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

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                               ,,#################################,,                 
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                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

The basis set includes element-specific modifications.

Your calculation utilizes the basis: aug-cc-pVTZ 
    H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
         He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
      Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
      Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
      Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
     Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

Your calculation utilizes the basis: cc-pVTZ 
       H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
            He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
            Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002)
         Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
         Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
             Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007)
        Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================

WARNING: The globally-selected AuxJ basis set is optimized for use with ECPs
         Make sure a suitable alternative is explicitly given all heavy elements (Z>36)

INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = final030.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  10.21  9.95  12.04  #1
| 28>   H  9.53  9.21  11.51  #2
| 29>   H  9.74  10.96  12.04  #3
| 30>   C  11.61  10.22  11.42  #4
| 31>   H  11.94  11.14  11.89  #5
| 32>   H  12.4  9.52  11.56  #6
| 33>   C  11.5  10.44  9.88  #7
| 34>   H  10.89  9.61  9.48  #8
| 35>   H  12.45  10.44  9.4  #9
| 36>   C  10.84  11.75  9.36  #10
| 37>   H  10.15  12.07  10.09  #11
| 38>   H  10.38  11.67  8.37  #12
| 39>   O  11.86  12.78  9.27  #13
| 40>   H  12.05  13.2  8.41  #14
| 41>   O  10.24  9.61  13.49  #15
| 42>   H  10.58  8.77  13.6  #16
| 43>   O  14.09  12.54  11  #17
| 44>   H  13.25  12.64  10.46  #18
| 45>   H  14.22  11.59  11.23  #19
| 46>   O  12.27  7.61  14.2  #20
| 47>   H  11.94  7.17  14.96  #21
| 48>   H  12.53  8.45  14.56  #22
| 49>   O  9.96  7.81  6.9  #23
| 50>   H  10.22  7.19  6.25  #24
| 51>   H  10.09  7.43  7.79  #25
| 52>   O  10.84  10.42  6.28  #26
| 53>   H  10.81  9.55  6.68  #27
| 54>   H  11.75  10.7  6.11  #28
| 55>   O  7.12  11.32  12.2  #29
| 56>   H  7.72  12.08  12.14  #30
| 57>   H  7.05  11.02  11.28  #31
| 58>   O  10.99  5.93  4.79  #32
| 59>   H  10.73  6.56  4.09  #33
| 60>   H  10.95  5.05  4.35  #34
| 61>   O  8.68  12.55  5.89  #35
| 62>   H  8.16  11.76  5.81  #36
| 63>   H  9.6  12.39  5.55  #37
| 64>   O  8.33  6.61  14.14  #38
| 65>   H  8.15  7.57  14.18  #39
| 66>   H  7.61  6.25  14.72  #40
| 67>   O  7.02  9  14.32  #41
| 68>   H  7.26  9.73  13.72  #42
| 69>   H  6.23  8.76  13.79  #43
| 70>   O  16.35  10.68  8.99  #44
| 71>   H  16.68  11.48  9.47  #45
| 72>   H  15.52  10.41  9.42  #46
| 73>   O  10.23  15.1  10.13  #47
| 74>   H  11.02  14.67  9.83  #48
| 75>   H  9.63  14.8  9.41  #49
| 76>   O  10.97  6.61  9.18  #50
| 77>   H  11.3  5.84  8.69  #51
| 78>   H  10.19  6.3  9.68  #52
| 79>   O  8.03  14.09  11.76  #53
| 80>   H  7.23  13.99  11.18  #54
| 81>   H  8.7  14.55  11.31  #55
| 82>   O  12.51  5.71  11.76  #56
| 83>   H  12.05  6.24  11.09  #57
| 84>   H  12.21  6.01  12.65  #58
| 85>   O  7.54  9.27  6.73  #59
| 86>   H  8.41  8.86  6.79  #60
| 87>   H  7.22  8.96  5.89  #61
| 88>   O  10.48  4.75  14.84  #62
| 89>   H  9.82  5.06  14.22  #63
| 90>   H  10.52  5.43  15.53  #64
| 91>   O  12.02  14.49  7.21  #65
| 92>   H  11.24  15.05  7.34  #66
| 93>   H  12.74  14.85  7.78  #67
| 94>   O  4.23  11.05  11.45  #68
| 95>   H  4.13  10.1  11.67  #69
| 96>   H  5.17  11.24  11.78  #70
| 97>   O  11.75  6.68  16.79  #71
| 98>   H  12.26  6.7  17.54  #72
| 99>   H  11.13  7.37  16.96  #73
|100>   O  14.81  9.62  11.14  #74
|101>   H  14.5  8.76  10.89  #75
|102>   H  15.52  9.51  11.79  #76
|103>   O  13.25  11.51  5.4  #77
|104>   H  13.75  11.83  6.14  #78
|105>   H  13.87  11.21  4.72  #79
|106>   O  14.91  12.76  7.47  #80
|107>   H  14.79  13.48  8.11  #81
|108>   H  15.5  12.08  7.82  #82
|109>   O  11.51  12.46  15.05  #83
|110>   H  11.06  13.2  14.64  #84
|111>   H  10.75  11.91  15.19  #85
|112>   O  8.69  4.41  6.77  #86
|113>   H  8.1  4.96  7.3  #87
|114>   H  9.57  4.78  6.89  #88
|115>   O  15.24  7.25  13.92  #89
|116>   H  15.03  6.64  13.19  #90
|117>   H  14.45  7.52  14.45  #91
|118>   O  16  14.55  12.02  #92
|119>   H  16.78  14.45  12.55  #93
|120>   H  15.74  13.73  11.71  #94
|121>   O  9.31  10.76  15.71  #95
|122>   H  9.4  10.17  14.95  #96
|123>   H  8.37  10.79  15.85  #97
|124>   O  13.15  10.08  15.5  #98
|125>   H  12.7  10.88  15.81  #99
|126>   H  13.99  10.1  15.97  #100
|127>   O  7.22  10.91  9.59  #101
|128>   H  7.08  11.72  9.1  #102
|129>   H  6.99  10.27  8.88  #103
|130>   O  9.42  9.7  3.67  #104
|131>   H  9.67  10.08  4.53  #105
|132>   H  10.09  10.06  3.05  #106
|133>   O  14.52  15.08  8.98  #107
|134>   H  14.71  14.41  9.61  #108
|135>   H  15.42  15.38  8.74  #109
|136>   Q  0.6645  4.89$  13.85$  11.72$
|137>   Q  0.6645  5.04$  13.2$  10.25$
|138>   Q  -1.3290  5.21$  13.77$  10.93$
|139>   Q  0.6645  12.34$  11.3$  18.21$
|140>   Q  0.6645  11.05$  10.61$  17.76$
|141>   Q  -1.3290  11.51$  11.25$  18.06$
|142>   Q  0.6645  11.24$  15.25$  16.02$
|143>   Q  0.6645  11.5$  16.36$  14.98$
|144>   Q  -1.3290  11.12$  15.67$  15.27$
|145>   Q  0.6645  6.43$  6.65$  8.86$
|146>   Q  0.6645  7.24$  7.4$  7.8$
|147>   Q  -1.3290  6.92$  6.74$  8.18$
|148>   Q  0.6645  15.32$  14.06$  16.04$
|149>   Q  0.6645  16.49$  14.47$  16.96$
|150>   Q  -1.3290  15.74$  14.08$  16.75$
|151>   Q  0.6645  14.97$  8.78$  17.43$
|152>   Q  0.6645  15.92$  9.92$  16.86$
|153>   Q  -1.3290  15.41$  9.24$  16.82$
|154>   Q  0.6645  5.55$  9.85$  19.87$
|155>   Q  0.6645  6.23$  9.91$  21.21$
|156>   Q  -1.3290  6.07$  10.18$  20.43$
|157>   Q  0.6645  19.08$  13.19$  13.69$
|158>   Q  0.6645  17.78$  12.26$  13.66$
|159>   Q  -1.3290  18.33$  12.9$  13.42$
|160>   Q  0.6645  13.56$  2$  8.87$
|161>   Q  0.6645  12.25$  2.39$  9.5$
|162>   Q  -1.3290  12.83$  2.43$  8.9$
|163>   Q  0.6645  0.32$  8.09$  9.63$
|164>   Q  0.6645  1.51$  7.19$  9.82$
|165>   Q  -1.3290  0.99$  7.68$  9.35$
|166>   Q  0.6645  9.25$  17.79$  12.74$
|167>   Q  0.6645  9.77$  17.28$  14.13$
|168>   Q  -1.3290  9.74$  17.8$  13.45$
|169>   Q  0.6645  5.47$  17.58$  7.65$
|170>   Q  0.6645  5.29$  17.52$  9.27$
|171>   Q  -1.3290  5.25$  17.85$  8.46$
|172>   Q  0.6645  5.07$  7.93$  11.84$
|173>   Q  0.6645  4.1$  8.38$  13.08$
|174>   Q  -1.3290  4.76$  8.43$  12.5$
|175>   Q  0.6645  6.62$  13.17$  15.73$
|176>   Q  0.6645  6.66$  14.49$  14.95$
|177>   Q  -1.3290  6.32$  13.88$  15.4$
|178>   Q  0.6645  5.31$  15.51$  16.08$
|179>   Q  0.6645  4.39$  16.47$  16.67$
|180>   Q  -1.3290  5.13$  16.19$  16.52$
|181>   Q  0.6645  15.12$  14.26$  1.42$
|182>   Q  0.6645  16.23$  14.21$  0.44$
|183>   Q  -1.3290  15.53$  13.94$  0.77$
|184>   Q  0.6645  11.59$  1.68$  6.9$
|185>   Q  0.6645  10.14$  1.25$  6.78$
|186>   Q  -1.3290  10.96$  1.28$  6.55$
|187>   Q  0.6645  19.07$  8.74$  4.64$
|188>   Q  0.6645  18.31$  9.36$  5.73$
|189>   Q  -1.3290  18.41$  9.15$  4.95$
|190>   Q  0.6645  10.71$  15.87$  3.94$
|191>   Q  0.6645  10.14$  16.45$  5.17$
|192>   Q  -1.3290  10.36$  15.84$  4.69$
|193>   Q  0.6645  3.68$  16.94$  6.28$
|194>   Q  0.6645  4.46$  16.05$  5.34$
|195>   Q  -1.3290  4.35$  16.68$  5.9$
|196>   Q  0.6645  7.8$  3.26$  4.97$
|197>   Q  0.6645  7.71$  3.26$  3.39$
|198>   Q  -1.3290  7.56$  2.99$  4.19$
|199>   Q  0.6645  8.8$  14.04$  7.14$
|200>   Q  0.6645  8.59$  15.47$  7.44$
|201>   Q  -1.3290  8.79$  14.65$  7.65$
|202>   Q  0.6645  18.94$  10.16$  16.45$
|203>   Q  0.6645  18.78$  11.66$  16.02$
|204>   Q  -1.3290  19.1$  10.99$  16.44$
|205>   Q  0.6645  16.81$  7.49$  6.07$
|206>   Q  0.6645  18.25$  6.91$  6.52$
|207>   Q  -1.3290  17.41$  6.91$  6.3$
|208>   Q  0.6645  4.22$  1.87$  11.36$
|209>   Q  0.6645  5.36$  1.28$  12.18$
|210>   Q  -1.3290  5.01$  1.6$  11.46$
|211>   Q  0.6645  6.05$  5.8$  2.94$
|212>   Q  0.6645  7.63$  5.76$  3.21$
|213>   Q  -1.3290  6.86$  5.5$  2.92$
|214>   Q  0.6645  4.42$  2.52$  16.32$
|215>   Q  0.6645  5.21$  3.6$  15.61$
|216>   Q  -1.3290  4.55$  3.07$  15.66$
|217>   Q  0.6645  3.59$  12.06$  17.64$
|218>   Q  0.6645  3.55$  10.54$  17.3$
|219>   Q  -1.3290  3.9$  11.32$  17.35$
|220>   Q  0.6645  9.05$  17.45$  18.02$
|221>   Q  0.6645  10.1$  18.45$  18.29$
|222>   Q  -1.3290  9.36$  18.21$  18.02$
|223>   Q  0.6645  9.53$  19.5$  15.99$
|224>   Q  0.6645  9.8$  19.55$  14.41$
|225>   Q  -1.3290  9.77$  19.83$  15.23$
|226>   Q  0.6645  2.97$  10.15$  14.64$
|227>   Q  0.6645  2.42$  8.65$  14.58$
|228>   Q  -1.3290  2.9$  9.3$  14.84$
|229>   Q  0.6645  19.1$  10.29$  7.68$
|230>   Q  0.6645  17.68$  9.83$  8.03$
|231>   Q  -1.3290  18.4$  9.79$  7.6$
|232>   Q  0.6645  16.65$  18.88$  10.27$
|233>   Q  0.6645  18.13$  18.65$  10.49$
|234>   Q  -1.3290  17.41$  18.68$  10.05$
|235>   Q  0.6645  3.56$  10.13$  8.51$
|236>   Q  0.6645  3.89$  11.22$  9.54$
|237>   Q  -1.3290  3.49$  10.89$  8.88$
|238>   Q  0.6645  16.43$  7.09$  9.67$
|239>   Q  0.6645  17.65$  6.43$  9.25$
|240>   Q  -1.3290  17.23$  7.04$  9.62$
|241>   Q  0.6645  18.79$  15.07$  9.01$
|242>   Q  0.6645  19.16$  15.25$  10.47$
|243>   Q  -1.3290  19.1$  14.83$  9.77$
|244>   Q  0.6645  12.68$  20.62$  13.16$
|245>   Q  0.6645  12.97$  19.45$  14.13$
|246>   Q  -1.3290  12.84$  20.23$  13.9$
|247>   Q  0.6645  2.63$  3.93$  13.3$
|248>   Q  0.6645  2.66$  3.31$  14.74$
|249>   Q  -1.3290  2.41$  3.39$  13.93$
|250>   Q  0.6645  7.69$  17.23$  10.65$
|251>   Q  0.6645  9.15$  16.88$  10.35$
|252>   Q  -1.3290  8.53$  17.28$  10.75$
|253>   Q  0.6645  9.9$  0.47$  12.91$
|254>   Q  0.6645  10.09$  -0.43$  14.1$
|255>   Q  -1.3290  10.15$  0.28$  13.69$
|256>   Q  0.6645  8.53$  21.4$  5.01$
|257>   Q  0.6645  7.78$  20.24$  5.69$
|258>   Q  -1.3290  8.44$  20.73$  5.53$
|259>   Q  0.6645  5.7$  7.12$  20.13$
|260>   Q  0.6645  6.45$  6.19$  21.13$
|261>   Q  -1.3290  6$  6.38$  20.43$
|262>   Q  0.6645  17.61$  8.95$  12.49$
|263>   Q  0.6645  16.64$  8.34$  13.58$
|264>   Q  -1.3290  16.97$  8.94$  13.04$
|265>   Q  0.6645  13.51$  18.08$  8.35$
|266>   Q  0.6645  13.5$  16.88$  9.41$
|267>   Q  -1.3290  13.21$  17.62$  9.03$
|268>   Q  0.6645  15.99$  20.65$  4.87$
|269>   Q  0.6645  16.12$  19.35$  3.92$
|270>   Q  -1.3290  16.09$  19.82$  4.69$
|271>   Q  0.6645  4.08$  11.99$  4.84$
|272>   Q  0.6645  4.3$  11.92$  3.26$
|273>   Q  -1.3290  4.12$  11.6$  4.07$
|274>   Q  0.6645  6.33$  19.45$  6.8$
|275>   Q  0.6645  5.65$  18.55$  5.75$
|276>   Q  -1.3290  6.29$  18.96$  6.09$
|277>   Q  0.6645  16.37$  5.33$  16.31$
|278>   Q  0.6645  15.64$  6.31$  15.56$
|279>   Q  -1.3290  15.85$  5.94$  16.27$
|280>   Q  0.6645  3.61$  13.3$  13.69$
|281>   Q  0.6645  4.9$  13.89$  14.03$
|282>   Q  -1.3290  4.19$  13.87$  13.62$
|283>   Q  0.6645  11.74$  3.52$  19.07$
|284>   Q  0.6645  11.86$  3.55$  20.57$
|285>   Q  -1.3290  11.71$  3.9$  19.82$
|286>   Q  0.6645  14.91$  6.32$  22.67$
|287>   Q  0.6645  14.35$  6.22$  21.26$
|288>   Q  -1.3290  14.69$  5.92$  21.96$
|289>   Q  0.6645  17.39$  18.64$  6.3$
|290>   Q  0.6645  17.68$  17.48$  5.43$
|291>   Q  -1.3290  17.84$  17.97$  6.06$
|292>   Q  0.6645  14.31$  17.44$  6.43$
|293>   Q  0.6645  15.24$  18.7$  6.18$
|294>   Q  -1.3290  14.8$  18.13$  6.66$
|295>   Q  0.6645  4.38$  12$  7.06$
|296>   Q  0.6645  3.27$  13.02$  6.56$
|297>   Q  -1.3290  4.05$  12.6$  6.55$
|298>   Q  0.6645  21.53$  10.7$  9.59$
|299>   Q  0.6645  20.52$  10.05$  10.54$
|300>   Q  -1.3290  21.3$  10.19$  10.21$
|301>   Q  0.6645  4.59$  7.53$  9.69$
|302>   Q  0.6645  4.37$  6.43$  10.78$
|303>   Q  -1.3290  4.81$  6.91$  10.23$
|304>   Q  0.6645  6.81$  13.52$  5.39$
|305>   Q  0.6645  5.52$  13.86$  4.58$
|306>   Q  -1.3290  6.35$  13.64$  4.69$
|307>   Q  0.6645  12.68$  19.66$  4.51$
|308>   Q  0.6645  11.44$  18.83$  4.19$
|309>   Q  -1.3290  12.25$  18.97$  4.39$
|310>   Q  0.6645  5.9$  15.27$  18.1$
|311>   Q  0.6645  6.41$  14.18$  19.04$
|312>   Q  -1.3290  6.24$  14.95$  18.8$
|313>   Q  0.6645  12.73$  0.97$  11.52$
|314>   Q  0.6645  12.78$  -0.58$  11.05$
|315>   Q  -1.3290  13.06$  0.17$  11.45$
|316>   Q  0.6645  3.13$  14.45$  4.6$
|317>   Q  0.6645  3.77$  15.26$  3.47$
|318>   Q  -1.3290  3.78$  14.83$  4.18$
|319>   Q  0.6645  12.62$  9.03$  22.11$
|320>   Q  0.6645  11.76$  7.87$  22.52$
|321>   Q  -1.3290  12.11$  8.42$  21.96$
|322>   Q  0.6645  18.19$  10.17$  10.87$
|323>   Q  0.6645  18.23$  8.83$  10.25$
|324>   Q  -1.3290  18.47$  9.43$  10.79$
|325>   Q  0.6645  8.61$  15.74$  3.94$
|326>   Q  0.6645  7.17$  15.2$  3.83$
|327>   Q  -1.3290  7.8$  15.75$  3.66$
|328>   Q  0.6645  15.36$  16.18$  12.97$
|329>   Q  0.6645  13.9$  16.83$  13.04$
|330>   Q  -1.3290  14.72$  16.69$  13.28$
|331>   Q  0.6645  16.6$  5.17$  12.48$
|332>   Q  0.6645  17.15$  6.31$  11.58$
|333>   Q  -1.3290  17.2$  5.7$  12.19$
|334>   Q  0.6645  10.14$  12.56$  21.09$
|335>   Q  0.6645  10.76$  12.11$  19.74$
|336>   Q  -1.3290  10.31$  12.02$  20.46$
|337>   Q  0.6645  4.46$  4.1$  7.74$
|338>   Q  0.6645  4.69$  4.5$  9.17$
|339>   Q  -1.3290  4.59$  3.95$  8.56$
|340>   Q  0.6645  15.64$  16.34$  4.8$
|341>   Q  0.6645  16.63$  15.19$  5.02$
|342>   Q  -1.3290  16.36$  15.92$  4.7$
|343>   Q  0.6645  4.45$  8.7$  16$
|344>   Q  0.6645  6.07$  8.94$  16.06$
|345>   Q  -1.3290  5.27$  8.63$  16.3$
|346>   Q  0.6645  20.3$  7.32$  12.87$
|347>   Q  0.6645  20.58$  8.46$  11.94$
|348>   Q  -1.3290  20.77$  7.74$  12.33$
|349>   Q  0.6645  8.98$  8.21$  -0.22$
|350>   Q  0.6645  8.57$  6.92$  0.62$
|351>   Q  -1.3290  8.78$  7.76$  0.46$
|352>   Q  0.6645  17.96$  10.34$  3.53$
|353>   Q  0.6645  17.26$  10.78$  2.02$
|354>   Q  -1.3290  17.87$  10.68$  2.68$
|355>   Q  0.6645  14.45$  6.89$  18.8$
|356>   Q  0.6645  15.71$  6.71$  17.9$
|357>   Q  -1.3290  15.27$  7.01$  18.56$
|358>   Q  0.6645  1.72$  11.9$  8.38$
|359>   Q  0.6645  0.54$  12.76$  8.79$
|360>   Q  -1.3290  1.02$  12.35$  8.24$
|361>   Q  0.6645  13.8$  11.14$  20.01$
|362>   Q  0.6645  12.88$  9.97$  19.95$
|363>   Q  -1.3290  13.55$  10.39$  19.75$
|364>   Q  0.6645  12.13$  2.55$  4.02$
|365>   Q  0.6645  10.87$  2.68$  4.71$
|366>   Q  -1.3290  11.48$  2.98$  4.27$
|367>   Q  0.6645  14.11$  13.15$  21.64$
|368>   Q  0.6645  12.88$  13.01$  20.81$
|369>   Q  -1.3290  13.55$  12.72$  21.23$
|370>   Q  0.6645  2.12$  9.19$  10.66$
|371>   Q  0.6645  0.86$  9.37$  11.33$
|372>   Q  -1.3290  1.61$  9.07$  11.28$
|373>   Q  0.6645  4.76$  17.22$  13.7$
|374>   Q  0.6645  3.96$  15.89$  13.5$
|375>   Q  -1.3290  4.19$  16.69$  13.32$
|376>   Q  0.6645  16.08$  12.92$  5.78$
|377>   Q  0.6645  16.95$  13.41$  4.55$
|378>   Q  -1.3290  16.7$  13.34$  5.35$
|379>   Q  0.6645  14.44$  5.8$  7.5$
|380>   Q  0.6645  13.33$  6.67$  6.59$
|381>   Q  -1.3290  13.69$  6.27$  7.28$
|382>   Q  0.6645  7.97$  15.14$  13.25$
|383>   Q  0.6645  8.87$  15.14$  14.56$
|384>   Q  -1.3290  8.16$  15.27$  14.06$
|385>   Q  0.6645  8.75$  13.15$  0.92$
|386>   Q  0.6645  9.04$  14.29$  -0.15$
|387>   Q  -1.3290  9.24$  13.63$  0.38$
|388>   Q  0.6645  18.13$  12.98$  10.18$
|389>   Q  0.6645  17.79$  12.64$  11.54$
|390>   Q  -1.3290  17.76$  12.51$  10.75$
|391>   Q  0.6645  18.24$  12.9$  2.76$
|392>   Q  0.6645  17.9$  14.18$  2.1$
|393>   Q  -1.3290  17.98$  13.69$  2.76$
|394>   Q  0.6645  18.66$  3.52$  12.74$
|395>   Q  0.6645  19.19$  2.07$  12.48$
|396>   Q  -1.3290  18.6$  2.71$  12.56$
|397>   Q  0.6645  12$  2.8$  16.38$
|398>   Q  0.6645  11.8$  1.57$  17.29$
|399>   Q  -1.3290  11.87$  2.42$  17.12$
|400>   Q  0.6645  6.04$  16.65$  2.88$
|401>   Q  0.6645  4.74$  17.56$  2.65$
|402>   Q  -1.3290  5.35$  16.95$  2.47$
|403>   Q  0.6645  16.42$  10.73$  14.03$
|404>   Q  0.6645  16$  12.16$  14.77$
|405>   Q  -1.3290  16.51$  11.48$  14.52$
|406>   Q  0.6645  11.66$  17.17$  12.28$
|407>   Q  0.6645  12.79$  18.02$  11.51$
|408>   Q  -1.3290  12.44$  17.55$  12.17$
|409>   Q  0.6645  14.46$  14.06$  13.71$
|410>   Q  0.6645  13.33$  13.26$  14.45$
|411>   Q  -1.3290  14.09$  13.67$  14.36$
|412>   Q  0.6645  7.03$  11.83$  17.62$
|413>   Q  0.6645  5.82$  11.11$  17.11$
|414>   Q  -1.3290  6.63$  11.38$  17.06$
|415>   Q  0.6645  19.49$  14.75$  6.94$
|416>   Q  0.6645  18.39$  13.87$  6.55$
|417>   Q  -1.3290  19.18$  14.05$  6.63$
|418>   Q  0.6645  14.62$  17.09$  2.58$
|419>   Q  0.6645  16.05$  17.35$  2.28$
|420>   Q  -1.3290  15.3$  17.55$  2.6$
|421>   Q  0.6645  6.93$  2.63$  17.64$
|422>   Q  0.6645  5.86$  3.1$  18.67$
|423>   Q  -1.3290  6.53$  2.67$  18.39$
|424>   Q  0.6645  8.13$  17.8$  6.58$
|425>   Q  0.6645  9.63$  18.12$  6.72$
|426>   Q  -1.3290  8.95$  17.65$  6.78$
|427>   Q  0.6645  7.54$  3.86$  15.44$
|428>   Q  0.6645  7.01$  4.74$  16.67$
|429>   Q  -1.3290  7.01$  4.38$  15.87$
|430>   Q  0.6645  11.02$  12.34$  1.21$
|431>   Q  0.6645  10.9$  12.21$  2.75$
|432>   Q  -1.3290  11$  11.93$  1.95$
|433>   Q  0.6645  4.06$  8.2$  7.24$
|434>   Q  0.6645  2.77$  8.06$  8.18$
|435>   Q  -1.3290  3.6$  8.26$  7.98$
|436>   Q  0.6645  12.5$  7.19$  20.22$
|437>   Q  0.6645  12.56$  5.74$  19.69$
|438>   Q  -1.3290  12.72$  6.57$  19.7$
|439>   Q  0.6645  19.65$  4.63$  9.67$
|440>   Q  0.6645  19.9$  5.75$  8.64$
|441>   Q  -1.3290  19.54$  5.06$  8.94$
|442>   Q  0.6645  2.18$  5.81$  11.82$
|443>   Q  0.6645  2.07$  4.65$  10.77$
|444>   Q  -1.3290  2.31$  5.42$  11.05$
|445>   Q  0.6645  11.38$  16.56$  1.57$
|446>   Q  0.6645  10.56$  15.28$  1.62$
|447>   Q  -1.3290  11.11$  15.83$  1.95$
|448>   Q  0.6645  7.18$  12.54$  3.17$
|449>   Q  0.6645  8.31$  11.47$  3.03$
|450>   Q  -1.3290  7.67$  11.95$  2.77$
|451>   Q  0.6645  15.9$  20.17$  12.22$
|452>   Q  0.6645  15.29$  18.68$  12.59$
|453>   Q  -1.3290  15.69$  19.3$  12.14$
|454>   Q  0.6645  13.31$  3.27$  6.46$
|455>   Q  0.6645  14.74$  2.64$  6.28$
|456>   Q  -1.3290  13.98$  2.96$  6.03$
|457>   Q  0.6645  4.09$  7.94$  19.36$
|458>   Q  0.6645  5.17$  8.36$  18.25$
|459>   Q  -1.3290  4.8$  8.27$  19.05$
|460>   Q  0.6645  8.42$  12.18$  19.65$
|461>   Q  0.6645  6.99$  11.77$  19.65$
|462>   Q  -1.3290  7.64$  12.31$  19.49$
|463>   Q  0.6645  9.07$  14.89$  18.2$
|464>   Q  0.6645  7.84$  15.59$  18.51$
|465>   Q  -1.3290  8.67$  15.52$  18.49$
|466>   Q  0.6645  1.91$  11.97$  13.37$
|467>   Q  0.6645  3.3$  11.46$  12.92$
|468>   Q  -1.3290  2.71$  11.68$  13.48$
|469>   Q  0.6645  19.95$  12.29$  7.51$
|470>   Q  0.6645  21.33$  11.66$  7.47$
|471>   Q  -1.3290  20.51$  11.71$  7.68$
|472>   Q  0.6645  20.84$  13.69$  10.21$
|473>   Q  0.6645  22.04$  13.2$  11.16$
|474>   Q  -1.3290  21.67$  13.55$  10.45$
|475>   Q  0.6645  17.34$  6.15$  4.63$
|476>   Q  0.6645  16.84$  6.63$  3.16$
|477>   Q  -1.3290  17.06$  6.09$  3.79$
|478>   Q  0.6645  7.2$  10.32$  1.33$
|479>   Q  0.6645  7.6$  8.9$  0.86$
|480>   Q  -1.3290  7.06$  9.58$  0.97$
|481>   Q  0.6645  21.61$  8.69$  13.86$
|482>   Q  0.6645  20.64$  9.46$  14.69$
|483>   Q  -1.3290  21.35$  9.39$  14.23$
|484>   Q  0.6645  15.87$  4.3$  2.93$
|485>   Q  0.6645  15.1$  3.72$  4.07$
|486>   Q  -1.3290  15.32$  3.81$  3.27$
|487>   Q  0.6645  12.01$  12.83$  4.59$
|488>   Q  0.6645  10.87$  13.92$  4.63$
|489>   Q  -1.3290  11.25$  13.17$  4.38$
|490>   Q  0.6645  18.56$  16.63$  1.73$
|491>   Q  0.6645  17.58$  16.02$  2.77$
|492>   Q  -1.3290  17.8$  16.38$  2.02$
|493>   Q  0.6645  18.65$  8.1$  16.96$
|494>   Q  0.6645  17.2$  8.51$  16.39$
|495>   Q  -1.3290  18.07$  8.32$  16.34$
|496>   Q  0.6645  16.04$  12.17$  17.78$
|497>   Q  0.6645  17.32$  11.31$  17.69$
|498>   Q  -1.3290  16.53$  11.53$  17.96$
|499>   Q  0.6645  13.53$  21.39$  8.51$
|500>   Q  0.6645  13.51$  20.73$  7.1$
|501>   Q  -1.3290  13.17$  21.07$  7.78$
|502>   Q  0.6645  14.14$  6.78$  9.23$
|503>   Q  0.6645  14.36$  6.1$  10.6$
|504>   Q  -1.3290  14.47$  6.7$  10$
|505>   Q  0.6645  9.52$  0.1$  10.49$
|506>   Q  0.6645  8.92$  1.46$  10.96$
|507>   Q  -1.3290  9.34$  0.73$  11.01$
|508>   Q  0.6645  20.88$  16.21$  8.39$
|509>   Q  0.6645  20.12$  17.21$  7.4$
|510>   Q  -1.3290  20.4$  16.46$  7.69$
|511>   Q  0.6645  12.24$  19.39$  9.84$
|512>   Q  0.6645  10.99$  20.05$  10.24$
|513>   Q  -1.3290  11.77$  19.91$  10.3$
|514>   Q  0.6645  11.83$  3.78$  8.17$
|515>   Q  0.6645  12.22$  5.01$  7.22$
|516>   Q  -1.3290  11.66$  4.46$  7.67$
|517>   Q  0.6645  18.56$  6.49$  13.45$
|518>   Q  0.6645  18.8$  7.32$  14.74$
|519>   Q  -1.3290  18.98$  6.81$  14.12$
|520>   Q  0.6645  12.57$  6.92$  4.28$
|521>   Q  0.6645  13.99$  6.18$  4.77$
|522>   Q  -1.3290  13.41$  6.85$  4.58$
|523>   Q  0.6645  12.05$  18$  16.66$
|524>   Q  0.6645  11.36$  18.6$  15.48$
|525>   Q  -1.3290  11.91$  18.12$  15.86$
|526>   Q  0.6645  1.61$  7.8$  12.88$
|527>   Q  0.6645  1.3$  7.1$  14.26$
|528>   Q  -1.3290  1.76$  7.23$  13.55$
|529>   Q  0.6645  17.16$  16.6$  7.67$
|530>   Q  0.6645  17.15$  17.01$  9.17$
|531>   Q  -1.3290  17.07$  16.48$  8.52$
|532>   Q  0.6645  13.77$  1.96$  14.02$
|533>   Q  0.6645  14.96$  1.12$  13.83$
|534>   Q  -1.3290  14.56$  1.83$  13.98$
|535>   Q  0.6645  5.8$  13.42$  7.46$
|536>   Q  0.6645  6.89$  13.78$  8.41$
|537>   Q  -1.3290  6.28$  13.29$  8.1$
|538>   Q  0.6645  20.15$  16.79$  11.59$
|539>   Q  0.6645  19.02$  16.62$  12.75$
|540>   Q  -1.3290  19.7$  16.39$  12.23$
|541>   Q  0.6645  9.04$  1.65$  14.94$
|542>   Q  0.6645  7.49$  1.29$  14.92$
|543>   Q  -1.3290  8.22$  1.7$  15.16$
|544>   Q  0.6645  13.14$  17.17$  4.92$
|545>   Q  0.6645  13.09$  15.72$  5.63$
|546>   Q  -1.3290  13.43$  16.45$  5.33$
|547>   Q  0.6645  10.35$  7.88$  1.95$
|548>   Q  0.6645  10.9$  6.59$  1.68$
|549>   Q  -1.3290  10.91$  7.32$  2.04$
|550>   Q  0.6645  11.87$  19.24$  0.71$
|551>   Q  0.6645  12.59$  18.92$  2.06$
|552>   Q  -1.3290  12.4$  18.81$  1.21$
|553>   Q  0.6645  11.29$  1.77$  14.28$
|554>   Q  0.6645  11.17$  3.33$  14.31$
|555>   Q  -1.3290  11.57$  2.57$  14.23$
|556>   Q  0.6645  17.19$  18.02$  12.45$
|557>   Q  0.6645  17.79$  18.75$  13.53$
|558>   Q  -1.3290  17.66$  18.06$  13.1$
|559>   Q  0.6645  11.38$  14.34$  18.29$
|560>   Q  0.6645  11.01$  13.25$  17.16$
|561>   Q  -1.3290  11.12$  14.05$  17.52$
|562>   Q  0.6645  12.2$  3.69$  11.73$
|563>   Q  0.6645  11.71$  2.38$  12.3$
|564>   Q  -1.3290  12.01$  2.89$  11.7$
|565>   Q  0.6645  12.88$  15.31$  2.47$
|566>   Q  0.6645  14.07$  15.11$  3.52$
|567>   Q  -1.3290  13.69$  15.11$  2.77$
|568>   Q  0.6645  17.29$  19.75$  8.43$
|569>   Q  0.6645  16.4$  20.83$  7.98$
|570>   Q  -1.3290  17.11$  20.44$  8.01$
|571>   Q  0.6645  5.36$  8.3$  5.2$
|572>   Q  0.6645  4.49$  9.46$  5.06$
|573>   Q  -1.3290  4.65$  8.68$  5.32$
|574>   Q  0.6645  16.49$  5.43$  7.45$
|575>   Q  0.6645  16.22$  4$  7.97$
|576>   Q  -1.3290  16.04$  4.81$  7.8$
|577>   Q  0.6645  9.6$  10.12$  20.65$
|578>   Q  0.6645  8.15$  9.8$  20.2$
|579>   Q  -1.3290  8.99$  9.66$  20.3$
|580>   Q  0.6645  8.35$  3.62$  19.54$
|581>   Q  0.6645  9.89$  3.91$  19.77$
|582>   Q  -1.3290  9.08$  3.67$  19.98$
|583>   Q  0.6645  11.53$  15.03$  20.66$
|584>   Q  0.6645  12.99$  15.02$  19.99$
|585>   Q  -1.3290  12.17$  14.82$  20.11$
|586>   Q  0.6645  16.11$  8.83$  4.79$
|587>   Q  0.6645  14.78$  8.09$  4.94$
|588>   Q  -1.3290  15.41$  8.61$  5.21$
|589>   Q  0.6645  15.65$  11.66$  0.54$
|590>   Q  0.6645  15.58$  10.18$  0.1$
|591>   Q  -1.3290  15.59$  10.82$  0.67$
|592>   Q  0.6645  15.65$  3.61$  17.61$
|593>   Q  0.6645  14.13$  3.26$  17.55$
|594>   Q  -1.3290  14.89$  3.33$  17.91$
|595>   Q  0.6645  10.32$  20.08$  6.52$
|596>   Q  0.6645  11.47$  20.03$  7.48$
|597>   Q  -1.3290  10.8$  19.72$  7.13$
|598>   Q  0.6645  9.45$  8.66$  18.21$
|599>   Q  0.6645  9.43$  9.17$  16.79$
|600>   Q  -1.3290  9.75$  8.75$  17.43$
|601>   Q  0.6645  15.17$  3.53$  13.14$
|602>   Q  0.6645  14.16$  4.4$  12.41$
|603>   Q  -1.3290  14.9$  4.22$  12.76$
|604>   Q  0.6645  7.33$  20.42$  8.55$
|605>   Q  0.6645  5.95$  19.77$  8.68$
|606>   Q  -1.3290  6.52$  20.3$  8.35$
|607>   Q  0.6645  5.42$  15.86$  10.79$
|608>   Q  0.6645  5.35$  17.13$  11.54$
|609>   Q  -1.3290  5.67$  16.63$  10.96$
|610>   Q  0.6645  6.82$  8.28$  3.02$
|611>   Q  0.6645  7.96$  8.96$  3.77$
|612>   Q  -1.3290  7.22$  8.52$  3.7$
|613>   Q  0.6645  9.67$  19.93$  8.54$
|614>   Q  0.6645  9.18$  19.39$  9.94$
|615>   Q  -1.3290  9.29$  19.96$  9.33$
|616>   Q  0.6645  5.14$  4.6$  12.22$
|617>   Q  0.6645  4.66$  4.85$  13.66$
|618>   Q  -1.3290  4.67$  4.94$  12.82$
|619>   Q  0.6645  7.68$  2.34$  9.42$
|620>   Q  0.6645  6.86$  2.42$  10.68$
|621>   Q  -1.3290  7.5$  2.65$  10.18$
|622>   Q  0.6645  8.53$  4.47$  10.66$
|623>   Q  0.6645  8.61$  5.52$  11.82$
|624>   Q  -1.3290  8.8$  5.17$  11.09$
|625>   Q  0.6645  9.58$  18.53$  2.75$
|626>   Q  0.6645  8.94$  19.37$  3.99$
|627>   Q  -1.3290  9.44$  18.79$  3.58$
|628>   Q  0.6645  14.52$  8.31$  2.14$
|629>   Q  0.6645  14.77$  7.05$  2.91$
|630>   Q  -1.3290  14.87$  7.57$  2.27$
|631>   Q  0.6645  7.35$  6.01$  18.89$
|632>   Q  0.6645  8.78$  5.7$  18.65$
|633>   Q  -1.3290  7.99$  5.6$  18.57$
|634>   Q  0.6645  16.03$  8.34$  20.06$
|635>   Q  0.6645  15.39$  9.78$  19.95$
|636>   Q  -1.3290  15.92$  9.16$  20.28$
|637>   Q  0.6645  7.69$  1.48$  7.27$
|638>   Q  0.6645  8.63$  2.74$  7.33$
|639>   Q  -1.3290  8.36$  1.94$  7.49$
|640>   Q  0.6645  20.46$  7.45$  6.38$
|641>   Q  0.6645  19.24$  8.05$  7.31$
|642>   Q  -1.3290  19.82$  7.46$  6.95$
|643>   Q  0.6645  16.05$  17.7$  15.26$
|644>   Q  0.6645  14.85$  17.64$  16.35$
|645>   Q  -1.3290  15.65$  17.76$  16.05$
|646>   Q  0.6645  12.77$  10.17$  2.3$
|647>   Q  0.6645  14.24$  10.29$  1.9$
|648>   Q  -1.3290  13.59$  10.01$  2.35$
|649> *
|650> 
|651>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.210000    9.950000   12.040000
  H      9.530000    9.210000   11.510000
  H      9.740000   10.960000   12.040000
  C     11.610000   10.220000   11.420000
  H     11.940000   11.140000   11.890000
  H     12.400000    9.520000   11.560000
  C     11.500000   10.440000    9.880000
  H     10.890000    9.610000    9.480000
  H     12.450000   10.440000    9.400000
  C     10.840000   11.750000    9.360000
  H     10.150000   12.070000   10.090000
  H     10.380000   11.670000    8.370000
  O     11.860000   12.780000    9.270000
  H     12.050000   13.200000    8.410000
  O     10.240000    9.610000   13.490000
  H     10.580000    8.770000   13.600000
  O     14.090000   12.540000   11.000000
  H     13.250000   12.640000   10.460000
  H     14.220000   11.590000   11.230000
  O     12.270000    7.610000   14.200000
  H     11.940000    7.170000   14.960000
  H     12.530000    8.450000   14.560000
  O      9.960000    7.810000    6.900000
  H     10.220000    7.190000    6.250000
  H     10.090000    7.430000    7.790000
  O     10.840000   10.420000    6.280000
  H     10.810000    9.550000    6.680000
  H     11.750000   10.700000    6.110000
  O      7.120000   11.320000   12.200000
  H      7.720000   12.080000   12.140000
  H      7.050000   11.020000   11.280000
  O     10.990000    5.930000    4.790000
  H     10.730000    6.560000    4.090000
  H     10.950000    5.050000    4.350000
  O      8.680000   12.550000    5.890000
  H      8.160000   11.760000    5.810000
  H      9.600000   12.390000    5.550000
  O      8.330000    6.610000   14.140000
  H      8.150000    7.570000   14.180000
  H      7.610000    6.250000   14.720000
  O      7.020000    9.000000   14.320000
  H      7.260000    9.730000   13.720000
  H      6.230000    8.760000   13.790000
  O     16.350000   10.680000    8.990000
  H     16.680000   11.480000    9.470000
  H     15.520000   10.410000    9.420000
  O     10.230000   15.100000   10.130000
  H     11.020000   14.670000    9.830000
  H      9.630000   14.800000    9.410000
  O     10.970000    6.610000    9.180000
  H     11.300000    5.840000    8.690000
  H     10.190000    6.300000    9.680000
  O      8.030000   14.090000   11.760000
  H      7.230000   13.990000   11.180000
  H      8.700000   14.550000   11.310000
  O     12.510000    5.710000   11.760000
  H     12.050000    6.240000   11.090000
  H     12.210000    6.010000   12.650000
  O      7.540000    9.270000    6.730000
  H      8.410000    8.860000    6.790000
  H      7.220000    8.960000    5.890000
  O     10.480000    4.750000   14.840000
  H      9.820000    5.060000   14.220000
  H     10.520000    5.430000   15.530000
  O     12.020000   14.490000    7.210000
  H     11.240000   15.050000    7.340000
  H     12.740000   14.850000    7.780000
  O      4.230000   11.050000   11.450000
  H      4.130000   10.100000   11.670000
  H      5.170000   11.240000   11.780000
  O     11.750000    6.680000   16.790000
  H     12.260000    6.700000   17.540000
  H     11.130000    7.370000   16.960000
  O     14.810000    9.620000   11.140000
  H     14.500000    8.760000   10.890000
  H     15.520000    9.510000   11.790000
  O     13.250000   11.510000    5.400000
  H     13.750000   11.830000    6.140000
  H     13.870000   11.210000    4.720000
  O     14.910000   12.760000    7.470000
  H     14.790000   13.480000    8.110000
  H     15.500000   12.080000    7.820000
  O     11.510000   12.460000   15.050000
  H     11.060000   13.200000   14.640000
  H     10.750000   11.910000   15.190000
  O      8.690000    4.410000    6.770000
  H      8.100000    4.960000    7.300000
  H      9.570000    4.780000    6.890000
  O     15.240000    7.250000   13.920000
  H     15.030000    6.640000   13.190000
  H     14.450000    7.520000   14.450000
  O     16.000000   14.550000   12.020000
  H     16.780000   14.450000   12.550000
  H     15.740000   13.730000   11.710000
  O      9.310000   10.760000   15.710000
  H      9.400000   10.170000   14.950000
  H      8.370000   10.790000   15.850000
  O     13.150000   10.080000   15.500000
  H     12.700000   10.880000   15.810000
  H     13.990000   10.100000   15.970000
  O      7.220000   10.910000    9.590000
  H      7.080000   11.720000    9.100000
  H      6.990000   10.270000    8.880000
  O      9.420000    9.700000    3.670000
  H      9.670000   10.080000    4.530000
  H     10.090000   10.060000    3.050000
  O     14.520000   15.080000    8.980000
  H     14.710000   14.410000    9.610000
  H     15.420000   15.380000    8.740000
  Q      4.890000   13.850000   11.720000
  Q      5.040000   13.200000   10.250000
  Q      5.210000   13.770000   10.930000
  Q     12.340000   11.300000   18.210000
  Q     11.050000   10.610000   17.760000
  Q     11.510000   11.250000   18.060000
  Q     11.240000   15.250000   16.020000
  Q     11.500000   16.360000   14.980000
  Q     11.120000   15.670000   15.270000
  Q      6.430000    6.650000    8.860000
  Q      7.240000    7.400000    7.800000
  Q      6.920000    6.740000    8.180000
  Q     15.320000   14.060000   16.040000
  Q     16.490000   14.470000   16.960000
  Q     15.740000   14.080000   16.750000
  Q     14.970000    8.780000   17.430000
  Q     15.920000    9.920000   16.860000
  Q     15.410000    9.240000   16.820000
  Q      5.550000    9.850000   19.870000
  Q      6.230000    9.910000   21.210000
  Q      6.070000   10.180000   20.430000
  Q     19.080000   13.190000   13.690000
  Q     17.780000   12.260000   13.660000
  Q     18.330000   12.900000   13.420000
  Q     13.560000    2.000000    8.870000
  Q     12.250000    2.390000    9.500000
  Q     12.830000    2.430000    8.900000
  Q      0.320000    8.090000    9.630000
  Q      1.510000    7.190000    9.820000
  Q      0.990000    7.680000    9.350000
  Q      9.250000   17.790000   12.740000
  Q      9.770000   17.280000   14.130000
  Q      9.740000   17.800000   13.450000
  Q      5.470000   17.580000    7.650000
  Q      5.290000   17.520000    9.270000
  Q      5.250000   17.850000    8.460000
  Q      5.070000    7.930000   11.840000
  Q      4.100000    8.380000   13.080000
  Q      4.760000    8.430000   12.500000
  Q      6.620000   13.170000   15.730000
  Q      6.660000   14.490000   14.950000
  Q      6.320000   13.880000   15.400000
  Q      5.310000   15.510000   16.080000
  Q      4.390000   16.470000   16.670000
  Q      5.130000   16.190000   16.520000
  Q     15.120000   14.260000    1.420000
  Q     16.230000   14.210000    0.440000
  Q     15.530000   13.940000    0.770000
  Q     11.590000    1.680000    6.900000
  Q     10.140000    1.250000    6.780000
  Q     10.960000    1.280000    6.550000
  Q     19.070000    8.740000    4.640000
  Q     18.310000    9.360000    5.730000
  Q     18.410000    9.150000    4.950000
  Q     10.710000   15.870000    3.940000
  Q     10.140000   16.450000    5.170000
  Q     10.360000   15.840000    4.690000
  Q      3.680000   16.940000    6.280000
  Q      4.460000   16.050000    5.340000
  Q      4.350000   16.680000    5.900000
  Q      7.800000    3.260000    4.970000
  Q      7.710000    3.260000    3.390000
  Q      7.560000    2.990000    4.190000
  Q      8.800000   14.040000    7.140000
  Q      8.590000   15.470000    7.440000
  Q      8.790000   14.650000    7.650000
  Q     18.940000   10.160000   16.450000
  Q     18.780000   11.660000   16.020000
  Q     19.100000   10.990000   16.440000
  Q     16.810000    7.490000    6.070000
