
                                 *****************
                                 * 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 = final048.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  10.99  10.53  8.46  #1
| 28>   H  12.09  10.47  8.37  #2
| 29>   H  10.83  11.42  7.83  #3
| 30>   C  10.36  10.68  9.85  #4
| 31>   H  9.48  11.25  9.74  #5
| 32>   H  10.2  9.69  10.21  #6
| 33>   C  11.27  11.43  10.88  #7
| 34>   H  11.05  12.49  10.68  #8
| 35>   H  12.32  11.19  10.65  #9
| 36>   C  10.89  11.12  12.36  #10
| 37>   H  10.92  10.03  12.61  #11
| 38>   H  9.83  11.36  12.41  #12
| 39>   O  11.71  11.81  13.28  #13
| 40>   H  11.54  11.56  14.2  #14
| 41>   O  10.43  9.3  7.86  #15
| 42>   H  9.54  9.52  7.6  #16
| 43>   O  14.67  11.44  13.34  #17
| 44>   H  14.06  11  12.71  #18
| 45>   H  15.34  10.79  13.65  #19
| 46>   O  6.99  9.04  10.36  #20
| 47>   H  7.64  8.66  10.99  #21
| 48>   H  6.18  8.49  10.5  #22
| 49>   O  12.39  7.46  6.98  #23
| 50>   H  12.76  7.14  7.79  #24
| 51>   H  11.78  8.14  7.3  #25
| 52>   O  10.89  10.46  16.19  #26
| 53>   H  11.54  9.98  15.69  #27
| 54>   H  10.03  10.3  15.79  #28
| 55>   O  8.25  9.76  5.57  #29
| 56>   H  9.05  9.39  5.1  #30
| 57>   H  8  10.61  5.16  #31
| 58>   O  17.21  12.76  12.6  #32
| 59>   H  17.29  13.75  12.74  #33
| 60>   H  16.29  12.62  12.7  #34
| 61>   O  9.83  11.32  3.25  #35
| 62>   H  9.92  11.86  4.04  #36
| 63>   H  8.86  11.22  3.12  #37
| 64>   O  7.81  12.58  6.02  #38
| 65>   H  8.51  13.06  6.54  #39
| 66>   H  7.48  11.97  6.75  #40
| 67>   O  14.02  5.43  7.8  #41
| 68>   H  14.15  5.19  6.86  #42
| 69>   H  13.86  4.66  8.38  #43
| 70>   O  13.81  9.41  11.59  #44
| 71>   H  14.47  9.03  12.21  #45
| 72>   H  14.34  9.9  10.97  #46
| 73>   O  4.94  7.32  10.26  #47
| 74>   H  4.81  7.55  9.33  #48
| 75>   H  4.27  7.78  10.76  #49
| 76>   O  7.67  7.72  2.59  #50
| 77>   H  6.87  8.2  2.65  #51
| 78>   H  8.26  8.27  3.13  #52
| 79>   O  10.28  8.29  3.79  #53
| 80>   H  10.69  7.54  4.29  #54
| 81>   H  11.02  8.93  3.64  #55
| 82>   O  6.97  8.28  7.44  #56
| 83>   H  7.18  8.56  8.35  #57
| 84>   H  7.45  8.81  6.72  #58
| 85>   O  15.24  8.65  14.84  #59
| 86>   H  15.85  8.46  14.09  #60
| 87>   H  15.72  9.21  15.42  #61
| 88>   O  9.86  14.86  12.36  #62
| 89>   H  9.31  14.21  12.79  #63
| 90>   H  10.61  14.33  12.13  #64
| 91>   O  14  13.02  15.59  #65
| 92>   H  13.09  12.88  15.93  #66
| 93>   H  14.1  12.47  14.78  #67
| 94>   O  5.96  11.72  11.39  #68
| 95>   H  6.68  11.11  11.22  #69
| 96>   H  5.98  11.87  12.32  #70
| 97>   O  7.15  11.25  8.25  #71
| 98>   H  7.19  12.1  8.74  #72
| 99>   H  7.24  10.65  8.98  #73
|100>   O  8.1  9.72  14.79  #74
|101>   H  7.94  9.3  13.94  #75
|102>   H  7.29  9.64  15.31  #76
|103>   O  14.82  8.38  6.11  #77
|104>   H  13.97  8.16  6.29  #78
|105>   H  15.27  7.6  6.42  #79
|106>   O  12.72  13.77  11.79  #80
|107>   H  12.51  13.08  12.55  #81
|108>   H  12.86  14.69  12.12  #82
|109>   O  9.81  13.86  7.85  #83
|110>   H  10.75  13.98  8.09  #84
|111>   H  9.51  14.75  8.13  #85
|112>   O  10.76  7.28  13.52  #86
|113>   H  11.29  7.56  12.8  #87
|114>   H  10.59  6.37  13.5  #88
|115>   O  10.92  13.3  5.22  #89
|116>   H  11.81  12.88  5.28  #90
|117>   H  10.68  13.44  6.11  #91
|118>   O  10.6  5.86  5.54  #92
|119>   H  10.87  4.92  5.52  #93
|120>   H  11.34  6.32  5.96  #94
|121>   O  7.26  11.45  3.21  #95
|122>   H  6.62  10.89  2.77  #96
|123>   H  6.69  12.18  3.5  #97
|124>   O  12.7  8.59  15.36  #98
|125>   H  13.64  8.62  15.02  #99
|126>   H  12.11  8.03  14.82  #100
|127>   O  8.1  7.98  12.63  #101
|128>   H  7.68  7.11  12.9  #102
|129>   H  9.01  7.8  12.54  #103
|130>   O  12.36  11.15  18.66  #104
|131>   H  11.56  11.03  19.15  #105
|132>   H  12.16  11.28  17.76  #106
|133>   Q  0.6645  7.87$  20.49$  12.45$
|134>   Q  0.6645  7.94$  21.41$  13.68$
|135>   Q  -1.3290  8.26$  20.97$  13$
|136>   Q  0.6645  9.94$  10.47$  21.11$
|137>   Q  0.6645  9.37$  11.63$  20.25$
|138>   Q  -1.3290  9.96$  11.26$  20.72$
|139>   Q  0.6645  15.86$  13.66$  1.16$
|140>   Q  0.6645  15.24$  13.32$  -0.33$
|141>   Q  -1.3290  15.79$  13.61$  0.29$
|142>   Q  0.6645  13.94$  2.62$  16.67$
|143>   Q  0.6645  15.24$  3$  17.49$
|144>   Q  -1.3290  14.36$  3.05$  17.26$
|145>   Q  0.6645  11.6$  14.31$  17.66$
|146>   Q  0.6645  10.84$  14.5$  16.3$
|147>   Q  -1.3290  11.26$  14.06$  16.91$
|148>   Q  0.6645  8.48$  1.68$  9.63$
|149>   Q  0.6645  7.41$  2.21$  8.78$
|150>   Q  -1.3290  8$  1.65$  8.94$
|151>   Q  0.6645  17.91$  12.69$  10.52$
|152>   Q  0.6645  18.24$  12.5$  8.97$
|153>   Q  -1.3290  18.37$  12.46$  9.83$
|154>   Q  0.6645  17.31$  6.94$  18.7$
|155>   Q  0.6645  15.81$  6.72$  19.26$
|156>   Q  -1.3290  16.69$  6.67$  19.26$
|157>   Q  0.6645  8.07$  15.05$  9.24$
|158>   Q  0.6645  7.62$  16.43$  8.43$
|159>   Q  -1.3290  8.17$  15.81$  8.77$
|160>   Q  0.6645  10.69$  21.73$  13.04$
|161>   Q  0.6645  11.96$  20.93$  13.36$
|162>   Q  -1.3290  11.53$  21.6$  13.1$
|163>   Q  0.6645  10.21$  15.24$  14.18$
|164>   Q  0.6645  10.25$  16.5$  15.02$
|165>   Q  -1.3290  10.52$  15.75$  14.75$
|166>   Q  0.6645  6.75$  12.04$  14.57$
|167>   Q  0.6645  5.2$  12.31$  14.74$
|168>   Q  -1.3290  5.9$  12.02$  14.37$
|169>   Q  0.6645  12.78$  4.97$  19.74$
|170>   Q  0.6645  13.48$  3.75$  19.01$
|171>   Q  -1.3290  13.18$  4.21$  19.68$
|172>   Q  0.6645  2.99$  12.09$  9.4$
|173>   Q  0.6645  1.96$  11.98$  8.35$
|174>   Q  -1.3290  2.67$  11.75$  8.73$
|175>   Q  0.6645  4.15$  2.51$  3.91$
|176>   Q  0.6645  5.57$  2.97$  4.28$
|177>   Q  -1.3290  4.99$  2.41$  4$
|178>   Q  0.6645  3.02$  8.37$  3.65$
|179>   Q  0.6645  2.24$  7.47$  2.53$
|180>   Q  -1.3290  2.9$  7.87$  2.92$
|181>   Q  0.6645  12.23$  16.93$  5.47$
|182>   Q  0.6645  12.1$  18.36$  5.55$
|183>   Q  -1.3290  12.32$  17.65$  5.86$
|184>   Q  0.6645  17.31$  9.58$  16.98$
|185>   Q  0.6645  16.92$  10.97$  17.39$
|186>   Q  -1.3290  17.04$  10.35$  16.82$
|187>   Q  0.6645  15.14$  10.16$  6.61$
|188>   Q  0.6645  15.06$  10.92$  7.93$
|189>   Q  -1.3290  15.17$  10.83$  7.11$
|190>   Q  0.6645  5.85$  16.72$  6.88$
|191>   Q  0.6645  6.54$  18.08$  7.16$
|192>   Q  -1.3290  6.3$  17.3$  7.32$
|193>   Q  0.6645  5.33$  9.18$  1.32$
|194>   Q  0.6645  4.61$  8.72$  2.48$
|195>   Q  -1.3290  5.16$  9.21$  2.12$
|196>   Q  0.6645  9.16$  5.34$  17.27$
|197>   Q  0.6645  8.46$  4.21$  17.93$
|198>   Q  -1.3290  9.11$  4.55$  17.49$
|199>   Q  0.6645  13.92$  2.55$  7.65$
|200>   Q  0.6645  14.82$  1.46$  6.9$
|201>   Q  -1.3290  14.27$  2.16$  6.98$
|202>   Q  0.6645  13.45$  12.2$  19.71$
|203>   Q  0.6645  13.41$  13.72$  19.79$
|204>   Q  -1.3290  13.74$  12.98$  19.9$
|205>   Q  0.6645  18.31$  16.05$  5.47$
|206>   Q  0.6645  19.68$  16.36$  4.71$
|207>   Q  -1.3290  19.04$  15.89$  5.05$
|208>   Q  0.6645  8.46$  7.51$  15.31$
|209>   Q  0.6645  8.06$  6.1$  15.44$
|210>   Q  -1.3290  8.48$  6.78$  15.68$
|211>   Q  0.6645  14.35$  10.21$  0.71$
|212>   Q  0.6645  14.03$  8.77$  0.53$
|213>   Q  -1.3290  14.54$  9.42$  0.58$
|214>   Q  0.6645  16.92$  13.84$  17.01$
|215>   Q  0.6645  15.49$  13.8$  16.63$
|216>   Q  -1.3290  16.2$  14.18$  16.78$
|217>   Q  0.6645  11.8$  4.35$  11.99$
|218>   Q  0.6645  13.16$  4.94$  12.53$
|219>   Q  -1.3290  12.52$  4.84$  11.99$
|220>   Q  0.6645  21.23$  10.12$  8.6$
|221>   Q  0.6645  21.1$  9.23$  7.45$
|222>   Q  -1.3290  21.06$  9.4$  8.25$
|223>   Q  0.6645  11.94$  2.61$  6.22$
|224>   Q  0.6645  10.51$  2.75$  5.88$
|225>   Q  -1.3290  11.28$  3.05$  6$
|226>   Q  0.6645  11.8$  15.59$  3.35$
|227>   Q  0.6645  11.71$  14.89$  4.76$
|228>   Q  -1.3290  12.04$  15.41$  4.18$
|229>   Q  0.6645  8.8$  16.6$  5.85$
|230>   Q  0.6645  9.87$  17.52$  6.46$
|231>   Q  -1.3290  9.29$  17.29$  5.87$
|232>   Q  0.6645  12.34$  6.54$  11.11$
|233>   Q  0.6645  12.97$  7.99$  11.19$
|234>   Q  -1.3290  12.36$  7.39$  11.04$
|235>   Q  0.6645  13.06$  15.1$  16.26$
|236>   Q  0.6645  14.03$  16.19$  16.04$
|237>   Q  -1.3290  13.34$  15.85$  16.41$
|238>   Q  0.6645  8.45$  5.51$  20.82$
|239>   Q  0.6645  8.2$  6.77$  21.72$
|240>   Q  -1.3290  8.05$  5.99$  21.41$
|241>   Q  0.6645  2.69$  9.54$  11.35$
|242>   Q  0.6645  2.72$  10.08$  9.87$
|243>   Q  -1.3290  2.92$  9.58$  10.52$
|244>   Q  0.6645  14.4$  12.14$  2.49$
|245>   Q  0.6645  13.27$  12.25$  1.37$
|246>   Q  -1.3290  13.9$  11.91$  1.8$
|247>   Q  0.6645  18.44$  10.8$  15.03$
|248>   Q  0.6645  18.11$  11.56$  13.59$
|249>   Q  -1.3290  18.57$  11.18$  14.26$
|250>   Q  0.6645  8.26$  11.46$  18$
|251>   Q  0.6645  7.75$  10.29$  18.85$
|252>   Q  -1.3290  8$  11.1$  18.71$
|253>   Q  0.6645  3.46$  6.03$  14.19$
|254>   Q  0.6645  3.16$  5.41$  15.6$
|255>   Q  -1.3290  3.14$  5.47$  14.72$
|256>   Q  0.6645  18.74$  7.13$  8.91$
|257>   Q  0.6645  19.49$  8.38$  8.27$
|258>   Q  -1.3290  18.8$  7.89$  8.55$
|259>   Q  0.6645  16.33$  4.93$  3.59$
|260>   Q  0.6645  16.11$  4.32$  4.98$
|261>   Q  -1.3290  16.6$  4.57$  4.33$
|262>   Q  0.6645  9.97$  16.85$  12.27$
|263>   Q  0.6645  9.75$  18.19$  11.71$
|264>   Q  -1.3290  9.77$  17.7$  12.35$
|265>   Q  0.6645  10.16$  8.78$  18.26$
|266>   Q  0.6645  9.23$  7.73$  17.8$
|267>   Q  -1.3290  9.75$  8.09$  18.37$
|268>   Q  0.6645  8.15$  13.56$  17.31$
|269>   Q  0.6645  9.57$  13.04$  17.05$
|270>   Q  -1.3290  8.71$  13.02$  16.98$
|271>   Q  0.6645  16.83$  17.89$  3.74$
|272>   Q  0.6645  15.61$  18.18$  4.7$
|273>   Q  -1.3290  16.03$  17.74$  4.12$
|274>   Q  0.6645  15.07$  18.84$  15.74$
|275>   Q  0.6645  16.04$  19.48$  16.76$
|276>   Q  -1.3290  15.53$  18.87$  16.45$
|277>   Q  0.6645  8.52$  16.83$  18.01$
|278>   Q  0.6645  8.38$  18.34$  17.99$
|279>   Q  -1.3290  8.74$  17.61$  18.2$
|280>   Q  0.6645  10.9$  14.48$  1.23$
|281>   Q  0.6645  11.12$  15.85$  0.84$
|282>   Q  -1.3290  10.78$  15.29$  1.32$
|283>   Q  0.6645  7.73$  18.55$  15.33$
|284>   Q  0.6645  8.22$  18.38$  13.86$
|285>   Q  -1.3290  7.82$  18.18$  14.57$
|286>   Q  0.6645  13.43$  9.21$  3.75$
|287>   Q  0.6645  12.96$  10.31$  2.8$
|288>   Q  -1.3290  12.88$  9.73$  3.42$
|289>   Q  0.6645  13.04$  0.65$  12.01$
|290>   Q  0.6645  13.2$  1.49$  10.76$
|291>   Q  -1.3290  13.47$  0.97$  11.37$
|292>   Q  0.6645  19.53$  13.09$  14.49$
|293>   Q  0.6645  18.79$  14.33$  14.43$
|294>   Q  -1.3290  19.37$  13.83$  14.76$
|295>   Q  0.6645  4.28$  10.06$  13.5$
|296>   Q  0.6645  2.83$  10.38$  13.71$
|297>   Q  -1.3290  3.44$  9.87$  13.52$
|298>   Q  0.6645  9.24$  16.32$  2.25$
|299>   Q  0.6645  8.96$  17.29$  3.5$
|300>   Q  -1.3290  8.89$  16.98$  2.7$
|301>   Q  0.6645  2.15$  14.22$  6.22$
|302>   Q  0.6645  3.32$  15.1$  5.48$
|303>   Q  -1.3290  2.56$  14.94$  5.84$
|304>   Q  0.6645  12.38$  3.09$  9.25$
|305>   Q  0.6645  13.44$  3.7$  10.26$
|306>   Q  -1.3290  13.2$  3.3$  9.52$
|307>   Q  0.6645  7.21$  20.15$  6.55$
|308>   Q  0.6645  7.38$  20.22$  8.13$
|309>   Q  -1.3290  7.49$  19.9$  7.36$
|310>   Q  0.6645  4.99$  1.45$  6.13$
|311>   Q  0.6645  5.5$  2.12$  7.52$
|312>   Q  -1.3290  5.44$  1.53$  6.87$
|313>   Q  0.6645  17.89$  18.42$  7.54$
|314>   Q  0.6645  16.64$  17.82$  6.94$
|315>   Q  -1.3290  17.48$  17.91$  7.03$
|316>   Q  0.6645  4.89$  5.6$  10.81$
|317>   Q  0.6645  4.01$  4.35$  10.75$
|318>   Q  -1.3290  4.75$  4.76$  10.79$
|319>   Q  0.6645  11.47$  19.1$  15.17$
|320>   Q  0.6645  11.38$  18.91$  13.64$
|321>   Q  -1.3290  11.74$  19.16$  14.36$
|322>   Q  0.6645  15.55$  8.62$  3.03$
|323>   Q  0.6645  15.7$  8.6$  4.57$
|324>   Q  -1.3290  15.63$  8.97$  3.79$
|325>   Q  0.6645  7.15$  16.26$  1.95$
|326>   Q  0.6645  6.24$  15.24$  1.28$
|327>   Q  -1.3290  6.8$  15.5$  1.82$
|328>   Q  0.6645  11.01$  12.21$  1.98$
|329>   Q  0.6645  10.82$  12.27$  0.46$
|330>   Q  -1.3290  11.19$  12.43$  1.21$
|331>   Q  0.6645  16.89$  17.13$  16.9$
|332>   Q  0.6645  16.92$  15.94$  17.84$
|333>   Q  -1.3290  17.21$  16.66$  17.49$
|334>   Q  0.6645  16.51$  7.6$  11.79$
|335>   Q  0.6645  16.75$  9.13$  12.1$
|336>   Q  -1.3290  16.38$  8.35$  12.18$
|337>   Q  0.6645  1.82$  7.3$  12.47$
|338>   Q  0.6645  2.79$  8.12$  13.15$
|339>   Q  -1.3290  2.56$  7.43$  12.75$
|340>   Q  0.6645  6.69$  19.59$  10.89$
|341>   Q  0.6645  6.74$  18.3$  11.68$
|342>   Q  -1.3290  6.79$  19.12$  11.57$
|343>   Q  0.6645  10.04$  4.36$  1.4$
|344>   Q  0.6645  11.53$  4.19$  1.82$
|345>   Q  -1.3290  10.89$  4.49$  1.4$
|346>   Q  0.6645  3.27$  8.03$  7.29$
|347>   Q  0.6645  4.74$  8.55$  7.1$
|348>   Q  -1.3290  4.12$  7.99$  7.29$
|349>   Q  0.6645  16.52$  6.3$  15.18$
|350>   Q  0.6645  17.31$  6.3$  13.85$
|351>   Q  -1.3290  17.21$  6.33$  14.68$
|352>   Q  0.6645  3.03$  16.92$  14.22$
|353>   Q  0.6645  3.28$  15.58$  13.35$
|354>   Q  -1.3290  3.37$  16.12$  14.02$
|355>   Q  0.6645  14.12$  21.27$  10.22$
|356>   Q  0.6645  14.66$  19.89$  10.04$
|357>   Q  -1.3290  14.27$  20.57$  9.79$
|358>   Q  0.6645  7.94$  14.66$  19.13$
|359>   Q  0.6645  6.76$  15.36$  18.25$
|360>   Q  -1.3290  7.59$  15.03$  18.45$
|361>   Q  0.6645  11.3$  6.63$  19.72$
|362>   Q  0.6645  12.6$  7.2$  19.26$
|363>   Q  -1.3290  12.12$  6.83$  19.8$
|364>   Q  0.6645  13.03$  14.1$  9.09$
|365>   Q  0.6645  12.48$  15.52$  8.75$
|366>   Q  -1.3290  12.56$  14.7$  8.64$
|367>   Q  0.6645  14.34$  13.62$  10.62$
|368>   Q  0.6645  15.58$  14.34$  9.97$
|369>   Q  -1.3290  14.89$  13.83$  9.99$
|370>   Q  0.6645  16.42$  10.64$  3.86$
|371>   Q  0.6645  17.35$  11.3$  2.72$
|372>   Q  -1.3290  17.05$  11.15$  3.51$
|373>   Q  0.6645  17.33$  15.9$  11.17$
|374>   Q  0.6645  17.03$  16$  9.78$
|375>   Q  -1.3290  16.78$  15.9$  10.55$
|376>   Q  0.6645  18.61$  9.22$  10.41$
|377>   Q  0.6645  18.33$  10.65$  10.53$
|378>   Q  -1.3290  18.21$  9.85$  10.73$
|379>   Q  0.6645  10.31$  1.39$  10.84$
|380>   Q  0.6645  9.05$  0.62$  11.44$
|381>   Q  -1.3290  9.52$  1.29$  11.19$
|382>   Q  0.6645  3.68$  12.01$  11.42$
|383>   Q  0.6645  2.2$  12.55$  11.56$
|384>   Q  -1.3290  3.01$  12.55$  11.27$
|385>   Q  0.6645  6.89$  5.07$  0.71$
|386>   Q  0.6645  5.81$  4.89$  1.76$
|387>   Q  -1.3290  6.33$  4.62$  1.16$
|388>   Q  0.6645  13.62$  3.84$  5.26$
|389>   Q  0.6645  14$  4.85$  4.13$
|390>   Q  -1.3290  14.05$  4.51$  4.92$
|391>   Q  0.6645  0.15$  5.97$  5.59$
|392>   Q  0.6645  1.59$  5.87$  6.29$
|393>   Q  -1.3290  0.99$  6.13$  5.73$
|394>   Q  0.6645  10.03$  8.36$  21.84$
|395>   Q  0.6645  9.42$  8.45$  20.38$
|396>   Q  -1.3290  9.52$  8.64$  21.22$
|397>   Q  0.6645  4.96$  17.34$  9.11$
|398>   Q  0.6645  4.05$  16.68$  10.27$
|399>   Q  -1.3290  4.28$  17.25$  9.62$
|400>   Q  0.6645  5.18$  17.19$  4.88$
|401>   Q  0.6645  5.46$  15.65$  4.85$
|402>   Q  -1.3290  5.09$  16.37$  5.13$
|403>   Q  0.6645  9.14$  5.85$  7.17$
|404>   Q  0.6645  7.78$  6.59$  7.45$
|405>   Q  -1.3290  8.43$  6.01$  7.6$
|406>   Q  0.6645  6.56$  16.01$  12.16$
|407>   Q  0.6645  8.05$  16.31$  11.66$
|408>   Q  -1.3290  7.17$  16.24$  11.62$
|409>   Q  0.6645  12.67$  7.05$  0.85$
|410>   Q  0.6645  13.17$  6.38$  -0.22$
|411>   Q  -1.3290  13.21$  6.59$  0.55$
|412>   Q  0.6645  12.95$  11.26$  4.57$
|413>   Q  0.6645  13.82$  11.63$  5.82$
|414>   Q  -1.3290  13.36$  11.75$  5.13$
|415>   Q  0.6645  9.17$  5.6$  4.36$
|416>   Q  0.6645  8.05$  6.17$  3.52$
|417>   Q  -1.3290  8.47$  5.56$  3.88$
|418>   Q  0.6645  20.28$  12.62$  4.89$
|419>   Q  0.6645  19.88$  14.02$  5.5$
|420>   Q  -1.3290  20.06$  13.2$  5.5$
|421>   Q  0.6645  4.09$  5.81$  6.77$
|422>   Q  0.6645  3.26$  4.5$  6.74$
|423>   Q  -1.3290  3.86$  5.05$  6.5$
|424>   Q  0.6645  11.1$  17.48$  20.49$
|425>   Q  0.6645  9.71$  17.19$  19.89$
|426>   Q  -1.3290  10.34$  17.16$  20.49$
|427>   Q  0.6645  3.6$  10.03$  17.52$
|428>   Q  0.6645  3.76$  10.99$  18.68$
|429>   Q  -1.3290  3.88$  10.72$  17.9$
|430>   Q  0.6645  18.8$  7.96$  17.09$
|431>   Q  0.6645  17.64$  7.18$  16.58$
|432>   Q  -1.3290  18.02$  7.74$  17.05$
|433>   Q  0.6645  17.94$  16.14$  13.28$
|434>   Q  0.6645  19.29$  15.53$  12.7$
|435>   Q  -1.3290  18.41$  15.56$  12.83$
|436>   Q  0.6645  10.6$  4.1$  20.51$
|437>   Q  0.6645  10.12$  4.63$  19.15$
|438>   Q  -1.3290  10.21$  4.66$  20$
|439>   Q  0.6645  19.36$  14.24$  17.9$
|440>   Q  0.6645  18.41$  14.5$  19.17$
|441>   Q  -1.3290  18.69$  14.15$  18.41$
|442>   Q  0.6645  8.3$  0.4$  15.97$
|443>   Q  0.6645  8.42$  2.02$  15.59$
|444>   Q  -1.3290  8.07$  1.18$  15.67$
|445>   Q  0.6645  12.33$  16.31$  13.64$
|446>   Q  0.6645  13.8$  16.6$  13.49$
|447>   Q  -1.3290  13$  16.51$  13.2$
|448>   Q  0.6645  14.25$  8.17$  18.21$
|449>   Q  0.6645  13.2$  7.96$  17.12$
|450>   Q  -1.3290  13.7$  7.72$  17.75$
|451>   Q  0.6645  18.79$  5.7$  12.01$
|452>   Q  0.6645  17.52$  4.93$  11.96$
|453>   Q  -1.3290  18$  5.6$  11.88$
|454>   Q  0.6645  14.69$  16.58$  6.96$
|455>   Q  0.6645  14.27$  17.95$  7.07$
|456>   Q  -1.3290  14.75$  17.33$  7.28$
|457>   Q  0.6645  18.76$  14.87$  3.49$
|458>   Q  0.6645  17.46$  14.6$  2.66$
|459>   Q  -1.3290  18.3$  14.57$  2.84$
|460>   Q  0.6645  10.58$  20.35$  9.56$
|461>   Q  0.6645  12.01$  20.58$  9.26$
|462>   Q  -1.3290  11.23$  20.83$  9.46$
|463>   Q  0.6645  16.87$  19.77$  11.37$
|464>   Q  0.6645  16.47$  18.39$  11.01$
|465>   Q  -1.3290  16.85$  19.13$  10.87$
|466>   Q  0.6645  5.22$  4.11$  12.56$
|467>   Q  0.6645  4.81$  4.28$  14.03$
|468>   Q  -1.3290  5.23$  3.93$  13.38$
|469>   Q  0.6645  6.37$  7.68$  17.69$
|470>   Q  0.6645  5.76$  9.01$  17.62$
|471>   Q  -1.3290  6.34$  8.47$  17.43$
|472>   Q  0.6645  14.92$  17.62$  18.02$
|473>   Q  0.6645  15.46$  16.88$  19.16$
|474>   Q  -1.3290  14.84$  17.25$  18.76$
|475>   Q  0.6645  17.67$  16.12$  7.88$
|476>   Q  0.6645  17.7$  14.58$  7.73$
|477>   Q  -1.3290  17.75$  15.33$  8.17$
|478>   Q  0.6645  15.38$  12.05$  9.8$
|479>   Q  0.6645  16.2$  10.87$  9.64$
|480>   Q  -1.3290  15.5$  11.24$  9.86$
|481>   Q  0.6645  0.8$  8.06$  9.01$
|482>   Q  0.6645  2.01$  7.83$  9.89$
|483>   Q  -1.3290  1.32$  7.59$  9.45$
|484>   Q  0.6645  14.96$  2.1$  12.25$
|485>   Q  0.6645  16.25$  2.53$  12.04$
|486>   Q  -1.3290  15.53$  2.66$  12.33$
|487>   Q  0.6645  8.39$  3.75$  2.7$
|488>   Q  0.6645  9.61$  2.85$  2.57$
|489>   Q  -1.3290  8.83$  3.17$  2.35$
|490>   Q  0.6645  4.33$  15.21$  18.35$
|491>   Q  0.6645  4.84$  15.95$  17.07$
|492>   Q  -1.3290  4.82$  15.34$  17.69$
|493>   Q  0.6645  18.38$  9.97$  4.89$
|494>   Q  0.6645  18.18$  8.91$  5.9$
|495>   Q  -1.3290  18.66$  9.43$  5.45$
|496>   Q  0.6645  9.8$  3.72$  15.86$
|497>   Q  0.6645  9.72$  3.55$  14.33$
|498>   Q  -1.3290  9.73$  3.29$  15.13$
|499>   Q  0.6645  3.55$  9.89$  5.7$
|500>   Q  0.6645  2.1$  9.81$  5.46$
|501>   Q  -1.3290  2.89$  9.81$  5.2$
|502>   Q  0.6645  11.09$  0.91$  8.84$
|503>   Q  0.6645  10.07$  2.07$  8.36$
|504>   Q  -1.3290  10.8$  1.72$  8.64$
|505>   Q  0.6645  15.26$  4.56$  13.22$
|506>   Q  0.6645  15.2$  5.54$  14.34$
|507>   Q  -1.3290  15.13$  5.33$  13.57$
|508>   Q  0.6645  12.2$  17.59$  16.66$
|509>   Q  0.6645  10.76$  17.79$  17.18$
|510>   Q  -1.3290  11.56$  18.03$  16.95$
|511>   Q  0.6645  13.97$  10.03$  19.24$
|512>   Q  0.6645  15.6$  10.05$  19.04$
|513>   Q  -1.3290  14.8$  9.74$  19.13$
|514>   Q  0.6645  21.03$  9.3$  12.49$
|515>   Q  0.6645  20.34$  10.52$  13.25$
|516>   Q  -1.3290  20.98$  10.09$  12.87$
|517>   Q  0.6645  11.08$  6.46$  1.11$
|518>   Q  0.6645  10.65$  7.62$  2.04$
|519>   Q  -1.3290  10.94$  7.28$  1.31$
|520>   Q  0.6645  9.65$  4.75$  11.63$
|521>   Q  0.6645  9.64$  3.18$  12.01$
|522>   Q  -1.3290  9.77$  4.05$  12.13$
|523>   Q  0.6645  8.77$  13.79$  21.26$
|524>   Q  0.6645  9.57$  15.03$  21.23$
|525>   Q  -1.3290  9.24$  14.39$  20.89$
|526>   Q  0.6645  13.93$  18.86$  14.14$
|527>   Q  0.6645  14.97$  19.88$  13.75$
|528>   Q  -1.3290  14.7$  19.11$  13.99$
|529>   Q  0.6645  20.26$  11.92$  9.56$
|530>   Q  0.6645  21.43$  12.74$  8.96$
|531>   Q  -1.3290  21.07$  12.02$  9.24$
|532>   Q  0.6645  6.71$  13.59$  4.87$
|533>   Q  0.6645  6.48$  14.27$  3.45$
|534>   Q  -1.3290  6.27$  13.92$  4.21$
|535>   Q  0.6645  5.24$  5.35$  18.09$
|536>   Q  0.6645  6.63$  5.16$  18.84$
|537>   Q  -1.3290  5.96$  5.6$  18.5$
|538>   Q  0.6645  12.79$  19$  20.79$
|539>   Q  0.6645  13.61$  17.94$  19.94$
|540>   Q  -1.3290  13.07$  18.21$  20.59$
|541>   Q  0.6645  8.41$  1.87$  6.96$
|542>   Q  0.6645  8.18$  2.65$  5.71$
|543>   Q  -1.3290  8.6$  2.12$  6.17$
|544>   Q  0.6645  17.48$  7.1$  7.21$
|545>   Q  0.6645  17.47$  6.18$  6.14$
|546>   Q  -1.3290  17.22$  6.84$  6.47$
|547>   Q  0.6645  3.83$  6.15$  3.08$
|548>   Q  0.6645  3.61$  4.67$  3.03$
|549>   Q  -1.3290  4.04$  5.36$  2.91$
|550>   Q  0.6645  17.89$  5.33$  9.77$
|551>   Q  0.6645  18.95$  4.79$  8.66$
|552>   Q  -1.3290  18.24$  5.19$  8.96$
|553>   Q  0.6645  2.67$  14.79$  11.03$
|554>   Q  0.6645  2.23$  16.28$  11.25$
|555>   Q  -1.3290  2.78$  15.62$  11.27$
|556>   Q  0.6645  10.16$  18.17$  9.37$
|557>   Q  0.6645  8.73$  18.14$  9.71$
|558>   Q  -1.3290  9.49$  18.45$  9.76$
|559>   Q  0.6645  4.03$  11.18$  7.56$
|560>   Q  0.6645  5.44$  10.9$  7.4$
|561>   Q  -1.3290  4.67$  10.81$  7.2$
|562>   Q  0.6645  3.64$  11.95$  4.87$
|563>   Q  0.6645  4.54$  13.05$  4.33$
|564>   Q  -1.3290  3.8$  12.69$  4.56$
|565>   Q  0.6645  16.07$  16.8$  14.41$
|566>   Q  0.6645  15.93$  15.3$  15.02$
|567>   Q  -1.3290  15.67$  16.06$  14.63$
|568>   Q  0.6645  4.29$  13.94$  16.23$
|569>   Q  0.6645  3.77$  12.47$  16.58$
|570>   Q  -1.3290  4$  13.16$  16.07$
|571>   Q  0.6645  7.22$  9.14$  21.82$
|572>   Q  0.6645  6.57$  7.71$  21.44$
|573>   Q  -1.3290  6.63$  8.56$  21.58$
|574>   Q  0.6645  9.18$  6$  9.63$
|575>   Q  0.6645  10.26$  6.55$  10.35$
|576>   Q  -1.3290  9.6$  6.13$  10.34$
|577>   Q  0.6645  17.31$  18.75$  14.39$
|578>   Q  0.6645  18.3$  17.96$  15$
|579>   Q  -1.3290  17.75$  18.06$  14.43$
|580>   Q  0.6645  7.28$  4.68$  4.73$
|581>   Q  0.6645  5.89$  4.43$  5.39$
|582>   Q  -1.3290  6.66$  4.22$  5.14$
|583>   Q  0.6645  6.87$  4.82$  13.74$
|584>   Q  0.6645  8.3$  4.88$  13.26$
|585>   Q  -1.3290  7.61$  5.2$  13.63$
|586>   Q  0.6645  5.84$  14.11$  9.37$
|587>   Q  0.6645  6.49$  13.11$  10.38$
|588>   Q  -1.3290  6.45$  13.6$  9.64$
|589>   Q  0.6645  14.99$  6.57$  9.18$
|590>   Q  0.6645  16.3$  7.11$  9.26$
|591>   Q  -1.3290  15.66$  6.76$  9.59$
|592>   Q  0.6645  7.84$  13.99$  1.5$
|593>   Q  0.6645  8.23$  12.47$  1.75$
|594>   Q  -1.3290  8.11$  13.19$  1.3$
|595>   Q  0.6645  13.17$  15.74$  18.68$
|596>   Q  0.6645  11.83$  15.74$  19.42$
|597>   Q  -1.3290  12.46$  15.38$  19.03$
|598>   Q  0.6645  14.53$  6.24$  16.59$
|599>   Q  0.6645  14.9$  4.71$  16.51$
|600>   Q  -1.3290  14.99$  5.55$  16.35$
|601>   Q  0.6645  12.77$  17.97$  9.14$
|602>   Q  0.6645  12.14$  17.54$  7.75$
|603>   Q  -1.3290  12.16$  17.74$  8.59$
|604>   Q  0.6645  6.81$  16.55$  14.19$
|605>   Q  0.6645  5.35$  15.93$  14.36$
|606>   Q  -1.3290  6.18$  15.95$  14.15$
|607>   Q  0.6645  8.4$  13.77$  14.95$
|608>   Q  0.6645  7.4$  14.18$  13.84$
|609>   Q  -1.3290  8.09$  13.76$  14.17$
|610>   Q  0.6645  11.47$  18.83$  2.55$
|611>   Q  0.6645  12.84$  18.34$  2.31$
|612>   Q  -1.3290  12.23$  18.63$  2.78$
|613>   Q  0.6645  11.49$  2.31$  15.44$
|614>   Q  0.6645  12.12$  1.42$  14.48$
|615>   Q  -1.3290  12.19$  1.9$  15.14$
|616>   Q  0.6645  18.36$  12.64$  6.78$
|617>   Q  0.6645  16.94$  12.12$  7.12$
|618>   Q  -1.3290  17.64$  12.57$  7.21$
|619>   Q  0.6645  15.37$  16.07$  4.82$
|620>   Q  0.6645  13.91$  15.6$  4.89$
|621>   Q  -1.3290  14.77$  15.56$  5.06$
|622>   Q  0.6645  13.36$  20.57$  18.07$
