm of the cartesian gradient     ...    6.1940633983
RMS gradient                       ...    0.1440869548
MAX gradient                       ...    0.3547795287

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

Total SCF gradient time            ...      249.801 sec

One electron gradient       ....      27.235 sec  ( 10.9%)
RI-J Coulomb gradient       ....      12.921 sec  (  5.2%)
COSX gradient               ....     161.629 sec  ( 64.7%)
XC gradient                 ....      17.710 sec  (  7.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 968.9 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                                         ... final082.orca.gbw
Electron density                                ... final082.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.311200, 19.800231 21.522648)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.11905      -0.16326       2.67203
Nuclear contribution   :     -1.58937      -6.89686     -16.62978
                        -----------------------------------------
Total Dipole Moment    :     -1.47031      -7.06012     -13.95775
                        -----------------------------------------
Magnitude (a.u.)       :     15.71070
Magnitude (Debye)      :     39.93342



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001732     0.001081     0.001029 
Rotational constants in MHz :    51.918690    32.396239    30.844286 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -8.994632     7.290008   -10.619717 
x,y,z [Debye]:   -22.862536    18.529729   -26.993176 

 

Timings for individual modules:

Sum of individual times         ...     1083.722 sec (=  18.062 min)
GTO integral calculation        ...       14.374 sec (=   0.240 min)   1.3 %
SCF iterations                  ...      815.279 sec (=  13.588 min)  75.2 %
SCF Gradient evaluation         ...      254.069 sec (=   4.234 min)  23.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 18 minutes 12 seconds 382 msec