  Q     18.250000    6.910000    6.520000
  Q     17.410000    6.910000    6.300000
  Q      4.220000    1.870000   11.360000
  Q      5.360000    1.280000   12.180000
  Q      5.010000    1.600000   11.460000
  Q      6.050000    5.800000    2.940000
  Q      7.630000    5.760000    3.210000
  Q      6.860000    5.500000    2.920000
  Q      4.420000    2.520000   16.320000
  Q      5.210000    3.600000   15.610000
  Q      4.550000    3.070000   15.660000
  Q      3.590000   12.060000   17.640000
  Q      3.550000   10.540000   17.300000
  Q      3.900000   11.320000   17.350000
  Q      9.050000   17.450000   18.020000
  Q     10.100000   18.450000   18.290000
  Q      9.360000   18.210000   18.020000
  Q      9.530000   19.500000   15.990000
  Q      9.800000   19.550000   14.410000
  Q      9.770000   19.830000   15.230000
  Q      2.970000   10.150000   14.640000
  Q      2.420000    8.650000   14.580000
  Q      2.900000    9.300000   14.840000
  Q     19.100000   10.290000    7.680000
  Q     17.680000    9.830000    8.030000
  Q     18.400000    9.790000    7.600000
  Q     16.650000   18.880000   10.270000
  Q     18.130000   18.650000   10.490000
  Q     17.410000   18.680000   10.050000
  Q      3.560000   10.130000    8.510000
  Q      3.890000   11.220000    9.540000
  Q      3.490000   10.890000    8.880000
  Q     16.430000    7.090000    9.670000
  Q     17.650000    6.430000    9.250000
  Q     17.230000    7.040000    9.620000
  Q     18.790000   15.070000    9.010000
  Q     19.160000   15.250000   10.470000
  Q     19.100000   14.830000    9.770000
  Q     12.680000   20.620000   13.160000
  Q     12.970000   19.450000   14.130000
  Q     12.840000   20.230000   13.900000
  Q      2.630000    3.930000   13.300000
  Q      2.660000    3.310000   14.740000
  Q      2.410000    3.390000   13.930000
  Q      7.690000   17.230000   10.650000
  Q      9.150000   16.880000   10.350000
  Q      8.530000   17.280000   10.750000
  Q      9.900000    0.470000   12.910000
  Q     10.090000   -0.430000   14.100000
  Q     10.150000    0.280000   13.690000
  Q      8.530000   21.400000    5.010000
  Q      7.780000   20.240000    5.690000
  Q      8.440000   20.730000    5.530000
  Q      5.700000    7.120000   20.130000
  Q      6.450000    6.190000   21.130000
  Q      6.000000    6.380000   20.430000
  Q     17.610000    8.950000   12.490000
  Q     16.640000    8.340000   13.580000
  Q     16.970000    8.940000   13.040000
  Q     13.510000   18.080000    8.350000
  Q     13.500000   16.880000    9.410000
  Q     13.210000   17.620000    9.030000
  Q     15.990000   20.650000    4.870000
  Q     16.120000   19.350000    3.920000
  Q     16.090000   19.820000    4.690000
  Q      4.080000   11.990000    4.840000
  Q      4.300000   11.920000    3.260000
  Q      4.120000   11.600000    4.070000
  Q      6.330000   19.450000    6.800000
  Q      5.650000   18.550000    5.750000
  Q      6.290000   18.960000    6.090000
  Q     16.370000    5.330000   16.310000
  Q     15.640000    6.310000   15.560000
  Q     15.850000    5.940000   16.270000
  Q      3.610000   13.300000   13.690000
  Q      4.900000   13.890000   14.030000
  Q      4.190000   13.870000   13.620000
  Q     11.740000    3.520000   19.070000
  Q     11.860000    3.550000   20.570000
  Q     11.710000    3.900000   19.820000
  Q     14.910000    6.320000   22.670000
  Q     14.350000    6.220000   21.260000
  Q     14.690000    5.920000   21.960000
  Q     17.390000   18.640000    6.300000
  Q     17.680000   17.480000    5.430000
  Q     17.840000   17.970000    6.060000
  Q     14.310000   17.440000    6.430000
  Q     15.240000   18.700000    6.180000
  Q     14.800000   18.130000    6.660000
  Q      4.380000   12.000000    7.060000
  Q      3.270000   13.020000    6.560000
  Q      4.050000   12.600000    6.550000
  Q     21.530000   10.700000    9.590000
  Q     20.520000   10.050000   10.540000
  Q     21.300000   10.190000   10.210000
  Q      4.590000    7.530000    9.690000
  Q      4.370000    6.430000   10.780000
  Q      4.810000    6.910000   10.230000
  Q      6.810000   13.520000    5.390000
  Q      5.520000   13.860000    4.580000
  Q      6.350000   13.640000    4.690000
  Q     12.680000   19.660000    4.510000
  Q     11.440000   18.830000    4.190000
  Q     12.250000   18.970000    4.390000
  Q      5.900000   15.270000   18.100000
  Q      6.410000   14.180000   19.040000
  Q      6.240000   14.950000   18.800000
  Q     12.730000    0.970000   11.520000
  Q     12.780000   -0.580000   11.050000
  Q     13.060000    0.170000   11.450000
  Q      3.130000   14.450000    4.600000
  Q      3.770000   15.260000    3.470000
  Q      3.780000   14.830000    4.180000
  Q     12.620000    9.030000   22.110000
  Q     11.760000    7.870000   22.520000
  Q     12.110000    8.420000   21.960000
  Q     18.190000   10.170000   10.870000
  Q     18.230000    8.830000   10.250000
  Q     18.470000    9.430000   10.790000
  Q      8.610000   15.740000    3.940000
  Q      7.170000   15.200000    3.830000
  Q      7.800000   15.750000    3.660000
  Q     15.360000   16.180000   12.970000
  Q     13.900000   16.830000   13.040000
  Q     14.720000   16.690000   13.280000
  Q     16.600000    5.170000   12.480000
  Q     17.150000    6.310000   11.580000
  Q     17.200000    5.700000   12.190000
  Q     10.140000   12.560000   21.090000
  Q     10.760000   12.110000   19.740000
  Q     10.310000   12.020000   20.460000
  Q      4.460000    4.100000    7.740000
  Q      4.690000    4.500000    9.170000
  Q      4.590000    3.950000    8.560000
  Q     15.640000   16.340000    4.800000
  Q     16.630000   15.190000    5.020000
  Q     16.360000   15.920000    4.700000
  Q      4.450000    8.700000   16.000000
  Q      6.070000    8.940000   16.060000
  Q      5.270000    8.630000   16.300000
  Q     20.300000    7.320000   12.870000
  Q     20.580000    8.460000   11.940000
  Q     20.770000    7.740000   12.330000
  Q      8.980000    8.210000   -0.220000
  Q      8.570000    6.920000    0.620000
  Q      8.780000    7.760000    0.460000
  Q     17.960000   10.340000    3.530000
  Q     17.260000   10.780000    2.020000
  Q     17.870000   10.680000    2.680000
  Q     14.450000    6.890000   18.800000
  Q     15.710000    6.710000   17.900000
  Q     15.270000    7.010000   18.560000
  Q      1.720000   11.900000    8.380000
  Q      0.540000   12.760000    8.790000
  Q      1.020000   12.350000    8.240000
  Q     13.800000   11.140000   20.010000
  Q     12.880000    9.970000   19.950000
  Q     13.550000   10.390000   19.750000
  Q     12.130000    2.550000    4.020000
  Q     10.870000    2.680000    4.710000
  Q     11.480000    2.980000    4.270000
  Q     14.110000   13.150000   21.640000
  Q     12.880000   13.010000   20.810000
  Q     13.550000   12.720000   21.230000
  Q      2.120000    9.190000   10.660000
  Q      0.860000    9.370000   11.330000
  Q      1.610000    9.070000   11.280000
  Q      4.760000   17.220000   13.700000
  Q      3.960000   15.890000   13.500000
  Q      4.190000   16.690000   13.320000
  Q     16.080000   12.920000    5.780000
  Q     16.950000   13.410000    4.550000
  Q     16.700000   13.340000    5.350000
  Q     14.440000    5.800000    7.500000
  Q     13.330000    6.670000    6.590000
  Q     13.690000    6.270000    7.280000
  Q      7.970000   15.140000   13.250000
  Q      8.870000   15.140000   14.560000
  Q      8.160000   15.270000   14.060000
  Q      8.750000   13.150000    0.920000
  Q      9.040000   14.290000   -0.150000
  Q      9.240000   13.630000    0.380000
  Q     18.130000   12.980000   10.180000
  Q     17.790000   12.640000   11.540000
  Q     17.760000   12.510000   10.750000
  Q     18.240000   12.900000    2.760000
  Q     17.900000   14.180000    2.100000
  Q     17.980000   13.690000    2.760000
  Q     18.660000    3.520000   12.740000
  Q     19.190000    2.070000   12.480000
  Q     18.600000    2.710000   12.560000
  Q     12.000000    2.800000   16.380000
  Q     11.800000    1.570000   17.290000
  Q     11.870000    2.420000   17.120000
  Q      6.040000   16.650000    2.880000
  Q      4.740000   17.560000    2.650000
  Q      5.350000   16.950000    2.470000
  Q     16.420000   10.730000   14.030000
  Q     16.000000   12.160000   14.770000
  Q     16.510000   11.480000   14.520000
  Q     11.660000   17.170000   12.280000
  Q     12.790000   18.020000   11.510000
  Q     12.440000   17.550000   12.170000
  Q     14.460000   14.060000   13.710000
  Q     13.330000   13.260000   14.450000
  Q     14.090000   13.670000   14.360000
  Q      7.030000   11.830000   17.620000
  Q      5.820000   11.110000   17.110000
  Q      6.630000   11.380000   17.060000
  Q     19.490000   14.750000    6.940000
  Q     18.390000   13.870000    6.550000
  Q     19.180000   14.050000    6.630000
  Q     14.620000   17.090000    2.580000
  Q     16.050000   17.350000    2.280000
  Q     15.300000   17.550000    2.600000
  Q      6.930000    2.630000   17.640000
  Q      5.860000    3.100000   18.670000
  Q      6.530000    2.670000   18.390000
  Q      8.130000   17.800000    6.580000
  Q      9.630000   18.120000    6.720000
  Q      8.950000   17.650000    6.780000
  Q      7.540000    3.860000   15.440000
  Q      7.010000    4.740000   16.670000
  Q      7.010000    4.380000   15.870000
  Q     11.020000   12.340000    1.210000
  Q     10.900000   12.210000    2.750000
  Q     11.000000   11.930000    1.950000
  Q      4.060000    8.200000    7.240000
  Q      2.770000    8.060000    8.180000
  Q      3.600000    8.260000    7.980000
  Q     12.500000    7.190000   20.220000
  Q     12.560000    5.740000   19.690000
  Q     12.720000    6.570000   19.700000
  Q     19.650000    4.630000    9.670000
  Q     19.900000    5.750000    8.640000
  Q     19.540000    5.060000    8.940000
  Q      2.180000    5.810000   11.820000
  Q      2.070000    4.650000   10.770000
  Q      2.310000    5.420000   11.050000
  Q     11.380000   16.560000    1.570000
  Q     10.560000   15.280000    1.620000
  Q     11.110000   15.830000    1.950000
  Q      7.180000   12.540000    3.170000
  Q      8.310000   11.470000    3.030000
  Q      7.670000   11.950000    2.770000
  Q     15.900000   20.170000   12.220000
  Q     15.290000   18.680000   12.590000
  Q     15.690000   19.300000   12.140000
  Q     13.310000    3.270000    6.460000
  Q     14.740000    2.640000    6.280000
  Q     13.980000    2.960000    6.030000
  Q      4.090000    7.940000   19.360000
  Q      5.170000    8.360000   18.250000
  Q      4.800000    8.270000   19.050000
  Q      8.420000   12.180000   19.650000
  Q      6.990000   11.770000   19.650000
  Q      7.640000   12.310000   19.490000
  Q      9.070000   14.890000   18.200000
  Q      7.840000   15.590000   18.510000
  Q      8.670000   15.520000   18.490000
  Q      1.910000   11.970000   13.370000
  Q      3.300000   11.460000   12.920000
  Q      2.710000   11.680000   13.480000
  Q     19.950000   12.290000    7.510000
  Q     21.330000   11.660000    7.470000
  Q     20.510000   11.710000    7.680000
  Q     20.840000   13.690000   10.210000
  Q     22.040000   13.200000   11.160000
  Q     21.670000   13.550000   10.450000
  Q     17.340000    6.150000    4.630000
  Q     16.840000    6.630000    3.160000
  Q     17.060000    6.090000    3.790000
  Q      7.200000   10.320000    1.330000
  Q      7.600000    8.900000    0.860000
  Q      7.060000    9.580000    0.970000
  Q     21.610000    8.690000   13.860000
  Q     20.640000    9.460000   14.690000
  Q     21.350000    9.390000   14.230000
  Q     15.870000    4.300000    2.930000
  Q     15.100000    3.720000    4.070000
  Q     15.320000    3.810000    3.270000
  Q     12.010000   12.830000    4.590000
  Q     10.870000   13.920000    4.630000
  Q     11.250000   13.170000    4.380000
  Q     18.560000   16.630000    1.730000
  Q     17.580000   16.020000    2.770000
  Q     17.800000   16.380000    2.020000
  Q     18.650000    8.100000   16.960000
  Q     17.200000    8.510000   16.390000
  Q     18.070000    8.320000   16.340000
  Q     16.040000   12.170000   17.780000
  Q     17.320000   11.310000   17.690000
  Q     16.530000   11.530000   17.960000
  Q     13.530000   21.390000    8.510000
  Q     13.510000   20.730000    7.100000
  Q     13.170000   21.070000    7.780000
  Q     14.140000    6.780000    9.230000
  Q     14.360000    6.100000   10.600000
  Q     14.470000    6.700000   10.000000
  Q      9.520000    0.100000   10.490000
  Q      8.920000    1.460000   10.960000
  Q      9.340000    0.730000   11.010000
  Q     20.880000   16.210000    8.390000
  Q     20.120000   17.210000    7.400000
  Q     20.400000   16.460000    7.690000
  Q     12.240000   19.390000    9.840000
  Q     10.990000   20.050000   10.240000
  Q     11.770000   19.910000   10.300000
  Q     11.830000    3.780000    8.170000
  Q     12.220000    5.010000    7.220000
  Q     11.660000    4.460000    7.670000
  Q     18.560000    6.490000   13.450000
  Q     18.800000    7.320000   14.740000
  Q     18.980000    6.810000   14.120000
  Q     12.570000    6.920000    4.280000
  Q     13.990000    6.180000    4.770000
  Q     13.410000    6.850000    4.580000
  Q     12.050000   18.000000   16.660000
  Q     11.360000   18.600000   15.480000
  Q     11.910000   18.120000   15.860000
  Q      1.610000    7.800000   12.880000
  Q      1.300000    7.100000   14.260000
  Q      1.760000    7.230000   13.550000
  Q     17.160000   16.600000    7.670000
  Q     17.150000   17.010000    9.170000
  Q     17.070000   16.480000    8.520000
  Q     13.770000    1.960000   14.020000
  Q     14.960000    1.120000   13.830000
  Q     14.560000    1.830000   13.980000
  Q      5.800000   13.420000    7.460000
  Q      6.890000   13.780000    8.410000
  Q      6.280000   13.290000    8.100000
  Q     20.150000   16.790000   11.590000
  Q     19.020000   16.620000   12.750000
  Q     19.700000   16.390000   12.230000
  Q      9.040000    1.650000   14.940000
  Q      7.490000    1.290000   14.920000
  Q      8.220000    1.700000   15.160000
  Q     13.140000   17.170000    4.920000
  Q     13.090000   15.720000    5.630000
  Q     13.430000   16.450000    5.330000
  Q     10.350000    7.880000    1.950000
  Q     10.900000    6.590000    1.680000
  Q     10.910000    7.320000    2.040000
  Q     11.870000   19.240000    0.710000
  Q     12.590000   18.920000    2.060000
  Q     12.400000   18.810000    1.210000
  Q     11.290000    1.770000   14.280000
  Q     11.170000    3.330000   14.310000
  Q     11.570000    2.570000   14.230000
  Q     17.190000   18.020000   12.450000
  Q     17.790000   18.750000   13.530000
  Q     17.660000   18.060000   13.100000
  Q     11.380000   14.340000   18.290000
  Q     11.010000   13.250000   17.160000
  Q     11.120000   14.050000   17.520000
  Q     12.200000    3.690000   11.730000
  Q     11.710000    2.380000   12.300000
  Q     12.010000    2.890000   11.700000
  Q     12.880000   15.310000    2.470000
  Q     14.070000   15.110000    3.520000
  Q     13.690000   15.110000    2.770000
  Q     17.290000   19.750000    8.430000
  Q     16.400000   20.830000    7.980000
  Q     17.110000   20.440000    8.010000
  Q      5.360000    8.300000    5.200000
  Q      4.490000    9.460000    5.060000
  Q      4.650000    8.680000    5.320000
  Q     16.490000    5.430000    7.450000
  Q     16.220000    4.000000    7.970000
  Q     16.040000    4.810000    7.800000
  Q      9.600000   10.120000   20.650000
  Q      8.150000    9.800000   20.200000
  Q      8.990000    9.660000   20.300000
  Q      8.350000    3.620000   19.540000
  Q      9.890000    3.910000   19.770000
  Q      9.080000    3.670000   19.980000
  Q     11.530000   15.030000   20.660000
  Q     12.990000   15.020000   19.990000
  Q     12.170000   14.820000   20.110000
  Q     16.110000    8.830000    4.790000
  Q     14.780000    8.090000    4.940000
  Q     15.410000    8.610000    5.210000
  Q     15.650000   11.660000    0.540000
  Q     15.580000   10.180000    0.100000
  Q     15.590000   10.820000    0.670000
  Q     15.650000    3.610000   17.610000
  Q     14.130000    3.260000   17.550000
  Q     14.890000    3.330000   17.910000
  Q     10.320000   20.080000    6.520000
  Q     11.470000   20.030000    7.480000
  Q     10.800000   19.720000    7.130000
  Q      9.450000    8.660000   18.210000
  Q      9.430000    9.170000   16.790000
  Q      9.750000    8.750000   17.430000
  Q     15.170000    3.530000   13.140000
  Q     14.160000    4.400000   12.410000
  Q     14.900000    4.220000   12.760000
  Q      7.330000   20.420000    8.550000
  Q      5.950000   19.770000    8.680000
  Q      6.520000   20.300000    8.350000
  Q      5.420000   15.860000   10.790000
  Q      5.350000   17.130000   11.540000
  Q      5.670000   16.630000   10.960000
  Q      6.820000    8.280000    3.020000
  Q      7.960000    8.960000    3.770000
  Q      7.220000    8.520000    3.700000
  Q      9.670000   19.930000    8.540000
  Q      9.180000   19.390000    9.940000
  Q      9.290000   19.960000    9.330000
  Q      5.140000    4.600000   12.220000
  Q      4.660000    4.850000   13.660000
  Q      4.670000    4.940000   12.820000
  Q      7.680000    2.340000    9.420000
  Q      6.860000    2.420000   10.680000
  Q      7.500000    2.650000   10.180000
  Q      8.530000    4.470000   10.660000
  Q      8.610000    5.520000   11.820000
  Q      8.800000    5.170000   11.090000
  Q      9.580000   18.530000    2.750000
  Q      8.940000   19.370000    3.990000
  Q      9.440000   18.790000    3.580000
  Q     14.520000    8.310000    2.140000
  Q     14.770000    7.050000    2.910000
  Q     14.870000    7.570000    2.270000
  Q      7.350000    6.010000   18.890000
  Q      8.780000    5.700000   18.650000
  Q      7.990000    5.600000   18.570000
  Q     16.030000    8.340000   20.060000
  Q     15.390000    9.780000   19.950000
  Q     15.920000    9.160000   20.280000
  Q      7.690000    1.480000    7.270000
  Q      8.630000    2.740000    7.330000
  Q      8.360000    1.940000    7.490000
  Q     20.460000    7.450000    6.380000
  Q     19.240000    8.050000    7.310000
  Q     19.820000    7.460000    6.950000
  Q     16.050000   17.700000   15.260000
  Q     14.850000   17.640000   16.350000
  Q     15.650000   17.760000   16.050000
  Q     12.770000   10.170000    2.300000
  Q     14.240000   10.290000    1.900000
  Q     13.590000   10.010000    2.350000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.294104   18.802775   22.752303
   1 H     1.0000    0     1.008   18.009090   17.404378   21.750748
   2 H     1.0000    0     1.008   18.405933   20.711398   22.752303
   3 C     6.0000    0    12.011   21.939720   19.313001   21.580672
   4 H     1.0000    0     1.008   22.563330   21.051549   22.468844
   5 H     1.0000    0     1.008   23.432604   17.990193   21.845234
   6 C     6.0000    0    12.011   21.731851   19.728741   18.670494
   7 H     1.0000    0     1.008   20.579118   18.160268   17.914604
   8 H     1.0000    0     1.008   23.527090   19.728741   17.763426
   9 C     6.0000    0    12.011   20.484631   22.204282   17.687837
  10 H     1.0000    0     1.008   19.180720   22.808994   19.067337
  11 H     1.0000    0     1.008   19.615357   22.053104   15.817008
  12 O     8.0000    0    15.999   22.412152   24.150700   17.517761
  13 H     1.0000    0     1.008   22.771200   24.944385   15.892597
  14 O     8.0000    0    15.999   19.350796   18.160268   25.492406
  15 H     1.0000    0     1.008   19.993302   16.572898   25.700275
  16 O     8.0000    0    15.999   26.626241   23.697166   20.786987
  17 H     1.0000    0     1.008   25.038871   23.886138   19.766535
  18 H     1.0000    0     1.008   26.871906   21.901926   21.221624
  19 O     8.0000    0    15.999   23.186940   14.380816   26.834111
  20 H     1.0000    0     1.008   22.563330   13.549336   28.270303
  21 H     1.0000    0     1.008   23.678268   15.968186   27.514413
  22 O     8.0000    0    15.999   18.821672   14.758761   13.039110
  23 H     1.0000    0     1.008   19.313001   13.587131   11.810788
  24 H     1.0000    0     1.008   19.067337   14.040665   14.720967
  25 O     8.0000    0    15.999   20.484631   19.690946   11.867480
  26 H     1.0000    0     1.008   20.427940   18.046885   12.623371
  27 H     1.0000    0     1.008   22.204282   20.220070   11.546227
  28 O     8.0000    0    15.999   13.454850   21.391700   23.054659
  29 H     1.0000    0     1.008   14.588686   22.827892   22.941275
  30 H     1.0000    0     1.008   13.322569   20.824782   21.316111
  31 O     8.0000    0    15.999   20.768090   11.206076    9.051788
  32 H     1.0000    0     1.008   20.276761   12.396603    7.728980
  33 H     1.0000    0     1.008   20.692501    9.543117    8.220309
  34 O     8.0000    0    15.999   16.402823   23.716063   11.130487
  35 H     1.0000    0     1.008   15.420165   22.223179   10.979309
  36 H     1.0000    0     1.008   18.141371   23.413707   10.487980
  37 O     8.0000    0    15.999   15.741419   12.491090   26.720728
  38 H     1.0000    0     1.008   15.401268   14.305227   26.796317
  39 H     1.0000    0     1.008   14.380816   11.810788   27.816769
  40 O     8.0000    0    15.999   13.265877   17.007535   27.060878
  41 H     1.0000    0     1.008   13.719412   18.387035   25.927043
  42 H     1.0000    0     1.008   11.772994   16.554001   26.059323
  43 O     8.0000    0    15.999   30.897022   20.182275   16.988638
  44 H     1.0000    0     1.008   31.520632   21.694056   17.895706
  45 H     1.0000    0     1.008   29.328550   19.672049   17.801220
  46 O     8.0000    0    15.999   19.331898   28.534865   19.142926
  47 H     1.0000    0     1.008   20.824782   27.722282   18.576008
  48 H     1.0000    0     1.008   18.198063   27.967947   17.782323
  49 O     8.0000    0    15.999   20.730296   12.491090   17.347686
  50 H     1.0000    0     1.008   21.353905   11.036001   16.421720
  51 H     1.0000    0     1.008   19.256309   11.905275   18.292549
  52 O     8.0000    0    15.999   15.174501   26.626241   22.223179
  53 H     1.0000    0     1.008   13.662720   26.437269   21.127138
  54 H     1.0000    0     1.008   16.440617   27.495515   21.372803
  55 O     8.0000    0    15.999   23.640474   10.790336   22.223179
  56 H     1.0000    0     1.008   22.771200   11.791891   20.957063
  57 H     1.0000    0     1.008   23.073556   11.357254   23.905036
  58 O     8.0000    0    15.999   14.248535   17.517761   12.717857
  59 H     1.0000    0     1.008   15.892597   16.742974   12.831240
  60 H     1.0000    0     1.008   13.643823   16.931946   11.130487
  61 O     8.0000    0    15.999   19.804330    8.976199   28.043536
  62 H     1.0000    0     1.008   18.557111    9.562014   26.871906
  63 H     1.0000    0     1.008   19.879919   10.261213   29.347447
  64 O     8.0000    0    15.999   22.714508   27.382132   13.624925
  65 H     1.0000    0     1.008   21.240522   28.440378   13.870590
  66 H     1.0000    0     1.008   24.075111   28.062433   14.702069
  67 O     8.0000    0    15.999    7.993542   20.881474   21.637364
  68 H     1.0000    0     1.008    7.804569   19.086234   22.053104
  69 H     1.0000    0     1.008    9.769884   21.240522   22.260974
  70 O     8.0000    0    15.999   22.204282   12.623371   31.728502
  71 H     1.0000    0     1.008   23.168042   12.661165   33.145796
  72 H     1.0000    0     1.008   21.032652   13.927282   32.049755
  73 O     8.0000    0    15.999   27.986844   18.179165   21.051549
  74 H     1.0000    0     1.008   27.401029   16.554001   20.579118
  75 H     1.0000    0     1.008   29.328550   17.971296   22.279871
  76 O     8.0000    0    15.999   25.038871   21.750748   10.204521
  77 H     1.0000    0     1.008   25.983734   22.355460   11.602918
  78 H     1.0000    0     1.008   26.210501   21.183830    8.919507
  79 O     8.0000    0    15.999   28.175817   24.112905   14.116254
  80 H     1.0000    0     1.008   27.949050   25.473508   15.325679
  81 H     1.0000    0     1.008   29.290755   22.827892   14.777658
  82 O     8.0000    0    15.999   21.750748   23.545988   28.440378
  83 H     1.0000    0     1.008   20.900371   24.944385   27.665591
  84 H     1.0000    0     1.008   20.314556   22.506638   28.704940
  85 O     8.0000    0    15.999   16.421720    8.333692   12.793446
  86 H     1.0000    0     1.008   15.306782    9.373042   13.795001
  87 H     1.0000    0     1.008   18.084679    9.032891   13.020213
  88 O     8.0000    0    15.999   28.799426   13.700514   26.304988
  89 H     1.0000    0     1.008   28.402584   12.547782   24.925488
  90 H     1.0000    0     1.008   27.306543   14.210741   27.306543
  91 O     8.0000    0    15.999   30.235618   27.495515   22.714508
  92 H     1.0000    0     1.008   31.709605   27.306543   23.716063
  93 H     1.0000    0     1.008   29.744289   25.945940   22.128693
  94 O     8.0000    0    15.999   17.593350   20.333453   29.687598
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  96 H     1.0000    0     1.008   15.817008   20.390145   29.952159
  97 O     8.0000    0    15.999   24.849899   19.048439   29.290755
  98 H     1.0000    0     1.008   23.999522   20.560220   29.876570
  99 H     1.0000    0     1.008   26.437269   19.086234   30.178926
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 257 Q     0.6645    0     0.000   22.412152    6.708528   38.871667
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 503 Q     0.6645    0     0.000   32.408803   32.144242   17.328789
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 505 Q     0.6645    0     0.000   26.021529    3.703863   26.493960
 506 Q     0.6645    0     0.000   28.270303    2.116493   26.134912
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 509 Q     0.6645    0     0.000   13.020213   26.040426   15.892597
 510 Q    -1.3290    0     0.000   11.867480   25.114460   15.306782
 511 Q     0.6645    0     0.000   38.077982   31.728502   21.901926
 512 Q     0.6645    0     0.000   35.942591   31.407248   24.094008
 513 Q    -1.3290    0     0.000   37.227605   30.972611   23.111351
 514 Q     0.6645    0     0.000   17.083124    3.118048   28.232508
 515 Q     0.6645    0     0.000   14.154049    2.437747   28.194714
 516 Q    -1.3290    0     0.000   15.533549    3.212534   28.648248
 517 Q     0.6645    0     0.000   24.831001   32.446598    9.297453
 518 Q     0.6645    0     0.000   24.736515   29.706495   10.639158
 519 Q    -1.3290    0     0.000   25.379022   31.085995   10.072240
 520 Q     0.6645    0     0.000   19.558665   14.891042    3.684966
 521 Q     0.6645    0     0.000   20.598015   12.453295    3.174740
 522 Q    -1.3290    0     0.000   20.616912   13.832795    3.855041
 523 Q     0.6645    0     0.000   22.431049   36.358331    1.341706
 524 Q     0.6645    0     0.000   23.791652   35.753618    3.892836
 525 Q    -1.3290    0     0.000   23.432604   35.545749    2.286569
 526 Q     0.6645    0     0.000   21.335008    3.344815   26.985289
 527 Q     0.6645    0     0.000   21.108241    6.292788   27.041981
 528 Q    -1.3290    0     0.000   21.864131    4.856596   26.890803
 529 Q     0.6645    0     0.000   32.484392   34.052865   23.527090
 530 Q     0.6645    0     0.000   33.618228   35.432365   25.567995
 531 Q    -1.3290    0     0.000   33.372564   34.128454   24.755412
 532 Q     0.6645    0     0.000   21.505083   27.098673   34.563091
 533 Q     0.6645    0     0.000   20.805885   25.038871   32.427700
 534 Q    -1.3290    0     0.000   21.013755   26.550652   33.108002
 535 Q     0.6645    0     0.000   23.054659    6.973089   22.166488
 536 Q     0.6645    0     0.000   22.128693    4.497548   23.243631
 537 Q    -1.3290    0     0.000   22.695611    5.461309   22.109796
 538 Q     0.6645    0     0.000   24.339673   28.931707    4.667624
 539 Q     0.6645    0     0.000   26.588447   28.553762    6.651836
 540 Q    -1.3290    0     0.000   25.870351   28.553762    5.234541
 541 Q     0.6645    0     0.000   32.673365   37.322091   15.930391
 542 Q     0.6645    0     0.000   30.991509   39.362995   15.080015
 543 Q    -1.3290    0     0.000   32.333214   38.626002   15.136706
 544 Q     0.6645    0     0.000   10.128932   15.684727    9.826576
 545 Q     0.6645    0     0.000    8.484870   17.876809    9.562014
 546 Q    -1.3290    0     0.000    8.787227   16.402823   10.053343
 547 Q     0.6645    0     0.000   31.161584   10.261213   14.078460
 548 Q     0.6645    0     0.000   30.651358    7.558905   15.061117
 549 Q    -1.3290    0     0.000   30.311207    9.089583   14.739864
 550 Q     0.6645    0     0.000   18.141371   19.124028   39.022845
 551 Q     0.6645    0     0.000   15.401268   18.519316   38.172468
 552 Q    -1.3290    0     0.000   16.988638   18.254754   38.361441
 553 Q     0.6645    0     0.000   15.779213    6.840809   36.925249
 554 Q     0.6645    0     0.000   18.689391    7.388829   37.359886
 555 Q    -1.3290    0     0.000   17.158713    6.935295   37.756728
 556 Q     0.6645    0     0.000   21.788542   28.402584   39.041742
 557 Q     0.6645    0     0.000   24.547542   28.383687   37.775625
 558 Q    -1.3290    0     0.000   22.997967   28.005741   38.002393
 559 Q     0.6645    0     0.000   30.443488   16.686282    9.051788
 560 Q     0.6645    0     0.000   27.930152   15.287884    9.335247
 561 Q    -1.3290    0     0.000   29.120680   16.270542    9.845473
 562 Q     0.6645    0     0.000   29.574214   22.034207    1.020452
 563 Q     0.6645    0     0.000   29.441933   19.237412    0.188973
 564 Q    -1.3290    0     0.000   29.460830   20.446837    1.266117
 565 Q     0.6645    0     0.000   29.574214    6.821911   33.278077
 566 Q     0.6645    0     0.000   26.701830    6.160507   33.164694
 567 Q    -1.3290    0     0.000   28.138022    6.292788   33.844995
 568 Q     0.6645    0     0.000   19.501974   37.945701   12.321014
 569 Q     0.6645    0     0.000   21.675159   37.851214   14.135151
 570 Q    -1.3290    0     0.000   20.409042   37.265399   13.473747
 571 Q     0.6645    0     0.000   17.857912   16.365028   34.411913
 572 Q     0.6645    0     0.000   17.820117   17.328789   31.728502
 573 Q    -1.3290    0     0.000   18.424830   16.535104   32.937927
 574 Q     0.6645    0     0.000   28.667145    6.670733   24.831001
 575 Q     0.6645    0     0.000   26.758522    8.314795   23.451501
 576 Q    -1.3290    0     0.000   28.156919    7.974644   24.112905
 577 Q     0.6645    0     0.000   13.851693   38.588208   16.157158
 578 Q     0.6645    0     0.000   11.243870   37.359886   16.402823
 579 Q    -1.3290    0     0.000   12.321014   38.361441   15.779213
 580 Q     0.6645    0     0.000   10.242316   29.971056   20.390145
 581 Q     0.6645    0     0.000   10.110035   32.371009   21.807440
 582 Q    -1.3290    0     0.000   10.714747   31.426146   20.711398
 583 Q     0.6645    0     0.000   12.887932   15.646932    5.706973
 584 Q     0.6645    0     0.000   15.042220   16.931946    7.124268
 585 Q    -1.3290    0     0.000   13.643823   16.100467    6.991987
 586 Q     0.6645    0     0.000   18.273652   37.662242   16.138261
 587 Q     0.6645    0     0.000   17.347686   36.641790   18.783878
 588 Q    -1.3290    0     0.000   17.555556   37.718934   17.631145
 589 Q     0.6645    0     0.000    9.713192    8.692740   23.092453
 590 Q     0.6645    0     0.000    8.806124    9.165172   25.813659
 591 Q    -1.3290    0     0.000    8.825021    9.335247   24.226289
 592 Q     0.6645    0     0.000   14.513097    4.421959   17.801220
 593 Q     0.6645    0     0.000   12.963521    4.573137   20.182275
 594 Q    -1.3290    0     0.000   14.172946    5.007774   19.237412
 595 Q     0.6645    0     0.000   16.119364    8.447076   20.144481
 596 Q     0.6645    0     0.000   16.270542   10.431288   22.336563
 597 Q    -1.3290    0     0.000   16.629590    9.769884   20.957063
 598 Q     0.6645    0     0.000   18.103576   35.016625    5.196747
 599 Q     0.6645    0     0.000   16.894152   36.603995    7.540007
 600 Q    -1.3290    0     0.000   17.839015   35.507954    6.765220
 601 Q     0.6645    0     0.000   27.438823   15.703624    4.044014
 602 Q     0.6645    0     0.000   27.911255   13.322569    5.499103
 603 Q    -1.3290    0     0.000   28.100228   14.305227    4.289678
 604 Q     0.6645    0     0.000   13.889487   11.357254   35.696927
 605 Q     0.6645    0     0.000   16.591795   10.771439   35.243392
 606 Q    -1.3290    0     0.000   15.098912   10.582466   35.092214
 607 Q     0.6645    0     0.000   30.292310   15.760316   37.907906
 608 Q     0.6645    0     0.000   29.082885   18.481522   37.700036
 609 Q    -1.3290    0     0.000   30.084440   17.309891   38.323646
 610 Q     0.6645    0     0.000   14.531994    2.796795   13.738309
 611 Q     0.6645    0     0.000   16.308337    5.177850   13.851693
 612 Q    -1.3290    0     0.000   15.798110    3.666069   14.154049
 613 Q     0.6645    0     0.000   38.663797   14.078460   12.056453
 614 Q     0.6645    0     0.000   36.358331   15.212295   13.813898
 615 Q    -1.3290    0     0.000   37.454372   14.097357   13.133597
 616 Q     0.6645    0     0.000   30.330104   33.448153   28.837221
 617 Q     0.6645    0     0.000   28.062433   33.334769   30.897022
 618 Q    -1.3290    0     0.000   29.574214   33.561536   30.330104
 619 Q     0.6645    0     0.000   24.131803   19.218515    4.346370
 620 Q     0.6645    0     0.000   26.909700   19.445282    3.590480
 621 Q    -1.3290    0     0.000   25.681378   18.916159    4.440856