|623>   Q  0.6645  12.01$  19.69$  17.9$
|624>   Q  -1.3290  12.51$  20.38$  18.03$
|625>   Q  0.6645  17.22$  12.52$  18.68$
|626>   Q  0.6645  15.63$  12.46$  19.1$
|627>   Q  -1.3290  16.43$  12.19$  18.87$
|628>   Q  0.6645  13.64$  17.63$  11.42$
|629>   Q  0.6645  14.82$  17.16$  10.67$
|630>   Q  -1.3290  14.22$  17.71$  10.85$
|631>   Q  0.6645  0.7$  11.36$  13.65$
|632>   Q  0.6645  1.49$  11.77$  15.04$
|633>   Q  -1.3290  1.35$  11.44$  14.22$
|634>   Q  0.6645  16.22$  3.09$  6.73$
|635>   Q  0.6645  17.18$  3.99$  7.63$
|636>   Q  -1.3290  16.96$  3.33$  7.14$
|637>   Q  0.6645  6.91$  12.58$  21.52$
|638>   Q  0.6645  6.94$  12.4$  19.96$
|639>   Q  -1.3290  6.66$  12.68$  20.71$
|640>   Q  0.6645  2.41$  16.47$  7.12$
|641>   Q  0.6645  2.95$  17.25$  8.42$
|642>   Q  -1.3290  2.48$  17.11$  7.7$
|643>   Q  0.6645  15.36$  14.15$  3.91$
|644>   Q  0.6645  16.32$  12.97$  3.52$
|645>   Q  -1.3290  15.8$  13.62$  3.39$
|646>   Q  0.6645  13.59$  5.01$  1.68$
|647>   Q  0.6645  14.5$  3.9$  2.28$
|648>   Q  -1.3290  13.86$  4.42$  2.26$
|649>   Q  0.6645  7.09$  4.48$  8.64$
|650>   Q  0.6645  6.13$  3.91$  9.64$
|651>   Q  -1.3290  6.63$  3.86$  9$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.990000   10.530000    8.460000
  H     12.090000   10.470000    8.370000
  H     10.830000   11.420000    7.830000
  C     10.360000   10.680000    9.850000
  H      9.480000   11.250000    9.740000
  H     10.200000    9.690000   10.210000
  C     11.270000   11.430000   10.880000
  H     11.050000   12.490000   10.680000
  H     12.320000   11.190000   10.650000
  C     10.890000   11.120000   12.360000
  H     10.920000   10.030000   12.610000
  H      9.830000   11.360000   12.410000
  O     11.710000   11.810000   13.280000
  H     11.540000   11.560000   14.200000
  O     10.430000    9.300000    7.860000
  H      9.540000    9.520000    7.600000
  O     14.670000   11.440000   13.340000
  H     14.060000   11.000000   12.710000
  H     15.340000   10.790000   13.650000
  O      6.990000    9.040000   10.360000
  H      7.640000    8.660000   10.990000
  H      6.180000    8.490000   10.500000
  O     12.390000    7.460000    6.980000
  H     12.760000    7.140000    7.790000
  H     11.780000    8.140000    7.300000
  O     10.890000   10.460000   16.190000
  H     11.540000    9.980000   15.690000
  H     10.030000   10.300000   15.790000
  O      8.250000    9.760000    5.570000
  H      9.050000    9.390000    5.100000
  H      8.000000   10.610000    5.160000
  O     17.210000   12.760000   12.600000
  H     17.290000   13.750000   12.740000
  H     16.290000   12.620000   12.700000
  O      9.830000   11.320000    3.250000
  H      9.920000   11.860000    4.040000
  H      8.860000   11.220000    3.120000
  O      7.810000   12.580000    6.020000
  H      8.510000   13.060000    6.540000
  H      7.480000   11.970000    6.750000
  O     14.020000    5.430000    7.800000
  H     14.150000    5.190000    6.860000
  H     13.860000    4.660000    8.380000
  O     13.810000    9.410000   11.590000
  H     14.470000    9.030000   12.210000
  H     14.340000    9.900000   10.970000
  O      4.940000    7.320000   10.260000
  H      4.810000    7.550000    9.330000
  H      4.270000    7.780000   10.760000
  O      7.670000    7.720000    2.590000
  H      6.870000    8.200000    2.650000
  H      8.260000    8.270000    3.130000
  O     10.280000    8.290000    3.790000
  H     10.690000    7.540000    4.290000
  H     11.020000    8.930000    3.640000
  O      6.970000    8.280000    7.440000
  H      7.180000    8.560000    8.350000
  H      7.450000    8.810000    6.720000
  O     15.240000    8.650000   14.840000
  H     15.850000    8.460000   14.090000
  H     15.720000    9.210000   15.420000
  O      9.860000   14.860000   12.360000
  H      9.310000   14.210000   12.790000
  H     10.610000   14.330000   12.130000
  O     14.000000   13.020000   15.590000
  H     13.090000   12.880000   15.930000
  H     14.100000   12.470000   14.780000
  O      5.960000   11.720000   11.390000
  H      6.680000   11.110000   11.220000
  H      5.980000   11.870000   12.320000
  O      7.150000   11.250000    8.250000
  H      7.190000   12.100000    8.740000
  H      7.240000   10.650000    8.980000
  O      8.100000    9.720000   14.790000
  H      7.940000    9.300000   13.940000
  H      7.290000    9.640000   15.310000
  O     14.820000    8.380000    6.110000
  H     13.970000    8.160000    6.290000
  H     15.270000    7.600000    6.420000
  O     12.720000   13.770000   11.790000
  H     12.510000   13.080000   12.550000
  H     12.860000   14.690000   12.120000
  O      9.810000   13.860000    7.850000
  H     10.750000   13.980000    8.090000
  H      9.510000   14.750000    8.130000
  O     10.760000    7.280000   13.520000
  H     11.290000    7.560000   12.800000
  H     10.590000    6.370000   13.500000
  O     10.920000   13.300000    5.220000
  H     11.810000   12.880000    5.280000
  H     10.680000   13.440000    6.110000
  O     10.600000    5.860000    5.540000
  H     10.870000    4.920000    5.520000
  H     11.340000    6.320000    5.960000
  O      7.260000   11.450000    3.210000
  H      6.620000   10.890000    2.770000
  H      6.690000   12.180000    3.500000
  O     12.700000    8.590000   15.360000
  H     13.640000    8.620000   15.020000
  H     12.110000    8.030000   14.820000
  O      8.100000    7.980000   12.630000
  H      7.680000    7.110000   12.900000
  H      9.010000    7.800000   12.540000
  O     12.360000   11.150000   18.660000
  H     11.560000   11.030000   19.150000
  H     12.160000   11.280000   17.760000
  Q      7.870000   20.490000   12.450000
  Q      7.940000   21.410000   13.680000
  Q      8.260000   20.970000   13.000000
  Q      9.940000   10.470000   21.110000
  Q      9.370000   11.630000   20.250000
  Q      9.960000   11.260000   20.720000
  Q     15.860000   13.660000    1.160000
  Q     15.240000   13.320000   -0.330000
  Q     15.790000   13.610000    0.290000
  Q     13.940000    2.620000   16.670000
  Q     15.240000    3.000000   17.490000
  Q     14.360000    3.050000   17.260000
  Q     11.600000   14.310000   17.660000
  Q     10.840000   14.500000   16.300000
  Q     11.260000   14.060000   16.910000
  Q      8.480000    1.680000    9.630000
  Q      7.410000    2.210000    8.780000
  Q      8.000000    1.650000    8.940000
  Q     17.910000   12.690000   10.520000
  Q     18.240000   12.500000    8.970000
  Q     18.370000   12.460000    9.830000
  Q     17.310000    6.940000   18.700000
  Q     15.810000    6.720000   19.260000
  Q     16.690000    6.670000   19.260000
  Q      8.070000   15.050000    9.240000
  Q      7.620000   16.430000    8.430000
  Q      8.170000   15.810000    8.770000
  Q     10.690000   21.730000   13.040000
  Q     11.960000   20.930000   13.360000
  Q     11.530000   21.600000   13.100000
  Q     10.210000   15.240000   14.180000
  Q     10.250000   16.500000   15.020000
  Q     10.520000   15.750000   14.750000
  Q      6.750000   12.040000   14.570000
  Q      5.200000   12.310000   14.740000
  Q      5.900000   12.020000   14.370000
  Q     12.780000    4.970000   19.740000
  Q     13.480000    3.750000   19.010000
  Q     13.180000    4.210000   19.680000
  Q      2.990000   12.090000    9.400000
  Q      1.960000   11.980000    8.350000
  Q      2.670000   11.750000    8.730000
  Q      4.150000    2.510000    3.910000
  Q      5.570000    2.970000    4.280000
  Q      4.990000    2.410000    4.000000
  Q      3.020000    8.370000    3.650000
  Q      2.240000    7.470000    2.530000
  Q      2.900000    7.870000    2.920000
  Q     12.230000   16.930000    5.470000
  Q     12.100000   18.360000    5.550000
  Q     12.320000   17.650000    5.860000
  Q     17.310000    9.580000   16.980000
  Q     16.920000   10.970000   17.390000
  Q     17.040000   10.350000   16.820000
  Q     15.140000   10.160000    6.610000
  Q     15.060000   10.920000    7.930000
  Q     15.170000   10.830000    7.110000
  Q      5.850000   16.720000    6.880000
  Q      6.540000   18.080000    7.160000
  Q      6.300000   17.300000    7.320000
  Q      5.330000    9.180000    1.320000
  Q      4.610000    8.720000    2.480000
  Q      5.160000    9.210000    2.120000
  Q      9.160000    5.340000   17.270000
  Q      8.460000    4.210000   17.930000
  Q      9.110000    4.550000   17.490000
  Q     13.920000    2.550000    7.650000
  Q     14.820000    1.460000    6.900000
  Q     14.270000    2.160000    6.980000
  Q     13.450000   12.200000   19.710000
  Q     13.410000   13.720000   19.790000
  Q     13.740000   12.980000   19.900000
  Q     18.310000   16.050000    5.470000
  Q     19.680000   16.360000    4.710000
  Q     19.040000   15.890000    5.050000
  Q      8.460000    7.510000   15.310000
  Q      8.060000    6.100000   15.440000
  Q      8.480000    6.780000   15.680000
  Q     14.350000   10.210000    0.710000
  Q     14.030000    8.770000    0.530000
  Q     14.540000    9.420000    0.580000
  Q     16.920000   13.840000   17.010000
  Q     15.490000   13.800000   16.630000
  Q     16.200000   14.180000   16.780000
  Q     11.800000    4.350000   11.990000
  Q     13.160000    4.940000   12.530000
  Q     12.520000    4.840000   11.990000
  Q     21.230000   10.120000    8.600000
  Q     21.100000    9.230000    7.450000
  Q     21.060000    9.400000    8.250000
  Q     11.940000    2.610000    6.220000
  Q     10.510000    2.750000    5.880000
  Q     11.280000    3.050000    6.000000
  Q     11.800000   15.590000    3.350000
  Q     11.710000   14.890000    4.760000
  Q     12.040000   15.410000    4.180000
  Q      8.800000   16.600000    5.850000
  Q      9.870000   17.520000    6.460000
  Q      9.290000   17.290000    5.870000
  Q     12.340000    6.540000   11.110000
  Q     12.970000    7.990000   11.190000
  Q     12.360000    7.390000   11.040000
  Q     13.060000   15.100000   16.260000
  Q     14.030000   16.190000   16.040000
  Q     13.340000   15.850000   16.410000
  Q      8.450000    5.510000   20.820000
  Q      8.200000    6.770000   21.720000
  Q      8.050000    5.990000   21.410000
  Q      2.690000    9.540000   11.350000
  Q      2.720000   10.080000    9.870000
  Q      2.920000    9.580000   10.520000
  Q     14.400000   12.140000    2.490000
  Q     13.270000   12.250000    1.370000
  Q     13.900000   11.910000    1.800000
  Q     18.440000   10.800000   15.030000
  Q     18.110000   11.560000   13.590000
  Q     18.570000   11.180000   14.260000
  Q      8.260000   11.460000   18.000000
  Q      7.750000   10.290000   18.850000
  Q      8.000000   11.100000   18.710000
  Q      3.460000    6.030000   14.190000
  Q      3.160000    5.410000   15.600000
  Q      3.140000    5.470000   14.720000
  Q     18.740000    7.130000    8.910000
  Q     19.490000    8.380000    8.270000
  Q     18.800000    7.890000    8.550000
  Q     16.330000    4.930000    3.590000
  Q     16.110000    4.320000    4.980000
  Q     16.600000    4.570000    4.330000
  Q      9.970000   16.850000   12.270000
  Q      9.750000   18.190000   11.710000
  Q      9.770000   17.700000   12.350000
  Q     10.160000    8.780000   18.260000
  Q      9.230000    7.730000   17.800000
  Q      9.750000    8.090000   18.370000
  Q      8.150000   13.560000   17.310000
  Q      9.570000   13.040000   17.050000
  Q      8.710000   13.020000   16.980000
  Q     16.830000   17.890000    3.740000
  Q     15.610000   18.180000    4.700000
  Q     16.030000   17.740000    4.120000
  Q     15.070000   18.840000   15.740000
  Q     16.040000   19.480000   16.760000
  Q     15.530000   18.870000   16.450000
  Q      8.520000   16.830000   18.010000
  Q      8.380000   18.340000   17.990000
  Q      8.740000   17.610000   18.200000
  Q     10.900000   14.480000    1.230000
  Q     11.120000   15.850000    0.840000
  Q     10.780000   15.290000    1.320000
  Q      7.730000   18.550000   15.330000
  Q      8.220000   18.380000   13.860000
  Q      7.820000   18.180000   14.570000
  Q     13.430000    9.210000    3.750000
  Q     12.960000   10.310000    2.800000
  Q     12.880000    9.730000    3.420000
  Q     13.040000    0.650000   12.010000
  Q     13.200000    1.490000   10.760000
  Q     13.470000    0.970000   11.370000
  Q     19.530000   13.090000   14.490000
  Q     18.790000   14.330000   14.430000
  Q     19.370000   13.830000   14.760000
  Q      4.280000   10.060000   13.500000
  Q      2.830000   10.380000   13.710000
  Q      3.440000    9.870000   13.520000
  Q      9.240000   16.320000    2.250000
  Q      8.960000   17.290000    3.500000
  Q      8.890000   16.980000    2.700000
  Q      2.150000   14.220000    6.220000
  Q      3.320000   15.100000    5.480000
  Q      2.560000   14.940000    5.840000
  Q     12.380000    3.090000    9.250000
  Q     13.440000    3.700000   10.260000
  Q     13.200000    3.300000    9.520000
  Q      7.210000   20.150000    6.550000
  Q      7.380000   20.220000    8.130000
  Q      7.490000   19.900000    7.360000
  Q      4.990000    1.450000    6.130000
  Q      5.500000    2.120000    7.520000
  Q      5.440000    1.530000    6.870000
  Q     17.890000   18.420000    7.540000
  Q     16.640000   17.820000    6.940000
  Q     17.480000   17.910000    7.030000
  Q      4.890000    5.600000   10.810000
  Q      4.010000    4.350000   10.750000
  Q      4.750000    4.760000   10.790000
  Q     11.470000   19.100000   15.170000
  Q     11.380000   18.910000   13.640000
  Q     11.740000   19.160000   14.360000
  Q     15.550000    8.620000    3.030000
  Q     15.700000    8.600000    4.570000
  Q     15.630000    8.970000    3.790000
  Q      7.150000   16.260000    1.950000
  Q      6.240000   15.240000    1.280000
  Q      6.800000   15.500000    1.820000
  Q     11.010000   12.210000    1.980000
  Q     10.820000   12.270000    0.460000
  Q     11.190000   12.430000    1.210000
  Q     16.890000   17.130000   16.900000
  Q     16.920000   15.940000   17.840000
  Q     17.210000   16.660000   17.490000
  Q     16.510000    7.600000   11.790000
  Q     16.750000    9.130000   12.100000
  Q     16.380000    8.350000   12.180000
  Q      1.820000    7.300000   12.470000
  Q      2.790000    8.120000   13.150000
  Q      2.560000    7.430000   12.750000
  Q      6.690000   19.590000   10.890000
  Q      6.740000   18.300000   11.680000
  Q      6.790000   19.120000   11.570000
  Q     10.040000    4.360000    1.400000
  Q     11.530000    4.190000    1.820000
  Q     10.890000    4.490000    1.400000
  Q      3.270000    8.030000    7.290000
  Q      4.740000    8.550000    7.100000
  Q      4.120000    7.990000    7.290000
  Q     16.520000    6.300000   15.180000
  Q     17.310000    6.300000   13.850000
  Q     17.210000    6.330000   14.680000
  Q      3.030000   16.920000   14.220000
  Q      3.280000   15.580000   13.350000
  Q      3.370000   16.120000   14.020000
  Q     14.120000   21.270000   10.220000
  Q     14.660000   19.890000   10.040000
  Q     14.270000   20.570000    9.790000
  Q      7.940000   14.660000   19.130000
  Q      6.760000   15.360000   18.250000
  Q      7.590000   15.030000   18.450000
  Q     11.300000    6.630000   19.720000
  Q     12.600000    7.200000   19.260000
  Q     12.120000    6.830000   19.800000
  Q     13.030000   14.100000    9.090000
  Q     12.480000   15.520000    8.750000
  Q     12.560000   14.700000    8.640000
  Q     14.340000   13.620000   10.620000
  Q     15.580000   14.340000    9.970000
  Q     14.890000   13.830000    9.990000
  Q     16.420000   10.640000    3.860000
  Q     17.350000   11.300000    2.720000
  Q     17.050000   11.150000    3.510000
  Q     17.330000   15.900000   11.170000
  Q     17.030000   16.000000    9.780000
  Q     16.780000   15.900000   10.550000
  Q     18.610000    9.220000   10.410000
  Q     18.330000   10.650000   10.530000
  Q     18.210000    9.850000   10.730000
  Q     10.310000    1.390000   10.840000
  Q      9.050000    0.620000   11.440000
  Q      9.520000    1.290000   11.190000
  Q      3.680000   12.010000   11.420000
  Q      2.200000   12.550000   11.560000
  Q      3.010000   12.550000   11.270000
  Q      6.890000    5.070000    0.710000
  Q      5.810000    4.890000    1.760000
  Q      6.330000    4.620000    1.160000
  Q     13.620000    3.840000    5.260000
  Q     14.000000    4.850000    4.130000
  Q     14.050000    4.510000    4.920000
  Q      0.150000    5.970000    5.590000
  Q      1.590000    5.870000    6.290000
  Q      0.990000    6.130000    5.730000
  Q     10.030000    8.360000   21.840000
  Q      9.420000    8.450000   20.380000
  Q      9.520000    8.640000   21.220000
  Q      4.960000   17.340000    9.110000
  Q      4.050000   16.680000   10.270000
  Q      4.280000   17.250000    9.620000
  Q      5.180000   17.190000    4.880000
  Q      5.460000   15.650000    4.850000
  Q      5.090000   16.370000    5.130000
  Q      9.140000    5.850000    7.170000
  Q      7.780000    6.590000    7.450000
  Q      8.430000    6.010000    7.600000
  Q      6.560000   16.010000   12.160000
  Q      8.050000   16.310000   11.660000
  Q      7.170000   16.240000   11.620000
  Q     12.670000    7.050000    0.850000
  Q     13.170000    6.380000   -0.220000
  Q     13.210000    6.590000    0.550000
  Q     12.950000   11.260000    4.570000
  Q     13.820000   11.630000    5.820000
  Q     13.360000   11.750000    5.130000
  Q      9.170000    5.600000    4.360000
  Q      8.050000    6.170000    3.520000
  Q      8.470000    5.560000    3.880000
  Q     20.280000   12.620000    4.890000
  Q     19.880000   14.020000    5.500000
  Q     20.060000   13.200000    5.500000
  Q      4.090000    5.810000    6.770000
  Q      3.260000    4.500000    6.740000
  Q      3.860000    5.050000    6.500000
  Q     11.100000   17.480000   20.490000
  Q      9.710000   17.190000   19.890000
  Q     10.340000   17.160000   20.490000
  Q      3.600000   10.030000   17.520000
  Q      3.760000   10.990000   18.680000
  Q      3.880000   10.720000   17.900000
  Q     18.800000    7.960000   17.090000
  Q     17.640000    7.180000   16.580000
  Q     18.020000    7.740000   17.050000
  Q     17.940000   16.140000   13.280000
  Q     19.290000   15.530000   12.700000
  Q     18.410000   15.560000   12.830000
  Q     10.600000    4.100000   20.510000
  Q     10.120000    4.630000   19.150000
  Q     10.210000    4.660000   20.000000
  Q     19.360000   14.240000   17.900000
  Q     18.410000   14.500000   19.170000
  Q     18.690000   14.150000   18.410000
  Q      8.300000    0.400000   15.970000
  Q      8.420000    2.020000   15.590000
  Q      8.070000    1.180000   15.670000
  Q     12.330000   16.310000   13.640000
  Q     13.800000   16.600000   13.490000
  Q     13.000000   16.510000   13.200000
  Q     14.250000    8.170000   18.210000
  Q     13.200000    7.960000   17.120000
  Q     13.700000    7.720000   17.750000
  Q     18.790000    5.700000   12.010000
  Q     17.520000    4.930000   11.960000
  Q     18.000000    5.600000   11.880000
  Q     14.690000   16.580000    6.960000
  Q     14.270000   17.950000    7.070000
  Q     14.750000   17.330000    7.280000
  Q     18.760000   14.870000    3.490000
  Q     17.460000   14.600000    2.660000
  Q     18.300000   14.570000    2.840000
  Q     10.580000   20.350000    9.560000
  Q     12.010000   20.580000    9.260000
  Q     11.230000   20.830000    9.460000
  Q     16.870000   19.770000   11.370000
  Q     16.470000   18.390000   11.010000
  Q     16.850000   19.130000   10.870000
  Q      5.220000    4.110000   12.560000
  Q      4.810000    4.280000   14.030000
  Q      5.230000    3.930000   13.380000
  Q      6.370000    7.680000   17.690000
  Q      5.760000    9.010000   17.620000
  Q      6.340000    8.470000   17.430000
  Q     14.920000   17.620000   18.020000
  Q     15.460000   16.880000   19.160000
  Q     14.840000   17.250000   18.760000
  Q     17.670000   16.120000    7.880000
  Q     17.700000   14.580000    7.730000
  Q     17.750000   15.330000    8.170000
  Q     15.380000   12.050000    9.800000
  Q     16.200000   10.870000    9.640000
  Q     15.500000   11.240000    9.860000
  Q      0.800000    8.060000    9.010000
  Q      2.010000    7.830000    9.890000
  Q      1.320000    7.590000    9.450000
  Q     14.960000    2.100000   12.250000
  Q     16.250000    2.530000   12.040000
  Q     15.530000    2.660000   12.330000
  Q      8.390000    3.750000    2.700000
  Q      9.610000    2.850000    2.570000
  Q      8.830000    3.170000    2.350000
  Q      4.330000   15.210000   18.350000
  Q      4.840000   15.950000   17.070000
  Q      4.820000   15.340000   17.690000
  Q     18.380000    9.970000    4.890000
  Q     18.180000    8.910000    5.900000
  Q     18.660000    9.430000    5.450000
  Q      9.800000    3.720000   15.860000
  Q      9.720000    3.550000   14.330000
  Q      9.730000    3.290000   15.130000
  Q      3.550000    9.890000    5.700000
  Q      2.100000    9.810000    5.460000
  Q      2.890000    9.810000    5.200000
  Q     11.090000    0.910000    8.840000
  Q     10.070000    2.070000    8.360000
  Q     10.800000    1.720000    8.640000
  Q     15.260000    4.560000   13.220000
  Q     15.200000    5.540000   14.340000
  Q     15.130000    5.330000   13.570000
  Q     12.200000   17.590000   16.660000
  Q     10.760000   17.790000   17.180000
  Q     11.560000   18.030000   16.950000
  Q     13.970000   10.030000   19.240000
  Q     15.600000   10.050000   19.040000
  Q     14.800000    9.740000   19.130000
  Q     21.030000    9.300000   12.490000
  Q     20.340000   10.520000   13.250000
  Q     20.980000   10.090000   12.870000
  Q     11.080000    6.460000    1.110000
  Q     10.650000    7.620000    2.040000
  Q     10.940000    7.280000    1.310000
  Q      9.650000    4.750000   11.630000
  Q      9.640000    3.180000   12.010000
  Q      9.770000    4.050000   12.130000
  Q      8.770000   13.790000   21.260000
  Q      9.570000   15.030000   21.230000
  Q      9.240000   14.390000   20.890000
  Q     13.930000   18.860000   14.140000
  Q     14.970000   19.880000   13.750000
  Q     14.700000   19.110000   13.990000
  Q     20.260000   11.920000    9.560000
  Q     21.430000   12.740000    8.960000
  Q     21.070000   12.020000    9.240000
  Q      6.710000   13.590000    4.870000
  Q      6.480000   14.270000    3.450000
  Q      6.270000   13.920000    4.210000
  Q      5.240000    5.350000   18.090000
  Q      6.630000    5.160000   18.840000
  Q      5.960000    5.600000   18.500000
  Q     12.790000   19.000000   20.790000
  Q     13.610000   17.940000   19.940000
  Q     13.070000   18.210000   20.590000
  Q      8.410000    1.870000    6.960000
  Q      8.180000    2.650000    5.710000
  Q      8.600000    2.120000    6.170000
  Q     17.480000    7.100000    7.210000
  Q     17.470000    6.180000    6.140000
  Q     17.220000    6.840000    6.470000
  Q      3.830000    6.150000    3.080000
  Q      3.610000    4.670000    3.030000
  Q      4.040000    5.360000    2.910000
  Q     17.890000    5.330000    9.770000
  Q     18.950000    4.790000    8.660000
  Q     18.240000    5.190000    8.960000
  Q      2.670000   14.790000   11.030000
  Q      2.230000   16.280000   11.250000
  Q      2.780000   15.620000   11.270000
  Q     10.160000   18.170000    9.370000
  Q      8.730000   18.140000    9.710000
  Q      9.490000   18.450000    9.760000
  Q      4.030000   11.180000    7.560000
  Q      5.440000   10.900000    7.400000
  Q      4.670000   10.810000    7.200000
  Q      3.640000   11.950000    4.870000