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.136177802987     0.00000000     0.00000000
 H      1   2   0     1.114001795331   109.75468571     0.00000000
 C      1   2   3     1.554766863552   117.77550630   242.85135438
 H      4   1   2     1.084527546907   104.38815054   163.32044376
 H      4   1   2     1.064753492598   120.09909333   281.79686279
 C      4   1   2     1.559519156663   110.77917668    45.84033617
 H      7   4   1     1.104988687725   106.88426429   310.93825773
 H      7   4   1     1.064377752492   112.48046430   191.05514047
 C      7   4   1     1.556309737809   118.59380147    70.63236090
 H     10   7   4     1.054229576515   107.55968167   332.00799080
 H     10   7   4     1.094577544078   114.76527573   206.74553760
 O     10   7   4     1.452377361432   108.65191046    87.14997402
 H     13  10   7     0.975756117070   119.77695666   120.33863891
 O      1   2   3     1.489630826749   108.50951287   111.19972694
 H     15   1   2     0.912852671574   109.56191683    61.49009269
 O      5   4   1     2.715621475832   122.42537131   191.95409401
 H     17   5   4     1.003593543224    64.21798359    77.06668910
 H     17   5   4     0.986052736926    62.04665402   304.72554231
 O     16  15   1     2.135813662284   145.92856072   104.92942051
 H     20  16  15     0.938136450630   101.76945707   114.70565841
 H     20  16  15     0.950157881618    80.95602947    14.46445583
 O      8   7   4     3.280442043384   148.57892877   199.10395342
 H     23   8   7     0.935147047260   146.26695573    66.90715629
 H     23   8   7     0.976422039899    57.24347284   143.10009315
 O     12  10   7     2.478346222786   136.18628895   326.42552777
 H     26  12  10     0.958018788960    95.74571343    57.47695420
 H     26  12  10     0.967160793250   100.18627999   304.42438609
 O      3   1   2     2.649452773687   122.71115011    33.82815032
 H     29   3   1     0.970154626851    59.41111696   179.84828016
 H     29   3   1     0.970206163658    88.39939800   286.21114474
 O     24  23   8     2.076559654814   173.76446195   319.60006660
 H     32  24  23     0.976985158536    90.79079165   279.12431315
 H     32  24  23     0.984682690007   147.28542055   160.73630320
 O     26  12  10     3.058529058224    67.98820445   190.21622976
 H     35  26  12     0.949157521173    79.51474190   249.38440120
 H     35  26  12     0.993780659904    43.75627855   114.98654029
 O     16  15   1     3.165390971112   112.56488756   258.12819705
 H     38  16  15     0.977547952788    57.84135856   347.44674373
 H     38  16  15     0.992169340385   149.67168415   295.01482551
 O     39  38  16     1.827949671080   152.27811694   171.83663812
 H     41  39  38     0.974935895329   112.73359281   221.21835082
 H     41  39  38     0.981121806913   105.36821379   321.01643128
 O     19  17   5     3.222204214509   101.36671605   143.70447357
 H     44  19  17     0.989595877113    69.81427207    53.00230854
 H     44  19  17     0.972985097522    37.55661280   226.12102485
 O     13  10   7     2.962920856182    98.68225394   217.09036869
 H     47  13  10     0.948156105291    25.13482679   181.16195051
 H     47  13  10     0.984073168011    83.35896721   306.32152608
 O     25  23   8     1.838178446180   157.91113948   267.15653688
 H     50  25  23     0.970515327030    97.75416797   308.34822730
 H     50  25  23     0.976985158536    98.41462326   200.65767464
 O     30  29   3     2.068961091949   149.89189214   163.00227973
 H     53  30  29     0.993176721435    83.61266152   333.12718105
 H     53  30  29     0.928977932999   132.69448755   221.22369529
 O     20  16  15     3.101805925586    99.95786454   230.03158270
 H     56  20  16     0.970257697728    99.89943165    22.63517581
 H     56  20  16     0.985951317257    23.07254450   269.01193802
 O     36  35  26     2.725967718077   148.91791914    44.40219765
 H     59  36  35     0.963638936532   101.78930073   309.39152773
 H     59  36  35     0.950841732361    94.37000505   205.41754430
 O     21  20  16     2.828851357000   123.25807557    85.26764591
 H     62  21  20     0.957131129992    96.10173118   306.31414031
 H     62  21  20     0.969587541174    49.34924534   201.48853985
 O     14  13  10     1.762101018671   155.78522057   105.72644858
 H     65  14  13     0.968968523741   110.20825286   332.45191998
 H     65  14  13     0.986356933366    82.02301151    78.13357606
 O     31  29   3     2.825278747310    90.66889376   173.16522685
 H     68  31  29     0.980255068847    96.02931240   264.63448488
 H     68  31  29     1.014199191481    25.37261314     9.34048842
 O     21  20  16     1.903969537571   159.13956740   246.28246461
 H     71  21  20     0.907193474403   137.12444600   337.06989698
 H     71  21  20     0.943080060228    92.89857931    87.88594357
 O     46  44  19     2.021534070947   141.63451422   284.02953919
 H     74  46  44     0.947734139936   104.18523207   248.33884187
 H     74  46  44     0.968865315717   110.96561707     4.65360691
 O     28  26  12     1.846672683504   163.50223066   252.46823660
 H     77  28  26     0.948683298051   106.03092367   134.60416320
 H     77  28  26     0.967884290605   130.88044626   267.61568552
 O     78  77  28     1.994843352246   169.67000258   210.29608189
 H     80  78  77     0.970772887961   135.51528647    88.81425538
 H     80  78  77     0.965919251283   105.57931023   233.43971334
 O      5   4   1     3.451506917275   133.10068105    34.81562176
 H     83   5   4     0.958227530391    87.82879786   241.09538307
 H     83   5   4     0.948525170989    90.75606890   338.81214009
 O     24  23   8     3.215540390043   109.17774640   113.47075885
 H     86  24  23     0.965142476529    83.51153958    18.03295999
 H     86  24  23     0.962133046933    41.62568508   255.39555701
 O     20  16  15     3.004812806149   145.18426764   311.72937003
 H     89  20  16     0.974217634823    86.08830739   268.48976808
 H     89  20  16     0.988888264669    29.27586446   108.00041328
 O     17   5   4     2.954420416935   138.54056853   201.03645634
 H     92  17   5     0.948314293892   130.76486294    81.32043725
 H     92  17   5     0.914385039248    24.35846913   112.92790212
 O     85  83   5     1.914810695604   172.26021469   137.67388436
 H     95  85  83     0.966333275842    94.76479719   232.86905626
 H     95  85  83     0.950841732361   139.86197733   115.96963197
 O     22  20  16     1.981136037732   173.11052263   139.53026285
 H     98  22  20     0.968813707583   133.30300849   240.30322730
 H     98  22  20     0.962756459340   121.45109687    42.10200297
 O     31  29   3     1.702086954301   162.61057693   298.13043470
 H    101  31  29     0.956974398822   116.04531150   313.44559038
 H    101  31  29     0.983158176490   137.36965324   172.86867956
 O     26  12  10     3.057270024057   138.80771623   165.55758710
 H    104  26  12     0.972882315596    14.98622081     9.72622204
 H    104  26  12     0.981274681218    97.80868125   124.78923197
 O     81  80  78     1.841140950606   166.95439539   292.33618013
 H    107  81  80     0.939095309327    70.56868902   184.52749378
 H    107  81  80     0.978570385818    90.89683050   286.27445514
 Q     54  53  30     2.405576853896   131.17079698    76.84265992
 Q    110  54  53     1.614280025274    74.25425898   201.05602079
 Q    110  54  53     0.856095789033    55.57623957   184.06458722
 Q     99  98  22     2.462925090213   121.36655118   108.76765644
 Q    113  99  98     1.530588122259    76.10302798   266.53059068
 Q    114 113  99     0.843326745692    24.98416837   244.17169974
 Q     84  83   5     2.477761086142   111.50080937   206.62307501
 Q    116  84  83     1.543146136955   103.41541863   138.67947846
 Q    117 116  84     0.839404550857    25.79028376    42.57060075
 Q     87  86  24     2.842287810902   178.03525798   344.29721509
 Q    119  87  86     1.530424777635    66.43853564    36.91998758
 Q    120 119  87     0.826075057123    23.77009328    12.43473314
 Q     93  92  17     3.803130289643   102.00086773   280.64864892
 Q    122  93  92     1.543826415113   103.21971534   202.32568328
 Q    122  93  92     0.825166649835   126.27813307   191.03875091
 Q    100  98  22     2.198726904370   134.47299703   311.69704339
 Q    125 100  98     1.589654050415    66.28019746   169.85305773
 Q    126 125 100     0.850940655980    23.88038742   300.19846094
 Q     97  95  85     4.999639987039   132.07209061   239.45457098
 Q    128  97  95     1.503861695769   116.99445109    20.70598426
 Q    128  97  95     0.832406150866    96.54820400    37.83598699
 Q     93  92  17     2.859580388798   158.56415994    25.44525235
 Q    131  93  92     1.598686961228    66.09636304   316.11681156
 Q    131  93  92     0.848233458430    46.57378451   329.73141128
 Q     51  50  25     4.459327303529   146.63145645   182.16158736
 Q    134  51  50     1.505024916737    49.65592818    65.73982326
 Q    135 134  51     0.835463942968    26.81334719    30.52603111
 Q     69  68  31     4.766319334665   113.21495972   217.38180930
 Q    137  69  68     1.504061168969    64.26745046   147.55859246
 Q    137  69  68     0.833906469576    73.07052425   119.57557366
 Q    117 116  84     3.482097069296   128.32159145    74.08075095
 Q    140 117 116     1.569267344973    23.45339109    48.70839811
 Q    141 140 117     0.856562899033    24.20521312    70.63834333
 Q    112 110  54     5.034093761542   123.35560705   264.14556493
 Q    143 112 110     1.631073266288    47.10364394    18.56034342
 Q    144 143 112     0.875556965594    21.92587524   201.66523781
 Q     69  68  31     2.370949177018   149.61470788   347.84565803
 Q    146  69  68     1.637375949500    64.39861348   137.59203953
 Q    147 146  69     0.880056816348    21.91034578   307.06336100
 Q     97  95  85     2.956568957423   127.19829449   355.02747606
 Q    149  97  95     1.533753565603   134.26703788    29.69338469
 Q    150 149  97     0.830782763423    23.35667224   161.99693879
 Q    151 150 149     2.034551547639    78.22609584   145.34455483
 Q    152 151 150     1.454682095855   168.02322696   162.33308569
 Q    153 152 151     0.805294977012    27.60438869   136.62065227
 Q     79  77  28     4.664225552008   117.77890894   134.81741188
 Q    155  79  77     1.481553239003   130.29445112   165.62492461
 Q    156 155  79     0.819634064690    26.48381531    63.77642570
 Q    136 135 134     2.469838051371   102.61906382   119.13599455
 Q    158 136 135     1.517168415173   129.04596870   359.90408171
 Q    158 136 135     0.824257241400   151.03863018   338.63318009
 Q     44  19  17     5.484933910267   168.24624830   261.88266728
 Q    161  44  46     1.466321929182     5.04670445   107.43023821
 Q    162 161  44     0.813941029805    27.73271226   221.84528840
 Q     66  65  14     3.537414309916    97.21688947   212.70517622
 Q    164  66  65     1.474516870029    49.25695825   192.98700380
 Q    165 164  66     0.806783738061    25.95821724   314.17576480
 Q    143 112 110     2.343202936154    97.74564441   255.63019856
 Q    167 143 112     1.511323922923    97.48307046   271.82806698
 Q    167 143 112     0.812957563468    74.39912462   261.48476534
 Q     86  24  23     2.314000864304   119.13520006   136.99359338
 Q    170  86  24     1.582561215246   142.98592223     5.79352274
 Q    171 170  86     0.857554662981    22.86426578   181.51459441
 Q     35  26  12     1.948589233266   114.03077566    25.76341851
 Q    173  35  26     1.476143624449   149.58299039   149.40145652
 Q    173  35  26     0.795172937165   175.74766505   215.35801323
 Q    126 125 100     3.057139185579   134.00661582   207.59630826
 Q    176 126 125     1.568598100216    90.63445253   185.88967324
 Q    176 126 125     0.845340168216   105.40499797   203.28773903
 Q    162 161 163     2.421260002561    95.67697798    80.53611469
 Q    179 162 161     1.616322987524    76.36742671    66.65482916
 Q    179 162 161     0.865621164251    97.20316436    62.39516457
 Q    119  87  86     5.829451089082    88.31397420   210.95921351
 Q    182 119  87     1.523187447427   105.35205115    67.63338533
 Q    182 119  87     0.840832920383    87.59950241    47.17110207
 Q    171 170  86     3.067523431043   100.20880714   292.92455291
 Q    185 171 170     1.603402631905    54.64686195    81.28610219
 Q    186 185 171     0.862902080192    21.81492913    32.89920328
 Q    183 182 119     4.422759319701   103.66581319   101.67218767
 Q    188 183 182     1.514793715329    69.53138856   273.49849030
 Q    189 188 183     0.847938677028    28.45308708    54.04649239
 Q    128  97  95     3.701161979703    72.66097131   157.22983017
 Q    191 128  97     1.558075736285    64.05913515    82.77674098
 Q    191 128  97     0.853111950450    59.63164506    55.55208721
 Q    116  84  83     3.692709032675   138.71893739   247.85082743
 Q    194 116  84     1.474923726841    94.63904417   186.11885272
 Q    194 116  84     0.820792300159   109.12640544   208.59684582
 Q    196 194 116     2.411203019242   121.46689145    64.25057081
 Q    197 196 194     1.603683260498   149.09508212   324.22711264
 Q    197 196 194     0.862612311528   165.02541624   281.77449459
 Q    147 146  69     2.615989296614   153.31103362   333.24686190
 Q    200 147 146     1.598780785474    59.43041752   164.09974404
 Q    201 200 147     0.848822714116    22.40933442    87.61458955
 Q    162 161 163     2.300326063844   128.54226294   207.46252677
 Q    203 162 161     1.533134045020    75.76694303   206.90269929
 Q    204 203 162     0.839583229942    26.24485508    27.72347267
 Q    109 107  81     4.012954024157   117.11465827   185.41093838
 Q    206 109 107     1.513836186646   102.85903255   145.54016452
 Q    206 109 107     0.816088230524    88.21869176   165.58325054
 Q     68  31  29     3.152602099853    98.79582274   179.25322914
 Q    209  68  31     1.535545505675    28.55506635   273.92007293
 Q    210 209  68     0.839344982710    24.63960606   220.76686308
 Q     75  74  46     2.828816006742   115.23308103    56.79058172
 Q    212  75  74     1.449275681159   165.50290079    28.82372522
 Q    212  75  74     0.803118920210   138.00630826    19.71179593
 Q    109 107  81     3.394981590524   149.93335092   293.64164812
 Q    215 109 107     1.516871781002   107.92911182   300.47616706
 Q    216 215 109     0.818535277187    25.59220750   116.55227851
 Q    198 197 196     3.316896139465   121.83916989   256.96066665
 Q    218 198 197     1.547223319369    71.49059149    56.70566644
 Q    219 218 198     0.823528991597    22.94145276   272.88813282
 Q    190 189 188     3.161581882539   104.99006043   170.95652692
 Q    221 190 189     1.568088007734    36.42283044   210.43220945
 Q    222 221 190     0.851469318296    23.60086974   222.01306269
 Q    140 117 116     2.667451967703   142.72222157   296.88719643
 Q    224 140 117     1.531045394494    69.13475295   302.08217172
 Q    225 224 140     0.839285410334    24.93567599   337.67425514
 Q    135 134  51     4.564756291414   130.67840985   196.77766311
 Q    227 135 134     1.504061168969   141.05002263    22.41306447
 Q    228 227 135     0.822070556583    25.55339230    74.64672417
 Q    165 164  66     5.207705828866   117.88933804   153.92369379
 Q    230 165 164     1.539642815721    54.61210064   137.50047060
 Q    231 230 165     0.837436564762    24.61349796    52.20050673
 Q    128  97  95     2.746452257004   103.42662327   288.32496493
 Q    233 128  97     1.558011553231   132.87427696   106.19424417
 Q    233 128  97     0.852994724485   156.18276298    95.12647119
 Q     76  74  46     2.274137199027   155.22259074   317.71487641
 Q    236  76  74     1.581486642372    75.13432963   224.35128722
 Q    236  76  74     0.843919427434    60.43321650   204.82092463
 Q    107  81  80     3.227537761204   139.58916138    13.34684585
 Q    239 107  81     1.601155832516    34.52371371   142.06369262
 Q    239 107  81     0.874070935336    57.74947848   132.00844069
 Q    239 107  81     4.986551914901   117.36397210   301.96588837
 Q    242 239 107     1.615363736129    92.04470618    40.50641762
 Q    242 239 107     0.855160803592    72.83219156    26.10305838
 Q    168 167 143     4.108284313433   127.58416365   115.02002373
 Q    245 168 167     1.596778005861    98.68521181   142.35209103
 Q    245 168 167     0.864060183089   123.38261653   140.19634055
 Q    231 230 165     1.989648210112   154.23055754   173.67782441
 Q    248 231 230     1.541071056116    99.98219894   117.53275714
 Q    249 248 231     0.832646383527    25.18368062    27.71508650
 Q     89  20  16     3.267323063304   110.12581837   164.19786042
 Q    251  89  20     1.433806123575    16.18663875   321.88627057
 Q    251  89  20     0.802558409089    44.99344392   316.74694256
 Q    110  54  53     2.412840649525   135.44509004   339.79805293
 Q    254 110  54     1.458698049632    68.22048472    29.49635933
 Q    254 110  54     0.816210757096    52.68629726    55.11017919
 Q     72  71  21     3.567029576552   104.65502664   224.33503822
 Q    257  72  71     1.505091359353   113.45850440   210.01626543
 Q    258 257  72     0.841130192063    26.54733093    25.09174069
 Q    258 257  72     4.624435100637   121.13775209   324.75035653
 Q    260 258 257     1.520427571442    45.29600565    13.65257467
 Q    261 260 258     0.834026378480    25.19894981   311.86480399
 Q    244 242 239     2.382120903733   113.72437974   292.64668718
 Q    263 244 242     1.478715658942    95.62232988   197.53763701
 Q    264 263 244     0.814002456999    27.24901595   156.94774811
 Q    239 107  81     2.176235281398    77.51542525   332.56915967
 Q    266 239 107     1.585875152715    96.94982339   230.84821924
 Q    267 266 239     0.865390085453    24.64371110    25.82273779
 Q    245 168 167     2.240200883849    82.10222923   306.42447237
 Q    269 245 168     1.588238017427    66.25284185    49.64725684
 Q    269 245 168     0.853814968245    50.16680133    27.60540108
 Q    203 162 161     3.117867861215   147.15374606   349.01342651
 Q    272 203 162     1.531371933921    79.05793389   237.35735705
 Q    272 203 162     0.835104783845    99.19799237   253.33120005
 Q    119  87  86     2.202021798257   159.30160250   151.26241331
 Q    275 119  87     1.564129150678    95.69027531    82.52014374
 Q    275 119  87     0.851116913238    74.45723932    92.33631693
 Q     35  26  12     2.165132790385   162.06417647   234.68034226
 Q    278  35  26     1.560704968916   158.64363567   318.85641649
 Q    278  35  26     0.846167832052   136.39408484   298.31485514
 Q    267 266 239     3.203763411989    81.46904673   264.38943095
 Q    281 267 266     1.526073392731   126.55549715   352.28802938
 Q    281 267 266     0.821827232452   104.04113899   342.48152470
 Q    154 153 152     1.983859874084   111.68824290   256.70727144
 Q    284 154 153     1.527023248022   161.97365468   108.03308255
 Q    285 284 154     0.824257241400    23.80260653   178.85972370
 Q    135 134  51     2.515392613490    91.36224928   214.14122140
 Q    287 135 134     1.620462896829   108.23687025   295.15284462
 Q    287 135 134     0.868216562846   121.86726753   316.50410953
 Q    168 167 143     2.208279873567   108.92086050   149.92959936
 Q    290 168 167     1.530555454729    67.17723127   124.12423605
 Q    291 290 168     0.830120473184    25.76847243    48.04910701
 Q    261 260 258     3.407565113098    84.34302295   106.68257511
 Q    293 261 260     1.501099596962    73.84392239   271.13206662
 Q    293 261 260     0.809135340966    69.63937861   243.28875048
 Q    236  76  74     2.109312684265    82.75432981    50.41783427
 Q    296 236  76     1.477024035011    78.76134360   264.42625656
 Q    296 236  76     0.795235814083    68.64565619   239.00064866
 Q    166 165 164     1.906567596494    91.34108235   266.45073876
 Q    299 166 165     1.541849538703   154.64634751   265.79024630
 Q    300 299 166     0.853404944912    25.71575856   167.14112469
 Q     92  17   5     1.992234925906   120.90281102   311.13414528
 Q    302  92  17     1.599687469476   130.27905202   344.41197539
 Q    303 302  92     0.865794432877    23.36775261   162.83320140
 Q     90  89  20     2.264928254934   119.46274806   198.09826752
 Q    305  90  89     1.553093686807    87.17612851   275.11184517
 Q    305  90  89     0.851469318296   101.02486820   296.43774003
 Q    115 114 113     3.574059316799   111.75619930   231.43411096
 Q    308 115 114     1.552224210609     4.66031756   219.88379996
 Q    308 115 114     0.846994687114    19.74645657    22.41179611
 Q    119  87  86     3.411421990901    73.42037079   166.40404175
 Q    311 119  87     1.502597750564    53.14263417   123.16587506
 Q    312 311 119     0.827405583738    26.22331332   220.05413693
 Q    266 239 107     2.373983993206   161.43824425   329.23178421
 Q    314 266 239     1.533297101021   127.64287976    10.75456814
 Q    314 266 239     0.839523674473   142.56778528   343.25219115
 Q    202 201 200     2.026844838659   112.39979663   191.42701165
 Q    317 202 201     1.638780034050   137.18673575   129.87457838
 Q    317 202 201     0.875956619930   159.31701834   131.54496893
 Q    236  76  74     3.168185600624   160.72212773   313.90079026
 Q    320 236  76     1.497631463345    72.09921099   105.38907220
 Q    320 236  76     0.830000000000    98.18775616   100.77875564
 Q    106 104  26     3.917588543990    99.24650473   162.68982190
 Q    323 106 104     1.593047394147    90.87036247   324.99919658
 Q    323 106 104     0.839583229942    69.17944696   331.91290965
 Q    163 162 161     1.906567596494   121.58097481   221.66714922
 Q    326 163 162     1.721540008248   155.33616124   225.60085793
 Q    327 326 163     0.904267659490    19.48246932   232.41289848
 Q    125 100  98     2.391526709029   139.28148130   349.32970012
 Q    329 125 100     1.558845726812    65.46596601   127.45898130
 Q    330 329 125     0.848056601885    24.55837427    74.88379583
 Q    211 210 209     2.098332671432   113.58563266   162.42450322
 Q    332 211 210     1.516608057476   149.86364966   333.21983454
 Q    333 332 211     0.837257427557    25.66666484   175.30246840
 Q    113  99  98     2.323187465531   130.64718082    47.23124648
 Q    335 113  99     1.489597261007    68.57683807   257.32251157
 Q    336 335 113     0.815659242576    25.59235086    84.48558453
 Q     34  32  24     2.784115658517   146.95433996   254.23349675
 Q    338  34  32     1.442428507760    59.47875508   110.81057804
 Q    339 338  34     0.809753048775    27.80002155     7.60492691
 Q    335 113  99     2.606357611687   120.41027519   127.00133484
 Q    341 335 113     1.490436177768    58.74364426    22.52742229
 Q    341 335 113     0.816455755078    36.69815571    42.82562051
 Q    138 137  69     2.253375246159    74.34605376     0.52845157
 Q    344 138 137     1.438367129769    92.72689053    43.62082906
 Q    345 344 138     0.809320702812    27.50741512    82.65607264
 Q    152 151 150     2.981777993077   106.51376995    39.91088264
 Q    347 152 151     1.564896162689    73.07647157    65.03743863
 Q    348 347 152     0.851645466142    24.57647923   170.88139787
 Q     80  78  77     2.061698329048    79.61037998   320.81349370
 Q    350  80  78     1.584266391741   166.42268449   121.65851297
 Q    351 350  80     0.841070746133    21.96025591    52.61772869
 Q    212  75  74     3.214513960150    96.06649382   218.93771575
 Q    353 212  75     1.678421877836   124.56912831    44.56814687
 Q    354 353 212     0.875042856093    20.52027364   284.47639338
 Q     53  30  29     1.823787268296   113.84953775    93.79357153
 Q    356  53  30     1.589370944745   130.90051003    61.36662233
 Q    356  53  30     0.842080756222   150.14798100    41.00353421
 Q    300 299 166     3.894483277663    81.88044071   259.56289088
 Q    359 300 299     1.590157224931   101.50232391   290.84742903
 Q    360 359 300     0.869770084563    24.20273341   123.08247041
 Q    217 216 215     2.128732016953   108.33762630   231.57016193
 Q    362 217 216     1.442497833621   119.59263958   356.03427992
 Q    363 362 217     0.801186619958    28.04551456   171.17615165
 Q    328 327 326     2.252043516453    91.58983859   237.29371196
 Q    365 328 327     1.479729705048   143.04614981   354.70251556
 Q    366 365 328     0.825893455598    26.88600117   129.29944313
 Q    305  90  89     2.652112365644   155.71025830    33.20992350
 Q    368 305  90     1.565566989943   145.37543317   126.12529196
 Q    368 305  90     0.831925477432   121.90534932   118.76097451
 Q    257  72  71     2.796801744851    78.66200207    42.54829136
 Q    371 257  72     1.543048929879    68.03368797   178.39049057
 Q    371 257  72     0.841961994392    41.96937381   179.85420902
 Q    300 299 166     2.069275235439   107.29853615   157.01429893
 Q    374 300 299     1.603433815285   154.99672346   222.15044591
 Q    374 300 299     0.856854713472   154.79088592   165.99061229
 Q    132 131  93     2.080240370726   162.96833028   196.63188310
 Q    377 132 131     1.664001201923    67.17295529   104.57087829
 Q    378 377 132     0.886002257333    21.51302057   311.27167316
 Q    142 141 140     2.334994646675   101.84078797   255.05620209
 Q    380 142 141     1.610062110603   132.39936720   221.98718851
 Q    380 142 141     0.874585616163   132.77618537   254.41341188
 Q     92  17   5     2.338332739368    71.40878746   358.72370317
 Q    383  92  17     1.569872606296   157.14957838    15.00853472
 Q    383  92  17     0.843504593941   160.51211672    84.27464740
 Q    149  97  95     2.352828085518    53.54368645   243.35878250
 Q    386 149  97     1.497531301843    81.92063200   268.45046212
 Q    386 149  97     0.822253002427    71.32702126   294.43620451
 Q    215 109 107     2.208461002599   104.67395400   122.12630906
 Q    389 215 109     1.461677118929    95.66950215   320.07974266
 Q    390 389 215     0.814186710773    27.18682437   233.36653935
 Q    314 266 239     2.555640819834   103.70088486   176.95497302
 Q    392 314 266     1.484082207966    80.93455781   131.42324988
 Q    392 314 266     0.821218606706    79.20735437   104.06828712
 Q    189 188 183     2.831995762709    74.72611609   246.95763495
 Q    395 189 188     1.557786891715    87.33142474   298.87132392
 Q    396 395 189     0.843919427434    23.30357327   162.13252471
 Q    250 249 248     2.229641226745   117.89605518   124.56424761
 Q    398 250 249     1.540129864654   135.69417620   153.65722550
 Q    399 398 250     0.828794305000    24.44808446   170.73890046
 Q    189 188 183     2.350616940295   129.02855919   272.13824039
 Q    401 189 188     1.602560451278    71.18034438   265.13031483
 Q    401 189 188     0.858020978765    54.44440752   247.56205006
 Q    361 360 359     2.349765945791   143.70848379   184.02319442
 Q    404 361 360     1.550129026888   109.77437796   132.81120635
 Q    404 361 360     0.846226919922   123.84655424   155.17283585
 Q    209  68  31     2.363852787295   133.97442123    59.74838027
 Q    407 209  68     1.602279626033    65.53445231    84.48582749
 Q    407 209  68     0.873384222436    51.48629897    61.82321992
 Q    295 293 261     2.166240983824   117.61265208   316.11448980
 Q    410 295 293     1.544991909364   144.62986185   135.95874325
 Q    410 295 293     0.838570211729   164.82455519   104.90372166
 Q    213 212 214     2.723306813416   150.98896481    92.73879565
 Q    413 213 212     1.542011673108    62.35306150   199.45206692
 Q    414 413 213     0.834086326467    24.34546179   292.11630735
 Q    221 190 189     2.434604690704   140.90252563   340.82112286
 Q    416 221 190     1.568502470511    81.30481457   137.34134330
 Q    417 416 221     0.853756405540    25.00546703   222.49191897
 Q    164  66  65     2.557713822929   156.05019404   316.90651526
 Q    419 164  66     1.520953648209    66.50159545   125.93793255
 Q    420 419 164     0.844926032266    27.63407733   330.17502769
 Q    280 278  35     2.051657866215   108.47717969     7.85413026
 Q    422 280 278     1.562497999999   136.56129016     7.68987113
 Q    423 422 280     0.841189633793    24.03480587   173.81282716
 Q    206 109 107     2.455422570557   131.86495849    21.00962773
 Q    425 206 109     1.651998789346    79.44414199    19.01352097
 Q    426 425 206     0.864233764672    20.84097276   356.75991170
 Q    158 136 135     2.383296037004    65.45433506   148.43156714
 Q    428 158 136     1.572958995015   114.20619136    85.03467051
 Q    428 158 136     0.854341851954   114.63373977   111.06395368
 Q    233 128  97     1.964026476400    60.20525966   257.40798025
 Q    431 233 128     1.604649494438    80.13962569    64.06065900
 Q    431 233 128     0.842080756222    67.46655642    44.80016249
 Q    310 308 115     2.062474242263    93.36705936   252.39195815
 Q    434 310 308     1.487615541731   149.26081692   277.62484186
 Q    434 310 308     0.806783738061   167.51147077   343.15590201
 Q    194 116  84     2.566398254363    55.88068227    48.18679207
 Q    437 194 116     1.448792600754    61.73403015   208.36570648
 Q    437 194 116     0.800624756050    40.23405202   184.52023144
 Q    254 110  54     2.182040329600   115.62661104   224.36777752
 Q    440 254 110     1.547481825418    62.85279172    56.61605701
 Q    441 440 254     0.842674314311    24.74367662    70.30915559
 Q    391 390 389     2.113030998353   102.14332348   132.75407575
 Q    443 391 390     1.517530889307   131.77373018   152.69362608
 Q    443 391 390     0.823953882205   156.91291188   149.58512113
 Q    217 216 215     2.126217298396    92.18650805   148.89384421
 Q    446 217 216     1.607046981267   153.75180639     7.61350299
 Q    447 446 217     0.873784870549    23.26848225   237.25757135
 Q    181 179 162     1.836137249772    90.52992347   257.51810191
 Q    449 181 179     1.625207679037   135.40929731    20.38139291
 Q    450 449 181     0.858428797280    21.80595515   200.48325269
 Q    424 423 422     2.225174150488    86.71680105   209.31276411
 Q    452 424 423     1.548321672005   144.45820187     3.16332533
 Q    452 424 423     0.834745470188   164.55790180    44.45495729
 Q    322 320 236     1.987209098208    88.87442635   102.13848132
 Q    455 322 320     1.490872227926   113.61046790   300.24275781
 Q    455 322 320     0.833366666000   127.69851673   272.06229192
 Q    451 450 449     2.315124186734    94.70456837   157.45716033
 Q    458 451 450     1.492950099635   106.36932884   227.21775494
 Q    458 451 450     0.811295260679   131.28182549   232.14070385
 Q     77  28  26     1.983960685094    86.62478842    19.49117236
 Q    461  77  28     1.577751564727   154.27685160    56.27039232
 Q    461  77  28     0.858661749468   156.41926372   354.15570010
 Q    366 365 328     2.564176280992   146.27623750   199.61647354
 Q    464 366 365     1.553737429555    50.65027469   265.44134647
 Q    464 366 365     0.850999412456    55.96267714   234.88678347
 Q    176 126 125     2.141915030994    76.04361137     9.50650091
 Q    467 176 126     1.611055554598    78.04498027    23.35678179
 Q    467 176 126     0.877040477971    71.33497543    47.93753805
 Q    124 122  93     2.190662000401   116.94448291   253.82578102
 Q    470 124 122     1.544700618243   124.85471558    97.79221462
 Q    470 124 122     0.825893455598   149.24479888   100.27683135
 Q    239 107  81     3.313925165118   156.50392027   222.14127879
 Q    473 239 107     1.556952150838    62.14700093   127.63360904
 Q    474 473 239     0.832826512546    24.87245751    93.21451207
 Q    353 212  75     2.010795862339    46.84167729   341.59379258
 Q    476 353 212     1.545218431161   121.80836950   283.95730400
 Q    476 353 212     0.841546195999   133.02952794   311.81456210
 Q    227 135 134     2.477438192973    53.99001431   263.52947613
 Q    479 227 135     1.559006093638    68.54707152   282.16165244
 Q    479 227 135     0.836480723030    46.62935324   284.31126113
 Q    215 109 107     2.460101623917   141.34770286   188.66831004
 Q    482 215 109     1.599281088489    92.40939661   348.20923886
 Q    483 482 215     0.851469318296    23.38326183   296.35795268
 Q    241 239 107     2.174833326947    90.83190611   169.36179370
 Q    485 241 239     1.469047310334   147.83937922   118.64480477
 Q    486 485 241     0.794732659452    26.65747953   148.47951045
 Q    136 135 134     1.831775095365    86.70356084   185.82284324
 Q    488 136 135     1.602342035896   132.00038156   154.56241416
 Q    488 136 135     0.860987804792   157.11543912   162.75234381
 Q    320 236  76     2.013181561608    60.84458812   300.02149956
 Q    491 320 236     1.552610704588    83.41766992   276.61782329
 Q    492 491 320     0.822739326883    22.53022824   312.36879258
 Q     33  32  24     1.884489320744    77.94240733   100.49615720
 Q    494  33  32     1.674544714243   140.62902338    25.73705598
 Q    494  33  32     0.894706655838   159.31735301     2.32585106
 Q    117 116  84     2.411327435252    93.33088574   190.81161542
 Q    497 117 116     1.492816130674    67.49368554   213.82252457
 Q    497 117 116     0.820975030071    51.80094860   191.39787402
 Q    346 345 344     2.042767730311   100.49007294   189.02276807
 Q    500 346 345     1.578131806916   163.87961517   334.56179383
 Q    501 500 346     0.855920557061    26.06291736   193.04002824
 Q    265 264 263     2.220675572883    97.44425541   104.35165684
 Q    503 265 264     1.555056269078   122.59165115   183.09469467
 Q    504 503 265     0.842496290793    24.57022279   187.02941891
 Q    287 135 134     2.883001907734   124.84477905    98.72071447
 Q    506 287 135     1.468945199795    89.06644391   242.18978540
 Q    506 287 135     0.801623352953   104.86524419   263.27021401
 Q    269 245 168     2.047632779577   106.83105178   320.68103558
 Q    509 269 245     1.490033556669   143.07276289   209.72462725
 Q    509 269 245     0.810493676718   116.98296624   211.18171738
 Q    216 215 109     2.146182657651   134.42358498   251.25194674
 Q    512 216 215     1.628312009413    88.66694505   136.77970426
 Q    512 216 215     0.878692210049    79.46804650   157.78861361
 Q    229 228 227     2.161365309243   102.79847175   120.46482700
 Q    515 229 228     1.591383046284   110.45982494   291.68764342
 Q    515 229 228     0.850470458041   133.00281574   294.84984643
 Q    266 239 107     1.929222641377   120.58127644   112.55838486
 Q    518 266 239     1.615270875117    78.48449712   272.28397866
 Q    519 518 266     0.859360227146    21.83673298   318.00964376
 Q    325 323 106     2.167809954770   110.76246142   320.98222351
 Q    521 325 323     1.428110639972    95.67988954   257.32303858
 Q    521 325 323     0.797057087040   123.19932119   262.17287577
 Q    419 164  66     2.856938921293   125.23431366   278.00384227
 Q    524 419 164     1.563105882530    68.09793694    46.71055436
 Q    524 419 164     0.846049643933    56.82327508    72.55809532
 Q    229 228 227     1.966672316376   123.16319369   193.74433140
 Q    527 229 228     1.564896162689   135.77086598   218.99180996
 Q    527 229 228     0.849058301885   152.54105126   188.45362739
 Q    427 426 425     1.996121238803    78.86691729   116.40018991
 Q    530 427 426     1.435026132166    96.01970368   258.96113403
 Q    530 427 426     0.803118920210   122.24367981   270.81548232
 Q    437 194 116     2.376278603194   103.95202542    45.94692310
 Q    533 437 194     1.613040607052    84.65735810   228.07833599
 Q    533 437 194     0.862902080192    75.58665869   249.42573062
 Q     56  20  16     2.043868880335   127.24349482   246.87129231
 Q    536  56  20     1.510331089530   154.27640480    13.54419635
 Q    536  56  20     0.822800097229   175.20098926    92.84436287
 Q    421 420 419     1.916689854932   122.03823643   237.83083267
 Q    539 421 420     1.599562440169   154.03065587   240.57901132
 Q    540 539 421     0.840773453434    22.80942676   184.01523125
 Q    208 206 109     1.945173514111    91.84829998    98.30688828
 Q    542 208 206     1.470034013212   134.14067792    17.56771744
 Q    543 542 208     0.810617048920    26.48219058   148.84140282
 Q     61  59  36     2.090765410083   133.93705726   242.95826839
 Q    545  61  59     1.456742942320   108.15879783    73.88112806
 Q    545  61  59     0.814186710773   125.43738064    48.18062803
 Q    353 212  75     2.083722630294    58.56094285   172.68986268
 Q    548 353 212     1.545380212116    89.10319990   106.63301794
 Q    548 353 212     0.842258867570    66.11561091    99.92406715
 Q    310 308 115     2.037203966224   117.08347103   174.31673262
 Q    551 310 308     1.551579840034   119.40644764    85.27406332
 Q    551 310 308     0.840357066966   136.44044876   107.36853483
 Q    397 396 395     2.353168077295   104.25202570   111.38195087
 Q    554 397 396     1.583856054066   153.75291929   197.11339143
 Q    554 397 396     0.853814968245   159.51353932   136.81816036
 Q    342 341 335     2.434214452344   114.45966963   195.37082189
 Q    557 342 341     1.606424601405    61.08524946    66.55651385
 Q    558 557 342     0.852525659438    21.34235315    67.82001374
 Q    179 162 161     1.980908882306    66.78000662   268.25509493
 Q    560 179 162     1.529378958924    85.21721503   192.71406795
 Q    560 179 162     0.845458455514    78.20297466   218.59956590
 Q    157 156 155     2.294711310819   104.02158869   214.66145766
 Q    563 157 156     1.545606677004   167.84429466   269.25959486
 Q    563 157 156     0.852115015711   163.84017907   142.27462278
 Q    251  89  20     2.273059612065   138.89085004    29.93820094
 Q    566 251  89     1.560929210438   117.13788036   350.33742711
 Q    567 566 251     0.843860177992    24.21592161   211.28720319
 Q    399 398 250     2.087510479016   120.55058893     3.31973175
 Q    569 399 398     1.498866238195    99.26025536   147.48783829
 Q    570 569 399     0.817006731918    27.01155698   351.14688111
 Q    553 551 310     2.362138861287   117.31501565    81.72792521
 Q    572 553 551     1.508940025316   133.39106714   278.79202085
 Q    573 572 553     0.829698740508    25.56431868   136.27973116
 Q    508 506 287     1.991908632443   100.62824754    89.42944655
 Q    575 508 506     1.519835517416   119.18193262   341.48903120
 Q    575 508 506     0.832706430863   143.16234879   349.16606303
 Q    248 231 230     2.236828111411    86.47286968   289.31921956
 Q    578 248 231     1.530947419084    58.62312529   170.65606532
 Q    578 248 231     0.842911620515    47.39235057   142.50206819
 Q    112 110  54     2.105184077462    90.33699120   281.63929438
 Q    581 112 110     1.476583895348   144.62517052     9.11457890
 Q    581 112 110     0.827224274305   160.15094719    60.11263014
 Q    453 452 424     2.378739161825    83.03214978    66.64564904
 Q    584 453 452     1.524631102923    94.89077916   291.02681472
 Q    584 453 452     0.824621125124   120.92242739   292.77108468
 Q    571 570 569     1.819093180681    97.67542249   252.54880560
 Q    587 571 570     1.578511957509   147.22381516   281.59969951
 Q    588 587 571     0.842080756222    23.85292396   159.07787525
 Q    276 275 119     2.452631240117   152.83898786    19.78478838
 Q    590 276 275     1.538343264684   109.29151941   131.94204056
 Q    590 276 275     0.834565755348    86.63626069   139.38260276
 Q    480 479 227     2.164162655625   111.14353474   190.26309004
 Q    593 480 479     1.505456741325    74.81870201   132.03934178
 Q    593 480 479     0.840297566342    68.23214777   159.38262461
 Q    595 593 480     2.145623452519   114.35772577    94.31259470
 Q    596 595 593     1.566684397063   139.34498386   177.82914742
 Q    597 596 595     0.831564790019    23.01500331   177.83478475
 Q    282 281 267     2.371328741444   146.45745119   202.86848115
 Q    599 282 281     1.628741845720    77.32901454   263.39945682
 Q    600 599 282     0.868619594529    21.57885300   322.42154740
 Q    561 560 179     2.820638225650    86.85060453   223.46343781
 Q    602 561 560     1.497664849023    53.74514211   110.33789471
 Q    602 561 560     0.828854631404    74.67734902    93.90792391
 Q    235 233 128     2.081105475462    97.01498984   265.65393484
 Q    605 235 233     1.482767682410   141.49495732   126.55839117
 Q    606 605 235     0.800312438989    24.53845089   130.44277981
 Q    331 330 329     2.143944961980   125.45254364   180.96948667
 Q    608 331 330     1.579651860379   111.91107301   110.28735707
 Q    608 331 330     0.856095789033   136.75600112   109.13932110
 Q    593 480 479     2.315642459448   120.47755897   348.80006670
 Q    611 593 480     1.573149706798    70.71358295   261.25331410
 Q    611 593 480     0.841961994392    63.76385001   284.64949727
 Q    180 179 162     2.279320074057   139.61448228   346.68256013
 Q    614 180 179     1.647209761991    48.20221780    74.91702009
 Q    614 180 179     0.857088093489    40.35130990   103.25604452
 Q    304 303 302     2.590250953093   129.43100550   180.95072905
 Q    617 304 303     1.622251521805    96.85578140    40.38015094
 Q    618 617 304     0.862786184405    22.38351439   172.58004774
 Q    406 404 361     2.520515820224   116.30482136   164.52361258
 Q    620 406 404     1.528168838839   125.75554435    41.05064768
 Q    620 406 404     0.836958780347   146.07725453    60.54480533

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.147064887085     0.00000000     0.00000000
 H      1   2   0     2.105158305872   109.75468571     0.00000000
 C      1   2   3     2.938083574209   117.77550630   242.85135438
 H      4   1   2     2.049460048348   104.38815054   163.32044376
 H      4   1   2     2.012092501147   120.09909333   281.79686279
 C      4   1   2     2.947064106698   110.77917668    45.84033617
 H      7   4   1     2.088126000881   106.88426429   310.93825773
 H      7   4   1     2.011382455249   112.48046430   191.05514047
 C      7   4   1     2.940999184014   118.59380147    70.63236090
 H     10   7   4     1.992205181894   107.55968167   332.00799080
 H     10   7   4     2.068451790648   114.76527573   206.74553760
 O     10   7   4     2.744595456214   108.65191046    87.14997402
 H     13  10   7     1.843911834761   119.77695666   120.33863891
 O      1   2   3     2.814994303202   108.50951287   111.19972694
 H     15   1   2     1.725041549893   109.56191683    61.49009269
 O      5   4   1     5.131780872718   122.42537131   191.95409401
 H     17   5   4     1.896516946464    64.21798359    77.06668910
 H     17   5   4     1.863369626394    62.04665402   304.72554231
 O     16  15   1     4.036102894805   145.92856072   104.92942051
 H     20  16  15     1.772820967939   101.76945707   114.70565841
 H     20  16  15     1.795538180244    80.95602947    14.46445583
 O      8   7   4     6.199137060196   148.57892877   199.10395342
 H     23   8   7     1.767171814267   146.26695573    66.90715629
 H     23   8   7     1.845170246533    57.24347284   143.10009315
 O     12  10   7     4.683395626105   136.18628895   326.42552777
 H     26  12  10     1.810393142285    95.74571343    57.47695420
 H     26  12  10     1.827669026709   100.18627999   304.42438609
 O      3   1   2     5.006740147027   122.71115011    33.82815032
 H     29   3   1     1.833326552305    59.41111696   179.84828016
 H     29   3   1     1.833423942756    88.39939800   286.21114474
 O     24  23   8     3.924129048348   173.76446195   319.60006660
 H     32  24  23     1.846234386539    90.79079165   279.12431315
 H     32  24  23     1.860780612927   147.28542055   160.73630320
 O     26  12  10     5.779782292683    67.98820445   190.21622976
 H     35  26  12     1.793647772969    79.51474190   249.38440120
 H     35  26  12     1.877973284407    43.75627855   114.98654029
 O     16  15   1     5.981722042190   112.56488756   258.12819705
 H     38  16  15     1.847297913545    57.84135856   347.44674373
 H     38  16  15     1.874928331801   149.67168415   295.01482551
 O     39  38  16     3.454324264932   152.27811694   171.83663812
 H     41  39  38     1.842361840300   112.73359281   221.21835082
 H     41  39  38     1.854051519083   105.36821379   321.01643128
 O     19  17   5     6.089083512989   101.36671605   143.70447357
 H     44  19  17     1.870065191002    69.81427207    53.00230854
 H     44  19  17     1.838675366703    37.55661280   226.12102485
 O     13  10   7     5.599108974668    98.68225394   217.09036869
 H     47  13  10     1.791755371205    25.13482679   181.16195051
 H     47  13  10     1.859628783282    83.35896721   306.32152608
 O     25  23   8     3.473653848557   157.91113948   267.15653688
 H     50  25  23     1.834008176860    97.75416797   308.34822730
 H     50  25  23     1.846234386539    98.41462326   200.65767464
 O     30  29   3     3.909769845523   149.89189214   163.00227973
 H     53  30  29     1.876832006098    83.61266152   333.12718105
 H     53  30  29     1.755513877825   132.69448755   221.22369529
 O     20  16  15     5.861563719932    99.95786454   230.03158270
 H     56  20  16     1.833521328034    99.89943165    22.63517581
 H     56  20  16     1.863177970994    23.07254450   269.01193802
 O     36  35  26     5.151332437077   148.91791914    44.40219765
 H     59  36  35     1.821013682028   101.78930073   309.39152773
 H     59  36  35     1.796830470866    94.37000505   205.41754430
 O     21  20  16     5.345754338301   123.25807557    85.26764591
 H     62  21  20     1.808715709936    96.10173118   306.31414031
 H     62  21  20     1.832254915681    49.34924534   201.48853985
 O     14  13  10     3.329888345591   155.78522057   105.72644858
 H     65  14  13     1.831085142260   110.20825286   332.45191998
 H     65  14  13     1.863944474357    82.02301151    78.13357606
 O     31  29   3     5.339003084403    90.66889376   173.16522685
 H     68  31  29     1.852413621509    96.02931240   264.63448488
 H     68  31  29     1.916558717143    25.37261314     9.34048842
 O     21  20  16     3.597980993339   159.13956740   246.28246461
 H     71  21  20     1.714347217103   137.12444600   337.06989698
 H     71  21  20     1.782163036193    92.89857931    87.88594357
 O     46  44  19     3.820145764481   141.63451422   284.02953919
 H     74  46  44     1.790957972246   104.18523207   248.33884187
 H     74  46  44     1.830890107361   110.96561707     4.65360691
 O     28  26  12     3.489705630816   163.50223066   252.46823660
 H     77  28  26     1.792751621141   106.03092367   134.60416320
 H     77  28  26     1.829036238568   130.88044626   267.61568552
 O     78  77  28     3.769707615818   169.67000258   210.29608189
 H     80  78  77     1.834494896482   135.51528647    88.81425538
 H     80  78  77     1.825322852408   105.57931023   233.43971334
 O      5   4   1     6.522402822985   133.10068105    34.81562176
 H     83   5   4     1.810787606423    87.82879786   241.09538307
 H     83   5   4     1.792452804300    90.75606890   338.81214009
 O     24  23   8     6.076490709744   109.17774640   113.47075885
 H     86  24  23     1.823854960854    83.51153958    18.03295999
 H     86  24  23     1.818167963098    41.62568508   255.39555701
 O     20  16  15     5.678273287322   145.18426764   311.72937003
 H     89  20  16     1.841004524652    86.08830739   268.48976808
 H     89  20  16     1.868727997273    29.27586446   108.00041328
 O     17   5   4     5.583045472472   138.54056853   201.03645634
 H     92  17   5     1.792054304339   130.76486294    81.32043725
 H     92  17   5     1.727937305133    24.35846913   112.92790212
 O     85  83   5     3.618467812995   172.26021469   137.67388436
 H     95  85  83     1.826105245437    94.76479719   232.86905626
 H     95  85  83     1.796830470866   139.86197733   115.96963197
 O     22  20  16     3.743804545355   173.11052263   139.53026285
 H     98  22  20     1.830792582120   133.30300849   240.30322730
 H     98  22  20     1.819346041815   121.45109687    42.10200297
 O     31  29   3     3.216478199748   162.61057693   298.13043470
 H    101  31  29     1.808419530947   116.04531150   313.44559038
 H    101  31  29     1.857899699892   137.36965324   172.86867956
 O     26  12  10     5.777403062915   138.80771623   165.55758710
 H    104  26  12     1.838481137012    14.98622081     9.72622204
 H    104  26  12     1.854340409653    97.80868125   124.78923197
 O     81  80  78     3.479252170594   166.95439539   292.33618013
 H    107  81  80     1.774632948278    70.56868902   184.52749378
 H    107  81  80     1.849230031962    90.89683050   286.27445514
 Q     54  53  30     4.545881447963   131.17079698    76.84265992
 Q    110  54  53     3.050547151228    74.25425898   201.05602079
 Q    110  54  53     1.617786585676    55.57623957   184.06458722
 Q     99  98  22     4.654253908866   121.36655118   108.76765644
 Q    113  99  98     2.892392374902    76.10302798   266.53059068
 Q    114 113  99     1.593656590770    24.98416837   244.17169974
 Q     84  83   5     4.682289878096   111.50080937   206.62307501
 Q    116  84  83     2.916123583464   103.41541863   138.67947846
 Q    117 116  84     1.586244716688    25.79028376    42.57060075
 Q     87  86  24     5.371145556387   178.03525798   344.29721509
 Q    119  87  86     2.892083698298    66.43853564    36.91998758
 Q    120 119  87     1.561055624025    23.77009328    12.43473314
 Q     93  92  17     7.186874699046   102.00086773   280.64864892
 Q    122  93  92     2.917409122877   103.21971534   202.32568328
 Q    122  93  92     1.559338983034   126.27813307   191.03875091
 Q    100  98  22     4.154991692544   134.47299703   311.69704339
 Q    125 100  98     3.004010802963    66.28019746   169.85305773
 Q    126 125 100     1.608044796022    23.88038742   300.19846094
 Q     97  95  85     9.447950343705   132.07209061   239.45457098
 Q    128  97  95     2.841886748297   116.99445109    20.70598426
 Q    128  97  95     1.573019657329    96.54820400    37.83598699
 Q     93  92  17     5.403823792761   158.56415994    25.44525235
 Q    131  93  92     3.021080530591    66.09636304   316.11681156
 Q    131  93  92     1.602928934061    46.57378451   329.73141128
 Q     51  50  25     8.426907345188   146.63145645   182.16158736
 Q    134  51  50     2.844084917361    49.65592818    65.73982326
 Q    135 134  51     1.578798046976    26.81334719    30.52603111
 Q     69  68  31     9.007038209330   113.21495972   217.38180930
 Q    137  69  68     2.842263698017    64.26745046   147.55859246
 Q    137  69  68     1.575854848803    73.07052425   119.57557366
 Q    117 116  84     6.580209832699   128.32159145    74.08075095
 Q    140 117 116     2.965485512906    23.45339109    48.70839811
 Q    141 140 117     1.618669295650    24.20521312    70.63834333
 Q    112 110  54     9.513058541797   123.35560705   264.14556493
 Q    143 112 110     3.082281777645    47.10364394    18.56034342
 Q    144 143 112     1.654562879620    21.92587524   201.66523781
 Q     69  68  31     4.480444622009   149.61470788   347.84565803
 Q    146  69  68     3.094192122824    64.39861348   137.59203953
 Q    147 146  69     1.663066365188    21.91034578   307.06336100
 Q     97  95  85     5.587105625583   127.19829449   355.02747606
 Q    149  97  95     2.898374195915   134.26703788    29.69338469
 Q    150 149  97     1.569951899651    23.35667224   161.99693879
 Q    151 150 149     3.844745230383    78.22609584   145.34455483
 Q    152 151 150     2.748950773084   168.02322696   162.33308569
 Q    153 152 151     1.521786963574    27.60438869   136.62065227
 Q     79  77  28     8.814108920132   117.77890894   134.81741188
 Q    155  79  77     2.799729874539   130.29445112   165.62492461
 Q    156 155  79     1.548883912297    26.48381531    63.77642570
 Q    136 135 134     4.667317512229   102.61906382   119.13599455
 Q    158 136 135     2.867032803713   129.04596870   359.90408171
 Q    158 136 135     1.557620450147   151.03863018   338.63318009
 Q     44  19  17    10.365022953063   168.24624830   261.88266728
 Q    161  44  46     2.770946870317     5.04670445   107.43023821
 Q    162 161  44     1.538125635493    27.73271226   221.84528840
 Q     66  65  14     6.684744267956    97.21688947   212.70517622
 Q    164  66  65     2.786433064201    49.25695825   192.98700380
 Q    165 164  66     1.524600314237    25.95821724   314.17576480
 Q    143 112 110     4.428011825531    97.74564441   255.63019856
 Q    167 143 112     2.855988313968    97.48307046   271.82806698
 Q    167 143 112     1.536267153455    74.39912462   261.48476534
 Q     86  24  23     4.372827907192   119.13520006   136.99359338
 Q    170  86  24     2.990607286980   142.98592223     5.79352274
 Q    171 170  86     1.620543457901    22.86426578   181.51459441
 Q     35  26  12     3.682299998380   114.03077566    25.76341851
 Q    173  35  26     2.789507184542   149.58299039   149.40145652
 Q    173  35  26     1.502659080348   175.74766505   215.35801323
 Q    126 125 100     5.777155814023   134.00661582   207.59630826
 Q    176 126 125     2.964220823597    90.63445253   185.88967324
 Q    176 126 125     1.597461407932   105.40499797   203.28773903
 Q    162 161 163     4.575518303857    95.67697798    80.53611469
 Q    179 162 161     3.054407790383    76.36742671    66.65482916
 Q    179 162 161     1.635786936161    97.20316436    62.39516457
 Q    119  87  86    11.016066069454    88.31397420   210.95921351
 Q    182 119  87     2.878407126264   105.35205115    67.63338533
 Q    182 119  87     1.588943943909    87.59950241    47.17110207
 Q    171 170  86     5.796779194058   100.20880714   292.92455291
 Q    185 171 170     3.029991856709    54.64686195    81.28610219
 Q    186 185 171     1.630648611954    21.81492913    32.89920328
 Q    183 182 119     8.357803870482   103.66581319   101.67218767
 Q    188 183 182     2.862545271357    69.53138856   273.49849030
 Q    189 188 183     1.602371877942    28.45308708    54.04649239
 Q    128  97  95     6.994182518921    72.66097131   157.22983017
 Q    191 128  97     2.944336437486    64.05913515    82.77674098
 Q    191 128  97     1.612147947925    59.63164506    55.55208721
 Q    116  84  83     6.978208764013   138.71893739   247.85082743
 Q    194 116  84     2.787201912153    94.63904417   186.11885272
 Q    194 116  84     1.551072660131   109.12640544   208.59684582
 Q    196 194 116     4.556513359651   121.46689145    64.25057081
 Q    197 196 194     3.030522167894   149.09508212   324.22711264
 Q    197 196 194     1.630101028537   165.02541624   281.77449459
 Q    147 146  69     4.943503339870   153.31103362   333.24686190
 Q    200 147 146     3.021257832721    59.43041752   164.09974404
 Q    201 200 147     1.604042465932    22.40933442    87.61458955
 Q    162 161 163     4.346986279386   128.54226294   207.46252677
 Q    203 162 161     2.897203471679    75.76694303   206.90269929
 Q    204 203 162     1.586582371224    26.24485508    27.72347267
 Q    109 107  81     7.583384093674   117.11465827   185.41093838
 Q    206 109 107     2.860735804381   102.85903255   145.54016452
 Q    206 109 107     1.542183256807    88.21869176   165.58325054
 Q     68  31  29     5.957554577948    98.79582274   179.25322914
 Q    209  68  31     2.901760471900    28.55506635   273.92007293
 Q    210 209  68     1.586132149202    24.63960606   220.76686308
 Q     75  74  46     5.345687535995   115.23308103    56.79058172
 Q    212  75  74     2.738734129943   165.50290079    28.82372522
 Q    212  75  74     1.517674812168   138.00630826    19.71179593
 Q    109 107  81     6.415585435796   149.93335092   293.64164812
 Q    215 109 107     2.866472246367   107.92911182   300.47616706
 Q    216 215 109     1.546807504837    25.59220750   116.55227851
 Q    198 197 196     6.268025318250   121.83916989   256.96066665
 Q    218 198 197     2.923828341624    71.49059149    56.70566644
 Q    219 218 198     1.556244257462    22.94145276   272.88813282
 Q    190 189 188     5.974523907966   104.99006043   170.95652692
 Q    221 190 189     2.963256888504    36.42283044   210.43220945
 Q    222 221 190     1.609043823017    23.60086974   222.01306269
 Q    140 117 116     5.040753694347   142.72222157   296.88719643
 Q    224 140 117     2.893256494194    69.13475295   302.08217172
 Q    225 224 140     1.586019573728    24.93567599   337.67425514
 Q    135 134  51     8.626139258866   130.67840985   196.77766311
 Q    227 135 134     2.842263698017   141.05002263    22.41306447
 Q    228 227 135     1.553488214701    25.55339230    74.64672417
 Q    165 164  66     9.841137802581   117.88933804   153.92369379
 Q    230 165 164     2.909503265771    54.61210064   137.50047060
 Q    231 230 165     1.582525761932    24.61349796    52.20050673
 Q    128  97  95     5.190042605627   103.42662327   288.32496493
 Q    233 128  97     2.944215149091   132.87427696   106.19424417
 Q    233 128  97     1.611926422957   156.18276298    95.12647119
 Q     76  74  46     4.297496497124   155.22259074   317.71487641
 Q    236  76  74     2.988576638537    75.13432963   224.35128722
 Q    236  76  74     1.594776596945    60.43321650   204.82092463
 Q    107  81  80     6.099162455566   139.58916138    13.34684585
 Q    239 107  81     3.025746021186    34.52371371   142.06369262
 Q    239 107  81     1.651754689406    57.74947848   132.00844069
 Q    239 107  81     9.423217471743   117.36397210   301.96588837
 Q    242 239 107     3.052595067951    92.04470618    40.50641762
 Q    242 239 107     1.616019719253    72.83219156    26.10305838
 Q    168 167 143     7.763532232673   127.58416365   115.02002373
 Q    245 168 167     3.017473127745    98.68521181   142.35209103
 Q    245 168 167     1.632837109264   123.38261653   140.19634055
 Q    231 230 165     3.759890219957   154.23055754   173.67782441
 Q    248 231 230     2.912202248973    99.98219894   117.53275714
 Q    249 248 231     1.573473631265    25.18368062    27.71508650
 Q     89  20  16     6.174345780690   110.12581837   164.19786042
 Q    251  89  20     2.709500902695    16.18663875   321.88627057
 Q    251  89  20     1.516615599654    44.99344392   316.74694256
 Q    110  54  53     4.559608032395   135.44509004   339.79805293
 Q    254 110  54     2.756539825889    68.22048472    29.49635933
 Q    254 110  54     1.542414798473    52.68629726    55.11017919
 Q     72  71  21     6.740709011281   104.65502664   224.33503822
 Q    257  72  71     2.844210475709   113.45850440   210.01626543
 Q    258 257  72     1.589505705972    26.54733093    25.09174069
 Q    258 257  72     8.738915864296   121.13775209   324.75035653
 Q    260 258 257     2.873191716488    45.29600565    13.65257467
 Q    261 260 258     1.576081443793    25.19894981   311.86480399
 Q    244 242 239     4.501556125944   113.72437974   292.64668718
 Q    263 244 242     2.794367625341    95.62232988   197.53763701
 Q    264 263 244     1.538241716067    27.24901595   156.94774811
 Q    239 107  81     4.112488684819    77.51542525   332.56915967
 Q    266 239 107     2.996869721223    96.94982339   230.84821924
 Q    267 266 239     1.635350260516    24.64371110    25.82273779
 Q    245 168 167     4.233366155444    82.10222923   306.42447237
 Q    269 245 168     3.001334888419    66.25284185    49.64725684
 Q    269 245 168     1.613476459027    50.16680133    27.60540108
 Q    203 162 161     5.891916379452   147.15374606   349.01342651
 Q    272 203 162     2.893873564283    79.05793389   237.35735705
 Q    272 203 162     1.578119334594    99.19799237   253.33120005
 Q    119  87  86     4.161218139631   159.30160250   151.26241331
 Q    275 119  87     2.955775732864    95.69027531    82.52014374
 Q    275 119  87     1.608377873968    74.45723932    92.33631693
 Q     35  26  12     4.091508017400   162.06417647   234.68034226
 Q    278  35  26     2.949304967102   158.64363567   318.85641649
 Q    278  35  26     1.599025465913   136.39408484   298.31485514
 Q    267 266 239     6.054235446537    81.46904673   264.38943095
 Q    281 267 266     2.883860772525   126.55549715   352.28802938
 Q    281 267 266     1.553028398733   104.04113899   342.48152470
 Q    154 153 152     3.748951850094   111.68824290   256.70727144
 Q    284 154 153     2.885655738893   161.97365468   108.03308255
 Q    285 284 154     1.557620450147    23.80260653   178.85972370
 Q    135 134  51     4.753403158785    91.36224928   214.14122140
 Q    287 135 134     3.062231085188   108.23687025   295.15284462
 Q    287 135 134     1.640691528713   121.86726753   316.50410953
 Q    168 167 143     4.173044188091   108.92086050   149.92959936
 Q    290 168 167     2.892330642217    67.17723127   124.12423605
 Q    291 290 168     1.568700352480    25.76847243    48.04910701
 Q    261 260 258     6.439364847259    84.34302295   106.68257511
 Q    293 261 260     2.836667137998    73.84392239   271.13206662
 Q    293 261 260     1.529044199703    69.63937861   243.28875048
 Q    236  76  74     3.986023304067    82.75432981    50.41783427
 Q    296 236  76     2.791170919390    78.76134360   264.42625656
 Q    296 236  76     1.502777900502    68.64565619   239.00064866
 Q    166 165 164     3.602890613182    91.34108235   266.45073876
 Q    299 166 165     2.913673367862   154.64634751   265.79024630
 Q    300 299 166     1.612701627218    25.71575856   167.14112469
 Q     92  17   5     3.764778404395   120.90281102   311.13414528
 Q    302  92  17     3.022971217176   130.27905202   344.41197539
 Q    303 302  92     1.636114366410    23.36775261   162.83320140
 Q     90  89  20     4.280094114806   119.46274806   198.09826752
 Q    305  90  89     2.934921728387    87.17612851   275.11184517
 Q    305  90  89     1.609043823017   101.02486820   296.43774003
 Q    115 114 113     6.753993295140   111.75619930   231.43411096
 Q    308 115 114     2.933278656493     4.66031756   219.88379996
 Q    308 115 114     1.600587995533    19.74645657    22.41179611
 Q    119  87  86     6.446653290038    73.42037079   166.40404175
 Q    311 119  87     2.839498238012    53.14263417   123.16587506
 Q    312 311 119     1.563569954941    26.22331332   220.05413693
 Q    266 239 107     4.486179593473   161.43824425   329.23178421
 Q    314 266 239     2.897511602865   127.64287976    10.75456814
 Q    314 266 239     1.586469827696   142.56778528   343.25219115
 Q    202 201 200     3.830181661018   112.39979663   191.42701165
 Q    317 202 201     3.096845458092   137.18673575   129.87457838
 Q    317 202 201     1.655318116864   159.31701834   131.54496893
 Q    236  76  74     5.987003126612   160.72212773   313.90079026
 Q    320 236  76     2.830113315265    72.09921099   105.38907220
 Q    320 236  76     1.568472691155    98.18775616   100.77875564
 Q    106 104  26     7.403169453528    99.24650473   162.68982190
 Q    323 106 104     3.010423293296    90.87036247   324.99919658
 Q    323 106 104     1.586582371224    69.17944696   331.91290965
 Q    163 162 161     3.602890613182   121.58097481   221.66714922
 Q    326 163 162     3.253239144178   155.33616124   225.60085793
 Q    327 326 163     1.708818228199    19.48246932   232.41289848
 Q    125 100  98     4.519330522023   139.28148130   349.32970012
 Q    329 125 100     2.945791508708    65.46596601   127.45898130
 Q    330 329 125     1.602594723626    24.55837427    74.88379583
 Q    211 210 209     3.965274086866   113.58563266   162.42450322
 Q    332 211 210     2.865973881127   149.86364966   333.21983454
 Q    333 332 211     1.582187241675    25.66666484   175.30246840
 Q    113  99  98     4.390188067612   130.64718082    47.23124648
 Q    335 113  99     2.814930873143    68.57683807   257.32251157
 Q    336 335 113     1.541372587071    25.59235086    84.48558453
 Q     34  32  24     5.261216119759   146.95433996   254.23349675
 Q    338  34  32     2.725794847428    59.47875508   110.81057804
 Q    339 338  34     1.530211498292    27.80002155     7.60492691
 Q    335 113  99     4.925302093150   120.41027519   127.00133484
 Q    341 335 113     2.816516196070    58.74364426    22.52742229
 Q    341 335 113     1.542877777561    36.69815571    42.82562051
 Q    138 137  69     4.258262092197    74.34605376     0.52845157
 Q    344 138 137     2.718119955298    92.72689053    43.62082906
 Q    345 344 138     1.529394482827    27.50741512    82.65607264
 Q    152 151 150     5.634743799069   106.51376995    39.91088264
 Q    347 152 151     2.957225175507    73.07647157    65.03743863
 Q    348 347 152     1.609376694204    24.57647923   170.88139787
 Q     80  78  77     3.896045212664    79.61037998   320.81349370
 Q    350  80  78     2.993829603566   166.42268449   121.65851297
 Q    351 350  80     1.589393369443    21.96025591    52.61772869
 Q    212  75  74     6.074551038350    96.06649382   218.93771575
 Q    353 212  75     3.171757686293   124.56912831    44.56814687
 Q    354 353 212     1.653591353461    20.52027364   284.47639338
 Q     53  30  29     3.446458463613   113.84953775    93.79357153
 Q    356  53  30     3.003475810780   130.90051003    61.36662233
 Q    356  53  30     1.591302011906   150.14798100    41.00353421
 Q    300 299 166     7.359506827920    81.88044071   259.56289088
 Q    359 300 299     3.004961664996   101.50232391   290.84742903
 Q    360 359 300     1.643627259301    24.20273341   123.08247041
 Q    217 216 215     4.022720524551   108.33762630   231.57016193
 Q    362 217 216     2.725925854318   119.59263958   356.03427992
 Q    363 362 217     1.514023293883    28.04551456   171.17615165
 Q    328 327 326     4.255745487770    91.58983859   237.29371196
 Q    365 328 327     2.796283894768   143.04614981   354.70251556
 Q    366 365 328     1.560712446879    26.88600117   129.29944313
 Q    305  90  89     5.011766047453   155.71025830    33.20992350
 Q    368 305  90     2.958492855300   145.37543317   126.12529196
 Q    368 305  90     1.572111316178   121.90534932   118.76097451
 Q    257  72  71     5.285189348641    78.66200207    42.54829136
 Q    371 257  72     2.915939888711    68.03368797   178.39049057
 Q    371 257  72     1.591077584570    41.96937381   179.85420902
 Q    300 299 166     3.910363490685   107.29853615   157.01429893
 Q    374 300 299     3.030050784757   154.99672346   222.15044591
 Q    374 300 299     1.619220745023   154.79088592   165.99061229
 Q    132 131  93     3.931084593400   162.96833028   196.63188310
 Q    377 132 131     3.144506558150    67.17295529   104.57087829
 Q    378 377 132     1.674301620396    21.51302057   311.27167316
 Q    142 141 140     4.412500406388   101.84078797   255.05620209
 Q    380 142 141     3.042576447643   132.39936720   221.98718851
 Q    380 142 141     1.652727295216   132.77618537   254.41341188
 Q     92  17   5     4.418808487387    71.40878746   358.72370317
 Q    383  92  17     2.966629291045   157.14957838    15.00853472
 Q    383  92  17     1.593992675253   160.51211672    84.27464740
 Q    149  97  95     4.446200721826    53.54368645   243.35878250
 Q    386 149  97     2.829924037458    81.92063200   268.45046212
 Q    386 149  97     1.553832987381    71.32702126   294.43620451
 Q    215 109 107     4.173386472357   104.67395400   122.12630906
 Q    389 215 109     2.762169450994    95.66950215   320.07974266
 Q    390 389 215     1.538589905240    27.18682437   233.36653935
 Q    314 266 239     4.829461246156   103.70088486   176.95497302
 Q    392 314 266     2.804508933280    80.93455781   131.42324988
 Q    392 314 266     1.551878262755    79.20735437   104.06828712
 Q    189 188 183     5.351696403945    74.72611609   246.95763495
 Q    395 189 188     2.943790600354    87.33142474   298.87132392
 Q    396 395 189     1.594776596945    23.30357327   162.13252471
 Q    250 249 248     4.213411295448   117.89605518   124.56424761
 Q    398 250 249     2.910423654870   135.69417620   153.65722550
 Q    399 398 250     1.566194257803    24.44808446   170.73890046
 Q    189 188 183     4.442022262913   129.02855919   272.13824039
 Q    401 189 188     3.028400365968    71.18034438   265.13031483
 Q    401 189 188     1.621424667024    54.44440752   247.56205006
 Q    361 360 359     4.440414116360   143.70848379   184.02319442
 Q    404 361 360     2.929319333060   109.77437796   132.81120635
 Q    404 361 360     1.599137125804   123.84655424   155.17283585
 Q    209  68  31     4.467034388893   133.97442123    59.74838027
 Q    407 209  68     3.027869683164    65.53445231    84.48582749
 Q    407 209  68     1.650456990092    51.48629897    61.82321992
 Q    295 293 261     4.093602199504   117.61265208   316.11448980
 Q    410 295 293     2.919611587822   144.62986185   135.95874325
 Q    410 295 293     1.584668044233   164.82455519   104.90372166
 Q    213 212 214     5.146304055999   150.98896481    92.73879565
 Q    413 213 212     2.913979757483    62.35306150   199.45206692
 Q    414 413 213     1.576194729072    24.34546179   292.11630735
 Q    221 190 189     4.600736109791   140.90252563   340.82112286
 Q    416 221 190     2.964040109645    81.30481457   137.34134330
 Q    417 416 221     1.613365791551    25.00546703   222.49191897
 Q    164  66  65     4.833378654280   156.05019404   316.90651526
 Q    419 164  66     2.874185857503    66.50159545   125.93793255
 Q    420 419 164     1.596678804403    27.63407733   330.17502769
 Q    280 278  35     3.877071487651   108.47717969     7.85413026
 Q    422 280 278     2.952693304797   136.56129016     7.68987113
 Q    423 422 280     1.589618034561    24.03480587   173.81282716
 Q    206 109 107     4.640076201401   131.86495849    21.00962773
 Q    425 206 109     3.121825285433    79.44414199    19.01352097
 Q    426 425 206     1.633165130919    20.84097276   356.75991170
 Q    158 136 135     4.503776805998    65.45433506   148.43156714
 Q    428 158 136     2.972461720467   114.20619136    85.03467051
 Q    428 158 136     1.614472124940   114.63373977   111.06395368
 Q    233 128  97     3.711472160166    60.20525966   257.40798025
 Q    431 233 128     3.032348085423    80.13962569    64.06065900
 Q    431 233 128     1.591302011906    67.46655642    44.80016249
 Q    310 308 115     3.897511476145    93.36705936   252.39195815
 Q    434 310 308     2.811185966437   149.26081692   277.62484186
 Q    434 310 308     1.524600314237   167.51147077   343.15590201
 Q    194 116  84     4.849789851321    55.88068227    48.18679207
 Q    437 194 116     2.737821240277    61.73403015   208.36570648
 Q    437 194 116     1.512961524972    40.23405202   184.52023144
 Q    254 110  54     4.123458636115   115.62661104   224.36777752
 Q    440 254 110     2.924316847261    62.85279172    56.61605701
 Q    441 440 254     1.592423674138    24.74367662    70.30915559
 Q    391 390 389     3.993049899373   102.14332348   132.75407575
 Q    443 391 390     2.867717780556   131.77373018   152.69362608
 Q    443 391 390     1.557047184348   156.91291188   149.58512113
 Q    217 216 215     4.017968395175    92.18650805   148.89384421
 Q    446 217 216     3.036878678940   153.75180639     7.61350299
 Q    447 446 217     1.651214105301    23.26848225   237.25757135
 Q    181 179 162     3.469796546360    90.52992347   257.51810191
 Q    449 181 179     3.071197424125   135.40929731    20.38139291
 Q    450 449 181     1.622195332331    21.80595515   200.48325269
 Q    424 423 422     4.204969744703    86.71680105   209.31276411
 Q    452 424 423     2.925903927304   144.45820187     3.16332533
 Q    452 424 423     1.577440330187   164.55790180    44.45495729
 Q    322 320 236     3.755280966449    88.87442635   102.13848132
 Q    455 322 320     2.817340211449   113.61046790   300.24275781
 Q    455 322 320     1.574834767879   127.69851673   272.06229192
 Q    451 450 449     4.374950678944    94.70456837   157.45716033
 Q    458 451 450     2.821266819920   106.36932884   227.21775494
 Q    458 451 450     1.533125856431   131.28182549   232.14070385
 Q     77  28  26     3.749142355295    86.62478842    19.49117236
 Q    461  77  28     2.981518364701   154.27685160    56.27039232
 Q    461  77  28     1.622635548169   156.41926372   354.15570010
 Q    366 365 328     4.845590930171   146.27623750   199.61647354
 Q    464 366 365     2.936138225882    50.65027469   265.44134647
 Q    464 366 365     1.608155829669    55.96267714   234.88678347
 Q    176 126 125     4.047632810709    76.04361137     9.50650091
 Q    467 176 126     3.044453784722    78.04498027    23.35678179
 Q    467 176 126     1.657366311729    71.33497543    47.93753805
 Q    124 122  93     4.139751232746   116.94448291   253.82578102
 Q    470 124 122     2.919061127378   124.85471558    97.79221462
 Q    470 124 122     1.560712446879   149.24479888   100.27683135
 Q    239 107  81     6.262410990382   156.50392027   222.14127879
 Q    473 239 107     2.942213168704    62.14700093   127.63360904
 Q    474 473 239     1.573814025781    24.87245751    93.21451207
 Q    353 212  75     3.799853491043    46.84167729   341.59379258
 Q    476 353 212     2.920039651982   121.80836950   283.95730400
 Q    476 353 212     1.590291839481   133.02952794   311.81456210
 Q    227 135 134     4.681679698435    53.99001431   263.52947613
 Q    479 227 135     2.946094558090    68.54707152   282.16165244
 Q    479 227 135     1.580719482830    46.62935324   284.31126113
 Q    215 109 107     4.648918330818   141.34770286   188.66831004
 Q    482 215 109     3.022203268405    92.40939661   348.20923886
 Q    483 482 215     1.609043823017    23.38326183   296.35795268
 Q    241 239 107     4.109839374855    90.83190611   169.36179370
 Q    485 241 239     2.776097094305   147.83937922   118.64480477
 Q    486 485 241     1.501827076048    26.65747953   148.47951045
 Q    136 135 134     3.461553269178    86.70356084   185.82284324
 Q    488 136 135     3.027987620714   132.00038156   154.56241416
 Q    488 136 135     1.627031155702   157.11543912   162.75234381
 Q    320 236  76     3.804361809300    60.84458812   300.02149956
 Q    491 320 236     2.934009024265    83.41766992   276.61782329
 Q    492 491 320     1.554752007416    22.53022824   312.36879258
 Q     33  32  24     3.561168718506    77.94240733   100.49615720
 Q    494  33  32     3.164430908925   140.62902338    25.73705598
 Q    494  33  32     1.690750549729   159.31735301     2.32585106
 Q    117 116  84     4.556748471837    93.33088574   190.81161542
 Q    497 117 116     2.821013655274    67.49368554   213.82252457
 Q    497 117 116     1.551417969622    51.80094860   191.39787402
 Q    346 345 344     3.860271565500   100.49007294   189.02276807
 Q    500 346 345     2.982236918302   163.87961517   334.56179383
 Q    501 500 346     1.617455445239    26.06291736   193.04002824
 Q    265 264 263     4.196468665038    97.44425541   104.35165684
 Q    503 265 264     2.938630471396   122.59165115   183.09469467
 Q    504 503 265     1.592087258443    24.57022279   187.02941891
 Q    287 135 134     5.448084049190   124.84477905    98.72071447
 Q    506 287 135     2.775904133350    89.06644391   242.18978540
 Q    506 287 135     1.514848599637   104.86524419   263.27021401
 Q    269 245 168     3.869465176241   106.83105178   320.68103558
 Q    509 269 245     2.815755352457   143.07276289   209.72462725
 Q    509 269 245     1.531611082272   116.98296624   211.18171738
 Q    216 215 109     4.055697456331   134.42358498   251.25194674
 Q    512 216 215     3.077063758366    88.66694505   136.77970426
 Q    512 216 215     1.660487633002    79.46804650   157.78861361
 Q    229 228 227     4.084388509828   102.79847175   120.46482700
 Q    515 229 228     3.007278131642   110.45982494   291.68764342
 Q    515 229 228     1.607156250688   133.00281574   294.84984643
 Q    266 239 107     3.645702443562   120.58127644   112.55838486
 Q    518 266 239     3.052419586070    78.48449712   272.28397866
 Q    519 518 266     1.623955479690    21.83673298   318.00964376
 Q    325 323 106     4.096567124904   110.76246142   320.98222351
 Q    521 325 323     2.698737998485    95.67988954   257.32303858
 Q    521 325 323     1.506219607606   123.19932119   262.17287577
 Q    419 164  66     5.398832142585   125.23431366   278.00384227
 Q    524 419 164     2.953842036303    68.09793694    46.71055436
 Q    524 419 164     1.598802122736    56.82327508    72.55809532
 Q    229 228 227     3.716472073115   123.16319369   193.74433140
 Q    527 229 228     2.957225175507   135.77086598   218.99180996
 Q    527 229 228     1.604487662295   152.54105126   188.45362739
 Q    427 426 425     3.772122471441    78.86691729   116.40018991
 Q    530 427 426     2.711806384814    96.01970368   258.96113403
 Q    530 427 426     1.517674812168   122.24367981   270.81548232
 Q    437 194 116     4.490515777935   103.95202542    45.94692310
 Q    533 437 194     3.048204990223    84.65735810   228.07833599
 Q    533 437 194     1.630648611954    75.58665869   249.42573062
 Q     56  20  16     3.862352437477   127.24349482   246.87129231
 Q    536  56  20     2.854112130758   154.27640480    13.54419635
 Q    536  56  20     1.554866846727   175.20098926    92.84436287
 Q    421 420 419     3.622018909487   122.03823643   237.83083267
 Q    539 421 420     3.022734946027   154.03065587   240.57901132
 Q    540 539 421     1.588831567662    22.80942676   184.01523125
 Q    208 206 109     3.675845224628    91.84829998    98.30688828
 Q    542 208 206     2.777961692520   134.14067792    17.56771744
 Q    543 542 208     1.531844221947    26.48219058   148.84140282
 Q     61  59  36     3.950974035333   133.93705726   242.95826839
 Q    545  61  59     2.752845208508   108.15879783    73.88112806
 Q    545  61  59     1.538589905240   125.43738064    48.18062803
 Q    353 212  75     3.937665110310    58.56094285   172.68986268
 Q    548 353 212     2.920345373681    89.10319990   106.63301794
 Q    548 353 212     1.591638593574    66.11561091    99.92406715
 Q    310 308 115     3.849757575102   117.08347103   174.31673262
 Q    551 310 308     2.932060972578   119.40644764    85.27406332
 Q    551 310 308     1.588044711271   136.44044876   107.36853483
 Q    397 396 395     4.446843213173   104.25202570   111.38195087
 Q    554 397 396     2.993054177737   153.75291929   197.11339143
 Q    554 397 396     1.613476459027   159.51353932   136.81816036
 Q    342 341 335     4.599998666163   114.45966963   195.37082189
 Q    557 342 341     3.035702551450    61.08524946    66.55651385
 Q    558 557 342     1.611040018478    21.34235315    67.82001374
 Q    179 162 161     3.743375283811    66.78000662   268.25509493
 Q    560 179 162     2.890107387348    85.21721503   192.71406795
 Q    560 179 162     1.597684938529    78.20297466   218.59956590
 Q    157 156 155     4.336375933859   104.02158869   214.66145766
 Q    563 157 156     2.920773330298   167.84429466   269.25959486
 Q    563 157 156     1.610264014296   163.84017907   142.27462278
 Q    251  89  20     4.295460152880   138.89085004    29.93820094
 Q    566 251  89     2.949728722167   117.13788036   350.33742711
 Q    567 566 251     1.594664631726    24.21592161   211.28720319
 Q    399 398 250     3.944823107030   120.55058893     3.31973175
 Q    569 399 398     2.832446701569    99.26025536   147.48783829
 Q    570 569 399     1.543918972896    27.01155698   351.14688111
 Q    553 551 310     4.463795538124   117.31501565    81.72792521
 Q    572 553 551     2.851483400359   133.39106714   278.79202085
 Q    573 572 553     1.567903393219    25.56431868   136.27973116
 Q    508 506 287     3.764161799110   100.62824754    89.42944655
 Q    575 508 506     2.872072896523   119.18193262   341.48903120
 Q    575 508 506     1.573587104285   143.16234879   349.16606303
 Q    248 231 230     4.226992539224    86.47286968   289.31921956
 Q    578 248 231     2.893071347502    58.62312529   170.65606532
 Q    578 248 231     1.592872117874    47.39235057   142.50206819
 Q    112 110  54     3.978221367895    90.33699120   281.63929438
 Q    581 112 110     2.790339175966   144.62517052     9.11457890
 Q    581 112 110     1.563227329769   160.15094719    60.11263014
 Q    453 452 424     4.495165559883    83.03214978    66.64564904
 Q    584 453 452     2.881135239783    94.89077916   291.02681472
 Q    584 453 452     1.558308090729   120.92242739   292.77108468
 Q    571 570 569     3.437587923571    97.67542249   252.54880560
 Q    587 571 570     2.982955298813   147.22381516   281.59969951
 Q    588 587 571     1.591302011906    23.85292396   159.07787525
 Q    276 275 119     4.634801351322   152.83898786    19.78478838
 Q    590 276 275     2.907047470216   109.29151941   131.94204056
 Q    590 276 275     1.577100718357    86.63626069   139.38260276
 Q    480 479 227     4.089674728390   111.14353474   190.26309004
 Q    593 480 479     2.844900947569    74.81870201   132.03934178
 Q    593 480 479     1.587932271387    68.23214777   159.38262461
 Q    595 593 480     4.054640711780   114.35772577    94.31259470
 Q    596 595 593     2.960604448736   139.34498386   177.82914742
 Q    597 596 595     1.571429715748    23.01500331   177.83478475
 Q    282 281 267     4.481161894826   146.45745119   202.86848115
 Q    599 282 281     3.077876031269    77.32901454   263.39945682
 Q    600 599 282     1.641453148218    21.57885300   322.42154740
 Q    561 560 179     5.330233769349    86.85060453   223.46343781
 Q    602 561 560     2.830176405055    53.74514211   110.33789471
 Q    602 561 560     1.566308258186    74.67734902    93.90792391
 Q    235 233 128     3.932719404428    97.01498984   265.65393484
 Q    605 235 233     2.802024839984   141.49495732   126.55839117
 Q    606 605 235     1.512371331259    24.53845089   130.44277981
 Q    331 330 329     4.051468824343   125.45254364   180.96948667
 Q    608 331 330     2.985109403056   111.91107301   110.28735707
 Q    608 331 330     1.617786585676   136.75600112   109.13932110
 Q    593 480 479     4.375930072437   120.47755897   348.80006670
 Q    611 593 480     2.972822113508    70.71358295   261.25331410
 Q    611 593 480     1.591077584570    63.76385001   284.64949727
 Q    180 179 162     4.307290711517   139.61448228   346.68256013
 Q    614 180 179     3.112775335285    48.20221780    74.91702009
 Q    614 180 179     1.619661769338    40.35130990   103.25604452
 Q    304 303 302     4.894864919475   129.43100550   180.95072905
 Q    617 304 303     3.065611096549    96.85578140    40.38015094
 Q    618 617 304     1.630429600656    22.38351439   172.58004774
 Q    406 404 361     4.763084616439   116.30482136   164.52361258
 Q    620 406 404     2.887820591799   125.75554435    41.05064768
 Q    620 406 404     1.581622880237   146.07725453    60.54480533