  Q      4.540000   13.050000    4.330000
  Q      3.800000   12.690000    4.560000
  Q     16.070000   16.800000   14.410000
  Q     15.930000   15.300000   15.020000
  Q     15.670000   16.060000   14.630000
  Q      4.290000   13.940000   16.230000
  Q      3.770000   12.470000   16.580000
  Q      4.000000   13.160000   16.070000
  Q      7.220000    9.140000   21.820000
  Q      6.570000    7.710000   21.440000
  Q      6.630000    8.560000   21.580000
  Q      9.180000    6.000000    9.630000
  Q     10.260000    6.550000   10.350000
  Q      9.600000    6.130000   10.340000
  Q     17.310000   18.750000   14.390000
  Q     18.300000   17.960000   15.000000
  Q     17.750000   18.060000   14.430000
  Q      7.280000    4.680000    4.730000
  Q      5.890000    4.430000    5.390000
  Q      6.660000    4.220000    5.140000
  Q      6.870000    4.820000   13.740000
  Q      8.300000    4.880000   13.260000
  Q      7.610000    5.200000   13.630000
  Q      5.840000   14.110000    9.370000
  Q      6.490000   13.110000   10.380000
  Q      6.450000   13.600000    9.640000
  Q     14.990000    6.570000    9.180000
  Q     16.300000    7.110000    9.260000
  Q     15.660000    6.760000    9.590000
  Q      7.840000   13.990000    1.500000
  Q      8.230000   12.470000    1.750000
  Q      8.110000   13.190000    1.300000
  Q     13.170000   15.740000   18.680000
  Q     11.830000   15.740000   19.420000
  Q     12.460000   15.380000   19.030000
  Q     14.530000    6.240000   16.590000
  Q     14.900000    4.710000   16.510000
  Q     14.990000    5.550000   16.350000
  Q     12.770000   17.970000    9.140000
  Q     12.140000   17.540000    7.750000
  Q     12.160000   17.740000    8.590000
  Q      6.810000   16.550000   14.190000
  Q      5.350000   15.930000   14.360000
  Q      6.180000   15.950000   14.150000
  Q      8.400000   13.770000   14.950000
  Q      7.400000   14.180000   13.840000
  Q      8.090000   13.760000   14.170000
  Q     11.470000   18.830000    2.550000
  Q     12.840000   18.340000    2.310000
  Q     12.230000   18.630000    2.780000
  Q     11.490000    2.310000   15.440000
  Q     12.120000    1.420000   14.480000
  Q     12.190000    1.900000   15.140000
  Q     18.360000   12.640000    6.780000
  Q     16.940000   12.120000    7.120000
  Q     17.640000   12.570000    7.210000
  Q     15.370000   16.070000    4.820000
  Q     13.910000   15.600000    4.890000
  Q     14.770000   15.560000    5.060000
  Q     13.360000   20.570000   18.070000
  Q     12.010000   19.690000   17.900000
  Q     12.510000   20.380000   18.030000
  Q     17.220000   12.520000   18.680000
  Q     15.630000   12.460000   19.100000
  Q     16.430000   12.190000   18.870000
  Q     13.640000   17.630000   11.420000
  Q     14.820000   17.160000   10.670000
  Q     14.220000   17.710000   10.850000
  Q      0.700000   11.360000   13.650000
  Q      1.490000   11.770000   15.040000
  Q      1.350000   11.440000   14.220000
  Q     16.220000    3.090000    6.730000
  Q     17.180000    3.990000    7.630000
  Q     16.960000    3.330000    7.140000
  Q      6.910000   12.580000   21.520000
  Q      6.940000   12.400000   19.960000
  Q      6.660000   12.680000   20.710000
  Q      2.410000   16.470000    7.120000
  Q      2.950000   17.250000    8.420000
  Q      2.480000   17.110000    7.700000
  Q     15.360000   14.150000    3.910000
  Q     16.320000   12.970000    3.520000
  Q     15.800000   13.620000    3.390000
  Q     13.590000    5.010000    1.680000
  Q     14.500000    3.900000    2.280000
  Q     13.860000    4.420000    2.260000
  Q      7.090000    4.480000    8.640000
  Q      6.130000    3.910000    9.640000
  Q      6.630000    3.860000    9.000000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.768090   19.898816   15.987083
   1 H     1.0000    0     1.008   22.846789   19.785433   15.817008
   2 H     1.0000    0     1.008   20.465734   21.580672   14.796556
   3 C     6.0000    0    12.011   19.577563   20.182275   18.613802
   4 H     1.0000    0     1.008   17.914604   21.259419   18.405933
   5 H     1.0000    0     1.008   19.275207   18.311446   19.294104
   6 C     6.0000    0    12.011   21.297214   21.599570   20.560220
   7 H     1.0000    0     1.008   20.881474   23.602679   20.182275
   8 H     1.0000    0     1.008   23.281426   21.146035   20.125583
   9 C     6.0000    0    12.011   20.579118   21.013755   23.357015
  10 H     1.0000    0     1.008   20.635809   18.953953   23.829447
  11 H     1.0000    0     1.008   18.576008   21.467289   23.451501
  12 O     8.0000    0    15.999   22.128693   22.317666   25.095563
  13 H     1.0000    0     1.008   21.807440   21.845234   26.834111
  14 O     8.0000    0    15.999   19.709844   17.574453   14.853247
  15 H     1.0000    0     1.008   18.027987   17.990193   14.361919
  16 O     8.0000    0    15.999   27.722282   21.618467   25.208947
  17 H     1.0000    0     1.008   26.569549   20.786987   24.018419
  18 H     1.0000    0     1.008   28.988399   20.390145   25.794762
  19 O     8.0000    0    15.999   13.209186   17.083124   19.577563
  20 H     1.0000    0     1.008   14.437508   16.365028   20.768090
  21 H     1.0000    0     1.008   11.678508   16.043775   19.842124
  22 O     8.0000    0    15.999   23.413707   14.097357   13.190288
  23 H     1.0000    0     1.008   24.112905   13.492645   14.720967
  24 H     1.0000    0     1.008   22.260974   15.382371   13.795001
  25 O     8.0000    0    15.999   20.579118   19.766535   30.594666
  26 H     1.0000    0     1.008   21.807440   18.859467   29.649803
  27 H     1.0000    0     1.008   18.953953   19.464179   29.838776
  28 O     8.0000    0    15.999   15.590241   18.443727   10.525775
  29 H     1.0000    0     1.008   17.102022   17.744528    9.637603
  30 H     1.0000    0     1.008   15.117809   20.049994    9.750987
  31 O     8.0000    0    15.999   32.522187   24.112905   23.810549
  32 H     1.0000    0     1.008   32.673365   25.983734   24.075111
  33 H     1.0000    0     1.008   30.783639   23.848344   23.999522
  34 O     8.0000    0    15.999   18.576008   21.391700    6.141610
  35 H     1.0000    0     1.008   18.746083   22.412152    7.634494
  36 H     1.0000    0     1.008   16.742974   21.202727    5.895946
  37 O     8.0000    0    15.999   14.758761   23.772755   11.376151
  38 H     1.0000    0     1.008   16.081569   24.679823   12.358809
  39 H     1.0000    0     1.008   14.135151   22.620022   12.755651
  40 O     8.0000    0    15.999   26.493960   10.261213   14.739864
  41 H     1.0000    0     1.008   26.739625    9.807679   12.963521
  42 H     1.0000    0     1.008   26.191604    8.806124   15.835905
  43 O     8.0000    0    15.999   26.097118   17.782323   21.901926
  44 H     1.0000    0     1.008   27.344337   17.064227   23.073556
  45 H     1.0000    0     1.008   27.098673   18.708289   20.730296
  46 O     8.0000    0    15.999    9.335247   13.832795   19.388590
  47 H     1.0000    0     1.008    9.089583   14.267432   17.631145
  48 H     1.0000    0     1.008    8.069131   14.702069   20.333453
  49 O     8.0000    0    15.999   14.494199   14.588686    4.894391
  50 H     1.0000    0     1.008   12.982419   15.495754    5.007774
  51 H     1.0000    0     1.008   15.609138   15.628035    5.914843
  52 O     8.0000    0    15.999   19.426385   15.665830    7.162062
  53 H     1.0000    0     1.008   20.201172   14.248535    8.106925
  54 H     1.0000    0     1.008   20.824782   16.875254    6.878603
  55 O     8.0000    0    15.999   13.171391   15.646932   14.059562
  56 H     1.0000    0     1.008   13.568234   16.176056   15.779213
  57 H     1.0000    0     1.008   14.078460   16.648487   12.698960
  58 O     8.0000    0    15.999   28.799426   16.346131   28.043536
  59 H     1.0000    0     1.008   29.952159   15.987083   26.626241
  60 H     1.0000    0     1.008   29.706495   17.404378   29.139577
  61 O     8.0000    0    15.999   18.632700   28.081330   23.357015
  62 H     1.0000    0     1.008   17.593350   26.853008   24.169597
  63 H     1.0000    0     1.008   20.049994   27.079775   22.922378
  64 O     8.0000    0    15.999   26.456166   24.604234   29.460830
  65 H     1.0000    0     1.008   24.736515   24.339673   30.103337
  66 H     1.0000    0     1.008   26.645138   23.564885   27.930152
  67 O     8.0000    0    15.999   11.262768   22.147590   21.523981
  68 H     1.0000    0     1.008   12.623371   20.994857   21.202727
  69 H     1.0000    0     1.008   11.300562   22.431049   23.281426
  70 O     8.0000    0    15.999   13.511542   21.259419   15.590241
  71 H     1.0000    0     1.008   13.587131   22.865686   16.516206
  72 H     1.0000    0     1.008   13.681617   20.125583   16.969741
  73 O     8.0000    0    15.999   15.306782   18.368138   27.949050
  74 H     1.0000    0     1.008   15.004426   17.574453   26.342782
  75 H     1.0000    0     1.008   13.776104   18.216960   28.931707
  76 O     8.0000    0    15.999   28.005741   15.835905   11.546227
  77 H     1.0000    0     1.008   26.399474   15.420165   11.886377
  78 H     1.0000    0     1.008   28.856118   14.361919   12.132042
  79 O     8.0000    0    15.999   24.037316   26.021529   22.279871
  80 H     1.0000    0     1.008   23.640474   24.717618   23.716063
  81 H     1.0000    0     1.008   24.301878   27.760077   22.903481
  82 O     8.0000    0    15.999   18.538213   26.191604   14.834350
  83 H     1.0000    0     1.008   20.314556   26.418371   15.287884
  84 H     1.0000    0     1.008   17.971296   27.873460   15.363473
  85 O     8.0000    0    15.999   20.333453   13.757206   25.549097
  86 H     1.0000    0     1.008   21.335008   14.286330   24.188495
  87 H     1.0000    0     1.008   20.012200   12.037555   25.511303
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  91 O     8.0000    0    15.999   20.031097   11.073795   10.469083
  92 H     1.0000    0     1.008   20.541323    9.297453   10.431288
  93 H     1.0000    0     1.008   21.429494   11.943069   11.262768
  94 O     8.0000    0    15.999   13.719412   21.637364    6.066021
  95 H     1.0000    0     1.008   12.509987   20.579118    5.234541
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  97 O     8.0000    0    15.999   23.999522   16.232747   29.026193
  98 H     1.0000    0     1.008   25.775864   16.289439   28.383687
  99 H     1.0000    0     1.008   22.884583   15.174501   28.005741
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 500 Q     0.6645    0     0.000   28.289200   37.567756   25.983734
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 505 Q     0.6645    0     0.000   12.680062   25.681378    9.202966
 506 Q     0.6645    0     0.000   12.245425   26.966392    6.519555
 507 Q    -1.3290    0     0.000   11.848583   26.304988    7.955747
 508 Q     0.6645    0     0.000    9.902165   10.110035   34.185146
 509 Q     0.6645    0     0.000   12.528884    9.750987   35.602440
 510 Q    -1.3290    0     0.000   11.262768   10.582466   34.959933
 511 Q     0.6645    0     0.000   24.169597   35.904797   39.287406
 512 Q     0.6645    0     0.000   25.719173   33.901687   37.681139
 513 Q    -1.3290    0     0.000   24.698721   34.411913   38.909461
 514 Q     0.6645    0     0.000   15.892597    3.533788   13.152494
 515 Q     0.6645    0     0.000   15.457960    5.007774   10.790336
 516 Q    -1.3290    0     0.000   16.251645    4.006219   11.659610
 517 Q     0.6645    0     0.000   33.032413   13.417056   13.624925
 518 Q     0.6645    0     0.000   33.013516   11.678508   11.602918
 519 Q    -1.3290    0     0.000   32.541084   12.925727   12.226528
 520 Q     0.6645    0     0.000    7.237651   11.621816    5.820356
 521 Q     0.6645    0     0.000    6.821911    8.825021    5.725870
 522 Q    -1.3290    0     0.000    7.634494   10.128932    5.499103
 523 Q     0.6645    0     0.000   33.807201   10.072240   18.462624
 524 Q     0.6645    0     0.000   35.810310    9.051788   16.365028
 525 Q    -1.3290    0     0.000   34.468605    9.807679   16.931946
 526 Q     0.6645    0     0.000    5.045569   27.949050   20.843679
 527 Q     0.6645    0     0.000    4.214089   30.764741   21.259419
 528 Q    -1.3290    0     0.000    5.253439   29.517522   21.297214
 529 Q     0.6645    0     0.000   19.199618   34.336324   17.706734
 530 Q     0.6645    0     0.000   16.497309   34.279632   18.349241
 531 Q    -1.3290    0     0.000   17.933501   34.865447   18.443727
 532 Q     0.6645    0     0.000    7.615596   21.127138   14.286330
 533 Q     0.6645    0     0.000   10.280110   20.598015   13.983973
 534 Q    -1.3290    0     0.000    8.825021   20.427940   13.606028
 535 Q     0.6645    0     0.000    6.878603   22.582227    9.202966
 536 Q     0.6645    0     0.000    8.579357   24.660926    8.182514
 537 Q    -1.3290    0     0.000    7.180959   23.980625    8.617151
 538 Q     0.6645    0     0.000   30.367899   31.747399   27.230954
 539 Q     0.6645    0     0.000   30.103337   28.912810   28.383687
 540 Q    -1.3290    0     0.000   29.612009   30.349002   27.646693
 541 Q     0.6645    0     0.000    8.106925   26.342782   30.670255
 542 Q     0.6645    0     0.000    7.124268   23.564885   31.331659
 543 Q    -1.3290    0     0.000    7.558905   24.868796   30.367899
 544 Q     0.6645    0     0.000   13.643823   17.272097   41.233824
 545 Q     0.6645    0     0.000   12.415501   14.569788   40.515728
 546 Q    -1.3290    0     0.000   12.528884   16.176056   40.780290
 547 Q     0.6645    0     0.000   17.347686   11.338357   18.198063
 548 Q     0.6645    0     0.000   19.388590   12.377706   19.558665
 549 Q    -1.3290    0     0.000   18.141371   11.584021   19.539768
 550 Q     0.6645    0     0.000   32.711159   35.432365   27.193159
 551 Q     0.6645    0     0.000   34.581988   33.939481   28.345892
 552 Q    -1.3290    0     0.000   33.542639   34.128454   27.268748
 553 Q     0.6645    0     0.000   13.757206    8.843918    8.938405
 554 Q     0.6645    0     0.000   11.130487    8.371487   10.185624
 555 Q    -1.3290    0     0.000   12.585576    7.974644    9.713192
 556 Q     0.6645    0     0.000   12.982419    9.108480   25.964837
 557 Q     0.6645    0     0.000   15.684727    9.221864   25.057769
 558 Q    -1.3290    0     0.000   14.380816    9.826576   25.756967
 559 Q     0.6645    0     0.000   11.036001   26.664036   17.706734
 560 Q     0.6645    0     0.000   12.264323   24.774310   19.615357
 561 Q    -1.3290    0     0.000   12.188734   25.700275   18.216960
 562 Q     0.6645    0     0.000   28.326995   12.415501   17.347686
 563 Q     0.6645    0     0.000   30.802536   13.435953   17.498864
 564 Q    -1.3290    0     0.000   29.593111   12.774549   18.122474
 565 Q     0.6645    0     0.000   14.815453   26.437269    2.834589
 566 Q     0.6645    0     0.000   15.552446   23.564885    3.307021
 567 Q    -1.3290    0     0.000   15.325679   24.925488    2.456644
 568 Q     0.6645    0     0.000   24.887693   29.744289   35.300084
 569 Q     0.6645    0     0.000   22.355460   29.744289   36.698482
 570 Q    -1.3290    0     0.000   23.545988   29.063988   35.961488
 571 Q     0.6645    0     0.000   27.457721   11.791891   31.350557
 572 Q     0.6645    0     0.000   28.156919    8.900610   31.199378
 573 Q    -1.3290    0     0.000   28.326995   10.487980   30.897022
 574 Q     0.6645    0     0.000   24.131803   33.958379   17.272097
 575 Q     0.6645    0     0.000   22.941275   33.145796   14.645378
 576 Q    -1.3290    0     0.000   22.979070   33.523742   16.232747
 577 Q     0.6645    0     0.000   12.869035   31.274968   26.815214
 578 Q     0.6645    0     0.000   10.110035   30.103337   27.136467
 579 Q    -1.3290    0     0.000   11.678508   30.141132   26.739625
 580 Q     0.6645    0     0.000   15.873700   26.021529   28.251406
 581 Q     0.6645    0     0.000   13.983973   26.796317   26.153810
 582 Q    -1.3290    0     0.000   15.287884   26.002632   26.777419
 583 Q     0.6645    0     0.000   21.675159   35.583543    4.818802
 584 Q     0.6645    0     0.000   24.264084   34.657577    4.365267
 585 Q    -1.3290    0     0.000   23.111351   35.205598    5.253439
 586 Q     0.6645    0     0.000   21.712953    4.365267   29.177372
 587 Q     0.6645    0     0.000   22.903481    2.683411   27.363234
 588 Q    -1.3290    0     0.000   23.035762    3.590480   28.610454
 589 Q     0.6645    0     0.000   34.695372   23.886138   12.812343
 590 Q     0.6645    0     0.000   32.011961   22.903481   13.454850
 591 Q    -1.3290    0     0.000   33.334769   23.753858   13.624925
 592 Q     0.6645    0     0.000   29.045091   30.367899    9.108480
 593 Q     0.6645    0     0.000   26.286091   29.479728    9.240761
 594 Q    -1.3290    0     0.000   27.911255   29.404139    9.562014
 595 Q     0.6645    0     0.000   25.246741   38.871667   34.147351
 596 Q     0.6645    0     0.000   22.695611   37.208708   33.826098
 597 Q    -1.3290    0     0.000   23.640474   38.512619   34.071762
 598 Q     0.6645    0     0.000   32.541084   23.659371   35.300084
 599 Q     0.6645    0     0.000   29.536419   23.545988   36.093769
 600 Q    -1.3290    0     0.000   31.048200   23.035762   35.659132
 601 Q     0.6645    0     0.000   25.775864   33.315872   21.580672
 602 Q     0.6645    0     0.000   28.005741   32.427700   20.163378
 603 Q    -1.3290    0     0.000   26.871906   33.467050   20.503529
 604 Q     0.6645    0     0.000    1.322808   21.467289   25.794762
 605 Q     0.6645    0     0.000    2.815692   22.242077   28.421481
 606 Q    -1.3290    0     0.000    2.551130   21.618467   26.871906
 607 Q     0.6645    0     0.000   30.651358    5.839254   12.717857
 608 Q     0.6645    0     0.000   32.465495    7.540007   14.418610
 609 Q    -1.3290    0     0.000   32.049755    6.292788   13.492645
 610 Q     0.6645    0     0.000   13.058008   23.772755   40.666906
 611 Q     0.6645    0     0.000   13.114699   23.432604   37.718934
 612 Q    -1.3290    0     0.000   12.585576   23.961727   39.136228
 613 Q     0.6645    0     0.000    4.554240   31.123789   13.454850
 614 Q     0.6645    0     0.000    5.574692   32.597776   15.911494
 615 Q    -1.3290    0     0.000    4.686521   32.333214   14.550891
 616 Q     0.6645    0     0.000   29.026193   26.739625    7.388829
 617 Q     0.6645    0     0.000   30.840331   24.509748    6.651836
 618 Q    -1.3290    0     0.000   29.857673   25.738070    6.406172
 619 Q     0.6645    0     0.000   25.681378    9.467528    3.174740
 620 Q     0.6645    0     0.000   27.401029    7.369932    4.308576
 621 Q    -1.3290    0     0.000   26.191604    8.352590    4.270781
 622 Q     0.6645    0     0.000   13.398158    8.465973   16.327234
 623 Q     0.6645    0     0.000   11.584021    7.388829   18.216960
 624 Q    -1.3290    0     0.000   12.528884    7.294343   17.007535

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.105305387664     0.00000000     0.00000000
 H      1   2   0     1.102088925632    98.15045291     0.00000000
 C      1   2   3     1.533460139684   119.20798905   238.71373020
 H      4   1   2     1.054229576515   107.53245550   147.83687268
 H      4   1   2     1.065504575307   106.08515123   270.59340273
 C      4   1   2     1.565726668356   113.85207018    29.30104547
 H      7   4   1     1.100908715562   103.03571602    84.87458482
 H      7   4   1     1.101362792181   108.19997656   326.99023321
 C      7   4   1     1.559134375222   112.80268275   201.50829980
 H     10   7   4     1.118704608018   113.53573760    57.11480225
 H     10   7   4     1.087979779224   103.72259448   305.67733005
 O     10   7   4     1.412409289123   112.31366710   180.48059095
 H     13  10   7     0.968400743494   113.00302527   185.56394034
 O      1   2   3     1.478681845429   107.37976697   116.88227981
 H     15   1   2     0.952942810456   105.80549836   204.06928599
 O     13  10   7     2.983638718076   121.90317022   300.50805377
 H     17  13  10     0.981121806913    54.96266342     1.36370410
 H     17  13  10     0.983615778645   139.82258341   283.28654696
 O      6   4   1     3.278582010565   110.28486309   248.63987671
 H     20   6   4     0.981733161302    57.17018267   212.46539918
 H     20   6   4     0.989039938526   156.71792734   174.49972821
 O     15   1   2     2.828709953318   113.88485545     3.31577707
 H     23  15   1     0.946255779375   102.97973054    69.97781159
 H     23  15   1     0.967935948294     4.80186635   356.22104293
 O     14  13  10     2.364867861002   165.41099315    20.71180130
 H     26  14  13     0.950210502994    66.68165151    62.58597810
 H     26  14  13     0.961873172513    88.46333272   312.22669443
 O     16  15   1     2.417147078686   138.63356125   113.72871403
 H     29  16  15     0.998899394334    86.04105892     7.72959475
 H     29  16  15     0.976268405716   125.15675057   256.88488001
 O     19  17  13     2.912095465468    82.91898737   181.15331556
 H     32  19  17     1.003045362882   131.95761532    50.28905009
 H     32  19  17     0.935948716544    39.56335714     0.26495257
 O     31  29  16     2.738813611767   110.33330360    94.09492591
 H     35  31  29     0.961145150329    68.59300313   253.57649454
 H     35  31  29     0.983768265396    53.62860402   124.30712344
 O     31  29  16     2.157915661003   130.54309880   336.87169582
 H     38  31  29     0.995389371050   125.90961379    54.10453327
 H     38  31  29     1.006926015157    76.39270816   323.67611619
 O     24  23  15     2.124099809331   120.54558297   167.41803430
 H     41  24  23     0.978825827203   105.76264782     5.32461339
 H     41  24  23     0.977189848494   122.68526767   233.01542815
 O     18  17  13     1.960867155113   144.06455225   207.18755303
 H     44  18  17     0.982038695775    82.38436580    21.17795717
 H     44  18  17     0.951525091629    83.31502440   276.36296884
 O     22  20   6     1.721656179381   161.44779902   287.25931577
 H     47  22  20     0.966798841538    93.97207393   314.88943945
 H     47  22  20     0.954201236637    96.03086029   207.15267039
 O     30  29  16     3.315629653625   102.08845434   147.45891420
 H     50  30  29     0.934879671402    92.80702589    20.30393242
 H     50  30  29     0.970669871790    16.35824754   141.69322699
 O     30  29  16     2.106893447709   162.45763768   138.32867924
 H     53  30  29     0.990252493054   108.85625584   256.53968671
 H     53  30  29     0.989797959182   101.13401781   146.43898245
 O     29  16  15     2.706603037019    67.53330275   132.64586561
 H     56  29  16     0.974987179403   112.70308987    32.02068489
 H     56  29  16     1.014741346354     1.76429807   242.03543234
 O     19  17  13     2.450652974209   134.61199927   358.10282298
 H     59  19  17     0.985241087247    76.90842875   132.48822894
 H     59  19  17     0.938296328459    76.00217166   242.51840464
 O      8   7   4     3.139331138953   134.86315630   118.94945101
 H     62   8   7     0.953886785735    86.86824163   325.63907240
 H     62   8   7     0.946731218456    31.46804186    81.99583593
 O     17  13  10     2.829805647037    73.25336626   187.75977323
 H     65  17  13     0.981478476585   114.53931128    27.09400231
 H     65  17  13     0.984174781225     7.91375680     0.25997744
 O     20   6   4     3.050278675793    99.89655568   320.31886111
 H     68  20   6     0.958853482029    29.26404655   345.99162056
 H     68  20   6     0.942231394085   117.77460262   275.74674267
 O     40  38  31     1.696260593187   164.15362969   141.73515525
 H     71  40  38     0.981936861514    93.77975705    28.52146703