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final030.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    622
Number of basis functions                   ...   2932
Number of shells                            ...   1172
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2605
   # of shells in Aux-J                     ...    915
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  2.8 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    263722
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    312408
          la=0 lb=0:  69592 shell pairs
          la=1 lb=0:  76330 shell pairs
          la=1 lb=1:  20892 shell pairs
          la=2 lb=0:  39148 shell pairs
          la=2 lb=1:  22303 shell pairs
          la=2 lb=2:   5766 shell pairs
          la=3 lb=0:  15336 shell pairs
          la=3 lb=1:   8903 shell pairs
          la=3 lb=2:   4502 shell pairs
          la=3 lb=3:    950 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5676.755510979330 Eh

SHARK setup successfully completed in   9.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 374.7 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final030.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5676.7555109793 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.736e-06
Time for diagonalization                   ...    1.167 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.379 sec
Total time needed                          ...    2.595 sec

Time for model grid setup =    2.080 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    359.969410230
     EX              =   -312.272763092
     EC              =    -12.271701873
     EX+EC           =   -324.544464964
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.2 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   464403
Total number of batches                      ...     7447
Average number of points per batch           ...       62
Average number of grid points per atom       ...      747
Time for grid setup =    7.261 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                  ...    59039
Total number of batches                      ...     1151
Average number of points per batch           ...       51
Average number of grid points per atom       ...       95
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                  ...   128624
Total number of batches                      ...     2192
Average number of points per batch           ...       58
Average number of grid points per atom       ...      207
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                  ...   274870
Total number of batches                      ...     4482
Average number of points per batch           ...       61
Average number of grid points per atom       ...      442
UseSFitting                                  ... on

Time for X-Grid setup             =   13.882 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.212 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2840.7182811044   0.000000000000 1.43627285  0.00137566  0.3901258 0.7000
  1  -2842.3531669490  -1.634885844664 1.08814131  0.00100978  0.1512611 0.7000
                               ***Turning on DIIS***
  2  -2842.8715316332  -0.518364684216 0.37909552  0.00066412  0.0364008 0.0000
  3  -2843.8106464426  -0.939114809349 1.10307254  0.00092406  0.0871581 0.0000
  4  -2843.9858978465  -0.175251403874 0.26297813  0.00022400  0.0174744 0.0000
  5  -2843.9917080377  -0.005810191284 0.07327135  0.00005784  0.0049044 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  -2843.99207096  -0.0003629251  0.000161  0.000161  0.017695  0.000018
               *** Restarting incremental Fock matrix formation ***
  7  -2843.99213456  -0.0000636018  0.000082  0.000255  0.018915  0.000042
  8  -2843.99213670  -0.0000021338  0.000110  0.000076  0.004217  0.000009
  9  -2843.99214324  -0.0000065419  0.000019  0.000046  0.005082  0.000010
 10  -2843.99214330  -0.0000000595  0.000015  0.000013  0.003767  0.000003
 11  -2843.99214338  -0.0000000758  0.000003  0.000011  0.003111  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.477304420 Eh
New exchange energy                            =    -63.477226081 Eh
Exchange energy change after final integration =      0.000078339 Eh
Total energy after final integration           =  -2843.992065043 Eh
Final COS-X integration done in                =   104.681 sec

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

Total Energy       :        -2843.99206504 Eh          -77388.95847 eV

Components:
Nuclear Repulsion  :         5676.75551098 Eh          154472.37068 eV
Electronic Energy  :        -8520.74757602 Eh         -231861.32915 eV
One Electron Energy:       -15342.05866020 Eh         -417478.64035 eV
Two Electron Energy:         6821.31108418 Eh          185617.31120 eV
Max COSX asymmetry :            0.00000939 Eh               0.00026 eV

Virial components:
Potential Energy   :        -5507.43033919 Eh         -149864.79851 eV
Kinetic Energy     :         2663.43827415 Eh           72475.84004 eV
Virial Ratio       :            2.06778974