 H     71  40  38     0.949210198007   158.42510621   261.51662401
 O     28  26  14     2.249733317529   174.12704547    94.68246280
 H     74  28  26     0.961509230325   130.41483025   315.79383392
 H     74  28  26     0.965867485735   120.09832743   117.47481812
 O     23  15   1     2.740109486864   119.66011512   329.79401330
 H     77  23  15     0.896270048590     9.16876385   301.04356700
 H     77  23  15     0.952365476065    92.33235976   148.30257159
 O     64  62   8     2.209366425019   159.36628273   152.04992419
 H     80  64  62     1.047759514392    82.17666353   117.47341581
 H     80  64  62     0.987370244640    81.24605340     2.05225924
 O     39  38  31     2.011491983578   170.57685089   275.56935997
 H     83  39  38     0.977547952788   146.11682867   119.32970262
 H     83  39  38     0.980051019080   110.45078058   259.78256837
 O     11  10   7     2.901068768575   172.84978953   204.96072670
 H     86  11  10     0.936856445780    56.24939123   179.12743440
 H     86  11  10     0.925958962374   159.21834190   117.11645724
 O     36  35  31     2.113291271926   152.38547117   171.52928540
 H     89  36  35     0.985951317257    99.83770526   304.12039355
 H     89  36  35     0.932362590412   120.89803721   191.44231403
 O     54  53  30     2.095948472649   152.92710763    51.99701594
 H     92  54  53     0.978212655817   138.26137470   123.52093608
 H     92  54  53     0.967264183147    81.07854251   225.72114811
 O     37  35  31     1.618950277186   162.30270072    66.56714017
 H     95  37  35     0.957496736287   123.50091392   181.50903159
 H     95  37  35     0.970515327030   134.74182409    16.10068244
 O     27  26  14     1.840271719068   155.10790412   177.81625208
 H     98  27  26     1.000049998750   129.10911196   224.10351422
 H     98  27  26     0.976370831191    98.71343387    94.13132495
 O     21  20   6     1.834011995599   152.05724064   152.04062321
 H    101  21  20     1.003095209838   117.20987975    65.51430216
 H    101  21  20     0.931987124375   103.30625536   181.01117959
 O     26  14  13     2.955993910684   117.25015094   155.12574428
 H    104  26  14     0.945780101292    89.00598612   145.82748403
 H    104  26  14     0.931074647920    28.12361649     7.48640529
 Q     62   8   7     5.972026456740   147.78754469   187.36490421
 Q    107  62   8     1.537595525488   124.12184102   208.46891112
 Q    107  62   8     0.827647267862   113.56183152   235.51870225
 Q    105 104  26     2.603766502588   160.65813761   149.64498477
 Q    110 105 104     1.552449677123    69.55770578   146.33906818
 Q    111 110 105     0.840178552452    26.26215765   304.41192459
 Q     90  89  36     5.829691243968   121.81017914    85.56357412
 Q    113  90  89     1.649272566922   110.47101493   308.06376176
 Q    113  90  89     0.874242529279   129.79326839   313.06254638
 Q     88  86  11     5.944232498818   120.33161462   148.84192814
 Q    116  88  86     1.583287718641   125.98119007   353.90969500
 Q    116  88  86     0.842258867570   109.42193642    17.49733917
 Q     66  65  17     2.694048997327   131.26412486   193.82142020
 Q    119  66  65     1.569490363143    77.03416626   112.43068529
 Q    119  66  65     0.860581198958    60.30839588   131.48232552
 Q     93  92  54     5.753416376380   114.32313024   194.27265469
 Q    122  93  92     1.465708020037    71.66023890    61.89162558
 Q    123 122  93     0.829035584279    28.87052600    83.37015670
 Q     32  19  17     2.195745886937   121.64859595   269.70485836
 Q    125  32  19     1.596088969951   171.74567376    16.99184286
 Q    125  32  19     0.860581198958   159.79183861   277.98910611
 Q     61  59  19     4.294112248184   110.24761343   188.15987818
 Q    128  61  59     1.616168308067    89.59711040   291.20974934
 Q    128  61  59     0.878009111570   112.84718329   289.23873706
 Q     85  83  39     1.842742521352   123.99647397    71.74308149
 Q    131  85  83     1.662227421263    93.04855161   216.22821400
 Q    132 131  85     0.895823643358    22.21825033   326.42325369
 Q    109 107  62     2.546389600984   129.28742250    65.91660897
 Q    134 109 107     1.534698667491   129.59780857   287.30704045
 Q    135 134 109     0.837496268648    24.95580899   171.83598535
 Q     62   8   7     1.891903803051   126.60641858    39.50821836
 Q    137  62   8     1.514859729480   134.86033277   150.25305335
 Q    137  62   8     0.825287828579   149.09623678   116.20978451
 Q     70  68  20     2.384177006852   161.74607429    52.08982527
 Q    140  70  68     1.582498025275    78.30011510   186.10319637
 Q    141 140  70     0.843208159353    23.22956879    22.48421434
 Q    118 116  88     3.511865601073   123.32886867    59.10853755
 Q    143 118 116     1.584708175028    19.10337544    94.97875224
 Q    143 118 116     0.860929730001    42.19436033   104.36742007
 Q     68  20   6     3.594148021437   100.51660540   139.08631479
 Q    146  68  20     1.474957626510   164.47925753   339.21420911
 Q    146  68  20     0.816639455329   137.32404683   345.32085701
 Q    123 122  93     5.868091682992   154.86837724    74.75476439
 Q    149 123 122     1.537823136775    45.78386731   284.09091966
 Q    149 123 122     0.850705589496    50.03156999   318.33083898
 Q     51  50  30     3.981381669722   149.94327090   252.73850995
 Q    152  51  50     1.634870025415   105.41355162   287.89820179
 Q    153 152  51     0.864696478540    21.90552963   355.31325562
 Q     89  36  35     3.867234153759   146.71899670    59.64497379
 Q    155  89  36     1.438123777705   155.00276945    66.66755452
 Q    156 155  89     0.805357063668    28.37000381   115.79620481
 Q     61  59  19     2.258007971642   152.26126221   213.23623235
 Q    158  61  59     1.500766470841    99.06306736   192.17550887
 Q    158  61  59     0.831504660239    77.88652039   175.01702170
 Q     77  23  15     1.876379492533   112.65253300    15.60486215
 Q    161  77  23     1.525254077195   133.97547711    50.61348193
 Q    162 161  77     0.832225930863    24.00159828   184.76533962
 Q    132 131  85     2.370548459745   128.48605067   103.04528000
 Q    164 132 131     1.550516043129    69.93728474   175.72591880
 Q    165 164 132     0.831624915452    23.60020879   334.49651114
 Q     51  50  30     2.258517212686   140.21755505   137.79413837
 Q    167  51  50     1.440694277076    74.22112465   148.38296321
 Q    167  51  50     0.818413098624    65.28585780   177.26138489
 Q     88  86  11     4.161574221373   106.66385679   217.51047356
 Q    170  88  86     1.484082207966   138.88593742   165.26863549
 Q    170  88  86     0.821583836258   120.09793926   193.30999573
 Q     43  41  24     2.233517405350   123.09354329   132.90860645
 Q    173  43  41     1.600187489015   144.27186794    55.54429255
 Q    173  43  41     0.850588031893   134.55966543    21.15285449
 Q    104  26  14     1.842036916025   154.63913789    18.13356280
 Q    176 104  26     1.522629304854   125.69293116    40.79358801
 Q    177 176 104     0.817679643870    24.90990619   196.01862624
 Q    126 125 127     4.985719607038   126.86097687   236.42743101
 Q    179 126 125     1.597059798505   118.96797718   117.74325505
 Q    179 126 125     0.857263086806   102.88504625   133.84677802
 Q     74  28  26     2.298717033478    90.74232320    31.68989755
 Q    182  74  28     1.471393896956   153.98812096   168.26268415
 Q    182  74  28     0.818657437516   164.44094212    89.05038491
 Q    114 113  90     3.397911123028    90.60935816   304.04453897
 Q    185 114 113     1.486068639061   154.98852204   205.84156735
 Q    185 114 113     0.822860863087   140.34341280   247.35907659
 Q    159 158  61     2.895047495293   151.92363431   278.31638719
 Q    188 159 158     1.480168909280    90.39577725   108.55952704
 Q    189 188 159     0.819145896651    26.24306924   178.63441360
 Q     88  86  11     2.797248648226   129.93626261    66.42163707
 Q    191  88  86     1.577751564727    85.30031807    51.03453036
 Q    192 191  88     0.843326745692    23.41384002   265.97134550
 Q    126 125 127     3.839453086053   109.17098889    14.22069329
 Q    194 126 125     1.459965753023   112.60934575   142.61759457
 Q    194 126 125     0.818413098624   115.13737037   113.25370350
 Q    173  43  41     2.443133234189    98.41440279   292.26122631
 Q    197 173  43     1.476516169908   157.22211610   297.23101599
 Q    197 173  43     0.823164625090   145.02000353   350.32136374
 Q    155  89  36     2.544582480487    52.74190401   335.64405792
 Q    200 155  89     1.576768847993    59.89456273   352.03411419
 Q    201 200 155     0.845990543682    24.73982241   319.17649292
 Q    132 131  85     2.842129483328   112.30980976    17.37132932
 Q    203 132 131     1.537335357038    87.96964485   262.01092879
 Q    203 132 131     0.846522297403   105.52333676   242.84076088
 Q    193 192 191     1.922706425849   105.02680718   149.65772822
 Q    206 193 192     1.582971888569   138.54791321   355.44243110
 Q    206 193 192     0.853111950450   156.39171552   326.08144701
 Q    119  66  65     2.171566255033    53.64843646    33.01231338
 Q    209 119  66     1.475601572241   143.78496649   210.25925288
 Q    209 119  66     0.814493707772   116.57596095   198.74753659
 Q    171 170  88     3.168943041457    95.43440266   178.44933538
 Q    212 171 170     1.568470592647   148.57824147    45.75399674
 Q    213 212 171     0.852642949892    23.72739433   110.92516838
 Q     49  47  22     2.437642303538   158.43607430    64.85993422
 Q    215  49  47     1.575722056709    90.44452241    18.98214853
 Q    216 215  49     0.844097150807    22.81506977   359.39702303
 Q    113  90  89     2.492167731113    30.03081969   238.87904111
 Q    218 113  90     1.594804063200    89.89908951    91.34879013
 Q    219 218 113     0.835104783845    22.44925596   102.02031645
 Q    160 158  61     2.316592324946    97.60420600   272.87923953
 Q    221 160 158     1.661354868774   129.68424857   138.39754274
 Q    221 160 158     0.868446889568   149.37913815   144.95114963
 Q    111 110 105     2.514657034269   127.38851913    76.62051670
 Q    224 111 110     1.533460139684    72.68778436    40.78282042
 Q    224 111 110     0.837436564762    53.66624254    60.30107243
 Q     49  47  22     3.934907876939   112.76189272   251.67401504
 Q    227  49  47     1.569235482648   176.65865208   121.83578494
 Q    227  49  47     0.834805366538   158.53752746   284.00122156
 Q    196 194 126     3.312234895052   131.54475130   308.47595042
 Q    230 196 194     1.592042712995    18.52801497    92.92874020
 Q    230 196 194     0.843089556334    41.17278829    75.18250955
 Q     42  41  24     3.938641897914   152.49859803   107.90187845
 Q    233  42  41     1.533818763740    36.33913536    73.58483964
 Q    234 233  42     0.851528038294    26.99366329   216.89505873
 Q     62   8   7     1.995068921115   135.07070110   156.24183126
 Q    236  62   8     1.468877122158   156.76348386    66.94904780
 Q    237 236  62     0.806287789812    30.60087647   138.44765796
 Q     26  14  13     2.764091170711   170.22443791    24.30459503
 Q    239  26  27     1.476143624449   111.42913222   282.23872694
 Q    239  26  27     0.810123447383   138.85251144   289.74503485
 Q    224 111 110     2.213187746216   103.69469182   191.59644119
 Q    242 224 111     1.534405422305    71.65548850    80.04244506
 Q    242 224 111     0.845044377533    58.83351036   105.53228829
 Q    179 126 125     2.927268351211   148.79812638   286.61683370
 Q    245 179 126     1.579271984175    98.43840121    32.46811622
 Q    246 245 179     0.840476055578    25.62383059   275.57623678
 Q    210 209 119     2.862533842595   159.76638212   302.04092478
 Q    248 210 209     1.546253536778   122.81677909   112.50654437
 Q    248 210 209     0.846522297403    98.18284214   111.37901139
 Q    242 224 111     3.364491046206   148.41656845   350.64802260
 Q    251 242 224     1.516608057476   162.70468121   205.90399950
 Q    251 242 224     0.832406150866   170.85176700    64.21549660
 Q    200 155  89     2.556657974779   168.22819053    94.34303404
 Q    254 200 202     1.441318840507    75.99314685   183.75169020
 Q    255 254 200     0.812157620170    28.45113883   303.65175220
 Q    252 251 242     2.746306610705    96.35880648   331.22117918
 Q    257 252 251     1.558813651467   146.16565727   293.10617196
 Q    258 257 252     0.839106667832    22.81210068   100.87580828
 Q     55  53  30     2.428703357761   144.05207003   125.51671436
 Q    260  55  53     1.527547053285    75.49520583   159.57212327
 Q    260  55  53     0.825711814134    52.66603779   170.77774895
 Q    191  88  86     3.902307009962   145.02346310   142.21489203
 Q    263 191  88     1.514496616041    60.22827675   180.19696503
 Q    263 191  88     0.834805366538    78.24635282   200.18310861
 Q    223 221 160     2.150023255688   111.14344859    95.96149164
 Q    266 223 221     1.445268141211   121.94674651   259.46343982
 Q    266 223 221     0.803803458564   139.89823953   289.51510023
 Q    142 141 140     2.687545348455    83.82654617   147.95397171
 Q    269 142 141     1.499666629621   112.44960483    12.68301984
 Q    270 269 142     0.817496177361    27.48483563   190.64650301
 Q    256 255 254     2.073017124869   103.50586221   197.06853026
 Q    272 256 255     1.606798058251   141.11464108   276.14254355
 Q    273 272 256     0.860813568666    22.14744899   141.61968049
 Q    147 146  68     3.096869386978   113.13139174   263.92021832
 Q    275 147 146     1.640396293583   137.90662319    34.43086787
 Q    276 275 147     0.856037382361    22.60097914   216.84628486
 Q    173  43  41     2.285432125441    61.95730569   216.24118903
 Q    278 173  43     1.586127359325    94.95338076   305.68260133
 Q    279 278 173     0.874757109145    26.11800447   356.76484867
 Q    165 164 132     2.259623862505   152.46403433   148.78313981
 Q    281 165 164     1.590660240278    78.68842587   165.79279351
 Q    282 281 165     0.841070746133    24.19864258    53.06583565
 Q    151 149 123     2.336343296693    98.32290569    25.46773577
 Q    284 151 149     1.625146147274   127.61600533   250.35167240
 Q    284 151 149     0.869770084563   137.54978644   223.64643905
 Q    179 126 125     3.174618087267    94.12705982     6.67228482
 Q    287 179 126     1.510794492974    63.51404122   268.94113887
 Q    287 179 126     0.829638475482    37.40421032   265.82899273
 Q     47  22  20     1.806488306079   128.64809822    90.72728971
 Q    290  47  22     1.529869275461   141.43719763   181.54392033
 Q    291 290  47     0.846935652810    25.84505211   149.02125263
 Q    135 134 109     2.620133584381   110.69294498   326.53051815
 Q    293 135 134     1.544376897004    54.01675831    91.28328289
 Q    294 293 135     0.842911620515    24.82311917    47.33809498
 Q    260  55  53     2.315361742795   149.89534372    63.05092477
 Q    296 260  55     1.547417202955    77.44211416   227.95635085
 Q    296 260  55     0.840535543567    72.53446982   202.18077716
 Q    274 273 272     2.026943511793   122.79282860   118.03318840
 Q    299 274 273     1.522300890100   156.06618069   233.27971913
 Q    300 299 274     0.820243866176    24.45907062    48.96404405
 Q     35  31  29     1.948691868921   167.82185840   206.76024971
 Q    302  35  36     1.533003587732   126.08726134   211.24650829
 Q    302  35  36     0.820792300159   150.06577944   213.16875490
 Q    250 248 210     2.253818981196   117.90451791    48.20254318
 Q    305 250 248     1.516772890053   137.84833159   254.77236089
 Q    305 250 248     0.819390017025   145.31089710   215.19722398
 Q     45  44  18     2.526440183341   131.05132994   223.96490335
 Q    308  45  44     1.579430277030    62.72691475   103.11878928
 Q    308  45  44     0.855277732669    45.98242872   123.93746488
 Q    215  49  47     2.651207272169    72.83777715   155.24190296
 Q    311 215  49     1.440728982148    59.83940334    85.87167183
 Q    311 215  49     0.801810451416    73.00320572    58.09855145
 Q    107  62   8     2.153137245974    77.15248243    53.73602771
 Q    314 107  62     1.513505863880    87.70670265    33.15822393
 Q    315 314 107     0.828854631404    24.42553913    20.55717932
 Q     93  92  54     4.239917452027    95.32204863   323.73503552
 Q    317  93  92     1.557369577204    64.21910539   116.76756237
 Q    318 317  93     0.822192191644    22.73133881   235.03106481
 Q     48  47  22     2.600692215546   151.41175194   222.91859956
 Q    320  48  47     1.570795976567    66.53597378   162.61873228
 Q    320  48  47     0.850940655980    53.11783086   184.62696446
 Q     60  59  19     2.510497958573    90.03706297   167.63289622
 Q    323  60  59     1.546932448428    76.29054989   177.84637899
 Q    324 323  60     0.836540495135    23.92295154   112.59858583
 Q    315 314 107     4.703201037591   120.39242774   102.32061644
 Q    326 315 314     1.617096162880    80.24917792   127.39210726
 Q    327 326 315     0.865216735853    23.40680245    89.64848594
 Q    135 134 109     3.826329834188   104.46072630   121.79942727
 Q    329 135 134     1.492782636555   102.76854392   222.08138390
 Q    330 329 135     0.822800097229    25.99513676   126.43284922
 Q    242 224 111     2.136937060374   103.16674827   328.59006326
 Q    332 242 224     1.629969324865    80.35126858   227.38268700
 Q    332 242 224     0.849588135510    65.35364041   208.43542371
 Q    143 118 116     2.224050359142   134.51544954   305.06662939
 Q    335 143 118     1.492146105447    73.03009523   286.71836091
 Q    336 335 143     0.811726554943    26.56962965   299.97465785
 Q     84  83  39     2.492548896210   169.73681256   236.57776206
 Q    338  84  83     1.560288434874    68.52783652   241.36712775
 Q    339 338  84     0.831203946093    25.45676496   329.05393112
 Q     80  64  62     2.003946107060   151.74724424   270.06859091
 Q    341  80  64     1.574325252291   147.51743066    80.20957816
 Q    342 341  80     0.858254041645    23.84902262   225.39589308
 Q    298 296 260     1.848756338732   116.81077839   250.46510202
 Q    344 298 296     1.612482558045   126.11556290   340.53212099
 Q    345 344 298     0.858254041645    22.49730169   208.29667951
 Q    342 341  80     2.633647660565   127.31111836    48.23455208
 Q    347 342 341     1.425517449911    57.14080857   206.52278347
 Q    348 347 342     0.815720540381    30.17053852    41.69419828
 Q    232 230 196     2.294471616734    99.81620356   274.36716712
 Q    350 232 230     1.462087548678   130.49067264   195.45332780
 Q    350 232 230     0.811972905952   144.09753005   231.71761375
 Q    122  93  92     2.212939221940    96.94271390   251.08584921
 Q    353 122  93     1.593894601283    67.38211057   181.87023190
 Q    354 353 122     0.855745289207    22.72309221   297.18205417
 Q    146  68  20     2.136094567195    37.40455377   122.66340054
 Q    356 146  68     1.581644713581    76.62388567   166.91038886
 Q    357 356 146     0.860348766489    24.38240529   304.13086469
 Q    317  93  92     3.301923681735   111.18682292   302.52692993
 Q    359 317  93     1.517003625572   120.59862030   330.93506178
 Q    360 359 317     0.838629834909    26.04617574   278.20288338
 Q     42  41  24     2.159490680693   146.32659945   256.10681497
 Q    362  42  41     1.562497999999    94.13155198   156.81754058
 Q    363 362  42     0.861510301738    25.28932739    26.35305047
 Q    153 152  51     3.997711845544    86.07829793   136.70037802
 Q    365 153 152     1.604244370412    83.57558687   314.95891807
 Q    366 365 153     0.860929730001    21.84134655    18.44373799
 Q    110 105 104     2.234524557932   115.08402972   298.91191064
 Q    368 110 105     1.584865924929    68.27961237   291.56816319
 Q    368 110 105     0.850235261560    55.01551880   270.26800390
 Q    166 165 164     2.236358647445   108.06760420   242.15390912
 Q    371 166 165     1.615332783051   154.82777933   184.21247264
 Q    371 166 165     0.854751425854   162.24667221   120.64814535
 Q    164 132 131     2.160972003521   149.68433564   243.17892283
 Q    374 164 132     1.565535052306    75.42397792    87.17218348
 Q    375 374 164     0.856562899033    24.44215291    57.54472245
 Q     92  54  53     2.188287001287   118.46011792   323.34758669
 Q    377  92  54     1.573403953217   134.99974906    23.35939817
 Q    377  92  54     0.845340168216   159.78489898    31.33624860
 Q    315 314 107     2.346678503758   159.38562709   195.38295003
 Q    380 315 314     1.600031249695    71.43888330    90.99215773
 Q    380 315 314     0.846522297403    63.19920197    67.80448323
 Q    186 185 114     2.215942237514   150.08856637   231.97820376
 Q    383 186 185     1.357865972768    92.47620073   156.48740891
 Q    383 186 185     0.770194780559    88.68390304   186.96507537
 Q    262 260  55     1.915280658285   103.81367408   112.89274423
 Q    386 262 260     1.567258753365   133.45365974     2.87466432
 Q    387 386 262     0.837914076741    21.91879081   151.41327313
 Q     92  54  53     1.872137815440    76.59784776    43.16285015
 Q    389  92  54     1.511588568361   149.75120862   325.04339275
 Q    390 389  92     0.823468275042    25.81770886   190.99318968
 Q    181 179 126     3.500871320114   119.89019323    29.00524467
 Q    392 181 179     1.578638654031    20.64817347   289.94227846
 Q    393 392 181     0.839523674473    22.99438373   157.06666799
 Q    322 320  48     2.241361193561    91.85384087    92.13706001
 Q    395 322 320     1.551096386431   146.41767301   340.69635501
 Q    395 322 320     0.838689453850   163.68396328    20.85919937
 Q    253 251 252     3.290987693687   108.14007518   169.68929203
 Q    398 253 251     1.541492782987    24.48813003   303.97304197
 Q    398 253 251     0.824621125124    49.79045396   304.03690377
 Q    270 269 142     3.902755436868    85.80246248   291.75253628
 Q    401 270 269     1.514199458460   135.38683350   105.95159679
 Q    402 401 270     0.834086326467    24.98306881   315.14010474
 Q    158  61  59     2.203769497928   112.96212289    18.12817741
 Q    404 158  61     1.487985214980    80.85979760   332.95527045
 Q    404 158  61     0.811418511004    63.05811377   314.82328769
 Q    347 342 341     2.209479576733   133.07217639    21.35799896
 Q    407 347 342     1.590911688310    81.05248834   112.55952728
 Q    407 347 342     0.871665073294    65.39103699    91.14801809
 Q    143 118 116     2.470263143878   115.12605074    32.94571321
 Q    410 143 118     1.536522046702    83.01017384   285.77108818
 Q    410 143 118     0.851938964950    89.19138499   260.55375041
 Q    188 159 158     2.627869859791    96.11032614   282.55184090
 Q    413 188 159     1.607171428317    75.13206421   264.98761716
 Q    413 188 159     0.846817571854    56.84942963   278.71968788
 Q    171 170  88     4.287575072229   119.40024300    15.80533578
 Q    416 171 170     1.668292540294    40.40778347   332.47036511
 Q    416 171 170     0.866775634175    50.83683421   306.72467931
 Q    139 137  62     2.195859740512    96.78173659   318.82711901
 Q    419 139 137     1.505822034638   154.70746820   223.02815081
 Q    419 139 137     0.826135582093   178.11865427    13.97771156
 Q    336 335 143     2.183094134480   167.55050383   124.91423824
 Q    422 336 337     1.527972512842    76.27034711   171.34308438
 Q    423 422 336     0.839344982710    25.10931036   307.81383182
 Q    324 323  60     2.436390773255   163.64371892   178.65752479
 Q    425 324 323     1.486034992859    68.52279646    77.61526572
 Q    425 324 323     0.806845710158    63.73203780   104.48392132
 Q    288 287 179     2.310952184707   155.20428303   108.89599194
 Q    428 288 287     1.437149957381    74.67802061   100.35398901
 Q    429 428 288     0.811726554943    28.22126000   314.51088730
 Q    181 179 126     1.884781154405   112.33420948    96.93511283
 Q    431 181 179     1.565822467587   130.94901291    18.07558476
 Q    431 181 179     0.850940655980   154.59979291    23.60498091
 Q    237 236  62     3.158638947395   147.56341623   283.17437102
 Q    434 237 236     1.479121360809   119.89660667   318.13631039
 Q    434 237 236     0.814186710773   134.14984096   288.60649952
 Q    330 329 135     2.582130902956   106.88556669   270.48258500
 Q    437 330 329     1.481215716903    71.75876030   166.53413981
 Q    437 330 329     0.812403840464    72.45418659   195.03451105
 Q    292 291 290     1.943270439234    95.30259338   114.73507237
 Q    440 292 291     1.535545505675   140.38505375   288.90229362
 Q    440 292 291     0.839583229942   164.61884439   301.08470571
 Q    240 239  26     2.862551309584   130.83309467   269.44539657
 Q    443 240 239     1.464889074299   113.70454077    24.29309829
 Q    444 443 240     0.814923309275    27.51963047    37.85912896
 Q    250 248 210     2.097498510131   116.65661002   334.68487587
 Q    446 250 248     1.462463674763   141.04432785   150.20708590
 Q    447 446 250     0.825408989532    28.12441614   157.79360000
 Q    289 287 179     1.990653159141   104.07011001    68.87182819
 Q    449 289 287     1.547578754054   148.78871805   205.47025405
 Q    449 289 287     0.845340168216   174.77996678   212.13939236
 Q    343 342 341     1.855963361707   110.80978749   248.82441823
 Q    452 343 342     1.445821565754   160.70078914     1.23120689
 Q    452 343 342     0.821035931004   167.76470312   128.47159716
 Q    216 215  49     2.916573331840    91.55111339    81.66259655
 Q    455 216 215     1.513737097385    53.67252258   314.73657323
 Q    455 216 215     0.827586853448    79.80078580   313.50069331
 Q    265 263 191     2.066736557958   104.74414372    75.61006528
 Q    458 265 263     1.375899705647   141.42749281   149.73016369
 Q    459 458 265     0.787019694798    30.41899293   146.04416694
 Q    391 390 389     2.162151706056   111.26354803   212.71402838
 Q    461 391 390     1.521610988394   120.80410848   141.22262258
 Q    461 391 390     0.807774721070   144.82451922   127.10154479
 Q    333 332 242     2.436678066549   132.32709984   107.08477481
 Q    464 333 332     1.564001278772    67.17568716   190.42223276
 Q    464 333 332     0.832225930863    50.99919460   210.94462864
 Q    346 345 344     2.250710998773   116.70858827   108.41769769
 Q    467 346 345     1.477734752924   135.65658035   219.70450052
 Q    467 346 345     0.826801064344   163.29972772   222.67822633
 Q    172 170  88     1.954968030429    99.40978869     0.36700734
 Q    470 172 170     1.541492782987   148.87718520   305.55897850
 Q    471 470 172     0.841249071322    24.43802488   235.24946688
 Q    321 320  48     2.274137199027    77.28085855   204.56094562
 Q    473 321 320     1.471903529447   125.72121419   358.38215659
 Q    474 473 321     0.831685036537    27.77678614   235.92715723
 Q    353 122  93     2.199727255821    79.90312214   311.90413716
 Q    476 353 122     1.617528979648    83.66837748    35.45724733
 Q    477 476 353     0.856621269874    21.96851572    88.74701367
 Q    460 459 458     2.115419580131   114.84413315   182.16459923
 Q    479 460 459     1.489429420953   155.84977618   263.93255676
 Q    480 479 460     0.801186619958    26.92034039   182.97078148
 Q    211 209 119     2.095161091659   126.84483309   304.84207419
 Q    482 211 209     1.544020725250   130.93590104    28.31642694
 Q    482 211 209     0.829035584279   154.49560742    42.64286385
 Q    104  26  14     2.045213925241   120.04028015   266.44115045
 Q    485 104  26     1.642345883181   137.73846586    92.37756483
 Q    486 485 104     0.862670273048    20.37026828   215.67736488
 Q    350 232 230     3.192052631145   118.68401450    70.85320470
 Q    488 350 232     1.594396437527    90.09681774   170.39245843
 Q    489 488 350     0.859592926914    23.69425753   228.66518713
 Q    383 186 185     1.715750564622   149.04234647    26.82421393
 Q    491 383 186     1.547707982793    95.20924953   321.75433204
 Q    491 383 186     0.855569985448    81.80675843   343.24087877
 Q    191  88  86     2.216325788326    62.46627155   243.72478537
 Q    494 191  88     1.615363736129    78.01733701   236.70100530
 Q    494 191  88     0.868562030024    68.10024406   258.88678169
 Q    332 242 224     2.445955845881   121.68372331    25.87867136
 Q    497 332 242     1.475974254518    82.38026990   120.77200245
 Q    498 497 332     0.796303962065    26.98082476   320.05118669
 Q    248 210 209     1.964688270439    83.33646175   294.71319823
 Q    500 248 210     1.508011936292    79.47487442   205.33181437
 Q    500 248 210     0.823346828499    66.97130848   229.42466573
 Q    127 125  32     1.984086691654   133.71116812   326.08960912
 Q    503 127 125     1.549612854877   128.89487541   255.72589179
 Q    504 503 127     0.852291030107    26.72841786   190.96837723
 Q     38  31  29     1.884834210216   107.30270348   200.65233964
 Q    506  38  31     1.591131672741   149.07942196   295.07798077
 Q    506  38  31     0.859127464350   166.76459210   336.15034767
 Q    443 240 239     2.620267161951   116.13803404   213.16461709
 Q    509 443 240     1.590817399955    78.54261967    24.36092407
 Q    509 443 240     0.865447860937    57.08974413    35.30044378
 Q    398 253 251     2.292705825002   126.40279508   149.81459567
 Q    512 398 253     1.586978260721    82.41289155   262.61290212
 Q    512 398 253     0.861684396981    66.50519298   242.19441560
 Q    124 123 122     2.033937068840    83.25315778   222.48168912
 Q    515 124 123     1.491241093854   147.29725904    11.37906692
 Q    516 515 124     0.817863069224    27.17530290   161.86291346
 Q    232 230 196     2.040122545339    83.41651804   140.05626731
 Q    518 232 230     1.411169727566   139.03100987   285.84706665
 Q    519 518 232     0.779102047231    29.40550525   216.38389374
 Q    154 153 152     1.961861361055    89.60145613   121.35926013
 Q    521 154 153     1.497097191234   142.59123576   342.38827173
 Q    522 521 154     0.821827232452    25.57567233   145.65123149
 Q    427 425 324     2.130046947839   103.05457204   166.08455978
 Q    524 427 425     1.627052549858   133.17429307    25.47027974
 Q    525 524 427     0.868389313615    22.89548934   196.57657419
 Q    358 357 356     2.278332723726    83.97332955   205.56078381
 Q    527 358 357     1.569108026874   163.88050064    40.35705947
 Q    528 527 358     0.859360227146    25.10953997    98.22012497
 Q    434 237 236     2.228205556047    48.65941318    47.06561287
 Q    530 434 237     1.470170058191   100.57872985    65.53080887
 Q    531 530 434     0.822313808713    26.79828838   330.14033645
 Q    148 146  68     1.882392095181   110.66517492   328.97608925
 Q    533 148 146     1.446409347315   146.27082961    13.98744309
 Q    534 533 148     0.800624756050    27.35888639   155.99032531
 Q    473 321 320     2.222746049372   139.00642354   150.34117707
 Q    536 473 321     1.520394685600   145.80366480    38.36034895
 Q    536 473 321     0.818107572389   171.00860559    37.25848134
 Q    407 347 342     2.282411005932   106.14161437   298.74036869
 Q    539 407 347     1.625330735574    89.39917971   104.30303722
 Q    539 407 347     0.869482604771   104.83773814    86.97386458
 Q    466 464 333     2.091052366633   107.45179103   127.76846991
 Q    542 466 464     1.598061325482   123.05353760   327.25832950
 Q    542 466 464     0.847407812095   146.59830835   328.11153227
 Q    370 368 110     2.428991560298   117.10630028   261.37054262
 Q    545 370 368     1.616106432139    98.08364997   266.27570110
 Q    545 370 368     0.861452262171   116.17456779   256.14793114
 Q    379 377  92     2.164139551877   100.67243630   210.11928749
 Q    548 379 377     1.409716283512   137.96904720    47.16053796
 Q    549 548 379     0.782368199763    30.42885074   176.92617453
 Q    539 407 347     2.310952184707    78.46867894   252.23898804
 Q    551 539 407     1.405809375413    84.25685599   303.96422609
 Q    552 551 539     0.798373346248    30.08085617    46.32828362
 Q    391 390 389     1.706751299985   104.12563867   128.88302893
 Q    554 391 390     1.558909875522   156.23700370   343.27988814
 Q    555 554 391     0.836361166004    24.88064021   175.28435426
 Q    442 440 292     1.900342074470    95.44511304   239.72221788
 Q    557 442 440     1.509602596712   140.88442433   307.39479531
 Q    557 442 440     0.839106667832   161.50145649   344.66925788
 Q    131  85  83     2.423509851434   133.48893074   317.01958035
 Q    560 131  85     1.562881953316    84.26943416    92.28826105
 Q    560 131  85     0.839702328209    65.44156702    73.55251918
 Q     41  24  23     2.035902748168    80.50459254   141.09427757
 Q    563  41  24     1.419189909772   133.71401503   240.08766993
 Q    564 563  41     0.800624756050    28.23956163   219.85323570
 Q    301 300 299     1.861209284310    90.63803180   224.48293450
 Q    566 301 300     1.589024858207   152.39356047   275.19278543
 Q    567 566 301     0.857496355677    23.06065144   143.63118669
 Q    448 447 446     2.252864842817   105.87639843   127.97993364
 Q    569 448 447     1.530751449452   129.17853897   109.62717875
 Q    570 569 448     0.823771813065    26.05904006   204.31397275
 Q    424 423 422     2.055456153753    91.30860296   234.76764120
 Q    572 424 423     1.576134512026   145.32548881   230.66279604
 Q    573 572 424     0.859825563705    23.88931616   211.80770393
 Q    339 338  84     2.497738977556   144.85942981   164.20229561
 Q    575 339 338     1.585528303122    63.31796166   151.38587411
 Q    575 339 338     0.852936105462    63.37025590   176.81551923
 Q    259 258 257     1.954840146917   106.29333855   174.53854625
 Q    578 259 258     1.595274271089   140.91440727   228.45975222
 Q    579 578 259     0.856387762640    22.74852542   183.76507384
 Q    244 242 224     2.186206760579    92.83269358   139.27041519
 Q    581 244 242     1.549257886861   147.95096022   312.63111461
 Q    581 244 242     0.839404550857   155.66004673   258.69088960
 Q    273 272 256     3.094220418781    85.42580461    46.46982618
 Q    584 273 272     1.474652501439   129.65866314   304.82085122
 Q    584 273 272     0.818840643837   123.03135210   273.23788222
 Q    472 471 470     2.038160935746   107.66859531   250.19400508
 Q    587 472 471     1.452790418471   124.64709752   320.68525895
 Q    588 587 472     0.819084855189    31.30654806   159.47052453
 Q    126 125 127     2.197748848254   166.26537902   205.48728686
 Q    590 126 127     1.549967741600    73.14323113   165.24640703
 Q    591 590 126     0.837018518314    22.63770419    36.82256748
 Q    247 246 245     1.927303816216    91.82545143   145.19956770
 Q    593 247 246     1.535382688453   127.40449556    62.57090008
 Q    593 247 246     0.823225364041   153.16146349    53.32837946
 Q    249 248 210     3.175940805494    83.38396148   267.91614184
 Q    596 249 248     1.620432041154   118.25264710    29.43221360
 Q    597 596 249     0.861974477580    20.96541892   203.29817103
 Q    159 158  61     2.038774141488   147.01030371   172.59617467
 Q    599 159 158     1.645630578228    89.51841230   237.30700335
 Q    600 599 159     0.875099994286    20.09785479    37.04972382
 Q    421 419 420     2.198272048678   142.25266876   209.35154341
 Q    602 421 419     1.475059320841   118.83376727   210.70454964
 Q    602 421 419     0.817129120764   145.22194728   203.00894622
 Q    270 269 142     2.345399752707   164.50643270    61.70763597
 Q    605 270 269     1.650545364417    69.36434723   258.98381086
 Q    605 270 269     0.868216562846    48.83735388   263.71730707
 Q    234 233  42     2.141844999060   164.04188402   175.75977117
 Q    608 234 233     1.594239630670    99.67061586    98.31685340
 Q    609 608 234     0.850940655980    23.27515221   252.68093386
 Q    497 332 242     2.234121751382    90.65742203   277.01269213
 Q    611 497 332     1.570636813525    86.01923297    35.02356595
 Q    612 611 497     0.848115558164    22.71069069   249.49269754
 Q    277 276 275     2.000449949386   101.11070106   130.73290819
 Q    614 277 276     1.609347693943   149.58616941   295.64165469
 Q    614 277 276     0.866544863236   170.78335127   318.93601672
 Q    595 593 247     1.912772856353    93.24377124   125.89127386
 Q    617 595 593     1.570382119104   153.09715812    76.83293168
 Q    618 617 595     0.842496290793    23.26080847   211.13299435
 Q    385 383 186     1.979318064385   112.89167425   130.09288473
 Q    620 385 383     1.555699199717   154.42826718   212.55994288
 Q    621 620 385     0.824863625092    24.07648405   153.46591328
 Q    379 377  92     2.284316090212   126.69154106   128.59962395
 Q    623 379 377     1.498832879276   159.09827325   149.76617416
 Q    624 623 379     0.813695274658    26.49535535   184.45981519

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.088724477033     0.00000000     0.00000000
 H      1   2   0     2.082646244671    98.15045291     0.00000000
 C      1   2   3     2.897819701288   119.20798905   238.71373020
 H      4   1   2     1.992205181894   107.53245550   147.83687268
 H      4   1   2     2.013511841770   106.08515123   270.59340273
 C      4   1   2     2.958794603769   113.85207018    29.30104547
 H      7   4   1     2.080415970859   103.03571602    84.87458482
 H      7   4   1     2.081274051312   108.19997656   326.99023321
 C      7   4   1     2.946336975153   112.80268275   201.50829980
 H     10   7   4     2.114045333909   113.53573760    57.11480225
 H     10   7   4     2.055983821977   103.72259448   305.67733005
 O     10   7   4     2.669066745448   112.31366710   180.48059095
 H     13  10   7     1.830012193090   113.00302527   185.56394034
 O      1   2   3     2.794303727061   107.37976697   116.88227981
 H     15   1   2     1.800800933051   105.80549836   204.06928599
 O     13  10   7     5.638260059727   121.90317022   300.50805377
 H     17  13  10     1.854051519083    54.96266342     1.36370410
 H     17  13  10     1.858764442643   139.82258341   283.28654696
 O      6   4   1     6.195622107569   110.28486309   248.63987671
 H     20   6   4     1.855206811449    57.17018267   212.46539918
 H     20   6   4     1.869014619325   156.71792734   174.49972821
 O     15   1   2     5.345487124068   113.88485545     3.31577707
 H     23  15   1     1.788164275658   102.97973054    69.97781159
 H     23  15   1     1.829133857453     4.80186635   356.22104293
 O     14  13  10     4.468952600206   165.41099315    20.71180130
 H     26  14  13     1.795637620234    66.68165151    62.58597810
 H     26  14  13     1.817676871615    88.46333272   312.22669443
 O     16  15   1     4.567746004124   138.63356125   113.72871403
 H     29  16  15     1.887646290630    86.04105892     7.72959475
 H     29  16  15     1.844879920004   125.15675057   256.88488001
 O     19  17  13     5.503062905569    82.91898737   181.15331556
 H     32  19  17     1.895481035748   131.95761532    50.28905009
 H     32  19  17     1.768686749663    39.56335714     0.26495257
 O     31  29  16     5.175607658095   110.33330360    94.09492591
 H     35  31  29     1.816301109067    68.59300313   253.57649454
 H     35  31  29     1.859052600841    53.62860402   124.30712344
 O     31  29  16     4.077869619394   130.54309880   336.87169582
 H     38  31  29     1.881013307901   125.90961379    54.10453327
 H     38  31  29     1.902814405767    76.39270816   323.67611619
 O     24  23  15     4.013966920750   120.54558297   167.41803430
 H     41  24  23     1.849712746223   105.76264782     5.32461339
 H     41  24  23     1.846621194502   122.68526767   233.01542815
 O     18  17  13     3.705501908164   144.06455225   207.18755303
 H     44  18  17     1.855784187928    82.38436580    21.17795717
 H     44  18  17     1.798121832734    83.31502440   276.36296884
 O     22  20   6     3.253458675803   161.44779902   287.25931577
 H     47  22  20     1.826985037100    93.97207393   314.88943945
 H     47  22  20     1.803179013893    96.03086029   207.15267039
 O     30  29  16     6.265632006860   102.08845434   147.45891420
 H     50  30  29     1.766666547119    92.80702589    20.30393242
 H     50  30  29     1.834300224131    16.35824754   141.69322699
 O     30  29  16     3.981451609524   162.45763768   138.32867924
 H     53  30  29     1.871306015305   108.85625584   256.53968671
 H     53  30  29     1.870447070767   101.13401781   146.43898245
 O     29  16  15     5.114738493205    67.53330275   132.64586561
 H     56  29  16     1.842458753156   112.70308987    32.02068489
 H     56  29  16     1.917583241375     1.76429807   242.03543234
 O     19  17  13     4.631062970535   134.61199927   358.10282298
 H     59  19  17     1.861835830784    76.90842875   132.48822894
 H     59  19  17     1.773123093252    76.00217166   242.51840464
 O      8   7   4     5.932476096312   134.86315630   118.94945101
 H     62   8   7     1.802584787806    86.86824163   325.63907240
 H     62   8   7     1.789062725316    31.46804186    81.99583593
 O     17  13  10     5.347557685123    73.25336626   187.75977323
 H     65  17  13     1.854725527084   114.53931128    27.09400231
 H     65  17  13     1.859820804428     7.91375680     0.25997744
 O     20   6   4     5.764191329390    99.89655568   320.31886111
 H     68  20   6     1.811970483592    29.26404655   345.99162056
 H     68  20   6     1.780559289604   117.77460262   275.74674267
 O     40  38  31     3.205467972887   164.15362969   141.73515525
 H     71  40  38     1.855591749064    93.77975705    28.52146703
 H     71  40  38     1.793747317758   158.42510621   261.51662401
 O     28  26  14     4.251379844488   174.12704547    94.68246280
 H     74  28  26     1.816989120551   130.41483025   315.79383392
 H     74  28  26     1.825225029698   120.09832743   117.47481812
 O     23  15   1     5.178056507132   119.66011512   329.79401330
 H     77  23  15     1.693704933872     9.16876385   301.04356700
 H     77  23  15     1.799709929164    92.33235976   148.30257159
 O     64  62   8     4.175097472766   159.36628273   152.04992419
 H     80  64  62     1.979978536412    82.17666353   117.47341581
 H     80  64  62     1.865859355152    81.24605340     2.05225924
 O     39  38  31     3.801168969541   170.57685089   275.56935997
 H     83  39  38     1.847297913545   146.11682867   119.32970262
 H     83  39  38     1.852028023332   110.45078058   259.78256837
 O     11  10   7     5.482225468279   172.84978953   204.96072670
 H     86  11  10     1.770402109324    56.24939123   179.12743440
 H     86  11  10     1.749808850136   159.21834190   117.11645724
 O     36  35  31     3.993541745147   152.38547117   171.52928540
 H     89  36  35     1.863177970994    99.83770526   304.12039355
 H     89  36  35     1.761909953392   120.89803721   191.44231403
 O     54  53  30     3.960768604117   152.92710763    51.99701594
 H     92  54  53     1.848554020229   138.26137470   123.52093608
 H     92  54  53     1.827864405300    81.07854251   225.72114811
 O     37  35  31     3.059372648317   162.30270072    66.56714017
 H     95  37  35     1.809406605706   123.50091392   181.50903159
 H     95  37  35     1.834008176860   134.74182409    16.10068244
 O     27  26  14     3.477609561038   155.10790412   177.81625208
 H     98  27  26     1.889820617866   129.10911196   224.10351422
 H     98  27  26     1.845073476099    98.71343387    94.13132495
 O     21  20   6     3.465780398008   152.05724064   152.04062321
 H    101  21  20     1.895575232842   117.20987975    65.51430216
 H    101  21  20     1.761200425409   103.30625536   181.01117959
 O     26  14  13     5.586018944731   117.25015094   155.12574428
 H    104  26  14     1.787265374354    89.00598612   145.82748403
 H    104  26  14     1.759476094807    28.12361649     7.48640529
 Q     62   8   7    11.285494467770   147.78754469   187.36490421
 Q    107  62   8     2.905634447915   124.12184102   208.46891112
 Q    107  62   8     1.564026671748   113.56183152   235.51870225
 Q    105 104  26     4.920405606570   160.65813761   149.64498477
 Q    110 105 104     2.933704726457    69.55770578   146.33906818
 Q    111 110 105     1.587707367728    26.26215765   304.41192459
 Q     90  89  36    11.016519896419   121.81017914    85.56357412
 Q    113  90  89     3.116673471671   110.47101493   308.06376176
 Q    113  90  89     1.652078954964   129.79326839   313.06254638
 Q     88  86  11    11.232971499120   120.33161462   148.84192814
 Q    116  88  86     2.991980179433   125.98119007   353.90969500
 Q    116  88  86     1.591638593574   109.42193642    17.49733917
 Q     66  65  17     5.091014796314   131.26412486   193.82142020
 Q    119  66  65     2.965906956170    77.03416626   112.43068529
 Q    119  66  65     1.626262782032    60.30839588   131.48232552
 Q     93  92  54    10.872381285776   114.32313024   194.27265469
 Q    122  93  92     2.769786750161    71.66023890    61.89162558
 Q    123 122  93     1.566650209562    28.87052600    83.37015670
 Q     32  19  17     4.149358385995   121.64859595   269.70485836
 Q    125  32  19     3.016171038580   171.74567376    16.99184286
 Q    125  32  19     1.626262782032   159.79183861   277.98910611
 Q     61  59  19     8.114696137384   110.24761343   188.15987818
 Q    128  61  59     3.054115488569    89.59711040   291.20974934
 Q    128  61  59     1.659196763955   112.84718329   289.23873706
 Q     85  83  39     3.482278700687   123.99647397    71.74308149
 Q    131  85  83     3.141154598482    93.04855161   216.22821400
 Q    132 131  85     1.692861350239    22.21825033   326.42325369
 Q    109 107  62     4.811978976125   129.28742250    65.91660897
 Q    134 109 107     2.900160179653   129.59780857   287.30704045
 Q    135 134 109     1.582638585926    24.95580899   171.83598535
 Q     62   8   7     3.575180059491   126.60641858    39.50821836
 Q    137  62   8     2.862670020023   134.86033277   150.25305335
 Q    137  62   8     1.559567977672   149.09623678   116.20978451
 Q     70  68  20     4.505441597742   161.74607429    52.08982527
 Q    140  70  68     2.990487875241    78.30011510   186.10319637
 Q    141 140  70     1.593432495066    23.22956879    22.48421434
 Q    118 116  88     6.636464205167   123.32886867    59.10853755
 Q    143 118 116     2.994664452989    19.10337544    94.97875224
 Q    143 118 116     1.626921410253    42.19436033   104.36742007
 Q     68  20   6     6.791955445291   100.51660540   139.08631479
 Q    146  68  20     2.787265973242   164.47925753   339.21420911
 Q    146  68  20     1.543224920726   137.32404683   345.32085701
 Q    123 122  93    11.089086209596   154.86837724    74.75476439
 Q    149 123 122     2.906064570912    45.78386731   284.09091966
 Q    149 123 122     1.607600584744    50.03156999   318.33083898
 Q     51  50  30     7.523720990389   149.94327090   252.73850995
 Q    152  51  50     3.089456612591   105.41355162   287.89820179
 Q    153 152  51     1.634039533407    21.90552963   355.31325562
 Q     89  36  35     7.308013446351   146.71899670    59.64497379
 Q    155  89  36     2.717660086542   155.00276945    66.66755452