DFT components:
N(Alpha)           :      180.000358075270 electrons
N(Beta)            :      180.000358075270 electrons
N(Total)           :      360.000716150539 electrons
E(X)               :     -252.829918903237 Eh       
E(C)               :      -14.573410394567 Eh       
E(XC)              :     -267.403329297803 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -6.3083e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.9968e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.8744e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5989e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6715e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final030.orca.gbw) ****
             **** DENSITY final030.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final030.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final030.orca.gbw) ****
             **** DENSITY final030.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.195020      -522.3231 
   1   2.0000     -19.167674      -521.5789 
   2   2.0000     -19.166864      -521.5569 
   3   2.0000     -19.166824      -521.5558 
   4   2.0000     -19.165517      -521.5202 
   5   2.0000     -19.159199      -521.3483 
   6   2.0000     -19.156315      -521.2698 
   7   2.0000     -19.153591      -521.1957 
   8   2.0000     -19.148028      -521.0443 
   9   2.0000     -19.146705      -521.0083 
  10   2.0000     -19.146289      -520.9970 
  11   2.0000     -19.146168      -520.9937 
  12   2.0000     -19.144353      -520.9443 
  13   2.0000     -19.142961      -520.9065 
  14   2.0000     -19.140271      -520.8332 
  15   2.0000     -19.140252      -520.8327 
  16   2.0000     -19.139960      -520.8248 
  17   2.0000     -19.137533      -520.7588 
  18   2.0000     -19.134827      -520.6851 
  19   2.0000     -19.133908      -520.6601 
  20   2.0000     -19.132846      -520.6312 
  21   2.0000     -19.130725      -520.5735 
  22   2.0000     -19.130391      -520.5644 
  23   2.0000     -19.130215      -520.5596 
  24   2.0000     -19.129805      -520.5485 
  25   2.0000     -19.128236      -520.5058 
  26   2.0000     -19.125865      -520.4413 
  27   2.0000     -19.121700      -520.3279 
  28   2.0000     -19.120881      -520.3056 
  29   2.0000     -19.116749      -520.1932 
  30   2.0000     -19.112806      -520.0859 
  31   2.0000     -19.111255      -520.0437 
  32   2.0000     -19.105312      -519.8820 
  33   2.0000     -10.232696      -278.4458 
  34   2.0000     -10.213348      -277.9193 
  35   2.0000     -10.165583      -276.6196 
  36   2.0000     -10.163462      -276.5619 
  37   2.0000      -1.060797       -28.8658 
  38   2.0000      -1.057051       -28.7638 
  39   2.0000      -1.050248       -28.5787 
  40   2.0000      -1.046046       -28.4644 
  41   2.0000      -1.042271       -28.3616 
  42   2.0000      -1.041411       -28.3382 
  43   2.0000      -1.039038       -28.2737 
  44   2.0000      -1.034869       -28.1602 
  45   2.0000      -1.032586       -28.0981 
  46   2.0000      -1.031075       -28.0570 
  47   2.0000      -1.030821       -28.0501 
  48   2.0000      -1.029431       -28.0122 
  49   2.0000      -1.028780       -27.9945 
  50   2.0000      -1.027229       -27.9523 
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 1379   0.0000       2.484753        67.6136 
 1380   0.0000       2.486374        67.6577 
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 1382   0.0000       2.493599        67.8543 
 1383   0.0000       2.497847        67.9699 
 1384   0.0000       2.498952        67.9999 
 1385   0.0000       2.502631        68.1001 
 1386   0.0000       2.503334        68.1192 
 1387   0.0000       2.509032        68.2742 
 1388   0.0000       2.511578        68.3435 
 1389   0.0000       2.511711        68.3471 
 1390   0.0000       2.515428        68.4483 
 1391   0.0000       2.519178        68.5503 
 1392   0.0000       2.519997        68.5726 
 1393   0.0000       2.523094        68.6569 
 1394   0.0000       2.526787        68.7574 
 1395   0.0000       2.529301        68.8258 
 1396   0.0000       2.532432        68.9110 
 1397   0.0000       2.534439        68.9656 
 1398   0.0000       2.538972        69.0889 
 1399   0.0000       2.541126        69.1476 
 1400   0.0000       2.543980        69.2252 
 1401   0.0000       2.548833        69.3573 
 1402   0.0000       2.552310        69.4519 
 1403   0.0000       2.557118        69.5827 
 1404   0.0000       2.560788        69.6826 
 1405   0.0000       2.563227        69.7489 
 1406   0.0000       2.570660        69.9512 
 1407   0.0000       2.575142        70.0732 
 1408   0.0000       2.578146        70.1549 
 1409   0.0000       2.578959        70.1770 
 1410   0.0000       2.584812        70.3363 
 1411   0.0000       2.590010        70.4778 
 1412   0.0000       2.592643        70.5494 
 1413   0.0000       2.595113        70.6166 
 1414   0.0000       2.604477        70.8714 
 1415   0.0000       2.605168        70.8902 
 1416   0.0000       2.609746        71.0148 
 1417   0.0000       2.615267        71.1650 
 1418   0.0000       2.619446        71.2788 
 1419   0.0000       2.626907        71.4818 
 1420   0.0000       2.628163        71.5159 
 1421   0.0000       2.632664        71.6384 
 1422   0.0000       2.636216        71.7351 
 1423   0.0000       2.639683        71.8294 
 1424   0.0000       2.646064        72.0031 
 1425   0.0000       2.649371        72.0931 
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 1427   0.0000       2.655930        72.2715 
 1428   0.0000       2.660696        72.4012 
 1429   0.0000       2.664687        72.5098 
 1430   0.0000       2.667943        72.5984 
 1431   0.0000       2.671375        72.6918 
 1432   0.0000       2.678644        72.8896 
 1433   0.0000       2.683261        73.0152 
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 1435   0.0000       2.694539        73.3221 
 1436   0.0000       2.703199        73.5578 
 1437   0.0000       2.706040        73.6351 
 1438   0.0000       2.708690        73.7072 
 1439   0.0000       2.716635        73.9234 
 1440   0.0000       2.721094        74.0447 
 1441   0.0000       2.725223        74.1571 
 1442   0.0000       2.734179        74.4008 
 1443   0.0000       2.742209        74.6193 
 1444   0.0000       2.749461        74.8166 
 1445   0.0000       2.756971        75.0210 
 1446   0.0000       2.765783        75.2608 
 1447   0.0000       2.780970        75.6740 
 1448   0.0000       2.782141        75.7059 
 1449   0.0000       2.783522        75.7435 
 1450   0.0000       2.787519        75.8522 
 1451   0.0000       2.790661        75.9378 
 1452   0.0000       2.805222        76.3340 
 1453   0.0000       2.810657        76.4819 
 1454   0.0000       2.814106        76.5757 
 1455   0.0000       2.820230        76.7424 
 1456   0.0000       2.825538        76.8868 
 1457   0.0000       2.830770        77.0292 
 1458   0.0000       2.839650        77.2708 
 1459   0.0000       2.862728        77.8988 
 1460   0.0000       2.867459        78.0275 
 1461   0.0000       2.878489        78.3277 
 1462   0.0000       2.880987        78.3956 
 1463   0.0000       2.890956        78.6669 
 1464   0.0000       2.896213        78.8100 
 1465   0.0000       2.905322        79.0578 
 1466   0.0000       2.914098        79.2966 
 1467   0.0000       2.925271        79.6007 
 1468   0.0000       2.965180        80.6867 
 1469   0.0000       2.968866        80.7869 
 1470   0.0000       2.981756        81.1377 
 1471   0.0000       2.990161        81.3664 
 1472   0.0000       3.031266        82.4849 
 1473   0.0000       3.058023        83.2130 
 1474   0.0000       3.078578        83.7724 
 1475   0.0000       3.092553        84.1526 
 1476   0.0000       3.099353        84.3377 
 1477   0.0000       3.128778        85.1384 
 1478   0.0000       3.139356        85.4262 
 1479   0.0000       3.154355        85.8344 
 1480   0.0000       3.172151        86.3186 
 1481   0.0000       3.177059        86.4522 
 1482   0.0000       3.183516        86.6279 
 1483   0.0000       3.201093        87.1062 
 1484   0.0000       3.205101        87.2152 
 1485   0.0000       3.211335        87.3849 
 1486   0.0000       3.226361        87.7937 
 1487   0.0000       3.231404        87.9310 
 1488   0.0000       3.240634        88.1821 
 1489   0.0000       3.242300        88.2275 
 1490   0.0000       3.246113        88.3312 
 1491   0.0000       3.250440        88.4490 
 1492   0.0000       3.253418        88.5300 
 1493   0.0000       3.254500        88.5594 
 1494   0.0000       3.262612        88.7802 
 1495   0.0000       3.265030        88.8460 
 1496   0.0000       3.268813        88.9489 
 1497   0.0000       3.275681        89.1358 
 1498   0.0000       3.279845        89.2491 
 1499   0.0000       3.284376        89.3724 
 1500   0.0000       3.288674        89.4894 
 1501   0.0000       3.291114        89.5558 
 1502   0.0000       3.298021        89.7437 
 1503   0.0000       3.300881        89.8216 
 1504   0.0000       3.303019        89.8797 
 1505   0.0000       3.309426        90.0540 
 1506   0.0000       3.313101        90.1541 
 1507   0.0000       3.319040        90.3157 
 1508   0.0000       3.321960        90.3951 
 1509   0.0000       3.325469        90.4906 
 1510   0.0000       3.327717        90.5518 
 1511   0.0000       3.333332        90.7046 
 1512   0.0000       3.334861        90.7462 
 1513   0.0000       3.341979        90.9399 
 1514   0.0000       3.343083        90.9699 
 1515   0.0000       3.348508        91.1175 
 1516   0.0000       3.349094        91.1335 
 1517   0.0000       3.356325        91.3303 
 1518   0.0000       3.358207        91.3815 
 1519   0.0000       3.360171        91.4349 
 1520   0.0000       3.360644        91.4478 
 1521   0.0000       3.367756        91.6413 
 1522   0.0000       3.369815        91.6973 
 1523   0.0000       3.371344        91.7389 
 1524   0.0000       3.375386        91.8489 
 1525   0.0000       3.377960        91.9190 
 1526   0.0000       3.383292        92.0641 
 1527   0.0000       3.384584        92.0992 
 1528   0.0000       3.388517        92.2062 
 1529   0.0000       3.389683        92.2380 
 1530   0.0000       3.393420        92.3396 
 1531   0.0000       3.394805        92.3773 
 1532   0.0000       3.398342        92.4736 
 1533   0.0000       3.403962        92.6265 
 1534   0.0000       3.407370        92.7192 
 1535   0.0000       3.410106        92.7937 
 1536   0.0000       3.411080        92.8202 
 1537   0.0000       3.418366        93.0185 
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 1539   0.0000       3.426105        93.2291 
 1540   0.0000       3.428073        93.2826 
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 1542   0.0000       3.433563        93.4320 
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 1547   0.0000       3.444471        93.7288 
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 1554   0.0000       3.461962        94.2048 
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 1556   0.0000       3.472937        94.5034 
 1557   0.0000       3.473797        94.5268 
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 1564   0.0000       3.491471        95.0077 
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 1566   0.0000       3.496504        95.1447 
 1567   0.0000       3.497946        95.1839 
 1568   0.0000       3.501205        95.2726 
 1569   0.0000       3.504348        95.3582 
 1570   0.0000       3.507916        95.4552 
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 1572   0.0000       3.511971        95.5656 
 1573   0.0000       3.513191        95.5988 
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 1575   0.0000       3.520542        95.7988 
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 1577   0.0000       3.524623        95.9099 
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 1580   0.0000       3.538508        96.2877 
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 1583   0.0000       3.547297        96.5269 
 1584   0.0000       3.548606        96.5625 
 1585   0.0000       3.551954        96.6536 
 1586   0.0000       3.554889        96.7334 
 1587   0.0000       3.558493        96.8315 
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 1593   0.0000       3.577400        97.3460 
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 1596   0.0000       3.585899        97.5773 
 1597   0.0000       3.588275        97.6419 
 1598   0.0000       3.589493        97.6751 
 1599   0.0000       3.590657        97.7067 
 1600   0.0000       3.600126        97.9644 
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 1603   0.0000       3.609469        98.2186 
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 1605   0.0000       3.614803        98.3638 
 1606   0.0000       3.616458        98.4088 
 1607   0.0000       3.619124        98.4814 
 1608   0.0000       3.623215        98.5927 
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 1776   0.0000       4.025505       109.5395 
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 1799   0.0000       4.064807       110.6090 
 1800   0.0000       4.066565       110.6569 
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 1814   0.0000       4.097665       111.5031 
 1815   0.0000       4.103596       111.6645 
 1816   0.0000       4.104654       111.6933 
 1817   0.0000       4.105832       111.7254 
 1818   0.0000       4.108568       111.7998 
 1819   0.0000       4.110580       111.8546 
 1820   0.0000       4.113177       111.9252 
 1821   0.0000       4.116989       112.0290 
 1822   0.0000       4.117746       112.0496 
 1823   0.0000       4.118644       112.0740 
 1824   0.0000       4.121429       112.1498 
 1825   0.0000       4.122976       112.1919 
 1826   0.0000       4.125208       112.2526 
 1827   0.0000       4.126444       112.2863 
 1828   0.0000       4.130029       112.3838 
 1829   0.0000       4.131076       112.4123 
 1830   0.0000       4.134389       112.5025 
 1831   0.0000       4.138883       112.6247 
 1832   0.0000       4.139992       112.6549 
 1833   0.0000       4.142143       112.7134 
 1834   0.0000       4.144526       112.7783 
 1835   0.0000       4.147096       112.8482 
 1836   0.0000       4.148156       112.8771 
 1837   0.0000       4.150246       112.9339 
 1838   0.0000       4.153414       113.0201 
 1839   0.0000       4.155733       113.0832 
 1840   0.0000       4.161007       113.2267 
 1841   0.0000       4.161895       113.2509 
 1842   0.0000       4.163992       113.3080 
 1843   0.0000       4.165750       113.3558 
 1844   0.0000       4.167273       113.3973 
 1845   0.0000       4.168989       113.4440 
 1846   0.0000       4.173982       113.5798 
 1847   0.0000       4.176253       113.6416 
 1848   0.0000       4.178311       113.6976 
 1849   0.0000       4.180012       113.7439 
 1850   0.0000       4.183788       113.8467 
 1851   0.0000       4.185764       113.9004 
 1852   0.0000       4.187982       113.9608 
 1853   0.0000       4.189025       113.9892 
 1854   0.0000       4.192988       114.0970 
 1855   0.0000       4.195464       114.1644 
 1856   0.0000       4.196809       114.2010 
 1857   0.0000       4.198612       114.2500 
 1858   0.0000       4.200908       114.3125 
 1859   0.0000       4.206640       114.4685 
 1860   0.0000       4.208224       114.5116 
 1861   0.0000       4.208512       114.5194 
 1862   0.0000       4.211273       114.5946 
 1863   0.0000       4.218656       114.7955 
 1864   0.0000       4.219239       114.8113 
 1865   0.0000       4.219841       114.8277 
 1866   0.0000       4.225347       114.9775 
 1867   0.0000       4.227382       115.0329 
 1868   0.0000       4.230262       115.1113 
 1869   0.0000       4.231124       115.1347 
 1870   0.0000       4.233282       115.1934 
 1871   0.0000       4.234074       115.2150 
 1872   0.0000       4.241359       115.4132 
 1873   0.0000       4.243167       115.4624 
 1874   0.0000       4.246105       115.5424 
 1875   0.0000       4.250567       115.6638 
 1876   0.0000       4.250771       115.6693 
 1877   0.0000       4.254367       115.7672 
 1878   0.0000       4.260249       115.9273 
 1879   0.0000       4.262053       115.9764 
 1880   0.0000       4.265048       116.0578 
 1881   0.0000       4.269338       116.1746 
 1882   0.0000       4.271146       116.2238 
 1883   0.0000       4.275759       116.3493 
 1884   0.0000       4.278320       116.4190 
 1885   0.0000       4.281683       116.5105 
 1886   0.0000       4.284897       116.5980 
 1887   0.0000       4.287864       116.6787 
 1888   0.0000       4.290610       116.7534 
 1889   0.0000       4.293589       116.8345 
 1890   0.0000       4.295888       116.8971 
 1891   0.0000       4.300707       117.0282 
 1892   0.0000       4.302594       117.0795 
 1893   0.0000       4.305158       117.1493 
 1894   0.0000       4.308496       117.2401 
 1895   0.0000       4.309903       117.2784 
 1896   0.0000       4.312427       117.3471 
 1897   0.0000       4.317973       117.4980 
 1898   0.0000       4.324706       117.6812 
 1899   0.0000       4.329057       117.7996 
 1900   0.0000       4.329765       117.8189 
 1901   0.0000       4.333135       117.9106 
 1902   0.0000       4.337441       118.0278 
 1903   0.0000       4.341778       118.1458 
 1904   0.0000       4.345362       118.2433 
 1905   0.0000       4.346739       118.2808 
 1906   0.0000       4.351085       118.3990 
 1907   0.0000       4.355736       118.5256 
 1908   0.0000       4.358399       118.5981 
 1909   0.0000       4.361383       118.6793 
 1910   0.0000       4.364200       118.7559 
 1911   0.0000       4.369537       118.9012 
 1912   0.0000       4.372146       118.9721 
 1913   0.0000       4.376031       119.0779 
 1914   0.0000       4.378461       119.1440 
 1915   0.0000       4.382727       119.2601 
 1916   0.0000       4.386493       119.3626 
 1917   0.0000       4.389958       119.4568 
 1918   0.0000       4.391717       119.5047 
 1919   0.0000       4.398038       119.6767 
 1920   0.0000       4.401299       119.7654 
 1921   0.0000       4.404407       119.8500 
 1922   0.0000       4.409734       119.9950 
 1923   0.0000       4.412617       120.0734 
 1924   0.0000       4.421175       120.3063 
 1925   0.0000       4.423847       120.3790 
 1926   0.0000       4.428959       120.5181 
 1927   0.0000       4.432992       120.6279 
 1928   0.0000       4.433658       120.6460 
 1929   0.0000       4.437970       120.7633 
 1930   0.0000       4.444533       120.9419 
 1931   0.0000       4.445363       120.9645 
 1932   0.0000       4.456045       121.2551 
 1933   0.0000       4.459547       121.3504 
 1934   0.0000       4.466478       121.5390 
 1935   0.0000       4.471000       121.6621 
 1936   0.0000       4.471929       121.6874 
 1937   0.0000       4.480943       121.9326 
 1938   0.0000       4.483368       121.9986 
 1939   0.0000       4.488877       122.1485 
 1940   0.0000       4.492706       122.2528 
 1941   0.0000       4.499065       122.4258 
 1942   0.0000       4.500905       122.4759 
 1943   0.0000       4.504774       122.5811 
 1944   0.0000       4.513661       122.8230 
 1945   0.0000       4.520221       123.0015 
 1946   0.0000       4.532771       123.3430 
 1947   0.0000       4.536144       123.4347 
 1948   0.0000       4.538724       123.5050 
 1949   0.0000       4.547079       123.7323 
 1950   0.0000       4.554926       123.9458 
 1951   0.0000       4.558708       124.0487 
 1952   0.0000       4.568288       124.3094 
 1953   0.0000       4.569097       124.3315 
 1954   0.0000       4.581022       124.6560 
 1955   0.0000       4.585846       124.7872 
 1956   0.0000       4.592611       124.9713 
 1957   0.0000       4.603026       125.2547 
 1958   0.0000       4.608462       125.4026 
 1959   0.0000       4.610382       125.4549 
 1960   0.0000       4.615580       125.5963 
 1961   0.0000       4.626568       125.8953 
 1962   0.0000       4.627242       125.9136 
 1963   0.0000       4.629136       125.9652 
 1964   0.0000       4.632699       126.0621 
 1965   0.0000       4.637993       126.2062 
 1966   0.0000       4.642742       126.3354 
 1967   0.0000       4.647406       126.4623 
 1968   0.0000       4.652163       126.5918 
 1969   0.0000       4.654533       126.6563 
 1970   0.0000       4.655967       126.6953 
 1971   0.0000       4.664348       126.9234 
 1972   0.0000       4.668393       127.0334 
 1973   0.0000       4.675249       127.2200 
 1974   0.0000       4.678722       127.3145 
 1975   0.0000       4.682136       127.4074 
 1976   0.0000       4.683061       127.4326 
 1977   0.0000       4.686930       127.5379 
 1978   0.0000       4.689878       127.6181 
 1979   0.0000       4.692485       127.6890 
 1980   0.0000       4.694327       127.7391 
 1981   0.0000       4.699576       127.8820 
 1982   0.0000       4.701481       127.9338 
 1983   0.0000       4.704121       128.0056 
 1984   0.0000       4.706626       128.0738 
 1985   0.0000       4.710368       128.1756 
 1986   0.0000       4.711471       128.2056 
 1987   0.0000       4.714448       128.2866 
 1988   0.0000       4.716687       128.3476 
 1989   0.0000       4.720845       128.4607 
 1990   0.0000       4.723969       128.5457 
 1991   0.0000       4.724614       128.5633 
 1992   0.0000       4.727541       128.6429 
 1993   0.0000       4.728348       128.6649 
 1994   0.0000       4.730637       128.7272 
 1995   0.0000       4.736340       128.8824 
 1996   0.0000       4.739318       128.9634 
 1997   0.0000       4.740834       129.0047 
 1998   0.0000       4.743345       129.0730 
 1999   0.0000       4.748563       129.2150 
 2000   0.0000       4.751683       129.2999 
 2001   0.0000       4.754366       129.3729 
 2002   0.0000       4.757565       129.4599 
 2003   0.0000       4.758206       129.4774 
 2004   0.0000       4.760340       129.5354 
 2005   0.0000       4.763102       129.6106 
 2006   0.0000       4.765805       129.6841 
 2007   0.0000       4.768166       129.7484 
 2008   0.0000       4.772285       129.8605 
 2009   0.0000       4.774706       129.9263 
 2010   0.0000       4.777126       129.9922 
 2011   0.0000       4.779543       130.0580 
 2012   0.0000       4.780932       130.0958 
 2013   0.0000       4.782075       130.1269 
 2014   0.0000       4.785437       130.2184 
 2015   0.0000       4.788181       130.2930 
 2016   0.0000       4.789902       130.3399 
 2017   0.0000       4.796956       130.5318 
 2018   0.0000       4.797299       130.5411 
 2019   0.0000       4.800881       130.6386 
 2020   0.0000       4.802921       130.6941 
 2021   0.0000       4.803949       130.7221 
 2022   0.0000       4.805498       130.7642 
 2023   0.0000       4.805934       130.7761 
 2024   0.0000       4.809208       130.8652 
 2025   0.0000       4.812064       130.9429 
 2026   0.0000       4.813408       130.9795 
 2027   0.0000       4.816243       131.0566 
 2028   0.0000       4.818450       131.1167 
 2029   0.0000       4.820578       131.1746 
 2030   0.0000       4.823136       131.2442 
 2031   0.0000       4.826907       131.3468 
 2032   0.0000       4.828969       131.4029 
 2033   0.0000       4.831375       131.4684 
 2034   0.0000       4.832092       131.4879 
 2035   0.0000       4.835984       131.5938 
 2036   0.0000       4.838594       131.6648 
 2037   0.0000       4.842538       131.7722 
 2038   0.0000       4.844629       131.8290 
 2039   0.0000       4.847355       131.9032 
 2040   0.0000       4.848428       131.9324 
 2041   0.0000       4.852739       132.0498 
 2042   0.0000       4.855355       132.1209 
 2043   0.0000       4.857351       132.1752 
 2044   0.0000       4.859498       132.2337 
 2045   0.0000       4.864512       132.3701 
 2046   0.0000       4.866439       132.4225 
 2047   0.0000       4.869272       132.4996 
 2048   0.0000       4.871300       132.5548 
 2049   0.0000       4.875318       132.6642 
 2050   0.0000       4.878251       132.7440 
 2051   0.0000       4.881916       132.8437 
 2052   0.0000       4.884466       132.9131 
 2053   0.0000       4.885062       132.9293 
 2054   0.0000       4.889880       133.0604 
 2055   0.0000       4.892384       133.1285 
 2056   0.0000       4.895414       133.2110 
 2057   0.0000       4.896444       133.2390 
 2058   0.0000       4.901321       133.3717 
 2059   0.0000       4.902644       133.4077 
 2060   0.0000       4.905051       133.4732 
 2061   0.0000       4.907907       133.5509 
 2062   0.0000       4.911648       133.6527 
 2063   0.0000       4.913784       133.7109 
 2064   0.0000       4.915264       133.7511 
 2065   0.0000       4.917196       133.8037 
 2066   0.0000       4.920477       133.8930 
 2067   0.0000       4.925773       134.0371 
 2068   0.0000       4.927497       134.0840 
 2069   0.0000       4.930658       134.1700 
 2070   0.0000       4.933255       134.2407 
 2071   0.0000       4.936230       134.3216 
 2072   0.0000       4.938850       134.3929 
 2073   0.0000       4.945652       134.5780 
 2074   0.0000       4.948478       134.6549 
 2075   0.0000       4.954819       134.8275 
 2076   0.0000       4.957516       134.9009 
 2077   0.0000       4.959909       134.9660 
 2078   0.0000       4.965291       135.1124 
 2079   0.0000       4.966428       135.1434 
 2080   0.0000       4.972172       135.2997 
 2081   0.0000       4.977515       135.4451 
 2082   0.0000       4.984454       135.6339 
 2083   0.0000       4.988433       135.7422 
 2084   0.0000       4.989362       135.7674 
 2085   0.0000       4.995441       135.9329 
 2086   0.0000       4.997890       135.9995 
 2087   0.0000       5.000463       136.0695 
 2088   0.0000       5.003625       136.1556 
 2089   0.0000       5.010081       136.3312 
 2090   0.0000       5.011786       136.3776 
 2091   0.0000       5.016638       136.5097 
 2092   0.0000       5.018557       136.5619 
 2093   0.0000       5.025801       136.7590 
 2094   0.0000       5.027008       136.7919 
 2095   0.0000       5.028903       136.8434 
 2096   0.0000       5.033435       136.9667 
 2097   0.0000       5.038044       137.0922 
 2098   0.0000       5.041852       137.1958 
 2099   0.0000       5.044545       137.2691 
 2100   0.0000       5.046971       137.3351 
 2101   0.0000       5.052099       137.4746 
 2102   0.0000       5.056592       137.5969 
 2103   0.0000       5.059862       137.6858 
 2104   0.0000       5.063416       137.7825 
 2105   0.0000       5.065765       137.8465 
 2106   0.0000       5.071005       137.9891 
 2107   0.0000       5.073720       138.0629 
 2108   0.0000       5.079117       138.2098 
 2109   0.0000       5.084243       138.3493 
 2110   0.0000       5.086036       138.3981 
 2111   0.0000       5.095915       138.6669 
 2112   0.0000       5.100392       138.7887 
 2113   0.0000       5.103152       138.8638 
 2114   0.0000       5.104005       138.8870 
 2115   0.0000       5.106828       138.9639 
 2116   0.0000       5.111799       139.0991 
 2117   0.0000       5.115978       139.2128 
 2118   0.0000       5.118451       139.2801 
 2119   0.0000       5.119831       139.3177 
 2120   0.0000       5.127230       139.5190 
 2121   0.0000       5.127961       139.5389 
 2122   0.0000       5.131066       139.6234 
 2123   0.0000       5.135139       139.7342 
 2124   0.0000       5.138900       139.8366 
 2125   0.0000       5.140250       139.8733 
 2126   0.0000       5.146044       140.0310 
 2127   0.0000       5.150030       140.1394 
 2128   0.0000       5.151882       140.1898 
 2129   0.0000       5.156363       140.3118 
 2130   0.0000       5.162356       140.4748 
 2131   0.0000       5.167094       140.6038 
 2132   0.0000       5.168584       140.6443 
 2133   0.0000       5.170235       140.6892 
 2134   0.0000       5.175409       140.8300 
 2135   0.0000       5.182365       141.0193 
 2136   0.0000       5.188996       141.1998 
 2137   0.0000       5.193718       141.3283 
 2138   0.0000       5.197684       141.4362 
 2139   0.0000       5.206169       141.6671 
 2140   0.0000       5.207856       141.7130 
 2141   0.0000       5.211376       141.8088 
 2142   0.0000       5.216816       141.9568 
 2143   0.0000       5.221184       142.0757 
 2144   0.0000       5.224537       142.1669 
 2145   0.0000       5.230295       142.3236 
 2146   0.0000       5.232616       142.3867 
 2147   0.0000       5.235050       142.4530 
 2148   0.0000       5.246027       142.7517 
 2149   0.0000       5.249668       142.8507 
 2150   0.0000       5.254451       142.9809 
 2151   0.0000       5.261931       143.1844 
 2152   0.0000       5.273672       143.5039 
 2153   0.0000       5.274884       143.5369 
 2154   0.0000       5.284579       143.8007 
 2155   0.0000       5.287395       143.8773 
 2156   0.0000       5.292046       144.0039 
 2157   0.0000       5.301311       144.2560 
 2158   0.0000       5.302030       144.2756 
 2159   0.0000       5.306621       144.4005 
 2160   0.0000       5.308637       144.4553 
 2161   0.0000       5.322948       144.8448 
 2162   0.0000       5.328422       144.9937 
 2163   0.0000       5.332443       145.1032 
 2164   0.0000       5.339541       145.2963 
 2165   0.0000       5.341851       145.3591 
 2166   0.0000       5.352027       145.6361 
 2167   0.0000       5.359535       145.8404 
 2168   0.0000       5.366599       146.0326 
 2169   0.0000       5.369651       146.1156 
 2170   0.0000       5.379517       146.3841 
 2171   0.0000       5.382497       146.4652 
 2172   0.0000       5.398446       146.8992 
 2173   0.0000       5.403472       147.0360 
 2174   0.0000       5.408077       147.1613 
 2175   0.0000       5.409437       147.1983 
 2176   0.0000       5.415737       147.3697 
 2177   0.0000       5.427748       147.6965 
 2178   0.0000       5.432816       147.8344 
 2179   0.0000       5.437913       147.9731 
 2180   0.0000       5.452022       148.3571 
 2181   0.0000       5.459560       148.5622 
 2182   0.0000       5.471084       148.8758 
 2183   0.0000       5.474550       148.9701 
 2184   0.0000       5.480231       149.1247 
 2185   0.0000       5.493137       149.4759 
 2186   0.0000       5.500165       149.6671 
 2187   0.0000       5.512639       150.0065 
 2188   0.0000       5.548383       150.9792 
 2189   0.0000       5.554457       151.1445 
 2190   0.0000       5.586723       152.0225 
 2191   0.0000       5.593325       152.2021 
 2192   0.0000       5.601305       152.4193 
 2193   0.0000       5.610126       152.6593 
 2194   0.0000       5.615676       152.8103 
 2195   0.0000       5.640720       153.4918 
 2196   0.0000       5.647068       153.6645 
 2197   0.0000       5.652761       153.8194 
 2198   0.0000       5.659740       154.0094 
 2199   0.0000       5.673028       154.3709 
 2200   0.0000       5.676352       154.4614 
 2201   0.0000       5.688933       154.8037 
 2202   0.0000       5.699713       155.0971 
 2203   0.0000       5.710296       155.3850 
 2204   0.0000       5.720439       155.6611 
 2205   0.0000       5.729334       155.9031 
 2206   0.0000       5.733111       156.0059 
 2207   0.0000       5.736602       156.1009 
 2208   0.0000       5.739960       156.1923 
 2209   0.0000       5.745537       156.3440 
 2210   0.0000       5.762032       156.7929 
 2211   0.0000       5.770531       157.0241 
 2212   0.0000       5.771916       157.0618 
 2213   0.0000       5.780251       157.2886 
 2214   0.0000       5.790394       157.5646 
 2215   0.0000       5.800975       157.8526 
 2216   0.0000       5.806320       157.9980 
 2217   0.0000       5.811548       158.1403 
 2218   0.0000       5.818588       158.3318 
 2219   0.0000       5.827304       158.5690 
 2220   0.0000       5.832974       158.7233 
 2221   0.0000       5.838402       158.8710 
 2222   0.0000       5.840435       158.9263 
 2223   0.0000       5.857695       159.3960 
 2224   0.0000       5.861121       159.4892 
 2225   0.0000       5.872511       159.7991 
 2226   0.0000       5.883411       160.0957 
 2227   0.0000       5.886359       160.1760 
 2228   0.0000       5.894737       160.4039 
 2229   0.0000       5.898693       160.5116 
 2230   0.0000       5.914732       160.9481 
 2231   0.0000       5.922359       161.1556 
 2232   0.0000       5.933096       161.4478 
 2233   0.0000       5.949479       161.8935 
 2234   0.0000       5.951960       161.9611 
 2235   0.0000       5.956786       162.0924 
 2236   0.0000       5.959497       162.1662 
 2237   0.0000       5.963442       162.2735 
 2238   0.0000       5.970566       162.4673 
 2239   0.0000       5.974275       162.5683 
 2240   0.0000       5.978856       162.6929 
 2241   0.0000       5.988759       162.9624 
 2242   0.0000       5.994903       163.1296 
 2243   0.0000       6.005923       163.4295 
 2244   0.0000       6.008054       163.4875 
 2245   0.0000       6.009271       163.5206 
 2246   0.0000       6.012762       163.6156 
 2247   0.0000       6.013892       163.6463 
 2248   0.0000       6.022301       163.8751 
 2249   0.0000       6.027140       164.0068 
 2250   0.0000       6.032351       164.1486 
 2251   0.0000       6.034962       164.2197 
 2252   0.0000       6.036995       164.2750 
 2253   0.0000       6.042800       164.4329 
 2254   0.0000       6.045568       164.5083 
 2255   0.0000       6.046872       164.5437 
 2256   0.0000       6.050658       164.6468 
 2257   0.0000       6.052920       164.7083 
 2258   0.0000       6.055316       164.7735 
 2259   0.0000       6.057022       164.8200 
 2260   0.0000       6.059140       164.8776 
 2261   0.0000       6.064260       165.0169 
 2262   0.0000       6.067512       165.1054 
 2263   0.0000       6.068592       165.1348 
 2264   0.0000       6.069118       165.1491 
 2265   0.0000       6.074871       165.3056 
 2266   0.0000       6.078262       165.3979 
 2267   0.0000       6.081647       165.4900 
 2268   0.0000       6.087157       165.6400 
 2269   0.0000       6.088055       165.6644 
 2270   0.0000       6.094859       165.8495 
 2271   0.0000       6.097593       165.9239 
 2272   0.0000       6.100943       166.0151 
 2273   0.0000       6.106078       166.1548 
 2274   0.0000       6.111353       166.2984 
 2275   0.0000       6.118625       166.4962 
 2276   0.0000       6.129499       166.7921 
 2277   0.0000       6.133709       166.9067 
 2278   0.0000       6.143358       167.1693 
 2279   0.0000       6.148558       167.3108 
 2280   0.0000       6.149995       167.3499 
 2281   0.0000       6.152074       167.4064 
 2282   0.0000       6.155124       167.4894 
 2283   0.0000       6.162010       167.6768 
 2284   0.0000       6.165970       167.7846 
 2285   0.0000       6.169820       167.8893 
 2286   0.0000       6.170795       167.9159 
 2287   0.0000       6.174767       168.0239 
 2288   0.0000       6.181355       168.2032 
 2289   0.0000       6.185111       168.3054 
 2290   0.0000       6.188374       168.3942 
 2291   0.0000       6.199720       168.7030 
 2292   0.0000       6.214895       169.1159 
 2293   0.0000       6.216655       169.1638 
 2294   0.0000       6.231154       169.5583 
 2295   0.0000       6.233541       169.6233 
 2296   0.0000       6.235162       169.6674 
 2297   0.0000       6.244058       169.9094 
 2298   0.0000       6.250106       170.0740 
 2299   0.0000       6.253985       170.1796 
 2300   0.0000       6.261049       170.3718 
 2301   0.0000       6.266198       170.5119 
 2302   0.0000       6.267577       170.5494 
 2303   0.0000       6.270644       170.6329 
 2304   0.0000       6.272221       170.6758 
 2305   0.0000       6.275827       170.7739 
 2306   0.0000       6.281147       170.9187 
 2307   0.0000       6.289215       171.1382 
 2308   0.0000       6.293487       171.2545 
 2309   0.0000       6.307443       171.6343 
 2310   0.0000       6.309456       171.6890 
 2311   0.0000       6.322449       172.0426 
 2312   0.0000       6.330976       172.2746 
 2313   0.0000       6.332931       172.3278 
 2314   0.0000       6.339677       172.5114 
 2315   0.0000       6.340608       172.5367 
 2316   0.0000       6.352833       172.8694 
 2317   0.0000       6.357176       172.9875 
 2318   0.0000       6.361786       173.1130 
 2319   0.0000       6.370903       173.3611 
 2320   0.0000       6.386390       173.7825 
 2321   0.0000       6.406650       174.3338 
 2322   0.0000       6.408991       174.3975 
 2323   0.0000       6.413391       174.5172 
 2324   0.0000       6.420896       174.7215 
 2325   0.0000       6.427926       174.9128 
 2326   0.0000       6.434491       175.0914 
 2327   0.0000       6.448224       175.4651 
 2328   0.0000       6.449487       175.4995 
 2329   0.0000       6.455937       175.6750 
 2330   0.0000       6.463629       175.8843 
 2331   0.0000       6.468965       176.0295 
 2332   0.0000       6.474376       176.1767 
 2333   0.0000       6.485535       176.4804 
 2334   0.0000       6.488587       176.5634 
 2335   0.0000       6.489354       176.5843 
 2336   0.0000       6.499714       176.8662 
 2337   0.0000       6.507952       177.0904 
 2338   0.0000       6.510835       177.1688 
 2339   0.0000       6.512334       177.2096 
 2340   0.0000       6.521184       177.4504 
 2341   0.0000       6.526791       177.6030 
 2342   0.0000       6.535320       177.8351 
 2343   0.0000       6.538529       177.9224 
 2344   0.0000       6.539404       177.9462 
 2345   0.0000       6.542661       178.0348 
 2346   0.0000       6.550746       178.2549 
 2347   0.0000       6.553219       178.3222 
 2348   0.0000       6.556775       178.4189 
 2349   0.0000       6.558902       178.4768 
 2350   0.0000       6.562385       178.5716 
 2351   0.0000       6.565690       178.6615 
 2352   0.0000       6.568622       178.7413 
 2353   0.0000       6.570614       178.7955 
 2354   0.0000       6.571619       178.8228 
 2355   0.0000       6.574255       178.8946 
 2356   0.0000       6.575757       178.9354 
 2357   0.0000       6.579021       179.0243 
 2358   0.0000       6.581932       179.1035 
 2359   0.0000       6.583843       179.1555 
 2360   0.0000       6.586187       179.2193 
 2361   0.0000       6.588415       179.2799 
 2362   0.0000       6.588882       179.2926 
 2363   0.0000       6.591851       179.3734 
 2364   0.0000       6.594578       179.4476 
 2365   0.0000       6.595761       179.4798 
 2366   0.0000       6.598848       179.5638 
 2367   0.0000       6.604578       179.7197 
 2368   0.0000       6.606718       179.7779 
 2369   0.0000       6.612194       179.9270 
 2370   0.0000       6.614216       179.9820 
 2371   0.0000       6.616292       180.0385 
 2372   0.0000       6.619261       180.1192 
 2373   0.0000       6.621137       180.1703 
 2374   0.0000       6.623080       180.2232 
 2375   0.0000       6.623569       180.2365 
 2376   0.0000       6.624422       180.2597 
 2377   0.0000       6.626033       180.3035 
 2378   0.0000       6.627600       180.3462 
 2379   0.0000       6.630376       180.4217 
 2380   0.0000       6.633239       180.4996 
 2381   0.0000       6.634163       180.5248 
 2382   0.0000       6.635191       180.5527 
 2383   0.0000       6.636261       180.5818 
 2384   0.0000       6.638402       180.6401 
 2385   0.0000       6.641143       180.7147 
 2386   0.0000       6.644158       180.7967 
 2387   0.0000       6.644742       180.8126 
 2388   0.0000       6.646041       180.8480 
 2389   0.0000       6.648793       180.9229 
 2390   0.0000       6.650301       180.9639 
 2391   0.0000       6.651687       181.0016 
 2392   0.0000       6.654563       181.0799 
 2393   0.0000       6.655044       181.0930 
 2394   0.0000       6.657894       181.1705 
 2395   0.0000       6.659455       181.2130 
 2396   0.0000       6.662594       181.2984 
 2397   0.0000       6.665534       181.3784 
 2398   0.0000       6.668192       181.4507 
 2399   0.0000       6.670029       181.5007 
 2400   0.0000       6.672357       181.5641 
 2401   0.0000       6.673969       181.6079 
 2402   0.0000       6.676184       181.6682 
 2403   0.0000       6.678077       181.7197 
 2404   0.0000       6.678617       181.7344 
 2405   0.0000       6.680399       181.7829 
 2406   0.0000       6.682290       181.8344 
 2407   0.0000       6.684134       181.8845 
 2408   0.0000       6.685835       181.9308 
 2409   0.0000       6.687703       181.9816 
 2410   0.0000       6.689586       182.0329 
 2411   0.0000       6.690904       182.0688 
 2412   0.0000       6.691181       182.0763 
 2413   0.0000       6.696275       182.2149 
 2414   0.0000       6.701992       182.3705 
 2415   0.0000       6.702624       182.3877 
 2416   0.0000       6.705960       182.4785 
 2417   0.0000       6.709623       182.5781 
 2418   0.0000       6.710075       182.5904 
 2419   0.0000       6.711518       182.6297 
 2420   0.0000       6.712603       182.6592 
 2421   0.0000       6.715726       182.7442 
 2422   0.0000       6.717481       182.7920 
 2423   0.0000       6.718878       182.8300 
 2424   0.0000       6.721309       182.8961 
 2425   0.0000       6.722314       182.9235 
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 2427   0.0000       6.724957       182.9954 
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 2432   0.0000       6.733986       183.2411 
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 2435   0.0000       6.738336       183.3595 
 2436   0.0000       6.741768       183.4528 
 2437   0.0000       6.742366       183.4691 
 2438   0.0000       6.743410       183.4975 
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 2442   0.0000       6.751632       183.7212 
 2443   0.0000       6.753510       183.7724 
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 2445   0.0000       6.758809       183.9165 
 2446   0.0000       6.762627       184.0204 
 2447   0.0000       6.764736       184.0778 
 2448   0.0000       6.766777       184.1334 
 2449   0.0000       6.767941       184.1650 
 2450   0.0000       6.768535       184.1812 
 2451   0.0000       6.772802       184.2973 
 2452   0.0000       6.775116       184.3603 
 2453   0.0000       6.775894       184.3814 
 2454   0.0000       6.779817       184.4882 
 2455   0.0000       6.780587       184.5091 
 2456   0.0000       6.783696       184.5938 
 2457   0.0000       6.785316       184.6378 
 2458   0.0000       6.786816       184.6786 
 2459   0.0000       6.789223       184.7441 
 2460   0.0000       6.793173       184.8516 
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 2469   0.0000       6.816469       185.4856 
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 2506   0.0000       6.899793       187.7529 
 2507   0.0000       6.901540       187.8005 
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 2515   0.0000       6.929448       188.5599 
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 2520   0.0000       6.940558       188.8622 
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 2522   0.0000       6.952695       189.1924 
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 2524   0.0000       6.958957       189.3629 
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 2526   0.0000       6.964330       189.5090 
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 2529   0.0000       6.981711       189.9820 
 2530   0.0000       6.983696       190.0360 
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 2532   0.0000       6.993048       190.2905 
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 2534   0.0000       7.002743       190.5543 
 2535   0.0000       7.010476       190.7648 
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 2542   0.0000       7.042019       191.6231 
 2543   0.0000       7.050755       191.8608 
 2544   0.0000       7.052865       191.9182 
 2545   0.0000       7.058436       192.0698 
 2546   0.0000       7.064808       192.2432 
 2547   0.0000       7.074854       192.5166 
 2548   0.0000       7.087812       192.8692 
 2549   0.0000       7.097042       193.1203 
 2550   0.0000       7.098573       193.1620 
 2551   0.0000       7.102228       193.2614 
 2552   0.0000       7.106726       193.3838 
 2553   0.0000       7.131560       194.0596 
 2554   0.0000       7.137095       194.2102 
 2555   0.0000       7.143998       194.3981 
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 2557   0.0000       7.154985       194.6970 
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 2654   0.0000       8.196973       223.0510 
 2655   0.0000       8.210382       223.4158 
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 2657   0.0000       8.245054       224.3593 
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 2663   0.0000       8.301265       225.8889 
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 2672   0.0000       8.549996       232.6572 
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 2674   0.0000      12.842266       349.4558 
 2675   0.0000      13.025289       354.4361 
 2676   0.0000      13.234929       360.1407 
 2677   0.0000      13.239461       360.2640 
 2678   0.0000      13.259899       360.8202 
 2679   0.0000      13.357618       363.4793 
 2680   0.0000      13.463300       366.3550 
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 2684   0.0000      13.745594       374.0366 
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 2686   0.0000      13.869693       377.4135 
 2687   0.0000      13.938413       379.2835 
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 2689   0.0000      13.997252       380.8846 
 2690   0.0000      14.065269       382.7354 
 2691   0.0000      14.118216       384.1762 
 2692   0.0000      14.170153       385.5895 
 2693   0.0000      14.178753       385.8235 
 2694   0.0000      14.255534       387.9128 
 2695   0.0000      14.291817       388.9001 
 2696   0.0000      14.319589       389.6558 
 2697   0.0000      14.376797       391.2125 
 2698   0.0000      14.490744       394.3132 
 2699   0.0000      14.555374       396.0719 
 2700   0.0000      14.706334       400.1797 
 2701   0.0000      14.767327       401.8394 
 2702   0.0000      14.890408       405.1886 
 2703   0.0000      15.076790       410.2603 
 2704   0.0000      15.114544       411.2877 
 2705   0.0000      15.436386       420.0454 
 2706   0.0000      15.798816       429.9076 
 2707   0.0000      15.941170       433.7813 
 2708   0.0000      16.418151       446.7606 
 2709   0.0000      16.678106       453.8343 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.478752
   1 H :    0.158504
   2 H :    0.181739
   3 C :   -0.061493
   4 H :    0.172738
   5 H :    0.179040
   6 C :   -0.297104
   7 H :    0.166704
   8 H :    0.173291
   9 C :   -0.366023
  10 H :    0.215768
  11 H :    0.305287
  12 O :   -0.522110
  13 H :    0.294844
  14 O :   -0.294601
  15 H :    0.146131
  16 O :   -0.680022
  17 H :    0.363290
  18 H :    0.272242
  19 O :   -0.589928
  20 H :    0.247217
  21 H :    0.300596
  22 O :   -0.574860
  23 H :    0.224480
  24 H :    0.304421
  25 O :   -0.561950
  26 H :    0.265979
  27 H :    0.300488
  28 O :   -0.530023
  29 H :    0.239739
  30 H :    0.284887
  31 O :   -0.626414
  32 H :    0.317547
  33 H :    0.325330
  34 O :   -0.544373
  35 H :    0.214565
  36 H :    0.322002
  37 O :   -0.600720
  38 H :    0.288875
  39 H :    0.275989
  40 O :   -0.566984
  41 H :    0.281732
  42 H :    0.296716
  43 O :   -0.594641
  44 H :    0.338799
  45 H :    0.282664
  46 O :   -0.530112
  47 H :    0.208592
  48 H :    0.317305
  49 O :   -0.579288
  50 H :    0.331952
  51 H :    0.307232
  52 O :   -0.572685
  53 H :    0.324958
  54 H :    0.265479
  55 O :   -0.588457
  56 H :    0.276325
  57 H :    0.301466
  58 O :   -0.554477
  59 H :    0.316753
  60 H :    0.227196
  61 O :   -0.476312
  62 H :    0.232506
  63 H :    0.242810
  64 O :   -0.496937
  65 H :    0.228601
  66 H :    0.291118
  67 O :   -0.704687
  68 H :    0.320763
  69 H :    0.360368
  70 O :   -0.479301
  71 H :    0.210874
  72 H :    0.313640
  73 O :   -0.549133
  74 H :    0.264532
  75 H :    0.310773
  76 O :   -0.500042
  77 H :    0.273235
  78 H :    0.243419
  79 O :   -0.616764
  80 H :    0.280589
  81 H :    0.288370
  82 O :   -0.485811
  83 H :    0.237668
  84 H :    0.240045
  85 O :   -0.574506
  86 H :    0.290508
  87 H :    0.295949
  88 O :   -0.576671
  89 H :    0.254989
  90 H :    0.337439
  91 O :   -0.519122
  92 H :    0.274271
  93 H :    0.241426
  94 O :   -0.633942
  95 H :    0.330897
  96 H :    0.307508
  97 O :   -0.508311
  98 H :    0.223617
  99 H :    0.290942
 100 O :   -0.493658
 101 H :    0.299199
 102 H :    0.221140
 103 O :   -0.613633
 104 H :    0.279606
 105 H :    0.310795
 106 O :   -0.519326
 107 H :    0.209282
 108 H :    0.337432
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.557663
   1 H :    0.166521
   2 H :    0.176098
   3 C :   -0.377308
   4 H :    0.173115
   5 H :    0.140628
   6 C :   -0.382816
   7 H :    0.180979
   8 H :    0.153471
   9 C :   -0.592020
  10 H :    0.130881
  11 H :    0.147148
  12 O :    0.278651
  13 H :   -0.091475
  14 O :    0.341402
  15 H :   -0.142493
  16 O :    0.183849
  17 H :   -0.088725
  18 H :   -0.098123
  19 O :    0.299482
  20 H :   -0.186307
  21 H :   -0.147294
  22 O :    0.310483
  23 H :   -0.174454
  24 H :   -0.132053
  25 O :    0.262257
  26 H :   -0.155918
  27 H :   -0.154284
  28 O :    0.243315
  29 H :   -0.113301
  30 H :   -0.182922
  31 O :    0.195781
  32 H :   -0.096285
  33 H :   -0.057402
  34 O :    0.180692
  35 H :   -0.146402
  36 H :   -0.048029
  37 O :    0.169197
  38 H :   -0.149461
  39 H :   -0.064569
  40 O :    0.216604
  41 H :   -0.098770
  42 H :   -0.058994
  43 O :    0.191494
  44 H :   -0.057108
  45 H :   -0.123560
  46 O :    0.245838
  47 H :   -0.145436
  48 H :   -0.057208
  49 O :    0.281947
  50 H :   -0.071849
  51 H :   -0.074771
  52 O :    0.248161
  53 H :   -0.046122
  54 H :   -0.202917
  55 O :    0.155139
  56 H :   -0.116877
  57 H :   -0.084668
  58 O :    0.239002
  59 H :   -0.161278
  60 H :   -0.128128
  61 O :    0.192591
  62 H :   -0.143251
  63 H :   -0.106009
  64 O :    0.252751
  65 H :   -0.093307
  66 H :   -0.081758
  67 O :    0.091439
  68 H :   -0.083059
  69 H :   -0.064847
  70 O :    0.384406
  71 H :   -0.183069
  72 H :   -0.107749
  73 O :    0.304625
  74 H :   -0.116784
  75 H :   -0.073846
  76 O :    0.281894
  77 H :   -0.163995
  78 H :   -0.086182
  79 O :    0.230812
  80 H :   -0.153302
  81 H :   -0.143804
  82 O :    0.257679
  83 H :   -0.114947
  84 H :   -0.169780
  85 O :    0.197348
  86 H :   -0.095456
  87 H :   -0.104832
  88 O :    0.161022
  89 H :   -0.096696
  90 H :   -0.085327
  91 O :    0.296521
  92 H :   -0.124957
  93 H :   -0.205059
  94 O :    0.260338
  95 H :   -0.152530
  96 H :   -0.120942
  97 O :    0.260049
  98 H :   -0.113000
  99 H :   -0.094673
 100 O :    0.296755
 101 H :   -0.098713
 102 H :   -0.074116
 103 O :    0.150758
 104 H :   -0.122513
 105 H :   -0.072515
 106 O :    0.278794
 107 H :   -0.149163
 108 H :   -0.046744
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
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 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
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 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
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 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
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 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
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 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
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 252 Q :   -1.329000
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 313 Q :    0.664500
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 315 Q :   -1.329000
 316 Q :    0.664500
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 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
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 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
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 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
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 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
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 411 Q :   -1.329000
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 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.602942  s :     2.602942
      pz      :     0.729992  p :     2.518908
      px      :     0.921023
      py      :     0.867893
      dz2     :     0.273307  d :     0.981122