 Q    156 155  89     1.521904290352    28.37000381   115.79620481
 Q     61  59  19     4.267016674615   152.26126221   213.23623235
 Q    158  61  59     2.836037620861    99.06306736   192.17550887
 Q    158  61  59     1.571316086932    77.88652039   175.01702170
 Q     77  23  15     3.545843364194   112.65253300    15.60486215
 Q    161  77  23     2.882312490545   133.97547711    50.61348193
 Q    162 161  77     1.572679090878    24.00159828   184.76533962
 Q    132 131  85     4.479687376107   128.48605067   103.04528000
 Q    164 132 131     2.930050687765    69.93728474   175.72591880
 Q    165 164 132     1.571543336349    23.60020879   334.49651114
 Q     51  50  30     4.267979000724   140.21755505   137.79413837
 Q    167  51  50     2.722517626382    74.22112465   148.38296321
 Q    167  51  50     1.546576620814    65.28585780   177.26138489
 Q     88  86  11     7.864235564382   106.66385679   217.51047356
 Q    170  88  86     2.804508933280   138.88593742   165.26863549
 Q    170  88  86     1.552568446584   120.09793926   193.30999573
 Q     43  41  24     4.220736211457   123.09354329   132.90860645
 Q    173  43  41     3.023916117165   144.27186794    55.54429255
 Q    173  43  41     1.607378433069   134.55966543    21.15285449
 Q    104  26  14     3.480945299861   154.63913789    18.13356280
 Q    176 104  26     2.877352389657   125.69293116    40.79358801
 Q    177 176 104     1.545190592197    24.90990619   196.01862624
 Q    126 125 127     9.421644637823   126.86097687   236.42743101
 Q    179 126 125     3.018005638669   118.96797718   117.74325505
 Q    179 126 125     1.619992458783   102.88504625   133.84677802
 Q     74  28  26     4.343945652653    90.74232320    31.68989755
 Q    182  74  28     2.780531500370   153.98812096   168.26268415
 Q    182  74  28     1.547038354403   164.44094212    89.05038491
 Q    114 113  90     6.421121449928    90.60935816   304.04453897
 Q    185 114 113     2.808262744034   154.98852204   205.84156735
 Q    185 114 113     1.554981677556   140.34341280   247.35907659
 Q    159 158  61     5.470846910798   151.92363431   278.31638719
 Q    188 159 158     2.797113870485    90.39577725   108.55952704
 Q    189 188 159     1.547961408396    26.24306924   178.63441360
 Q     88  86  11     5.286033873628   129.93626261    66.42163707
 Q    191  88  86     2.981518364701    85.30031807    51.03453036
 Q    192 191  88     1.593656590770    23.41384002   265.97134550
 Q    126 125 127     7.255514836678   109.17098889    14.22069329
 Q    194 126 125     2.758935438118   112.60934575   142.61759457
 Q    194 126 125     1.546576620814   115.13737037   113.25370350
 Q    173  43  41     4.616852721299    98.41440279   292.26122631
 Q    197 173  43     2.790211193433   157.22211610   297.23101599
 Q    197 173  43     1.555555704553   145.02000353   350.32136374
 Q    155  89  36     4.808564013294    52.74190401   335.64405792
 Q    200 155  89     2.979661299205    59.89456273   352.03411419
 Q    201 200 155     1.598690439447    24.73982241   319.17649292
 Q    132 131  85     5.370846360632   112.30980976    17.37132932
 Q    203 132 131     2.905142800796    87.96964485   262.01092879
 Q    203 132 131     1.599695308349   105.52333676   242.84076088
 Q    193 192 191     3.633388580785   105.02680718   149.65772822
 Q    206 193 192     2.991383347092   138.54791321   355.44243110
 Q    206 193 192     1.612147947925   156.39171552   326.08144701
 Q    119  66  65     4.103665503678    53.64843646    33.01231338
 Q    209 119  66     2.788482854319   143.78496649   210.25925288
 Q    209 119  66     1.539170045491   116.57596095   198.74753659
 Q    171 170  88     5.988434482350    95.43440266   178.44933538
 Q    212 171 170     2.963979869213   148.57824147    45.75399674
 Q    213 212 171     1.611261665314    23.72739433   110.92516838
 Q     49  47  22     4.606476366149   158.43607430    64.85993422
 Q    215  49  47     2.977683150360    90.44452241    18.98214853
 Q    216 215  49     1.595112445448    22.81506977   359.39702303
 Q    113  90  89     4.709514491599    30.03081969   238.87904111
 Q    218 113  90     3.013742916713    89.89908951    91.34879013
 Q    219 218 113     1.578119334594    22.44925596   102.02031645
 Q    160 158  61     4.377725058092    97.60420600   272.87923953
 Q    221 160 158     3.139505713240   129.68424857   138.39754274
 Q    221 160 158     1.641126783139   149.37913815   144.95114963
 Q    111 110 105     4.752013115508   127.38851913    76.62051670
 Q    224 111 110     2.897819701288    72.68778436    40.78282042
 Q    224 111 110     1.582525761932    53.66624254    60.30107243
 Q     49  47  22     7.435898249625   112.76189272   251.67401504
 Q    227  49  47     2.965425301836   176.65865208   121.83578494
 Q    227  49  47     1.577553517884   158.53752746   284.00122156
 Q    196 194 126     6.259216842866   131.54475130   308.47595042
 Q    230 196 194     3.008524721065    18.52801497    92.92874020
 Q    230 196 194     1.593208367841    41.17278829    75.18250955
 Q     42  41  24     7.442954526644   152.49859803   107.90187845
 Q    233  42  41     2.898497402538    36.33913536    73.58483964
 Q    234 233  42     1.609154787730    26.99366329   216.89505873
 Q     62   8   7     3.770133879206   135.07070110   156.24183126
 Q    236  62   8     2.775775485262   156.76348386    66.94904780
 Q    237 236  62     1.523663107869    30.60087647   138.44765796
 Q     26  14  13     5.223375321833   170.22443791    24.30459503
 Q    239  26  27     2.789507184542   111.42913222   282.23872694
 Q    239  26  27     1.530911450222   138.85251144   289.74503485
 Q    224 111 110     4.182318723298   103.69469182   191.59644119
 Q    242 224 111     2.899606026561    71.65548850    80.04244506
 Q    242 224 111     1.596902444547    58.83351036   105.53228829
 Q    179 126 125     5.531735504283   148.79812638   286.61683370
 Q    245 179 126     2.984391541065    98.43840121    32.46811622
 Q    246 245 179     1.588269567161    25.62383059   275.57623678
 Q    210 209 119     5.409405011585   159.76638212   302.04092478
 Q    248 210 209     2.921995718118   122.81677909   112.50654437
 Q    248 210 209     1.599695308349    98.18284214   111.37901139
 Q    242 224 111     6.357966657359   148.41656845   350.64802260
 Q    251 242 224     2.865973881127   162.70468121   205.90399950
 Q    251 242 224     1.573019657329   170.85176700    64.21549660
 Q    200 155  89     4.831383390438   168.22819053    94.34303404
 Q    254 200 202     2.723697880219    75.99314685   183.75169020
 Q    255 254 200     1.534755479698    28.45113883   303.65175220
 Q    252 251 242     5.189767374009    96.35880648   331.22117918
 Q    257 252 251     2.945730895090   146.16565727   293.10617196
 Q    258 257 252     1.585681799350    22.81210068   100.87580828
 Q     55  53  30     4.589584206703   144.05207003   125.51671436
 Q    260  55  53     2.886645587387    75.49520583   159.57212327
 Q    260  55  53     1.560369194256    52.66603779   170.77774895
 Q    191  88  86     7.374291539310   145.02346310   142.21489203
 Q    263 191  88     2.861983835068    60.22827675   180.19696503
 Q    263 191  88     1.577553517884    78.24635282   200.18310861
 Q    223 221 160     4.062955134812   111.14344859    95.96149164
 Q    266 223 221     2.731160976971   121.94674651   259.46343982
 Q    266 223 221     1.518968402185   139.89823953   289.51510023
 Q    142 141 140     5.078724681073    83.82654617   147.95397171
 Q    269 142 141     2.833959222165   112.44960483    12.68301984
 Q    270 269 142     1.544843890740    27.48483563   190.64650301
 Q    256 255 254     3.917434636931   103.50586221   197.06853026
 Q    272 256 255     3.036408282611   141.11464108   276.14254355
 Q    273 272 256     1.626701897143    22.14744899   141.61968049
 Q    147 146  68     5.852235013913   113.13139174   263.92021832
 Q    275 147 146     3.099899745971   137.90662319    34.43086787
 Q    276 275 147     1.617676213062    22.60097914   216.84628486
 Q    173  43  41     4.318840814750    61.95730569   216.24118903
 Q    278 173  43     2.997346322644    94.95338076   305.68260133
 Q    279 278 173     1.653051369985    26.11800447   356.76484867
 Q    165 164 132     4.270070265807   152.46403433   148.78313981
 Q    281 165 164     3.005912226242    78.68842587   165.79279351
 Q    282 281 165     1.589393369443    24.19864258    53.06583565
 Q    151 149 123     4.415048985572    98.32290569    25.46773577
 Q    284 151 149     3.071081145945   127.61600533   250.35167240
 Q    284 151 149     1.643627259301   137.54978644   223.64643905
 Q    179 126 125     5.999158764727    94.12705982     6.67228482
 Q    287 179 126     2.854987836357    63.51404122   268.94113887
 Q    287 179 126     1.567789508825    37.40421032   265.82899273
 Q     47  22  20     3.413768162621   128.64809822    90.72728971
 Q    290  47  22     2.891033951322   141.43719763   181.54392033
 Q    291 290  47     1.600476436864    25.84505211   149.02125263
 Q    135 134 109     4.951334908769   110.69294498   326.53051815
 Q    293 135 134     2.918449382893    54.01675831    91.28328289
 Q    294 293 135     1.592872117874    24.82311917    47.33809498
 Q    260  55  53     4.375399594842   149.89534372    63.05092477
 Q    296 260  55     2.924194728503    77.44211416   227.95635085
 Q    296 260  55     1.588381983169    72.53446982   202.18077716
 Q    274 273 272     3.830368126217   122.79282860   118.03318840
 Q    299 274 273     2.876731775714   156.06618069   233.27971913
 Q    300 299 274     1.550036270102    24.45907062    48.96404405
 Q     35  31  29     3.682493951660   167.82185840   206.76024971
 Q    302  35  36     2.896956943133   126.08726134   211.24650829
 Q    302  35  36     1.551072660131   150.06577944   213.16875490
 Q    250 248 210     4.259100629894   117.90451791    48.20254318
 Q    305 250 248     2.866285369557   137.84833159   254.77236089
 Q    305 250 248     1.548422729046   145.31089710   215.19722398
 Q     45  44  18     4.774280040248   131.05132994   223.96490335
 Q    308  45  44     2.984690671211    62.72691475   103.11878928
 Q    308  45  44     1.616240683186    45.98242872   123.93746488
 Q    215  49  47     5.010055668659    72.83777715   155.24190296
 Q    311 215  49     2.722583209462    59.83940334    85.87167183
 Q    311 215  49     1.515202164492    73.00320572    58.09855145
 Q    107  62   8     4.068839723636    77.15248243    53.73602771
 Q    314 107  62     2.860111584818    87.70670265    33.15822393
 Q    315 314 107     1.566308258186    24.42553913    20.55717932
 Q     93  92  54     8.012282814764    95.32204863   323.73503552
 Q    317  93  92     2.943001990216    64.21910539   116.76756237
 Q    318 317  93     1.553718071655    22.73133881   235.03106481
 Q     48  47  22     4.914596046002   151.41175194   222.91859956
 Q    320  48  47     2.968374207978    66.53597378   162.61873228
 Q    320  48  47     1.608044796022    53.11783086   184.62696446
 Q     60  59  19     4.744153601472    90.03706297   167.63289622
 Q    323  60  59     2.923278675206    76.29054989   177.84637899
 Q    324 323  60     1.580832435739    23.92295154   112.59858583
 Q    315 314 107     8.887761913822   120.39242774   102.32061644
 Q    326 315 314     3.055868880057    80.24917792   127.39210726
 Q    327 326 315     1.635022677247    23.40680245    89.64848594
 Q    135 134 109     7.230715484668   104.46072630   121.79942727
 Q    329 135 134     2.820950360562   102.76854392   222.08138390
 Q    330 329 135     1.554866846727    25.99513676   126.43284922
 Q    242 224 111     4.038225809534   103.16674827   328.59006326
 Q    332 242 224     3.080195630687    80.35126858   227.38268700
 Q    332 242 224     1.605488902743    65.35364041   208.43542371
 Q    143 118 116     4.202846086828   134.51544954   305.06662939
 Q    335 143 118     2.819747491092    73.03009523   286.71836091
 Q    336 335 143     1.533940884474    26.56962965   299.97465785
 Q     84  83  39     4.710234789245   169.73681256   236.57776206
 Q    338  84  83     2.948517831836    68.52783652   241.36712775
 Q    339 338  84     1.570747819550    25.45676496   329.05393112
 Q     80  64  62     3.786909329481   151.74724424   270.06859091
 Q    341  80  64     2.975043572546   147.51743066    80.20957816
 Q    342 341  80     1.621865092040    23.84902262   225.39589308
 Q    298 296 260     3.493643168554   116.81077839   250.46510202
 Q    344 298 296     3.047150430430   126.11556290   340.53212099
 Q    345 344 298     1.621865092040    22.49730169   208.29667951
 Q    342 341  80     4.976872811710   127.31111836    48.23455208
 Q    347 342 341     2.693837579457    57.14080857   206.52278347
 Q    348 347 342     1.541488423135    30.17053852    41.69419828
 Q    232 230 196     4.335922977684    99.81620356   274.36716712
 Q    350 232 230     2.762945050818   130.49067264   195.45332780
 Q    350 232 230     1.534406420413   144.09753005   231.71761375
 Q    122  93  92     4.181849080479    96.94271390   251.08584921
 Q    353 122  93     3.012024282761    67.38211057   181.87023190
 Q    354 353 122     1.617124236994    22.72309221   297.18205417
 Q    146  68  20     4.036633728156    37.40455377   122.66340054
 Q    356 146  68     2.988875349833    76.62388567   166.91038886
 Q    357 356 146     1.625823548322    24.38240529   304.13086469
 Q    317  93  92     6.239731473587   111.18682292   302.52692993
 Q    359 317  93     2.866721396498   120.59862030   330.93506178
 Q    360 359 317     1.584780715714    26.04617574   278.20288338
 Q     42  41  24     4.080845975265   146.32659945   256.10681497
 Q    362  42  41     2.952693304797    94.13155198   156.81754058
 Q    363 362  42     1.628018531836    25.28932739    26.35305047
 Q    153 152  51     7.554580550410    86.07829793   136.70037802
 Q    365 153 152     3.031582511964    83.57558687   314.95891807
 Q    366 365 153     1.626921410253    21.84134655    18.44373799
 Q    110 105 104     4.222639454012   115.08402972   298.91191064
 Q    368 110 105     2.994962557099    68.27961237   291.56816319
 Q    368 110 105     1.606711793751    55.01551880   270.26800390
 Q    166 165 164     4.226105380897   108.06760420   242.15390912
 Q    371 166 165     3.052536575112   154.82777933   184.21247264
 Q    371 166 165     1.615246107443   162.24667221   120.64814535
 Q    164 132 131     4.083645269725   149.68433564   243.17892283
 Q    374 164 132     2.958432501913    75.42397792    87.17218348
 Q    375 374 164     1.618669295650    24.44215291    57.54472245
 Q     92  54  53     4.135263134851   118.46011792   323.34758669
 Q    377  92  54     2.973302569610   134.99974906    23.35939817
 Q    377  92  54     1.597461407932   159.78489898    31.33624860
 Q    315 314 107     4.434579696463   159.38562709   195.38295003
 Q    380 315 314     3.023620867639    71.43888330    90.99215773
 Q    380 315 314     1.599695308349    63.19920197    67.80448323
 Q    186 185 114     4.187523957491   150.08856637   231.97820376
 Q    383 186 185     2.565994815101    92.47620073   156.48740891
 Q    383 186 185     1.455457205032    88.68390304   186.96507537
 Q    262 260  55     3.619355913755   103.81367408   112.89274423
 Q    386 262 260     2.961689824851   133.45365974     2.87466432
 Q    387 386 262     1.583428128797    21.91879081   151.41327313
 Q     92  54  53     3.537827756139    76.59784776    43.16285015
 Q    389  92  54     2.856488421369   149.75120862   325.04339275
 Q    390 389  92     1.556129519801    25.81770886   190.99318968
 Q    181 179 126     6.615688025116   119.89019323    29.00524467
 Q    392 181 179     2.983194720540    20.64817347   289.94227846
 Q    393 392 181     1.586469827696    22.99438373   157.06666799
 Q    322 320  48     4.235558823029    91.85384087    92.13706001
 Q    395 322 320     2.931147377670   146.41767301   340.69635501
 Q    395 322 320     1.584893379185   163.68396328    20.85919937
 Q    253 251 252     6.219065451174   108.14007518   169.68929203
 Q    398 253 251     2.912999197261    24.48813003   303.97304197
 Q    398 253 251     1.558308090729    49.79045396   304.03690377
 Q    270 269 142     7.375138943352    85.80246248   291.75253628
 Q    401 270 269     2.861422288621   135.38683350   105.95159679
 Q    402 401 270     1.576194729072    24.98306881   315.14010474
 Q    158  61  59     4.164520813374   112.96212289    18.12817741
 Q    404 158  61     2.811884547637    80.85979760   332.95527045
 Q    404 158  61     1.533358765792    63.05811377   314.82328769
 Q    347 342 341     4.175311298518   133.07217639    21.35799896
 Q    407 347 342     3.006387394159    81.05248834   112.55952728
 Q    407 347 342     1.647208269029    65.39103699    91.14801809
 Q    143 118 116     4.668120820648   115.12605074    32.94571321
 Q    410 143 118     2.903605866998    83.01017384   285.77108818
 Q    410 143 118     1.609931326572    89.19138499   260.55375041
 Q    188 159 158     4.965954350592    96.11032614   282.55184090
 Q    413 188 159     3.037113849783    75.13206421   264.98761716
 Q    413 188 159     1.600253296195    56.84942963   278.71968788
 Q    171 170  88     8.102342665141   119.40024300    15.80533578
 Q    416 171 170     3.152616012419    40.40778347   332.47036511
 Q    416 171 170     1.637968568147    50.83683421   306.72467931
 Q    139 137  62     4.149573538070    96.78173659   318.82711901
 Q    419 139 137     2.845591251889   154.70746820   223.02815081
 Q    419 139 137     1.561169999643   178.11865427    13.97771156
 Q    336 335 143     4.125450038737   167.55050383   124.91423824
 Q    422 336 337     2.887449589430    76.27034711   171.34308438
 Q    423 422 336     1.586132149202    25.10931036   307.81383182
 Q    324 323  60     4.604111316664   163.64371892   178.65752479
 Q    425 324 323     2.808199161926    68.52279646    77.61526572
 Q    425 324 323     1.524717424527    63.73203780   104.48392132
 Q    288 287 179     4.367066737682   155.20428303   108.89599194
 Q    428 288 287     2.715819832827    74.67802061   100.35398901
 Q    429 428 288     1.533940884474    28.22126000   314.51088730
 Q    181 179 126     3.561720204201   112.33420948    96.93511283
 Q    431 181 179     2.958975638080   130.94901291    18.07558476
 Q    431 181 179     1.608044796022   154.59979291    23.60498091
 Q    237 236  62     5.968962566514   147.56341623   283.17437102
 Q    434 237 236     2.795134290761   119.89660667   318.13631039
 Q    434 237 236     1.538589905240   134.14984096   288.60649952
 Q    330 329 135     4.879520248521   106.88556669   270.48258500
 Q    437 330 329     2.799092050206    71.75876030   166.53413981
 Q    437 330 329     1.535220768622    72.45418659   195.03451105
 Q    292 291 290     3.672248934297    95.30259338   114.73507237
 Q    440 292 291     2.901760471900   140.38505375   288.90229362
 Q    440 292 291     1.586582371224   164.61884439   301.08470571
 Q    240 239  26     5.409438019411   130.83309467   269.44539657
 Q    443 240 239     2.768239166998   113.70454077    24.29309829
 Q    444 443 240     1.539981874679    27.51963047    37.85912896
 Q    250 248 210     3.963697750455   116.65661002   334.68487587
 Q    446 250 248     2.763655826109   141.04432785   150.20708590
 Q    447 446 250     1.559796938692    28.12441614   157.79360000
 Q    289 287 179     3.761789298403   104.07011001    68.87182819
 Q    449 289 287     2.924500015838   148.78871805   205.47025405
 Q    449 289 287     1.597461407932   174.77996678   212.13939236
 Q    343 342 341     3.507262468219   110.80978749   248.82441823
 Q    452 343 342     2.732206797793   160.70078914     1.23120689
 Q    452 343 342     1.551533055707   167.76470312   128.47159716
 Q    216 215  49     5.511524846676    91.55111339    81.66259655
 Q    455 216 215     2.860548552815    53.67252258   314.73657323
 Q    455 216 215     1.563912505050    79.80078580   313.50069331
 Q    265 263 191     3.905566085504   104.74414372    75.61006528
 Q    458 265 263     2.600073631416   141.42749281   149.73016369
 Q    459 458 265     1.487251685171    30.41899293   146.04416694
 Q    391 390 389     4.085874584436   111.26354803   212.71402838
 Q    461 391 390     2.875428050429   120.80410848   141.22262258
 Q    461 391 390     1.526473000727   144.82451922   127.10154479
 Q    333 332 242     4.604654222310   132.32709984   107.08477481
 Q    464 333 332     2.955534089981    67.17568716   190.42223276
 Q    464 333 332     1.572679090878    50.99919460   210.94462864
 Q    346 345 344     4.253227394286   116.70858827   108.41769769
 Q    467 346 345     2.792513981605   135.65658035   219.70450052
 Q    467 346 345     1.562427578844   163.29972772   222.67822633
 Q    172 170  88     3.694354178083    99.40978869     0.36700734
 Q    470 172 170     2.912999197261   148.87718520   305.55897850
 Q    471 470 172     1.589730355214    24.43802488   235.24946688
 Q    321 320  48     4.297496497124    77.28085855   204.56094562
 Q    473 321 320     2.781494566208   125.72121419   358.38215659
 Q    474 473 321     1.571656948736    27.77678614   235.92715723
 Q    353 122  93     4.156882082823    79.90312214   311.90413716
 Q    476 353 122     3.056686785215    83.66837748    35.45724733
 Q    477 476 353     1.618779600553    21.96851572    88.74701367
 Q    460 459 458     3.997563664782   114.84413315   182.16459923
 Q    479 460 459     2.814613701406   155.84977618   263.93255676
 Q    480 479 460     1.514023293883    26.92034039   182.97078148
 Q    211 209 119     3.959280669682   126.84483309   304.84207419
 Q    482 211 209     2.917776315820   130.93590104    28.31642694
 Q    482 211 209     1.566650209562   154.49560742    42.64286385
 Q    104  26  14     3.864894203988   120.04028015   266.44115045
 Q    485 104  26     3.103583936384   137.73846586    92.37756483
 Q    486 485 104     1.630210559935    20.37026828   215.67736488
 Q    350 232 230     6.032105277927   118.68401450    70.85320470
 Q    488 350 232     3.012972615826    90.09681774   170.39245843
 Q    489 488 350     1.624395218523    23.69425753   228.66518713
 Q    383 186 185     3.242298681256   149.04234647    26.82421393
 Q    491 383 186     2.924744222762    95.20924953   321.75433204
 Q    491 383 186     1.616792960900    81.80675843   343.24087877
 Q    191  88  86     4.188248763484    62.46627155   243.72478537
 Q    494 191  88     3.052595067951    78.01733701   236.70100530
 Q    494 191  88     1.641344367069    68.10024406   258.88678169
 Q    332 242 224     4.622186684379   121.68372331    25.87867136
 Q    497 332 242     2.789187121758    82.38026990   120.77200245
 Q    498 497 332     1.504796407659    26.98082476   320.05118669
 Q    248 210 209     3.712722769657    83.33646175   294.71319823
 Q    500 248 210     2.849729566277    79.47487442   205.33181437
 Q    500 248 210     1.555900019096    66.97130848   229.42466573
 Q    127 125  32     3.749380473185   133.71116812   326.08960912
 Q    503 127 125     2.928343909321   128.89487541   255.72589179
 Q    504 503 127     1.610596633299    26.72841786   190.96837723
 Q     38  31  29     3.561820465154   107.30270348   200.65233964
 Q    506  38  31     3.006803104489   149.07942196   295.07798077
 Q    506  38  31     1.623515621751   166.76459210   336.15034767
 Q    443 240 239     4.951587333795   116.13803404   213.16461709
 Q    509 443 240     3.006209214992    78.54261967    24.36092407
 Q    509 443 240     1.635459440358    57.08974413    35.30044378
 Q    398 253 251     4.332586114901   126.40279508   149.81459567
 Q    512 398 253     2.998954293249    82.41289155   262.61290212
 Q    512 398 253     1.628347524167    66.50519298   242.19441560
 Q    124 123 122     3.843584033737    83.25315778   222.48168912
 Q    515 124 123     2.818037267034   147.29725904    11.37906692
 Q    516 515 124     1.545537215881    27.17530290   161.86291346
 Q    232 230 196     3.855272890329    83.41651804   140.05626731
 Q    518 232 230     2.666724313581   139.03100987   285.84706665
 Q    519 518 232     1.472289499645    29.40550525   216.38389374
 Q    154 153 152     3.707380685116    89.60145613   121.35926013
 Q    521 154 153     2.829103687295   142.59123576   342.38827173
 Q    522 521 154     1.553028398733    25.57567233   145.65123149
 Q    427 425 324     4.025205383811   103.05457204   166.08455978
 Q    524 427 425     3.074683724730   133.17429307    25.47027974
 Q    525 524 427     1.641017980355    22.89548934   196.57657419
 Q    358 357 356     4.305424889793    83.97332955   205.56078381
 Q    527 358 357     2.965184445329   163.88050064    40.35705947
 Q    528 527 358     1.623955479690    25.10953997    98.22012497
 Q    434 237 236     4.210698271011    48.65941318    47.06561287
 Q    530 434 237     2.778218780271   100.57872985    65.53080887
 Q    531 530 434     1.553947894609    26.79828838   330.14033645
 Q    148 146  68     3.557205536550   110.66517492   328.97608925
 Q    533 148 146     2.733317543969   146.27082961    13.98744309
 Q    534 533 148     1.512961524972    27.35888639   155.99032531
 Q    473 321 320     4.200381298569   139.00642354   150.34117707
 Q    536 473 321     2.873129571253   145.80366480    38.36034895
 Q    536 473 321     1.545999259902   171.00860559    37.25848134
 Q    407 347 342     4.313131726259   106.14161437   298.74036869
 Q    539 407 347     3.071429967279    89.39917971   104.30303722
 Q    539 407 347     1.643084001226   104.83773814    86.97386458
 Q    466 464 333     3.951516304624   107.45179103   127.76846991
 Q    542 466 464     3.019898250371   123.05353760   327.25832950
 Q    542 466 464     1.601368688605   146.59830835   328.11153227
 Q    370 368 110     4.590128830570   117.10630028   261.37054262
 Q    545 370 368     3.053998560011    98.08364997   266.27570110
 Q    545 370 368     1.627908852951   116.17456779   256.14793114
 Q    379 377  92     4.089631068635   100.67243630   210.11928749
 Q    548 379 377     2.663977702368   137.96904720    47.16053796
 Q    549 548 379     1.478461633441    30.42885074   176.92617453
 Q    539 407 347     4.367066737682    78.46867894   252.23898804
 Q    551 539 407     2.656594716030    84.25685599   303.96422609
 Q    552 551 539     1.508706977032    30.08085617    46.32828362
 Q    391 390 389     3.225292535685   104.12563867   128.88302893
 Q    554 391 390     2.945912732202   156.23700370   343.27988814
 Q    555 554 391     1.580493552795    24.88064021   175.28435426
 Q    442 440 292     3.591126081516    95.44511304   239.72221788
 Q    557 442 440     2.852735478842   140.88442433   307.39479531
 Q    557 442 440     1.585681799350   161.50145649   344.66925788
 Q    131  85  83     4.579769902071   133.48893074   317.01958035
 Q    560 131  85     2.953418871415    84.26943416    92.28826105
 Q    560 131  85     1.586807434332    65.44156702    73.55251918
 Q     41  24  23     3.847298629336    80.50459254   141.09427757
 Q    563  41  24     2.681880261494   133.71401503   240.08766993
 Q    564 563  41     1.512961524972    28.23956163   219.85323570
 Q    301 300 299     3.517175825257    90.63803180   224.48293450
 Q    566 301 300     3.002821802004   152.39356047   275.19278543
 Q    567 566 301     1.620433273066    23.06065144   143.63118669
 Q    448 447 446     4.257297569663   105.87639843   127.97993364
 Q    569 448 447     2.892701018568   129.17853897   109.62717875
 Q    570 569 448     1.556703123536    26.05904006   204.31397275
 Q    424 423 422     3.884249210876    91.30860296   234.76764120
 Q    572 424 423     2.978462577951   145.32548881   230.66279604
 Q    573 572 424     1.624834838346    23.88931616   211.80770393
 Q    339 338  84     4.720042621600   144.85942981   164.20229561
 Q    575 339 338     2.996214270481    63.31796166   151.38587411
 Q    575 339 338     1.611815649056    63.37025590   176.81551923
 Q    259 258 257     3.694112513268   106.29333855   174.53854625
 Q    578 259 258     3.014631480850   140.91440727   228.45975222
 Q    579 578 259     1.618338335832    22.74852542   183.76507384
 Q    244 242 224     4.131332049621    92.83269358   139.27041519
 Q    581 244 242     2.927673116984   147.95096022   312.63111461
 Q    581 244 242     1.586244716688   155.66004673   258.69088960
 Q    273 272 256     5.847229189483    85.42580461    46.46982618
 Q    584 273 272     2.786689370421   129.65866314   304.82085122
 Q    584 273 272     1.547384564176   123.03135210   273.23788222
 Q    472 471 470     3.851565985416   107.66859531   250.19400508
 Q    587 472 471     2.745376020894   124.64709752   320.68525895
 Q    588 587 472     1.547846056750    31.30654806   159.47052453
 Q    126 125 127     4.153143434340   166.26537902   205.48728686
 Q    590 126 127     2.929014548036    73.14323113   165.24640703
 Q    591 590 126     1.581735768633    22.63770419    36.82256748
 Q    247 246 245     3.642076389509    91.82545143   145.19956770
 Q    593 247 246     2.901452791939   127.40449556    62.57090008
 Q    593 247 246     1.555670484535   153.16146349    53.32837946
 Q    249 248 210     6.001658339928    83.38396148   267.91614184
 Q    596 249 248     3.062172776413   118.25264710    29.43221360
 Q    597 596 249     1.628895697057    20.96541892   203.29817103
 Q    159 158  61     3.852724776333   147.01030371   172.59617467
 Q    599 159 158     3.109791110458    89.51841230   237.30700335
 Q    600 599 159     1.653699328997    20.09785479    37.04972382
 Q    421 419 420     4.154132139856   142.25266876   209.35154341
 Q    602 421 419     2.787458147677   118.83376727   210.70454964
 Q    602 421 419     1.544150254295   145.22194728   203.00894622
 Q    270 269 142     4.432163207184   164.50643270    61.70763597
 Q    605 270 269     3.119078710362    69.36434723   258.98381086
 Q    605 270 269     1.640691528713    48.83735388   263.71730707
 Q    234 233  42     4.047500469533   164.04188402   175.75977117
 Q    608 234 233     3.012676293811    99.67061586    98.31685340
 Q    609 608 234     1.608044796022    23.27515221   252.68093386
 Q    497 332 242     4.221878259949    90.65742203   277.01269213
 Q    611 497 332     2.968073433417    86.01923297    35.02356595
 Q    612 611 497     1.602706134848    22.71069069   249.49269754
 Q    277 276 275     3.780302548957   101.11070106   130.73290819
 Q    614 277 276     3.041226395810   149.58616941   295.64165469
 Q    614 277 276     1.637532474272   170.78335127   318.93601672
 Q    595 593 247     3.614616854905    93.24377124   125.89127386
 Q    617 595 593     2.967592130713   153.09715812    76.83293168
 Q    618 617 595     1.592087258443    23.26080847   211.13299435
 Q    385 383 186     3.740369073610   112.89167425   130.09288473
 Q    620 385 383     2.939845434226   154.42826718   212.55994288
 Q    621 620 385     1.558766349257    24.07648405   153.46591328
 Q    379 377  92     4.316731813810   126.69154106   128.59962395
 Q    623 379 377     2.832383662349   159.09827325   149.76617416
 Q    624 623 379     1.537661225569    26.49535535   184.45981519

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

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

-------------------------------------
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 final048.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   2852
Number of shells                            ...   1140
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            ...   2534
   # of shells in Aux-J                     ...    890
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    243910
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    289371
          la=0 lb=0:  64269 shell pairs
          la=1 lb=0:  70401 shell pairs
          la=1 lb=1:  19304 shell pairs
          la=2 lb=0:  36281 shell pairs
          la=2 lb=1:  20698 shell pairs
          la=2 lb=2:   5389 shell pairs
          la=3 lb=0:  14167 shell pairs
          la=3 lb=1:   8283 shell pairs
          la=3 lb=2:   4229 shell pairs
          la=3 lb=3:    889 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5301.306899791273 Eh

SHARK setup successfully completed in   8.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 349.9 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final048.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5301.3068997913 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                        ... 3.738e-06
Time for diagonalization                   ...    1.110 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.335 sec
Total time needed                          ...    2.486 sec

Time for model grid setup =    1.983 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.964196663
     EX              =   -303.516067521
     EC              =    -11.943163070
     EX+EC           =   -315.459230591
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.6 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                  ...   451654
Total number of batches                      ...     7255
Average number of points per batch           ...       62
Average number of grid points per atom       ...      723
Time for grid setup =    6.971 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                  ...    57454
Total number of batches                      ...     1137
Average number of points per batch           ...       50
Average number of grid points per atom       ...       92
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                  ...   125407
Total number of batches                      ...     2164
Average number of points per batch           ...       57
Average number of grid points per atom       ...      201
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                  ...   268030
Total number of batches                      ...     4371
Average number of points per batch           ...       61
Average number of grid points per atom       ...      429
UseSFitting                                  ... on

Time for X-Grid setup             =   12.940 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.206 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2766.4146043417   0.000000000000 1.45432164  0.00109510  0.4092231 0.7000
  1  -2768.0293226707  -1.614718329036 1.05606558  0.00077936  0.1634350 0.7000
                               ***Turning on DIIS***
  2  -2768.5426431426  -0.513320471862 0.68643359  0.00066402  0.0353489 0.0000
  3  -2769.4719505487  -0.929307406149 0.91209715  0.00065661  0.0948481 0.0000
  4  -2769.6458808979  -0.173930349146 0.21899875  0.00016372  0.0173665 0.0000
  5  -2769.6515025303  -0.005621632409 0.07162321  0.00005095  0.0051108 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  -2769.65185404  -0.0003515059  0.000179  0.000179  0.004095  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2769.65196425  -0.0001102177  0.000095  0.000315  0.017817  0.000034
  8  -2769.65196551  -0.0000012533  0.000089  0.000098  0.003417  0.000007
  9  -2769.65197316  -0.0000076519  0.000018  0.000062  0.006200  0.000008
 10  -2769.65197320  -0.0000000363  0.000017  0.000024  0.000757  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Old exchange energy                            =    -61.694735064 Eh
New exchange energy                            =    -61.694820007 Eh
Exchange energy change after final integration =     -0.000084944 Eh
Total energy after final integration           =  -2769.652058333 Eh
Final COS-X integration done in                =    92.938 sec

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

Total Energy       :        -2769.65205833 Eh          -75366.06404 eV

Components:
Nuclear Repulsion  :         5301.30689979 Eh          144255.89457 eV
Electronic Energy  :        -8070.95895812 Eh         -219621.95862 eV
One Electron Energy:       -14488.02896536 Eh         -394239.31089 eV
Two Electron Energy:         6417.07000724 Eh          174617.35227 eV
Max COSX asymmetry :            0.00001945 Eh               0.00053 eV

Virial components:
Potential Energy   :        -5357.12561277 Eh         -145774.79897 eV
Kinetic Energy     :         2587.47355444 Eh           70408.73493 eV
Virial Ratio       :            2.07040787


DFT components:
N(Alpha)           :      175.000260164850 electrons
N(Beta)            :      175.000260164850 electrons
N(Total)           :      350.000520329699 electrons
E(X)               :     -245.729092003729 Eh       
E(C)               :      -14.176923759304 Eh       
E(XC)              :     -259.906015763033 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.9430e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3300e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1415e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    7.9726e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final048.orca.gbw) ****
             **** DENSITY final048.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final048.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final048.orca.gbw) ****
             **** DENSITY final048.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.188451      -522.1443 
   1   2.0000     -19.183091      -521.9984 
   2   2.0000     -19.175253      -521.7852 
   3   2.0000     -19.172393      -521.7073 
   4   2.0000     -19.169292      -521.6229 
   5   2.0000     -19.169248      -521.6217 
   6   2.0000     -19.168570      -521.6033 
   7   2.0000     -19.168485      -521.6010 
   8   2.0000     -19.153509      -521.1935 
   9   2.0000     -19.151782      -521.1465 
  10   2.0000     -19.149947      -521.0965 
  11   2.0000     -19.148821      -521.0659 
  12   2.0000     -19.148347      -521.0530 
  13   2.0000     -19.148041      -521.0447 
  14   2.0000     -19.147856      -521.0396 
  15   2.0000     -19.147819      -521.0387 
  16   2.0000     -19.147702      -521.0355 
  17   2.0000     -19.146995      -521.0162 
  18   2.0000     -19.144791      -520.9562 
  19   2.0000     -19.142776      -520.9014 
  20   2.0000     -19.142073      -520.8823 
  21   2.0000     -19.138769      -520.7924 
  22   2.0000     -19.135320      -520.6985 
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 922   0.0000       1.511512        41.1303 
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 1349   0.0000       2.515008        68.4369 
 1350   0.0000       2.518213        68.5241 
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 1353   0.0000       2.527595        68.7793 
 1354   0.0000       2.532673        68.9175 
 1355   0.0000       2.535657        68.9987 
 1356   0.0000       2.537408        69.0464 
 1357   0.0000       2.541487        69.1574 
 1358   0.0000       2.545762        69.2737 
 1359   0.0000       2.547244        69.3140 
 1360   0.0000       2.551698        69.4352 
 1361   0.0000       2.554324        69.5067 
 1362   0.0000       2.558553        69.6218 
 1363   0.0000       2.561399        69.6992 
 1364   0.0000       2.562782        69.7369 
 1365   0.0000       2.568167        69.8834 
 1366   0.0000       2.574792        70.0636 
 1367   0.0000       2.579920        70.2032 
 1368   0.0000       2.581611        70.2492 
 1369   0.0000       2.585953        70.3674 
 1370   0.0000       2.587867        70.4194 
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 1372   0.0000       2.594352        70.5959 
 1373   0.0000       2.598027        70.6959 
 1374   0.0000       2.600494        70.7630 
 1375   0.0000       2.611342        71.0582 
 1376   0.0000       2.613008        71.1036 
 1377   0.0000       2.615370        71.1678 
 1378   0.0000       2.619022        71.2672 
 1379   0.0000       2.622281        71.3559 
 1380   0.0000       2.626060        71.4587 
 1381   0.0000       2.631229        71.5994 
 1382   0.0000       2.632778        71.6415 
 1383   0.0000       2.639388        71.8214 
 1384   0.0000       2.640974        71.8645 
 1385   0.0000       2.647899        72.0530 
 1386   0.0000       2.652017        72.1651 
 1387   0.0000       2.656420        72.2849 
 1388   0.0000       2.661504        72.4232 
 1389   0.0000       2.666689        72.5643 
 1390   0.0000       2.672370        72.7189 
 1391   0.0000       2.676876        72.8415 
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 1393   0.0000       2.683833        73.0308 
 1394   0.0000       2.688936        73.1697 
 1395   0.0000       2.691536        73.2404 
 1396   0.0000       2.696420        73.3733 
 1397   0.0000       2.705230        73.6130 
 1398   0.0000       2.708691        73.7072 
 1399   0.0000       2.716648        73.9238 
 1400   0.0000       2.719743        74.0080 
 1401   0.0000       2.729006        74.2600 
 1402   0.0000       2.733078        74.3708 
 1403   0.0000       2.736449        74.4626 
 1404   0.0000       2.741005        74.5865 
 1405   0.0000       2.750808        74.8533 
 1406   0.0000       2.751779        74.8797 
 1407   0.0000       2.754816        74.9624 
 1408   0.0000       2.759872        75.0999 
 1409   0.0000       2.765576        75.2551 
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 1411   0.0000       2.785240        75.7902 
 1412   0.0000       2.790364        75.9297 
 1413   0.0000       2.800821        76.2142 
 1414   0.0000       2.803637        76.2908 
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 1417   0.0000       2.823456        76.8302 
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 1419   0.0000       2.856604        77.7322 
 1420   0.0000       2.866609        78.0044 
 1421   0.0000       2.878909        78.3391 
 1422   0.0000       2.885719        78.5244 
 1423   0.0000       2.887399        78.5701 
 1424   0.0000       2.900025        78.9137 
 1425   0.0000       2.911489        79.2256 
 1426   0.0000       2.917160        79.3800 
 1427   0.0000       2.925169        79.5979 
 1428   0.0000       2.948466        80.2318 
 1429   0.0000       2.956387        80.4474 
 1430   0.0000       2.973829        80.9220 
 1431   0.0000       2.983838        81.1944 
 1432   0.0000       2.997950        81.5784 
 1433   0.0000       3.026753        82.3621 
 1434   0.0000       3.034796        82.5810 
 1435   0.0000       3.069885        83.5358 
 1436   0.0000       3.076179        83.7071 
 1437   0.0000       3.086194        83.9796 
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 1439   0.0000       3.131898        85.2233 
 1440   0.0000       3.134358        85.2902 
 1441   0.0000       3.152684        85.7889 
 1442   0.0000       3.158981        85.9602 
 1443   0.0000       3.178593        86.4939 
 1444   0.0000       3.185847        86.6913 
 1445   0.0000       3.200971        87.1028 
 1446   0.0000       3.210675        87.3669 
 1447   0.0000       3.221042        87.6490 
 1448   0.0000       3.234164        88.0061 
 1449   0.0000       3.243485        88.2597 
 1450   0.0000       3.246967        88.3545 
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 1452   0.0000       3.256341        88.6096 
 1453   0.0000       3.261121        88.7396 
 1454   0.0000       3.263938        88.8163 
 1455   0.0000       3.266240        88.8789 
 1456   0.0000       3.267374        88.9098 
 1457   0.0000       3.275007        89.1175 
 1458   0.0000       3.279888        89.2503 
 1459   0.0000       3.286768        89.4375 
 1460   0.0000       3.290521        89.5396 
 1461   0.0000       3.293571        89.6226 
 1462   0.0000       3.299730        89.7902 
 1463   0.0000       3.303076        89.8813 
 1464   0.0000       3.310532        90.0842 
 1465   0.0000       3.311869        90.1205 
 1466   0.0000       3.316423        90.2444 
 1467   0.0000       3.318937        90.3129 
 1468   0.0000       3.321341        90.3783 
 1469   0.0000       3.326233        90.5114 
 1470   0.0000       3.330155        90.6181 
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 1472   0.0000       3.337581        90.8202 
 1473   0.0000       3.339375        90.8690 
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 1487   0.0000       3.381219        92.0076 
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 1500   0.0000       3.417051        92.9827 
 1501   0.0000       3.420598        93.0792 
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 1503   0.0000       3.426892        93.2505 
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 1505   0.0000       3.429507        93.3216 
 1506   0.0000       3.434729        93.4637 
 1507   0.0000       3.441264        93.6415 
 1508   0.0000       3.445514        93.7572 
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 1527   0.0000       3.496373        95.1411 
 1528   0.0000       3.498821        95.2077 
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 1530   0.0000       3.507208        95.4360 
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 1540   0.0000       3.537065        96.2484 
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 1547   0.0000       3.554156        96.7135 
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 1556   0.0000       3.590660        97.7068 
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 1565   0.0000       3.611567        98.2757 
 1566   0.0000       3.616715        98.4158 
 1567   0.0000       3.620909        98.5299 
 1568   0.0000       3.624114        98.6171 
 1569   0.0000       3.624863        98.6375 
 1570   0.0000       3.626571        98.6840 
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 1573   0.0000       3.635469        98.9261 
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 1575   0.0000       3.640405        99.0605 
 1576   0.0000       3.642961        99.1300 
 1577   0.0000       3.646258        99.2197 
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 1776   0.0000       4.126654       112.2920 
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 1779   0.0000       4.133050       112.4660 
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 1782   0.0000       4.141008       112.6826 
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 1784   0.0000       4.145084       112.7935 
 1785   0.0000       4.146395       112.8291 
 1786   0.0000       4.149874       112.9238 
 1787   0.0000       4.152630       112.9988 
 1788   0.0000       4.153553       113.0239 
 1789   0.0000       4.156130       113.0940 
 1790   0.0000       4.159704       113.1913 
 1791   0.0000       4.161551       113.2415 
 1792   0.0000       4.164460       113.3207 
 1793   0.0000       4.166044       113.3638 
 1794   0.0000       4.169117       113.4475 
 1795   0.0000       4.172867       113.5495 
 1796   0.0000       4.173759       113.5738 
 1797   0.0000       4.176692       113.6536 
 1798   0.0000       4.178481       113.7023 
 1799   0.0000       4.181087       113.7732 
 1800   0.0000       4.182429       113.8097 
 1801   0.0000       4.185882       113.9036 
 1802   0.0000       4.190147       114.0197 
 1803   0.0000       4.191304       114.0512 
 1804   0.0000       4.193201       114.1028 
 1805   0.0000       4.195482       114.1649 