      dxz     :     0.248498
      dyz     :     0.155609
      dx2y2   :     0.104157
      dxy     :     0.199552
      f0      :     0.103740  f :     0.454690
      f+1     :     0.128076
      f-1     :     0.076784
      f+2     :     0.034292
      f-2     :     0.037955
      f+3     :     0.032457
      f-3     :     0.041386
  1 H s       :     0.680137  s :     0.680137
      pz      :     0.036190  p :     0.129865
      px      :     0.045947
      py      :     0.047728
      dz2     :     0.003709  d :     0.023478
      dxz     :     0.004037
      dyz     :     0.004243
      dx2y2   :     0.005927
      dxy     :     0.005561
  2 H s       :     0.657629  s :     0.657629
      pz      :     0.027348  p :     0.139918
      px      :     0.045211
      py      :     0.067358
      dz2     :     0.002971  d :     0.026356
      dxz     :     0.001145
      dyz     :     0.005346
      dx2y2   :     0.008498
      dxy     :     0.008396
  3 C s       :     2.573856  s :     2.573856
      pz      :     0.867270  p :     2.615376
      px      :     0.881618
      py      :     0.866488
      dz2     :     0.204024  d :     0.852955
      dxz     :     0.192400
      dyz     :     0.150868
      dx2y2   :     0.112811
      dxy     :     0.192852
      f0      :     0.047374  f :     0.335120
      f+1     :     0.095647
      f-1     :     0.055921
      f+2     :     0.032532
      f-2     :     0.031488
      f+3     :     0.025221
      f-3     :     0.046938
  4 H s       :     0.643710  s :     0.643710
      pz      :     0.044449  p :     0.153726
      px      :     0.043512
      py      :     0.065765
      dz2     :     0.005532  d :     0.029449
      dxz     :     0.002118
      dyz     :     0.007230
      dx2y2   :     0.006624
      dxy     :     0.007945
  5 H s       :     0.662830  s :     0.662830
      pz      :     0.045053  p :     0.165694
      px      :     0.063656
      py      :     0.056984
      dz2     :     0.003531  d :     0.030849
      dxz     :     0.005215
      dyz     :     0.004424
      dx2y2   :     0.009451
      dxy     :     0.008229
  6 C s       :     2.572334  s :     2.572334
      pz      :     0.879303  p :     2.608381
      px      :     0.866050
      py      :     0.863028
      dz2     :     0.193257  d :     0.850225
      dxz     :     0.189430
      dyz     :     0.208463
      dx2y2   :     0.108246
      dxy     :     0.150829
      f0      :     0.050011  f :     0.351875
      f+1     :     0.067826
      f-1     :     0.082946
      f+2     :     0.030214
      f-2     :     0.050214
      f+3     :     0.036328
      f-3     :     0.034335
  7 H s       :     0.645761  s :     0.645761
      pz      :     0.041065  p :     0.145939
      px      :     0.046552
      py      :     0.058323
      dz2     :     0.004338  d :     0.027320
      dxz     :     0.003391
      dyz     :     0.005253
      dx2y2   :     0.007839
      dxy     :     0.006500
  8 H s       :     0.653951  s :     0.653951
      pz      :     0.048027  p :     0.160913
      px      :     0.070210
      py      :     0.042676
      dz2     :     0.005779  d :     0.031665
      dxz     :     0.008788
      dyz     :     0.001352
      dx2y2   :     0.006691
      dxy     :     0.009055
  9 C s       :     2.583619  s :     2.583619
      pz      :     0.907241  p :     2.535400
      px      :     0.805379
      py      :     0.822780
      dz2     :     0.151859  d :     1.009024
      dxz     :     0.192213
      dyz     :     0.150297
      dx2y2   :     0.254085
      dxy     :     0.260570
      f0      :     0.042628  f :     0.463978
      f+1     :     0.041807
      f-1     :     0.061346
      f+2     :     0.022736
      f-2     :     0.075991
      f+3     :     0.089564
      f-3     :     0.129905
 10 H s       :     0.675899  s :     0.675899
      pz      :     0.062985  p :     0.161724
      px      :     0.054586
      py      :     0.044153
      dz2     :     0.009134  d :     0.031496
      dxz     :     0.008197
      dyz     :     0.004577
      dx2y2   :     0.003853
      dxy     :     0.005734
 11 H s       :     0.675273  s :     0.675273
      pz      :     0.074928  p :     0.150716
      px      :     0.040211
      py      :     0.035577
      dz2     :     0.008918  d :     0.026863
      dxz     :     0.008557
      dyz     :     0.006320
      dx2y2   :     0.001207
      dxy     :     0.001862
 12 O s       :     3.102640  s :     3.102640
      pz      :     1.372845  p :     4.213998
      px      :     1.429555
      py      :     1.411598
      dz2     :     0.039103  d :     0.333725
      dxz     :     0.073134
      dyz     :     0.066341
      dx2y2   :     0.094958
      dxy     :     0.060188
      f0      :     0.010849  f :     0.070985
      f+1     :     0.004884
      f-1     :     0.006975
      f+2     :     0.003978
      f-2     :     0.013798
      f+3     :     0.015044
      f-3     :     0.015457
 13 H s       :     0.564243  s :     0.564243
      pz      :     0.210413  p :     0.429600
      px      :     0.087423
      py      :     0.131764
      dz2     :     0.031851  d :     0.097632
      dxz     :     0.024238
      dyz     :     0.027369
      dx2y2   :     0.007588
      dxy     :     0.006586
 14 O s       :     3.100746  s :     3.100746
      pz      :     1.312718  p :     4.188014
      px      :     1.516859
      py      :     1.358437
      dz2     :     0.092367  d :     0.304245
      dxz     :     0.083088
      dyz     :     0.082053
      dx2y2   :     0.021419
      dxy     :     0.025318
      f0      :     0.016070  f :     0.065593
      f+1     :     0.018810
      f-1     :     0.018862
      f+2     :     0.002778
      f-2     :     0.004297
      f+3     :     0.003461
      f-3     :     0.001316
 15 H s       :     0.600848  s :     0.600848
      pz      :     0.093979  p :     0.425537
      px      :     0.140894
      py      :     0.190664
      dz2     :     0.010883  d :     0.116108
      dxz     :     0.005348
      dyz     :     0.028363
      dx2y2   :     0.036204
      dxy     :     0.035310
 16 O s       :     3.209637  s :     3.209637
      pz      :     1.594579  p :     4.505005
      px      :     1.478306
      py      :     1.432121
      dz2     :     0.007609  d :     0.084596
      dxz     :     0.023107
      dyz     :     0.009526
      dx2y2   :     0.032265
      dxy     :     0.012089
      f0      :     0.001744  f :     0.016912
      f+1     :     0.001288
      f-1     :     0.001675
      f+2     :     0.004496
      f-2     :     0.000428
      f+3     :     0.002714
      f-3     :     0.004568
 17 H s       :     0.580916  s :     0.580916
      pz      :     0.148875  p :     0.419450
      px      :     0.194980
      py      :     0.075595
      dz2     :     0.019371  d :     0.088359
      dxz     :     0.025427
      dyz     :     0.007250
      dx2y2   :     0.019414
      dxy     :     0.016897
 18 H s       :     0.610438  s :     0.610438
      pz      :     0.102623  p :     0.394053
      px      :     0.087054
      py      :     0.204376
      dz2     :     0.011249  d :     0.093633
      dxz     :     0.002372
      dyz     :     0.028922
      dx2y2   :     0.025534
      dxy     :     0.025556
 19 O s       :     3.160200  s :     3.160200
      pz      :     1.503703  p :     4.416566
      px      :     1.550760
      py      :     1.362102
      dz2     :     0.021303  d :     0.105025
      dxz     :     0.011329
      dyz     :     0.034323
      dx2y2   :     0.022023
      dxy     :     0.016047
      f0      :     0.003176  f :     0.018728
      f+1     :     0.002224
      f-1     :     0.004845
      f+2     :     0.002576
      f-2     :     0.002729
      f+3     :     0.001525
      f-3     :     0.001652
 20 H s       :     0.621439  s :     0.621439
      pz      :     0.216783  p :     0.455676
      px      :     0.128803
      py      :     0.110089
      dz2     :     0.034726  d :     0.109192
      dxz     :     0.026660
      dyz     :     0.023144
      dx2y2   :     0.013475
      dxy     :     0.011188
 21 H s       :     0.610415  s :     0.610415
      pz      :     0.129683  p :     0.432604
      px      :     0.119983
      py      :     0.182938
      dz2     :     0.012344  d :     0.104276
      dxz     :     0.007892
      dyz     :     0.030833
      dx2y2   :     0.025130
      dxy     :     0.028078
 22 O s       :     3.152293  s :     3.152293
      pz      :     1.292733  p :     4.404741
      px      :     1.602493
      py      :     1.509514
      dz2     :     0.028995  d :     0.112365
      dxz     :     0.008912
      dyz     :     0.037544
      dx2y2   :     0.012502
      dxy     :     0.024412
      f0      :     0.001937  f :     0.020118
      f+1     :     0.002193
      f-1     :     0.007312
      f+2     :     0.002717
      f-2     :     0.002534
      f+3     :     0.001572
      f-3     :     0.001851
 23 H s       :     0.634310  s :     0.634310
      pz      :     0.130063  p :     0.431645
      px      :     0.133317
      py      :     0.168266
      dz2     :     0.026348  d :     0.108499
      dxz     :     0.020571
      dyz     :     0.024881
      dx2y2   :     0.018307
      dxy     :     0.018392
 24 H s       :     0.602146  s :     0.602146
      pz      :     0.190959  p :     0.433595
      px      :     0.116161
      py      :     0.126474
      dz2     :     0.026719  d :     0.096312
      dxz     :     0.029221
      dyz     :     0.029888
      dx2y2   :     0.005099
      dxy     :     0.005386
 25 O s       :     3.169442  s :     3.169442
      pz      :     1.576071  p :     4.453166
      px      :     1.449097
      py      :     1.427998
      dz2     :     0.014396  d :     0.098330
      dxz     :     0.011821
      dyz     :     0.016621
      dx2y2   :     0.036774
      dxy     :     0.018718
      f0      :     0.001527  f :     0.016804
      f+1     :     0.002042
      f-1     :     0.001082
      f+2     :     0.003463
      f-2     :     0.000345
      f+3     :     0.003268
      f-3     :     0.005077
 26 H s       :     0.619884  s :     0.619884
      pz      :     0.129721  p :     0.433762
      px      :     0.094846
      py      :     0.209195
      dz2     :     0.018220  d :     0.102273
      dxz     :     0.005401
      dyz     :     0.030225
      dx2y2   :     0.023027
      dxy     :     0.025400
 27 H s       :     0.609979  s :     0.609979
      pz      :     0.115389  p :     0.445344
      px      :     0.229144
      py      :     0.100810
      dz2     :     0.010229  d :     0.098961
      dxz     :     0.030329
      dyz     :     0.004078
      dx2y2   :     0.028983
      dxy     :     0.025343
 28 O s       :     3.190514  s :     3.190514
      pz      :     1.458129  p :     4.442338
      px      :     1.528648
      py      :     1.455562
      dz2     :     0.043163  d :     0.104399
      dxz     :     0.006710
      dyz     :     0.016762
      dx2y2   :     0.017156
      dxy     :     0.020610
      f0      :     0.005282  f :     0.019433
      f+1     :     0.002164
      f-1     :     0.005142
      f+2     :     0.000599
      f-2     :     0.000633
      f+3     :     0.004036
      f-3     :     0.001577
 29 H s       :     0.615043  s :     0.615043
      pz      :     0.091982  p :     0.399689
      px      :     0.139074
      py      :     0.168633
      dz2     :     0.008084  d :     0.098569
      dxz     :     0.011411
      dyz     :     0.019284
      dx2y2   :     0.034589
      dxy     :     0.025203
 30 H s       :     0.599748  s :     0.599748
      pz      :     0.278646  p :     0.481837
      px      :     0.102749
      py      :     0.100442
      dz2     :     0.037225  d :     0.101337
      dxz     :     0.029915
      dyz     :     0.027047
      dx2y2   :     0.003360
      dxy     :     0.003790
 31 O s       :     3.224259  s :     3.224259
      pz      :     1.515951  p :     4.491834
      px      :     1.678989
      py      :     1.296894
      dz2     :     0.003849  d :     0.071276
      dxz     :     0.005531
      dyz     :     0.041771
      dx2y2   :     0.014640
      dxy     :     0.005485
      f0      :     0.002234  f :     0.016850
      f+1     :     0.000640
      f-1     :     0.004551
      f+2     :     0.004781
      f-2     :     0.001979
      f+3     :     0.001167
      f-3     :     0.001498
 32 H s       :     0.627885  s :     0.627885
      pz      :     0.149538  p :     0.372131
      px      :     0.120988
      py      :     0.101605
      dz2     :     0.025542  d :     0.096269
      dxz     :     0.018781
      dyz     :     0.022920
      dx2y2   :     0.013738
      dxy     :     0.015288
 33 H s       :     0.607567  s :     0.607567
      pz      :     0.114710  p :     0.356283
      px      :     0.104204
      py      :     0.137369
      dz2     :     0.012292  d :     0.093552
      dxz     :     0.005915
      dyz     :     0.030010
      dx2y2   :     0.018441
      dxy     :     0.026893
 34 O s       :     3.207431  s :     3.207431
      pz      :     1.660268  p :     4.530604
      px      :     1.339310
      py      :     1.531026
      dz2     :     0.008825  d :     0.065661
      dxz     :     0.008199
      dyz     :     0.002547
      dx2y2   :     0.019287
      dxy     :     0.026803
      f0      :     0.001321  f :     0.015613
      f+1     :     0.001100
      f-1     :     0.001475
      f+2     :     0.002230
      f-2     :     0.001292
      f+3     :     0.006363
      f-3     :     0.001831
 35 H s       :     0.644338  s :     0.644338
      pz      :     0.120780  p :     0.397576
      px      :     0.102317
      py      :     0.174479
      dz2     :     0.008921  d :     0.104489
      dxz     :     0.012045
      dyz     :     0.025688
      dx2y2   :     0.033635
      dxy     :     0.024199
 36 H s       :     0.606864  s :     0.606864
      pz      :     0.111859  p :     0.350255
      px      :     0.149420
      py      :     0.088976
      dz2     :     0.013031  d :     0.090910
      dxz     :     0.028947
      dyz     :     0.003587
      dx2y2   :     0.020125
      dxy     :     0.025220
 37 O s       :     3.224697  s :     3.224697
      pz      :     1.605874  p :     4.504609
      px      :     1.538390
      py      :     1.360345
      dz2     :     0.012528  d :     0.083169
      dxz     :     0.013541
      dyz     :     0.007705
      dx2y2   :     0.024242
      dxy     :     0.025154
      f0      :     0.000678  f :     0.018329
      f+1     :     0.001742
      f-1     :     0.002591
      f+2     :     0.002779
      f-2     :     0.002619
      f+3     :     0.002783
      f-3     :     0.005137
 38 H s       :     0.606595  s :     0.606595
      pz      :     0.105104  p :     0.445094
      px      :     0.120092
      py      :     0.219898
      dz2     :     0.008208  d :     0.097771
      dxz     :     0.000913
      dyz     :     0.031570
      dx2y2   :     0.023801
      dxy     :     0.033280
 39 H s       :     0.620556  s :     0.620556
      pz      :     0.129953  p :     0.352564
      px      :     0.143492
      py      :     0.079119
      dz2     :     0.021474  d :     0.091449
      dxz     :     0.022937
      dyz     :     0.011243
      dx2y2   :     0.020573
      dxy     :     0.015222
 40 O s       :     3.219738  s :     3.219738
      pz      :     1.565462  p :     4.452940
      px      :     1.434060
      py      :     1.453419
      dz2     :     0.009322  d :     0.089599
      dxz     :     0.016969
      dyz     :     0.021109
      dx2y2   :     0.017755
      dxy     :     0.024444
      f0      :     0.002342  f :     0.021119
      f+1     :     0.001673
      f-1     :     0.002675
      f+2     :     0.005735
      f-2     :     0.003722
      f+3     :     0.003333
      f-3     :     0.001640
 41 H s       :     0.608343  s :     0.608343
      pz      :     0.150497  p :     0.392665
      px      :     0.093039
      py      :     0.149129
      dz2     :     0.022805  d :     0.097762
      dxz     :     0.012224
      dyz     :     0.025707
      dx2y2   :     0.019634
      dxy     :     0.017393
 42 H s       :     0.601290  s :     0.601290
      pz      :     0.130824  p :     0.361859
      px      :     0.139660
      py      :     0.091374
      dz2     :     0.018775  d :     0.095845
      dxz     :     0.026502
      dyz     :     0.009833
      dx2y2   :     0.021184
      dxy     :     0.019550
 43 O s       :     3.219786  s :     3.219786
      pz      :     1.588751  p :     4.487231
      px      :     1.441068
      py      :     1.457412
      dz2     :     0.005475  d :     0.084883
      dxz     :     0.019918
      dyz     :     0.021238
      dx2y2   :     0.017735
      dxy     :     0.020517
      f0      :     0.002700  f :     0.016607
      f+1     :     0.000446
      f-1     :     0.000395
      f+2     :     0.005414
      f-2     :     0.003638
      f+3     :     0.002461
      f-3     :     0.001553
 44 H s       :     0.611070  s :     0.611070
      pz      :     0.122163  p :     0.353910
      px      :     0.086386
      py      :     0.145362
      dz2     :     0.016340  d :     0.092129
      dxz     :     0.009910
      dyz     :     0.024503
      dx2y2   :     0.023258
      dxy     :     0.018119
 45 H s       :     0.618120  s :     0.618120
      pz      :     0.143308  p :     0.406999
      px      :     0.165832
      py      :     0.097859
      dz2     :     0.016513  d :     0.098441
      dxz     :     0.026898
      dyz     :     0.008867
      dx2y2   :     0.025200
      dxy     :     0.020963
 46 O s       :     3.205781  s :     3.205781
      pz      :     1.517306  p :     4.449956
      px      :     1.309738
      py      :     1.622911
      dz2     :     0.007396  d :     0.079311
      dxz     :     0.033863
      dyz     :     0.005626
      dx2y2   :     0.013807
      dxy     :     0.018619
      f0      :     0.001743  f :     0.019114
      f+1     :     0.003826
      f-1     :     0.000971
      f+2     :     0.002858
      f-2     :     0.005066
      f+3     :     0.000352
      f-3     :     0.004298
 47 H s       :     0.619661  s :     0.619661
      pz      :     0.125118  p :     0.419713
      px      :     0.146623
      py      :     0.147972
      dz2     :     0.011510  d :     0.106062
      dxz     :     0.028877
      dyz     :     0.009100
      dx2y2   :     0.028838
      dxy     :     0.027737
 48 H s       :     0.603495  s :     0.603495
      pz      :     0.146685  p :     0.359393
      px      :     0.098017
      py      :     0.114691
      dz2     :     0.027769  d :     0.094320
      dxz     :     0.020949
      dyz     :     0.018624
      dx2y2   :     0.012502
      dxy     :     0.014476
 49 O s       :     3.201780  s :     3.201780
      pz      :     1.471843  p :     4.410499
      px      :     1.433038
      py      :     1.505619
      dz2     :     0.008439  d :     0.087967
      dxz     :     0.027000
      dyz     :     0.024250
      dx2y2   :     0.013867
      dxy     :     0.014410
      f0      :     0.002437  f :     0.017807
      f+1     :     0.001495
      f-1     :     0.001077
      f+2     :     0.003308
      f-2     :     0.004034
      f+3     :     0.002573
      f-3     :     0.002882
 50 H s       :     0.607533  s :     0.607533
      pz      :     0.113226  p :     0.366668
      px      :     0.093415
      py      :     0.160027
      dz2     :     0.019687  d :     0.097648
      dxz     :     0.010053
      dyz     :     0.024344
      dx2y2   :     0.023124
      dxy     :     0.020440
 51 H s       :     0.616235  s :     0.616235
      pz      :     0.112320  p :     0.362751
      px      :     0.144066
      py      :     0.106364
      dz2     :     0.019706  d :     0.095785
      dxz     :     0.022078
      dyz     :     0.011961
      dx2y2   :     0.019666
      dxy     :     0.022374
 52 O s       :     3.185813  s :     3.185813
      pz      :     1.555947  p :     4.468705
      px      :     1.327816
      py      :     1.584942
      dz2     :     0.005879  d :     0.080693
      dxz     :     0.033464
      dyz     :     0.007367
      dx2y2   :     0.019326
      dxy     :     0.014657
      f0      :     0.002321  f :     0.016628
      f+1     :     0.002368
      f-1     :     0.000761
      f+2     :     0.004155
      f-2     :     0.003337
      f+3     :     0.001945
      f-3     :     0.001740
 53 H s       :     0.609934  s :     0.609934
      pz      :     0.128287  p :     0.346047
      px      :     0.122917
      py      :     0.094843
      dz2     :     0.017629  d :     0.090141
      dxz     :     0.026523
      dyz     :     0.010172
      dx2y2   :     0.016072
      dxy     :     0.019744
 54 H s       :     0.638377  s :     0.638377
      pz      :     0.152211  p :     0.453565
      px      :     0.152379
      py      :     0.148975
      dz2     :     0.017746  d :     0.110975
      dxz     :     0.025549
      dyz     :     0.015897
      dx2y2   :     0.028983
      dxy     :     0.022801
 55 O s       :     3.218452  s :     3.218452
      pz      :     1.294042  p :     4.543600
      px      :     1.630713
      py      :     1.618845
      dz2     :     0.021703  d :     0.066600
      dxz     :     0.017190
      dyz     :     0.020610
      dx2y2   :     0.003305
      dxy     :     0.003792
      f0      :     0.001653  f :     0.016209
      f+1     :     0.004038
      f-1     :     0.004187
      f+2     :     0.000167
      f-2     :     0.005355
      f+3     :     0.000520
      f-3     :     0.000288
 56 H s       :     0.625022  s :     0.625022
      pz      :     0.121487  p :     0.394375
      px      :     0.134704
      py      :     0.138184
      dz2     :     0.022344  d :     0.097479
      dxz     :     0.020544
      dyz     :     0.021493
      dx2y2   :     0.018297
      dxy     :     0.014802
 57 H s       :     0.617922  s :     0.617922
      pz      :     0.147220  p :     0.373472
      px      :     0.111774
      py      :     0.114478
      dz2     :     0.026119  d :     0.093274
      dxz     :     0.028355
      dyz     :     0.027959
      dx2y2   :     0.006238
      dxy     :     0.004602
 58 O s       :     3.194758  s :     3.194758
      pz      :     1.458633  p :     4.475893
      px      :     1.401294
      py      :     1.615967
      dz2     :     0.023124  d :     0.073045
      dxz     :     0.011716
      dyz     :     0.008853
      dx2y2   :     0.010399
      dxy     :     0.018953
      f0      :     0.002060  f :     0.017302
      f+1     :     0.004539
      f-1     :     0.003311
      f+2     :     0.000361
      f-2     :     0.002272
      f+3     :     0.000757
      f-3     :     0.004003
 59 H s       :     0.612088  s :     0.612088
      pz      :     0.094312  p :     0.449285
      px      :     0.206136
      py      :     0.148837
      dz2     :     0.009125  d :     0.099905
      dxz     :     0.025394
      dyz     :     0.005035
      dx2y2   :     0.029294
      dxy     :     0.031057
 60 H s       :     0.633032  s :     0.633032
      pz      :     0.166951  p :     0.391494
      px      :     0.096078
      py      :     0.128465
      dz2     :     0.035293  d :     0.103602
      dxz     :     0.023696
      dyz     :     0.029558
      dx2y2   :     0.007595
      dxy     :     0.007461
 61 O s       :     3.202513  s :     3.202513
      pz      :     1.388357  p :     4.514063
      px      :     1.555934
      py      :     1.569771
      dz2     :     0.007807  d :     0.073541
      dxz     :     0.020473
      dyz     :     0.024563
      dx2y2   :     0.009598
      dxy     :     0.011101
      f0      :     0.002118  f :     0.017292
      f+1     :     0.001042
      f-1     :     0.003205
      f+2     :     0.004972
      f-2     :     0.003490
      f+3     :     0.000293
      f-3     :     0.002173
 62 H s       :     0.634778  s :     0.634778
      pz      :     0.119831  p :     0.405879
      px      :     0.159896
      py      :     0.126153
      dz2     :     0.025058  d :     0.102594
      dxz     :     0.021969
      dyz     :     0.018096
      dx2y2   :     0.019415
      dxy     :     0.018056
 63 H s       :     0.617952  s :     0.617952
      pz      :     0.133137  p :     0.390001
      px      :     0.100021
      py      :     0.156844
      dz2     :     0.025451  d :     0.098056
      dxz     :     0.017092
      dyz     :     0.025323
      dx2y2   :     0.015036
      dxy     :     0.015155
 64 O s       :     3.202825  s :     3.202825
      pz      :     1.581670  p :     4.426926
      px      :     1.314836
      py      :     1.530420
      dz2     :     0.011424  d :     0.097911
      dxz     :     0.020803
      dyz     :     0.024612
      dx2y2   :     0.013363
      dxy     :     0.027709
      f0      :     0.000962  f :     0.019588
      f+1     :     0.002059
      f-1     :     0.002891
      f+2     :     0.003253
      f-2     :     0.004295
      f+3     :     0.001118
      f-3     :     0.005009
 65 H s       :     0.627053  s :     0.627053
      pz      :     0.105932  p :     0.368071
      px      :     0.126879
      py      :     0.135260
      dz2     :     0.008728  d :     0.098182
      dxz     :     0.023240
      dyz     :     0.010315
      dx2y2   :     0.028298
      dxy     :     0.027602
 66 H s       :     0.611244  s :     0.611244
      pz      :     0.141539  p :     0.377731
      px      :     0.127950
      py      :     0.108241
      dz2     :     0.021506  d :     0.092782
      dxz     :     0.021732
      dyz     :     0.012895
      dx2y2   :     0.015786
      dxy     :     0.020864
 67 O s       :     3.255590  s :     3.255590
      pz      :     1.687974  p :     4.572110
      px      :     1.461896
      py      :     1.422240
      dz2     :     0.008891  d :     0.063479
      dxz     :     0.010428
      dyz     :     0.004105
      dx2y2   :     0.032395
      dxy     :     0.007661
      f0      :     0.001855  f :     0.017382
      f+1     :     0.001030
      f-1     :     0.001010
      f+2     :     0.003593
      f-2     :     0.001130
      f+3     :     0.003643
      f-3     :     0.005121
 68 H s       :     0.618822  s :     0.618822
      pz      :     0.113796  p :     0.368347
      px      :     0.085592
      py      :     0.168959
      dz2     :     0.010196  d :     0.095889
      dxz     :     0.001559
      dyz     :     0.032010
      dx2y2   :     0.025577
      dxy     :     0.026547
 69 H s       :     0.595751  s :     0.595751
      pz      :     0.110207  p :     0.383869
      px      :     0.198897
      py      :     0.074765
      dz2     :     0.011282  d :     0.085228
      dxz     :     0.026784
      dyz     :     0.003336
      dx2y2   :     0.023972
      dxy     :     0.019854
 70 O s       :     3.141614  s :     3.141614
      pz      :     1.457909  p :     4.367198
      px      :     1.408003
      py      :     1.501286
      dz2     :     0.029702  d :     0.087485
      dxz     :     0.023276
      dyz     :     0.009727
      dx2y2   :     0.003108
      dxy     :     0.021673
      f0      :     0.002681  f :     0.019298
      f+1     :     0.005829
      f-1     :     0.002298
      f+2     :     0.001998
      f-2     :     0.002490
      f+3     :     0.002964
      f-3     :     0.001037
 71 H s       :     0.638191  s :     0.638191
      pz      :     0.177758  p :     0.426784
      px      :     0.128229
      py      :     0.120797
      dz2     :     0.039514  d :     0.118094
      dxz     :     0.026427
      dyz     :     0.026795
      dx2y2   :     0.010915
      dxy     :     0.014442
 72 H s       :     0.613871  s :     0.613871
      pz      :     0.106033  p :     0.388191
      px      :     0.127094
      py      :     0.155064
      dz2     :     0.008673  d :     0.105688
      dxz     :     0.017835
      dyz     :     0.018941
      dx2y2   :     0.036990
      dxy     :     0.023249
 73 O s       :     3.168888  s :     3.168888
      pz      :     1.498918  p :     4.415476
      px      :     1.468578
      py      :     1.447980
      dz2     :     0.013860  d :     0.093108
      dxz     :     0.023373
      dyz     :     0.012727
      dx2y2   :     0.029453
      dxy     :     0.013695
      f0      :     0.001155  f :     0.017903
      f+1     :     0.003097
      f-1     :     0.002136
      f+2     :     0.004076
      f-2     :     0.001167
      f+3     :     0.003969
      f-3     :     0.002302
 74 H s       :     0.624294  s :     0.624294
      pz      :     0.106062  p :     0.387377
      px      :     0.103573
      py      :     0.177741
      dz2     :     0.013119  d :     0.105113
      dxz     :     0.005950
      dyz     :     0.028315
      dx2y2   :     0.029968
      dxy     :     0.027762
 75 H s       :     0.611606  s :     0.611606
      pz      :     0.135152  p :     0.364364
      px      :     0.139942
      py      :     0.089271
      dz2     :     0.027340  d :     0.097876
      dxz     :     0.024274
      dyz     :     0.014033
      dx2y2   :     0.015432
      dxy     :     0.016796
 76 O s       :     3.172943  s :     3.172943
      pz      :     1.339172  p :     4.436604
      px      :     1.494909
      py      :     1.602522
      dz2     :     0.010681  d :     0.089799
      dxz     :     0.042944
      dyz     :     0.013047
      dx2y2   :     0.006161
      dxy     :     0.016966
      f0      :     0.001738  f :     0.018760
      f+1     :     0.005374
      f-1     :     0.000848
      f+2     :     0.003934
      f-2     :     0.004204
      f+3     :     0.000232
      f-3     :     0.002431
 77 H s       :     0.625576  s :     0.625576
      pz      :     0.156305  p :     0.434595
      px      :     0.146962
      py      :     0.131328
      dz2     :     0.028001  d :     0.103824
      dxz     :     0.026940
      dyz     :     0.022830
      dx2y2   :     0.012164
      dxy     :     0.013888
 78 H s       :     0.623536  s :     0.623536
      pz      :     0.114062  p :     0.364764
      px      :     0.139136
      py      :     0.111567
      dz2     :     0.024123  d :     0.097881
      dxz     :     0.024986
      dyz     :     0.017360
      dx2y2   :     0.015300
      dxy     :     0.016112
 79 O s       :     3.182808  s :     3.182808
      pz      :     1.547615  p :     4.475724
      px      :     1.559398
      py      :     1.368711
      dz2     :     0.009047  d :     0.093294
      dxz     :     0.013135
      dyz     :     0.038676
      dx2y2   :     0.010981
      dxy     :     0.021455
      f0      :     0.002058  f :     0.017362
      f+1     :     0.000908
      f-1     :     0.003054
      f+2     :     0.003492
      f-2     :     0.004231
      f+3     :     0.001261
      f-3     :     0.002358
 80 H s       :     0.611804  s :     0.611804
      pz      :     0.165376  p :     0.443938
      px      :     0.104456
      py      :     0.174106
      dz2     :     0.023979  d :     0.097560
      dxz     :     0.013790
      dyz     :     0.025584
      dx2y2   :     0.015960
      dxy     :     0.018247
 81 H s       :     0.623604  s :     0.623604
      pz      :     0.126567  p :     0.421448
      px      :     0.150690
      py      :     0.144191
      dz2     :     0.011908  d :     0.098752
      dxz     :     0.014915
      dyz     :     0.020577
      dx2y2   :     0.029761
      dxy     :     0.021592
 82 O s       :     3.193203  s :     3.193203
      pz      :     1.601192  p :     4.450595
      px      :     1.497194
      py      :     1.352209
      dz2     :     0.008863  d :     0.080125
      dxz     :     0.007450
      dyz     :     0.013880
      dx2y2   :     0.009509
      dxy     :     0.040423
      f0      :     0.001653  f :     0.018398
      f+1     :     0.001320
      f-1     :     0.001418
      f+2     :     0.000787
      f-2     :     0.003516
      f+3     :     0.003967
      f-3     :     0.005737
 83 H s       :     0.627868  s :     0.627868
      pz      :     0.127123  p :     0.385181
      px      :     0.129129
      py      :     0.128930
      dz2     :     0.018208  d :     0.101898
      dxz     :     0.012959
      dyz     :     0.022268
      dx2y2   :     0.022313
      dxy     :     0.026151
 84 H s       :     0.614683  s :     0.614683
      pz      :     0.120398  p :     0.449822
      px      :     0.200866
      py      :     0.128557
      dz2     :     0.009950  d :     0.105276
      dxz     :     0.023697
      dyz     :     0.013431
      dx2y2   :     0.034093
      dxy     :     0.024106
 85 O s       :     3.207483  s :     3.207483
      pz      :     1.614846  p :     4.515915
      px      :     1.307239
      py      :     1.593830
      dz2     :     0.006496  d :     0.062846
      dxz     :     0.012591
      dyz     :     0.006998
      dx2y2   :     0.016371
      dxy     :     0.020390
      f0      :     0.000899  f :     0.016408
      f+1     :     0.001872
      f-1     :     0.001154
      f+2     :     0.001477
      f-2     :     0.004603
      f+3     :     0.001500
      f-3     :     0.004901
 86 H s       :     0.621595  s :     0.621595
      pz      :     0.137296  p :     0.374872
      px      :     0.100133
      py      :     0.137443
      dz2     :     0.022302  d :     0.098989
      dxz     :     0.017985
      dyz     :     0.018018
      dx2y2   :     0.021321
      dxy     :     0.019363
 87 H s       :     0.625318  s :     0.625318
      pz      :     0.110041  p :     0.379164
      px      :     0.147565
      py      :     0.121558
      dz2     :     0.008768  d :     0.100350
      dxz     :     0.030327
      dyz     :     0.004680
      dx2y2   :     0.025108
      dxy     :     0.031468
 88 O s       :     3.217881  s :     3.217881
      pz      :     1.438501  p :     4.536918
      px      :     1.538096
      py      :     1.560321
      dz2     :     0.006886  d :     0.069301
      dxz     :     0.020040
      dyz     :     0.019725
      dx2y2   :     0.014078
      dxy     :     0.008573
      f0      :     0.001973  f :     0.014879
      f+1     :     0.001113
      f-1     :     0.002733
      f+2     :     0.004214
      f-2     :     0.002052
      f+3     :     0.001592
      f-3     :     0.001202
 89 H s       :     0.632213  s :     0.632213
      pz      :     0.134873  p :     0.367943
      px      :     0.098376
      py      :     0.134694
      dz2     :     0.027895  d :     0.096540
      dxz     :     0.018762
      dyz     :     0.024053
      dx2y2   :     0.012842
      dxy     :     0.012988
 90 H s       :     0.618221  s :     0.618221
      pz      :     0.103016  p :     0.374112
      px      :     0.173771
      py      :     0.097326
      dz2     :     0.018735  d :     0.092995
      dxz     :     0.024230
      dyz     :     0.009658
      dx2y2   :     0.019927
      dxy     :     0.020445
 91 O s       :     3.158253  s :     3.158253
      pz      :     1.530289  p :     4.460755
      px      :     1.443060
      py      :     1.487406
      dz2     :     0.003819  d :     0.068401
      dxz     :     0.021313
      dyz     :     0.009181
      dx2y2   :     0.021614
      dxy     :     0.012474
      f0      :     0.002006  f :     0.016071
      f+1     :     0.001581
      f-1     :     0.000720
      f+2     :     0.004664
      f-2     :     0.000881
      f+3     :     0.003254
      f-3     :     0.002966
 92 H s       :     0.634626  s :     0.634626
      pz      :     0.132843  p :     0.387070
      px      :     0.154745
      py      :     0.099482
      dz2     :     0.024114  d :     0.103261
      dxz     :     0.025887
      dyz     :     0.011004
      dx2y2   :     0.019560
      dxy     :     0.022696
 93 H s       :     0.642696  s :     0.642696
      pz      :     0.129508  p :     0.446797
      px      :     0.117751
      py      :     0.199538
      dz2     :     0.017367  d :     0.115565
      dxz     :     0.007402
      dyz     :     0.031443
      dx2y2   :     0.030705
      dxy     :     0.028648
 94 O s       :     3.182869  s :     3.182869
      pz      :     1.501290  p :     4.442730
      px      :     1.392013
      py      :     1.549427
      dz2     :     0.017883  d :     0.094217
      dxz     :     0.012890
      dyz     :     0.024270
      dx2y2   :     0.024565
      dxy     :     0.014610
      f0      :     0.000768  f :     0.019847
      f+1     :     0.003196
      f-1     :     0.004279
      f+2     :     0.004081
      f-2     :     0.000957
      f+3     :     0.004598
      f-3     :     0.001968
 95 H s       :     0.594037  s :     0.594037
      pz      :     0.207792  p :     0.456666
      px      :     0.095069
      py      :     0.153805
      dz2     :     0.031788  d :     0.101827
      dxz     :     0.019466
      dyz     :     0.026228
      dx2y2   :     0.013438
      dxy     :     0.010907
 96 H s       :     0.627002  s :     0.627002
      pz      :     0.101673  p :     0.389736
      px      :     0.180164
      py      :     0.107898
      dz2     :     0.010761  d :     0.104205
      dxz     :     0.032125
      dyz     :     0.001137
      dx2y2   :     0.026056
      dxy     :     0.034126
 97 O s       :     3.191593  s :     3.191593
      pz      :     1.600981  p :     4.450733
      px      :     1.372279
      py      :     1.477474
      dz2     :     0.006271  d :     0.078689
      dxz     :     0.018237
      dyz     :     0.012710
      dx2y2   :     0.021872
      dxy     :     0.019599
      f0      :     0.002127  f :     0.018936
      f+1     :     0.000461
      f-1     :     0.000602
      f+2     :     0.005430
      f-2     :     0.003714
      f+3     :     0.005831
      f-3     :     0.000770
 98 H s       :     0.621586  s :     0.621586
      pz      :     0.120568  p :     0.392605
      px      :     0.101030
      py      :     0.171006
      dz2     :     0.011951  d :     0.098810
      dxz     :     0.010982
      dyz     :     0.025306
      dx2y2   :     0.030057
      dxy     :     0.020514
 99 H s       :     0.617661  s :     0.617661
      pz      :     0.133399  p :     0.377086
      px      :     0.148775
      py      :     0.094912
      dz2     :     0.018974  d :     0.099926
      dxz     :     0.029623
      dyz     :     0.006673
      dx2y2   :     0.019468
      dxy     :     0.025188
100 O s       :     3.185378  s :     3.185378
      pz      :     1.440781  p :     4.399463
      px      :     1.657867
      py      :     1.300816
      dz2     :     0.034780  d :     0.095404
      dxz     :     0.005290
      dyz     :     0.038026
      dx2y2   :     0.013072
      dxy     :     0.004237
      f0      :     0.007298  f :     0.022999
      f+1     :     0.000754
      f-1     :     0.005232
      f+2     :     0.005558
      f-2     :     0.002088
      f+3     :     0.001311
      f-3     :     0.000757
101 H s       :     0.615702  s :     0.615702
      pz      :     0.127204  p :     0.380634
      px      :     0.119255
      py      :     0.134175
      dz2     :     0.016738  d :     0.102376
      dxz     :     0.009732
      dyz     :     0.030009
      dx2y2   :     0.018399
      dxy     :     0.027500
102 H s       :     0.616123  s :     0.616123
      pz      :     0.148474  p :     0.363785
      px      :     0.113235
      py      :     0.102077
      dz2     :     0.025104  d :     0.094208
      dxz     :     0.018088
      dyz     :     0.022760
      dx2y2   :     0.012767
      dxy     :     0.015490
103 O s       :     3.224377  s :     3.224377
      pz      :     1.320934  p :     4.544439
      px      :     1.582220
      py      :     1.641285
      dz2     :     0.018269  d :     0.063571
      dxz     :     0.022877
      dyz     :     0.015836
      dx2y2   :     0.003161
      dxy     :     0.003428
      f0      :     0.002381  f :     0.016855
      f+1     :     0.002889
      f-1     :     0.004093
      f+2     :     0.001301
      f-2     :     0.004794
      f+3     :     0.000378
      f-3     :     0.001019
104 H s       :     0.620297  s :     0.620297
      pz      :     0.163306  p :     0.404570
      px      :     0.115218
      py      :     0.126046
      dz2     :     0.026734  d :     0.097645
      dxz     :     0.027943
      dyz     :     0.029678
      dx2y2   :     0.007495
      dxy     :     0.005795
105 H s       :     0.618720  s :     0.618720
      pz      :     0.098816  p :     0.359174
      px      :     0.142023
      py      :     0.118335
      dz2     :     0.020790  d :     0.094621
      dxz     :     0.020897
      dyz     :     0.016539
      dx2y2   :     0.019054
      dxy     :     0.017341
106 O s       :     3.189566  s :     3.189566
      pz      :     1.497651  p :     4.415473
      px      :     1.454787
      py      :     1.463034
      dz2     :     0.006685  d :     0.096178
      dxz     :     0.014186
      dyz     :     0.033779
      dx2y2   :     0.028700
      dxy     :     0.012828
      f0      :     0.001689  f :     0.019990
      f+1     :     0.001918
      f-1     :     0.002184
      f+2     :     0.005645
      f-2     :     0.001986
      f+3     :     0.003197
      f-3     :     0.003370
107 H s       :     0.629568  s :     0.629568
      pz      :     0.146498  p :     0.410669
      px      :     0.110722
      py      :     0.153449
      dz2     :     0.030580  d :     0.108926
      dxz     :     0.017822
      dyz     :     0.024402
      dx2y2   :     0.016515
      dxy     :     0.019607
108 H s       :     0.597534  s :     0.597534
      pz      :     0.092457  p :     0.354056
      px      :     0.169833
      py      :     0.091766
      dz2     :     0.011799  d :     0.095154
      dxz     :     0.025451
      dyz     :     0.004950
      dx2y2   :     0.027955
      dxy     :     0.024998
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
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183 Q 
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531 Q 
532 Q 
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534 Q 
535 Q 
536 Q 
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539 Q 
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546 Q 
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560 Q 
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616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 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      6.4788     6.0000    -0.4788     3.7646     3.7646    -0.0000
  1 H      0.8415     1.0000     0.1585     0.9715     0.9715    -0.0000
  2 H      0.8183     1.0000     0.1817     0.9738     0.9738    -0.0000
  3 C      6.0615     6.0000    -0.0615     3.2306     3.2306     0.0000
  4 H      0.8273     1.0000     0.1727     0.9826     0.9826     0.0000
  5 H      0.8210     1.0000     0.1790     0.9456     0.9456     0.0000
  6 C      6.2971     6.0000    -0.2971     3.5558     3.5558    -0.0000
  7 H      0.8333     1.0000     0.1667     0.9630     0.9630    -0.0000
  8 H      0.8267     1.0000     0.1733     1.0002     1.0002    -0.0000
  9 C      6.3660     6.0000    -0.3660     3.6939     3.6939     0.0000
 10 H      0.7842     1.0000     0.2158     0.9590     0.9590     0.0000
 11 H      0.6947     1.0000     0.3053     0.8797     0.8797     0.0000
 12 O      8.5221     8.0000    -0.5221     1.9097     1.9097    -0.0000
 13 H      0.7052     1.0000     0.2948     0.9288     0.9288     0.0000
 14 O      8.2946     8.0000    -0.2946     1.7531     1.7531     0.0000
 15 H      0.8539     1.0000     0.1461     1.0504     1.0504     0.0000
 16 O      8.6800     8.0000    -0.6800     1.9080     1.9080    -0.0000
 17 H      0.6367     1.0000     0.3633     0.8860     0.8860     0.0000
 18 H      0.7278     1.0000     0.2722     0.9707     0.9707    -0.0000
 19 O      8.5899     8.0000    -0.5899     2.1052     2.1052    -0.0000
 20 H      0.7528     1.0000     0.2472     0.9782     0.9782    -0.0000
 21 H      0.6994     1.0000     0.3006     0.9022     0.9022     0.0000
 22 O      8.5749     8.0000    -0.5749     2.0573     2.0573     0.0000
 23 H      0.7755     1.0000     0.2245     0.9836     0.9836     0.0000
 24 H      0.6956     1.0000     0.3044     0.9430     0.9430     0.0000
 25 O      8.5619     8.0000    -0.5619     2.0575     2.0575     0.0000
 26 H      0.7340     1.0000     0.2660     0.9502     0.9502     0.0000
 27 H      0.6995     1.0000     0.3005     0.9300     0.9300     0.0000
 28 O      8.5300     8.0000    -0.5300     1.9283     1.9283    -0.0000
 29 H      0.7603     1.0000     0.2397     0.9766     0.9766     0.0000
 30 H      0.7151     1.0000     0.2849     0.9421     0.9421     0.0000
 31 O      8.6264     8.0000    -0.6264     1.8466     1.8466    -0.0000
 32 H      0.6825     1.0000     0.3175     0.9069     0.9069    -0.0000
 33 H      0.6747     1.0000     0.3253     0.9382     0.9382    -0.0000
 34 O      8.5444     8.0000    -0.5444     1.8709     1.8709    -0.0000
 35 H      0.7854     1.0000     0.2146     1.0055     1.0055    -0.0000
 36 H      0.6780     1.0000     0.3220     0.9323     0.9323    -0.0000
 37 O      8.6007     8.0000    -0.6007     1.8614     1.8614    -0.0000
 38 H      0.7111     1.0000     0.2889     0.9442     0.9442    -0.0000
 39 H      0.7240     1.0000     0.2760     0.9654     0.9654    -0.0000
 40 O      8.5670     8.0000    -0.5670     1.9279     1.9279    -0.0000
 41 H      0.7183     1.0000     0.2817     0.9579     0.9579     0.0000
 42 H      0.7033     1.0000     0.2967     0.9530     0.9530    -0.0000
 43 O      8.5946     8.0000    -0.5946     1.9267     1.9267    -0.0000
 44 H      0.6612     1.0000     0.3388     0.9201     0.9201     0.0000
 45 H      0.7173     1.0000     0.2827     0.9832     0.9832    -0.0000
 46 O      8.5301     8.0000    -0.5301     1.8570     1.8570    -0.0000
 47 H      0.7914     1.0000     0.2086     1.0024     1.0024    -0.0000
 48 H      0.6827     1.0000     0.3173     0.9106     0.9106    -0.0000
 49 O      8.5793     8.0000    -0.5793     1.9847     1.9847    -0.0000
 50 H      0.6680     1.0000     0.3320     0.9157     0.9157    -0.0000
 51 H      0.6928     1.0000     0.3072     0.9326     0.9326    -0.0000
 52 O      8.5727     8.0000    -0.5727     1.9809     1.9809    -0.0000
 53 H      0.6750     1.0000     0.3250     0.9311     0.9311    -0.0000
 54 H      0.7345     1.0000     0.2655     0.9526     0.9526    -0.0000
 55 O      8.5885     8.0000    -0.5885     1.8562     1.8562    -0.0000
 56 H      0.7237     1.0000     0.2763     0.9567     0.9567     0.0000
 57 H      0.6985     1.0000     0.3015     0.9520     0.9520    -0.0000
 58 O      8.5545     8.0000    -0.5545     1.8377     1.8377    -0.0000
 59 H      0.6832     1.0000     0.3168     0.9164     0.9164     0.0000
 60 H      0.7728     1.0000     0.2272     0.9957     0.9957    -0.0000
 61 O      8.4763     8.0000    -0.4763     1.9070     1.9070     0.0000
 62 H      0.7675     1.0000     0.2325     0.9984     0.9984     0.0000
 63 H      0.7572     1.0000     0.2428     0.9798     0.9798     0.0000
 64 O      8.4969     8.0000    -0.4969     1.9065     1.9065    -0.0000
 65 H      0.7714     1.0000     0.2286     0.9941     0.9941     0.0000
 66 H      0.7089     1.0000     0.2911     0.9291     0.9291    -0.0000
 67 O      8.7047     8.0000    -0.7047     1.7775     1.7775     0.0000
 68 H      0.6792     1.0000     0.3208     0.9200     0.9200     0.0000
 69 H      0.6396     1.0000     0.3604     0.9258     0.9258     0.0000
 70 O      8.4793     8.0000    -0.4793     1.9396     1.9396     0.0000
 71 H      0.7891     1.0000     0.2109     0.9951     0.9951    -0.0000
 72 H      0.6864     1.0000     0.3136     0.9243     0.9243     0.0000
 73 O      8.5491     8.0000    -0.5491     2.0552     2.0552    -0.0000
 74 H      0.7355     1.0000     0.2645     0.9496     0.9496    -0.0000
 75 H      0.6892     1.0000     0.3108     0.9274     0.9274     0.0000
 76 O      8.5000     8.0000    -0.5000     1.9019     1.9019    -0.0000
 77 H      0.7268     1.0000     0.2732     0.9666     0.9666     0.0000
 78 H      0.7566     1.0000     0.2434     0.9916     0.9916     0.0000
 79 O      8.6168     8.0000    -0.6168     2.0130     2.0130     0.0000
 80 H      0.7194     1.0000     0.2806     0.9673     0.9673     0.0000
 81 H      0.7116     1.0000     0.2884     0.9473     0.9473    -0.0000
 82 O      8.4858     8.0000    -0.4858     1.8654     1.8654     0.0000
 83 H      0.7623     1.0000     0.2377     0.9595     0.9595    -0.0000
 84 H      0.7600     1.0000     0.2400     0.9199     0.9199     0.0000
 85 O      8.5745     8.0000    -0.5745     1.9524     1.9524     0.0000
 86 H      0.7095     1.0000     0.2905     0.9698     0.9698     0.0000
 87 H      0.7041     1.0000     0.2959     0.9627     0.9627     0.0000
 88 O      8.5767     8.0000    -0.5767     1.8827     1.8827    -0.0000
 89 H      0.7450     1.0000     0.2550     1.0054     1.0054     0.0000
 90 H      0.6626     1.0000     0.3374     0.9251     0.9251     0.0000
 91 O      8.5191     8.0000    -0.5191     1.8561     1.8561     0.0000
 92 H      0.7257     1.0000     0.2743     0.9520     0.9520     0.0000
 93 H      0.7586     1.0000     0.2414     0.9625     0.9625     0.0000
 94 O      8.6339     8.0000    -0.6339     1.7786     1.7786     0.0000
 95 H      0.6691     1.0000     0.3309     0.8918     0.8918     0.0000
 96 H      0.6925     1.0000     0.3075     0.9134     0.9134     0.0000
 97 O      8.5083     8.0000    -0.5083     1.8780     1.8780     0.0000
 98 H      0.7764     1.0000     0.2236     0.9794     0.9794     0.0000
 99 H      0.7091     1.0000     0.2909     0.9426     0.9426    -0.0000
100 O      8.4937     8.0000    -0.4937     1.9895     1.9895     0.0000
101 H      0.7008     1.0000     0.2992     0.9467     0.9467     0.0000
102 H      0.7789     1.0000     0.2211     0.9886     0.9886     0.0000
103 O      8.6136     8.0000    -0.6136     1.8172     1.8172    -0.0000
104 H      0.7204     1.0000     0.2796     1.0094     1.0094    -0.0000
105 H      0.6892     1.0000     0.3108     0.9083     0.9083    -0.0000
106 O      8.5193     8.0000    -0.5193     1.9314     1.9314    -0.0000
107 H      0.7907     1.0000     0.2093     1.0100     1.0100     0.0000
108 H      0.6626     1.0000     0.3374     0.9201     0.9201    -0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0579 B(  0-C ,  2-H ) :   1.0319 B(  0-C ,  3-C ) :   0.6166 
B(  0-C ,  6-C ) :   0.1037 B(  0-C , 14-O ) :   0.8141 B(  3-C ,  4-H ) :   1.0065 
B(  3-C ,  5-H ) :   1.0339 B(  3-C ,  6-C ) :   0.6181 B(  3-C ,  9-C ) :   0.1584 
B(  6-C ,  7-H ) :   1.0345 B(  6-C ,  8-H ) :   1.0240 B(  6-C ,  9-C ) :   0.7580 
B(  9-C , 10-H ) :   1.0074 B(  9-C , 11-H ) :   0.9442 B(  9-C , 12-O ) :   0.8485 
B( 12-O , 13-H ) :   0.9042 B( 14-O , 15-H ) :   0.9736 B( 16-O , 17-H ) :   0.8443 
B( 16-O , 18-H ) :   0.9250 B( 19-O , 20-H ) :   0.9915 B( 19-O , 21-H ) :   0.9300 
B( 22-O , 23-H ) :   0.9839 B( 22-O , 24-H ) :   0.8921 B( 25-O , 26-H ) :   0.9475 
B( 25-O , 27-H ) :   0.9526 B( 28-O , 29-H ) :   0.9388 B( 28-O , 30-H ) :   0.8894 
B( 31-O , 32-H ) :   0.8968 B( 31-O , 33-H ) :   0.9281 B( 34-O , 35-H ) :   0.9571 
B( 34-O , 36-H ) :   0.9189 B( 37-O , 38-H ) :   0.8781 B( 37-O , 39-H ) :   0.9544 
B( 40-O , 41-H ) :   0.9182 B( 40-O , 42-H ) :   0.9487 B( 43-O , 44-H ) :   0.9154 
B( 43-O , 45-H ) :   0.9180 B( 46-O , 47-H ) :   0.9192 B( 46-O , 48-H ) :   0.8978 
B( 49-O , 50-H ) :   0.9155 B( 49-O , 51-H ) :   0.9285 B( 52-O , 53-H ) :   0.9324 
B( 52-O , 54-H ) :   0.9483 B( 55-O , 56-H ) :   0.9185 B( 55-O , 57-H ) :   0.9141 
B( 58-O , 59-H ) :   0.8617 B( 58-O , 60-H ) :   0.9700 B( 61-O , 62-H ) :   0.9677 
B( 61-O , 63-H ) :   0.9251 B( 64-O , 65-H ) :   0.9689 B( 64-O , 66-H ) :   0.8971 
B( 67-O , 68-H ) :   0.9142 B( 67-O , 69-H ) :   0.8424 B( 70-O , 71-H ) :   0.9800 
B( 70-O , 72-H ) :   0.9284 B( 73-O , 74-H ) :   0.9543 B( 73-O , 75-H ) :   0.9438 
B( 76-O , 77-H ) :   0.9359 B( 76-O , 78-H ) :   0.9719 B( 79-O , 80-H ) :   0.9441 
B( 79-O , 81-H ) :   0.9034 B( 82-O , 83-H ) :   0.9376 B( 82-O , 84-H ) :   0.8814 
B( 85-O , 86-H ) :   0.9630 B( 85-O , 87-H ) :   0.9556 B( 88-O , 89-H ) :   0.9864 
B( 88-O , 90-H ) :   0.8696 B( 91-O , 92-H ) :   0.9376 B( 91-O , 93-H ) :   0.9257 
B( 94-O , 95-H ) :   0.8101 B( 94-O , 96-H ) :   0.9149 B( 97-O , 98-H ) :   0.9549 
B( 97-O , 99-H ) :   0.9327 B(100-O ,101-H ) :   0.9469 B(100-O ,102-H ) :   0.9524 
B(103-O ,104-H ) :   0.9149 B(103-O ,105-H ) :   0.8981 B(106-O ,107-H ) :   0.9530 
B(106-O ,108-H ) :   0.9126 

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

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

Total SCF time: 0 days 0 hours 11 min 18 sec 

Total time                  ....     678.989 sec
Sum of individual times     ....     659.831 sec  ( 97.2%)

Fock matrix formation       ....     587.195 sec  ( 86.5%)
  Split-RI-J                ....      48.460 sec  (  8.3% of F)
  Chain of spheres X        ....     497.355 sec  ( 84.7% of F)
  XC integration            ....      32.713 sec  (  5.6% of F)
    Basis function eval.    ....       6.146 sec  ( 18.8% of XC)
    Density eval.           ....      13.418 sec  ( 41.0% of XC)
    XC-Functional eval.     ....       0.295 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.450 sec  ( 25.8% of XC)
Diagonalization             ....      11.968 sec  (  1.8%)
Density matrix formation    ....       2.120 sec  (  0.3%)
Population analysis         ....       3.884 sec  (  0.6%)
Initial guess               ....       6.089 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.757 sec  (  1.9%)
SOSCF solution              ....      12.595 sec  (  1.9%)
Grid generation             ....      23.223 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1142.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2843.992065042878
-------------------------   --------------------



           ************************************************************
           *        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                  ...  622
Basis set dimensions             ... 2710
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 27.5 sec)
RI-J gradient            (SHARK) ... done ( 11.3 sec)
COSX-gradient                    ... done (131.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1539 FIXED CARTESIAN COORDINATES
   1   C   :    0.003777059   -0.004510060   -0.015657290
   2   H   :   -0.019976033   -0.015757138   -0.008204407
   3   H   :    0.002160767    0.020209389    0.001707302
   4   C   :    0.021738870   -0.017906234    0.016410978
   5   H   :   -0.004766104   -0.002231699   -0.003215210
   6   H   :   -0.001874816    0.017937704   -0.009903565
   7   C   :    0.033186001   -0.000415385    0.005047101
   8   H   :   -0.008691677   -0.002533771    0.000029546
   9   H   :   -0.016785466    0.009099168    0.003799821
  10   C   :   -0.027667892    0.004412786    0.010178208
  11   H   :    0.020986475   -0.012325904   -0.011524707
  12   H   :    0.000009724    0.007555147   -0.007094228
  13   O   :   -0.009205426   -0.007405161   -0.019659211
  14   H   :    0.015908732    0.014204571    0.003109369
  15   O   :    0.026122567   -0.057497443    0.034848145
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 575   Q   :    0.088948415   -0.233298316    0.124182994
 576   Q   :   -0.263325531    0.054273539   -0.121569777
 577   Q   :    0.169619947    0.175463167   -0.004336622
 578   Q   :    0.267670065    0.026861170    0.068563486
 579   Q   :   -0.177959107   -0.177658055    0.115771732
 580   Q   :   -0.090897239    0.172054012   -0.170627395
 581   Q   :   -0.101553262   -0.264684257   -0.057674614
 582   Q   :   -0.117873775    0.174831008    0.200664389
 583   Q   :    0.220416681    0.093661427   -0.134627961
 584   Q   :   -0.139759287   -0.094407779   -0.258393227
 585   Q   :    0.216211017    0.128220796    0.018201356
 586   Q   :   -0.083184204   -0.041050747    0.236087934
 587   Q   :    0.105988034   -0.016301596   -0.222546007
 588   Q   :   -0.024748201   -0.201721690    0.204089986
 589   Q   :   -0.087653769    0.228688768    0.025747029
 590   Q   :    0.176741702   -0.131035769   -0.207458853
 591   Q   :    0.006604137   -0.040933418    0.288115430
 592   Q   :   -0.179511882    0.174017822   -0.079752968
 593   Q   :    0.050465543   -0.119748451   -0.247373186
 594   Q   :   -0.206026212   -0.087110380    0.165489112
 595   Q   :    0.150072955    0.209623140    0.083048981
 596   Q   :   -0.087687303   -0.214583850   -0.123412585
 597   Q   :   -0.078095009    0.116420674    0.269011102
 598   Q   :    0.166796861    0.098781192   -0.141448985
 599   Q   :    0.044268607   -0.066259581   -0.260568715
 600   Q   :   -0.158137960    0.189587222    0.109880583
 601   Q   :    0.102373360   -0.124885454    0.142364278
 602   Q   :   -0.122397116    0.258299413   -0.038544537
 603   Q   :   -0.033121635   -0.181542079    0.243073130
 604   Q   :    0.163771735   -0.082924009   -0.212434454
 605   Q   :   -0.219052221    0.163767426    0.111880618
 606   Q   :    0.322055275    0.057533910    0.039019711
 607   Q   :   -0.091954044   -0.214248230   -0.151948001
 608   Q   :    0.030336718   -0.268295450   -0.073488904
 609   Q   :   -0.156619157    0.177176553   -0.104612649
 610   Q   :    0.137736856    0.096233713    0.184531873
 611   Q   :   -0.240127730   -0.154910686   -0.078231018
 612   Q   :    0.076922643    0.234462672   -0.050207583
 613   Q   :    0.159354173   -0.090454102    0.129238691
 614   Q   :    0.209480741    0.007914112   -0.201175933
 615   Q   :   -0.154732106    0.145561046    0.078991296
 616   Q   :   -0.032025679   -0.162523678    0.117645769
 617   Q   :    0.115185758   -0.016708166   -0.238459326
 618   Q   :   -0.269247463   -0.042368726    0.093647368
 619   Q   :    0.154759435    0.061783271    0.148802147
 620   Q   :   -0.288345212    0.061892832   -0.028014803
 621   Q   :    0.205502966    0.093634475   -0.156100640
 622   Q   :    0.065968766   -0.158487720    0.194689824

Difference to translation invariance:
           :   -0.0005161857    0.0000836236    0.0006150223

Difference to rotation invariance:
           :    0.0128448930   -0.0275899378    0.0081010977

Norm of the cartesian gradient     ...    6.2078282003
RMS gradient                       ...    0.1437089677
MAX gradient                       ...    0.3220552752

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

Total SCF gradient time            ...      211.825 sec

One electron gradient       ....      27.483 sec  ( 13.0%)
RI-J Coulomb gradient       ....      11.271 sec  (  5.3%)
COSX gradient               ....     131.235 sec  ( 62.0%)
XC gradient                 ....      16.877 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 837.6 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                                         ... final030.orca.gbw
Electron density                                ... final030.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.821812, 19.176731 19.862994)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.75963       0.62791       1.37640
Nuclear contribution   :    -20.06780       2.35993      -4.81570
                        -----------------------------------------
Total Dipole Moment    :    -18.30818       2.98783      -3.43930
                        -----------------------------------------
Magnitude (a.u.)       :     18.86651
Magnitude (Debye)      :     47.95487



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001675     0.001381     0.001221 
Rotational constants in MHz :    50.204362    41.415103    36.603567 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -2.921642   -11.867322    14.372752 
x,y,z [Debye]:    -7.426224   -30.164336    36.532633 

 

Timings for individual modules:

Sum of individual times         ...      913.561 sec (=  15.226 min)
GTO integral calculation        ...       13.585 sec (=   0.226 min)   1.5 %
SCF iterations                  ...      683.711 sec (=  11.395 min)  74.8 %
SCF Gradient evaluation         ...      216.266 sec (=   3.604 min)  23.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 21 seconds 618 msec