 1806   0.0000       4.197517       114.2203 
 1807   0.0000       4.199081       114.2628 
 1808   0.0000       4.202977       114.3688 
 1809   0.0000       4.205849       114.4470 
 1810   0.0000       4.209289       114.5406 
 1811   0.0000       4.211443       114.5992 
 1812   0.0000       4.214821       114.6911 
 1813   0.0000       4.217333       114.7595 
 1814   0.0000       4.218749       114.7980 
 1815   0.0000       4.220583       114.8479 
 1816   0.0000       4.222504       114.9002 
 1817   0.0000       4.224646       114.9585 
 1818   0.0000       4.230044       115.1054 
 1819   0.0000       4.232673       115.1769 
 1820   0.0000       4.234440       115.2250 
 1821   0.0000       4.238387       115.3324 
 1822   0.0000       4.242765       115.4515 
 1823   0.0000       4.245768       115.5332 
 1824   0.0000       4.248231       115.6002 
 1825   0.0000       4.250137       115.6521 
 1826   0.0000       4.252696       115.7217 
 1827   0.0000       4.257462       115.8514 
 1828   0.0000       4.260415       115.9318 
 1829   0.0000       4.263447       116.0143 
 1830   0.0000       4.265784       116.0779 
 1831   0.0000       4.269214       116.1712 
 1832   0.0000       4.270543       116.2074 
 1833   0.0000       4.274585       116.3174 
 1834   0.0000       4.275554       116.3437 
 1835   0.0000       4.278695       116.4292 
 1836   0.0000       4.283897       116.5708 
 1837   0.0000       4.287227       116.6614 
 1838   0.0000       4.287841       116.6781 
 1839   0.0000       4.291114       116.7671 
 1840   0.0000       4.297308       116.9357 
 1841   0.0000       4.297949       116.9531 
 1842   0.0000       4.303317       117.0992 
 1843   0.0000       4.304668       117.1360 
 1844   0.0000       4.308759       117.2473 
 1845   0.0000       4.310969       117.3074 
 1846   0.0000       4.312764       117.3563 
 1847   0.0000       4.314788       117.4113 
 1848   0.0000       4.318111       117.5018 
 1849   0.0000       4.321377       117.5906 
 1850   0.0000       4.322627       117.6246 
 1851   0.0000       4.326776       117.7376 
 1852   0.0000       4.327852       117.7668 
 1853   0.0000       4.332023       117.8803 
 1854   0.0000       4.335716       117.9808 
 1855   0.0000       4.336913       118.0134 
 1856   0.0000       4.343242       118.1856 
 1857   0.0000       4.344380       118.2166 
 1858   0.0000       4.350114       118.3726 
 1859   0.0000       4.352889       118.4481 
 1860   0.0000       4.358636       118.6045 
 1861   0.0000       4.365532       118.7922 
 1862   0.0000       4.368674       118.8777 
 1863   0.0000       4.370682       118.9323 
 1864   0.0000       4.372371       118.9783 
 1865   0.0000       4.380586       119.2018 
 1866   0.0000       4.384437       119.3066 
 1867   0.0000       4.386410       119.3603 
 1868   0.0000       4.390874       119.4818 
 1869   0.0000       4.396901       119.6458 
 1870   0.0000       4.405797       119.8878 
 1871   0.0000       4.407707       119.9398 
 1872   0.0000       4.410865       120.0257 
 1873   0.0000       4.415260       120.1453 
 1874   0.0000       4.421914       120.3264 
 1875   0.0000       4.422483       120.3419 
 1876   0.0000       4.427153       120.4690 
 1877   0.0000       4.433999       120.6553 
 1878   0.0000       4.439992       120.8183 
 1879   0.0000       4.442807       120.8949 
 1880   0.0000       4.451487       121.1311 
 1881   0.0000       4.454573       121.2151 
 1882   0.0000       4.462560       121.4324 
 1883   0.0000       4.466339       121.5353 
 1884   0.0000       4.470622       121.6518 
 1885   0.0000       4.478275       121.8600 
 1886   0.0000       4.482984       121.9882 
 1887   0.0000       4.485168       122.0476 
 1888   0.0000       4.488606       122.1412 
 1889   0.0000       4.493145       122.2647 
 1890   0.0000       4.496944       122.3681 
 1891   0.0000       4.500227       122.4574 
 1892   0.0000       4.502492       122.5190 
 1893   0.0000       4.506912       122.6393 
 1894   0.0000       4.519162       122.9726 
 1895   0.0000       4.521361       123.0325 
 1896   0.0000       4.526076       123.1608 
 1897   0.0000       4.529357       123.2501 
 1898   0.0000       4.533545       123.3640 
 1899   0.0000       4.540775       123.5608 
 1900   0.0000       4.544217       123.6544 
 1901   0.0000       4.552718       123.8858 
 1902   0.0000       4.555342       123.9572 
 1903   0.0000       4.563858       124.1889 
 1904   0.0000       4.567916       124.2993 
 1905   0.0000       4.568960       124.3277 
 1906   0.0000       4.588102       124.8486 
 1907   0.0000       4.591054       124.9289 
 1908   0.0000       4.595110       125.0393 
 1909   0.0000       4.611880       125.4956 
 1910   0.0000       4.613440       125.5381 
 1911   0.0000       4.619667       125.7075 
 1912   0.0000       4.626998       125.9070 
 1913   0.0000       4.636149       126.1560 
 1914   0.0000       4.640742       126.2810 
 1915   0.0000       4.641862       126.3115 
 1916   0.0000       4.647776       126.4724 
 1917   0.0000       4.653792       126.6361 
 1918   0.0000       4.657114       126.7265 
 1919   0.0000       4.666307       126.9767 
 1920   0.0000       4.677520       127.2818 
 1921   0.0000       4.683206       127.4365 
 1922   0.0000       4.684426       127.4697 
 1923   0.0000       4.685308       127.4937 
 1924   0.0000       4.687369       127.5498 
 1925   0.0000       4.692060       127.6774 
 1926   0.0000       4.693905       127.7277 
 1927   0.0000       4.699476       127.8792 
 1928   0.0000       4.703128       127.9786 
 1929   0.0000       4.707254       128.0909 
 1930   0.0000       4.710078       128.1677 
 1931   0.0000       4.712860       128.2434 
 1932   0.0000       4.714892       128.2987 
 1933   0.0000       4.715951       128.3275 
 1934   0.0000       4.717054       128.3576 
 1935   0.0000       4.719671       128.4288 
 1936   0.0000       4.720189       128.4429 
 1937   0.0000       4.724459       128.5591 
 1938   0.0000       4.729240       128.6892 
 1939   0.0000       4.730097       128.7125 
 1940   0.0000       4.731948       128.7628 
 1941   0.0000       4.733519       128.8056 
 1942   0.0000       4.735313       128.8544 
 1943   0.0000       4.738487       128.9408 
 1944   0.0000       4.744945       129.1165 
 1945   0.0000       4.747254       129.1794 
 1946   0.0000       4.748768       129.2205 
 1947   0.0000       4.750590       129.2701 
 1948   0.0000       4.755307       129.3985 
 1949   0.0000       4.756676       129.4357 
 1950   0.0000       4.759236       129.5054 
 1951   0.0000       4.764143       129.6389 
 1952   0.0000       4.766062       129.6911 
 1953   0.0000       4.769241       129.7776 
 1954   0.0000       4.772438       129.8647 
 1955   0.0000       4.774605       129.9236 
 1956   0.0000       4.776077       129.9637 
 1957   0.0000       4.779161       130.0476 
 1958   0.0000       4.782357       130.1346 
 1959   0.0000       4.784896       130.2036 
 1960   0.0000       4.786313       130.2422 
 1961   0.0000       4.787750       130.2813 
 1962   0.0000       4.790327       130.3514 
 1963   0.0000       4.792635       130.4142 
 1964   0.0000       4.795654       130.4964 
 1965   0.0000       4.799176       130.5922 
 1966   0.0000       4.802012       130.6694 
 1967   0.0000       4.804603       130.7399 
 1968   0.0000       4.806738       130.7980 
 1969   0.0000       4.810497       130.9003 
 1970   0.0000       4.811175       130.9187 
 1971   0.0000       4.815032       131.0237 
 1972   0.0000       4.818078       131.1066 
 1973   0.0000       4.823752       131.2610 
 1974   0.0000       4.824832       131.2904 
 1975   0.0000       4.827177       131.3542 
 1976   0.0000       4.829755       131.4243 
 1977   0.0000       4.833434       131.5244 
 1978   0.0000       4.838257       131.6557 
 1979   0.0000       4.841156       131.7345 
 1980   0.0000       4.841822       131.7527 
 1981   0.0000       4.843086       131.7871 
 1982   0.0000       4.847025       131.8943 
 1983   0.0000       4.849657       131.9659 
 1984   0.0000       4.852217       132.0355 
 1985   0.0000       4.853870       132.0805 
 1986   0.0000       4.856763       132.1592 
 1987   0.0000       4.859449       132.2323 
 1988   0.0000       4.862334       132.3108 
 1989   0.0000       4.864872       132.3799 
 1990   0.0000       4.867633       132.4550 
 1991   0.0000       4.871423       132.5582 
 1992   0.0000       4.872179       132.5787 
 1993   0.0000       4.877300       132.7181 
 1994   0.0000       4.880855       132.8148 
 1995   0.0000       4.886701       132.9739 
 1996   0.0000       4.888031       133.0101 
 1997   0.0000       4.889563       133.0518 
 1998   0.0000       4.893533       133.1598 
 1999   0.0000       4.898481       133.2945 
 2000   0.0000       4.899340       133.3178 
 2001   0.0000       4.904396       133.4554 
 2002   0.0000       4.908942       133.5791 
 2003   0.0000       4.909333       133.5897 
 2004   0.0000       4.910985       133.6347 
 2005   0.0000       4.913374       133.6997 
 2006   0.0000       4.917443       133.8104 
 2007   0.0000       4.920286       133.8878 
 2008   0.0000       4.922245       133.9411 
 2009   0.0000       4.926157       134.0475 
 2010   0.0000       4.928839       134.1205 
 2011   0.0000       4.930913       134.1770 
 2012   0.0000       4.936577       134.3311 
 2013   0.0000       4.938650       134.3875 
 2014   0.0000       4.946372       134.5976 
 2015   0.0000       4.952570       134.7663 
 2016   0.0000       4.955105       134.8353 
 2017   0.0000       4.958654       134.9318 
 2018   0.0000       4.960174       134.9732 
 2019   0.0000       4.967762       135.1797 
 2020   0.0000       4.969316       135.2220 
 2021   0.0000       4.973521       135.3364 
 2022   0.0000       4.977201       135.4365 
 2023   0.0000       4.979517       135.4995 
 2024   0.0000       4.981228       135.5461 
 2025   0.0000       4.983615       135.6110 
 2026   0.0000       4.986701       135.6950 
 2027   0.0000       4.991868       135.8356 
 2028   0.0000       4.995503       135.9346 
 2029   0.0000       4.998750       136.0229 
 2030   0.0000       5.001246       136.0908 
 2031   0.0000       5.001919       136.1091 
 2032   0.0000       5.005357       136.2027 
 2033   0.0000       5.007376       136.2576 
 2034   0.0000       5.009891       136.3261 
 2035   0.0000       5.013723       136.4303 
 2036   0.0000       5.018318       136.5554 
 2037   0.0000       5.019970       136.6003 
 2038   0.0000       5.023609       136.6993 
 2039   0.0000       5.027170       136.7962 
 2040   0.0000       5.030477       136.8862 
 2041   0.0000       5.030738       136.8933 
 2042   0.0000       5.035130       137.0128 
 2043   0.0000       5.038872       137.1147 
 2044   0.0000       5.044928       137.2795 
 2045   0.0000       5.046235       137.3150 
 2046   0.0000       5.054245       137.5330 
 2047   0.0000       5.058813       137.6573 
 2048   0.0000       5.061285       137.7246 
 2049   0.0000       5.064108       137.8014 
 2050   0.0000       5.070070       137.9636 
 2051   0.0000       5.072973       138.0426 
 2052   0.0000       5.077426       138.1638 
 2053   0.0000       5.080366       138.2438 
 2054   0.0000       5.082082       138.2905 
 2055   0.0000       5.086146       138.4011 
 2056   0.0000       5.087608       138.4408 
 2057   0.0000       5.090258       138.5130 
 2058   0.0000       5.096633       138.6864 
 2059   0.0000       5.097372       138.7065 
 2060   0.0000       5.104747       138.9072 
 2061   0.0000       5.118945       139.2936 
 2062   0.0000       5.121365       139.3594 
 2063   0.0000       5.124827       139.4536 
 2064   0.0000       5.129685       139.5858 
 2065   0.0000       5.131736       139.6416 
 2066   0.0000       5.132239       139.6553 
 2067   0.0000       5.136464       139.7703 
 2068   0.0000       5.143016       139.9486 
 2069   0.0000       5.145233       140.0089 
 2070   0.0000       5.146767       140.0507 
 2071   0.0000       5.151100       140.1686 
 2072   0.0000       5.158807       140.3783 
 2073   0.0000       5.161202       140.4434 
 2074   0.0000       5.170029       140.6836 
 2075   0.0000       5.171011       140.7103 
 2076   0.0000       5.176713       140.8655 
 2077   0.0000       5.181890       141.0064 
 2078   0.0000       5.190144       141.2310 
 2079   0.0000       5.192985       141.3083 
 2080   0.0000       5.197766       141.4384 
 2081   0.0000       5.203886       141.6049 
 2082   0.0000       5.208367       141.7269 
 2083   0.0000       5.212285       141.8335 
 2084   0.0000       5.214659       141.8981 
 2085   0.0000       5.223529       142.1395 
 2086   0.0000       5.225656       142.1973 
 2087   0.0000       5.235149       142.4557 
 2088   0.0000       5.238292       142.5412 
 2089   0.0000       5.241308       142.6233 
 2090   0.0000       5.247120       142.7814 
 2091   0.0000       5.250254       142.8667 
 2092   0.0000       5.252570       142.9297 
 2093   0.0000       5.260939       143.1574 
 2094   0.0000       5.269533       143.3913 
 2095   0.0000       5.272417       143.4698 
 2096   0.0000       5.277998       143.6216 
 2097   0.0000       5.280500       143.6897 
 2098   0.0000       5.287925       143.8918 
 2099   0.0000       5.294198       144.0625 
 2100   0.0000       5.302590       144.2908 
 2101   0.0000       5.305815       144.3786 
 2102   0.0000       5.311011       144.5199 
 2103   0.0000       5.327302       144.9633 
 2104   0.0000       5.332847       145.1141 
 2105   0.0000       5.344957       145.4437 
 2106   0.0000       5.354313       145.6983 
 2107   0.0000       5.359674       145.8441 
 2108   0.0000       5.374037       146.2350 
 2109   0.0000       5.380756       146.4178 
 2110   0.0000       5.381905       146.4491 
 2111   0.0000       5.404238       147.0568 
 2112   0.0000       5.407873       147.1557 
 2113   0.0000       5.408079       147.1613 
 2114   0.0000       5.424332       147.6036 
 2115   0.0000       5.429967       147.7569 
 2116   0.0000       5.438271       147.9829 
 2117   0.0000       5.441981       148.0838 
 2118   0.0000       5.450283       148.3097 
 2119   0.0000       5.458479       148.5328 
 2120   0.0000       5.466414       148.7487 
 2121   0.0000       5.470167       148.8508 
 2122   0.0000       5.481790       149.1671 
 2123   0.0000       5.488950       149.3619 
 2124   0.0000       5.508725       149.9000 
 2125   0.0000       5.515190       150.0759 
 2126   0.0000       5.530454       150.4913 
 2127   0.0000       5.547668       150.9597 
 2128   0.0000       5.549269       151.0033 
 2129   0.0000       5.550837       151.0460 
 2130   0.0000       5.554438       151.1439 
 2131   0.0000       5.565707       151.4506 
 2132   0.0000       5.568627       151.5300 
 2133   0.0000       5.582015       151.8943 
 2134   0.0000       5.610459       152.6683 
 2135   0.0000       5.613877       152.7614 
 2136   0.0000       5.633597       153.2980 
 2137   0.0000       5.644846       153.6041 
 2138   0.0000       5.647949       153.6885 
 2139   0.0000       5.662369       154.0809 
 2140   0.0000       5.676847       154.4749 
 2141   0.0000       5.683911       154.6671 
 2142   0.0000       5.686116       154.7271 
 2143   0.0000       5.696603       155.0124 
 2144   0.0000       5.707080       155.2976 
 2145   0.0000       5.708586       155.3385 
 2146   0.0000       5.720444       155.6612 
 2147   0.0000       5.721965       155.7026 
 2148   0.0000       5.726748       155.8327 
 2149   0.0000       5.733030       156.0037 
 2150   0.0000       5.739628       156.1832 
 2151   0.0000       5.743796       156.2966 
 2152   0.0000       5.756459       156.6412 
 2153   0.0000       5.759251       156.7172 
 2154   0.0000       5.762235       156.7984 
 2155   0.0000       5.771376       157.0471 
 2156   0.0000       5.777698       157.2192 
 2157   0.0000       5.786099       157.4478 
 2158   0.0000       5.791146       157.5851 
 2159   0.0000       5.799656       157.8167 
 2160   0.0000       5.811976       158.1519 
 2161   0.0000       5.813244       158.1864 
 2162   0.0000       5.827961       158.5869 
 2163   0.0000       5.829506       158.6289 
 2164   0.0000       5.835977       158.8050 
 2165   0.0000       5.838625       158.8771 
 2166   0.0000       5.860116       159.4619 
 2167   0.0000       5.862776       159.5343 
 2168   0.0000       5.870529       159.7452 
 2169   0.0000       5.901838       160.5972 
 2170   0.0000       5.912630       160.8908 
 2171   0.0000       5.915014       160.9557 
 2172   0.0000       5.922184       161.1508 
 2173   0.0000       5.941982       161.6895 
 2174   0.0000       5.954026       162.0173 
 2175   0.0000       5.958481       162.1385 
 2176   0.0000       5.966335       162.3522 
 2177   0.0000       5.969679       162.4432 
 2178   0.0000       5.973454       162.5459 
 2179   0.0000       5.978608       162.6862 
 2180   0.0000       5.981667       162.7694 
 2181   0.0000       5.984294       162.8409 
 2182   0.0000       5.992331       163.0596 
 2183   0.0000       6.005273       163.4118 
 2184   0.0000       6.009782       163.5345 
 2185   0.0000       6.012235       163.6012 
 2186   0.0000       6.015919       163.7015 
 2187   0.0000       6.019001       163.7854 
 2188   0.0000       6.022161       163.8713 
 2189   0.0000       6.023076       163.8962 
 2190   0.0000       6.024926       163.9466 
 2191   0.0000       6.027398       164.0138 
 2192   0.0000       6.030617       164.1014 
 2193   0.0000       6.032824       164.1615 
 2194   0.0000       6.035588       164.2367 
 2195   0.0000       6.039999       164.3567 
 2196   0.0000       6.041563       164.3993 
 2197   0.0000       6.044288       164.4734 
 2198   0.0000       6.050641       164.6463 
 2199   0.0000       6.055932       164.7903 
 2200   0.0000       6.059006       164.8739 
 2201   0.0000       6.065853       165.0603 
 2202   0.0000       6.067910       165.1162 
 2203   0.0000       6.072121       165.2308 
 2204   0.0000       6.078517       165.4048 
 2205   0.0000       6.083269       165.5342 
 2206   0.0000       6.086747       165.6288 
 2207   0.0000       6.091118       165.7477 
 2208   0.0000       6.093970       165.8254 
 2209   0.0000       6.098633       165.9522 
 2210   0.0000       6.103861       166.0945 
 2211   0.0000       6.117821       166.4744 
 2212   0.0000       6.120321       166.5424 
 2213   0.0000       6.120986       166.5605 
 2214   0.0000       6.130681       166.8243 
 2215   0.0000       6.132447       166.8724 
 2216   0.0000       6.134818       166.9369 
 2217   0.0000       6.140293       167.0859 
 2218   0.0000       6.142657       167.1502 
 2219   0.0000       6.145401       167.2249 
 2220   0.0000       6.155401       167.4970 
 2221   0.0000       6.161414       167.6606 
 2222   0.0000       6.165699       167.7772 
 2223   0.0000       6.175167       168.0348 
 2224   0.0000       6.175972       168.0567 
 2225   0.0000       6.178925       168.1371 
 2226   0.0000       6.186059       168.3312 
 2227   0.0000       6.189181       168.4162 
 2228   0.0000       6.196001       168.6018 
 2229   0.0000       6.199503       168.6970 
 2230   0.0000       6.207886       168.9252 
 2231   0.0000       6.213131       169.0679 
 2232   0.0000       6.214926       169.1167 
 2233   0.0000       6.224971       169.3901 
 2234   0.0000       6.228612       169.4892 
 2235   0.0000       6.232980       169.6080 
 2236   0.0000       6.237896       169.7418 
 2237   0.0000       6.251220       170.1043 
 2238   0.0000       6.258024       170.2895 
 2239   0.0000       6.264319       170.4608 
 2240   0.0000       6.278393       170.8438 
 2241   0.0000       6.280422       170.8990 
 2242   0.0000       6.289038       171.1334 
 2243   0.0000       6.305735       171.5878 
 2244   0.0000       6.311704       171.7502 
 2245   0.0000       6.319512       171.9627 
 2246   0.0000       6.320355       171.9856 
 2247   0.0000       6.323266       172.0648 
 2248   0.0000       6.329992       172.2478 
 2249   0.0000       6.331773       172.2963 
 2250   0.0000       6.339794       172.5146 
 2251   0.0000       6.345658       172.6741 
 2252   0.0000       6.350304       172.8006 
 2253   0.0000       6.351936       172.8450 
 2254   0.0000       6.353405       172.8849 
 2255   0.0000       6.362940       173.1444 
 2256   0.0000       6.365711       173.2198 
 2257   0.0000       6.371016       173.3642 
 2258   0.0000       6.372258       173.3980 
 2259   0.0000       6.375714       173.4920 
 2260   0.0000       6.396465       174.0567 
 2261   0.0000       6.404407       174.2728 
 2262   0.0000       6.409855       174.4210 
 2263   0.0000       6.422752       174.7720 
 2264   0.0000       6.425404       174.8441 
 2265   0.0000       6.442523       175.3100 
 2266   0.0000       6.449659       175.5041 
 2267   0.0000       6.450785       175.5348 
 2268   0.0000       6.459330       175.7673 
 2269   0.0000       6.461036       175.8137 
 2270   0.0000       6.467192       175.9812 
 2271   0.0000       6.472390       176.1227 
 2272   0.0000       6.473947       176.1651 
 2273   0.0000       6.478889       176.2995 
 2274   0.0000       6.499935       176.8722 
 2275   0.0000       6.501194       176.9065 
 2276   0.0000       6.507815       177.0867 
 2277   0.0000       6.526597       177.5977 
 2278   0.0000       6.531037       177.7186 
 2279   0.0000       6.536249       177.8604 
 2280   0.0000       6.547436       178.1648 
 2281   0.0000       6.549329       178.2163 
 2282   0.0000       6.553479       178.3292 
 2283   0.0000       6.555280       178.3782 
 2284   0.0000       6.556494       178.4113 
 2285   0.0000       6.556828       178.4204 
 2286   0.0000       6.561699       178.5529 
 2287   0.0000       6.564728       178.6353 
 2288   0.0000       6.566409       178.6811 
 2289   0.0000       6.567669       178.7154 
 2290   0.0000       6.570927       178.8040 
 2291   0.0000       6.575627       178.9319 
 2292   0.0000       6.577285       178.9770 
 2293   0.0000       6.578222       179.0025 
 2294   0.0000       6.579022       179.0243 
 2295   0.0000       6.582327       179.1142 
 2296   0.0000       6.586237       179.2206 
 2297   0.0000       6.587598       179.2577 
 2298   0.0000       6.590467       179.3357 
 2299   0.0000       6.593637       179.4220 
 2300   0.0000       6.596001       179.4863 
 2301   0.0000       6.597782       179.5348 
 2302   0.0000       6.600180       179.6000 
 2303   0.0000       6.601552       179.6374 
 2304   0.0000       6.604947       179.7297 
 2305   0.0000       6.606554       179.7735 
 2306   0.0000       6.607669       179.8038 
 2307   0.0000       6.610289       179.8751 
 2308   0.0000       6.611722       179.9141 
 2309   0.0000       6.613706       179.9681 
 2310   0.0000       6.615215       180.0092 
 2311   0.0000       6.618116       180.0881 
 2312   0.0000       6.619371       180.1222 
 2313   0.0000       6.619817       180.1344 
 2314   0.0000       6.623144       180.2249 
 2315   0.0000       6.625338       180.2846 
 2316   0.0000       6.626655       180.3204 
 2317   0.0000       6.627602       180.3462 
 2318   0.0000       6.630334       180.4206 
 2319   0.0000       6.632303       180.4741 
 2320   0.0000       6.633783       180.5144 
 2321   0.0000       6.637110       180.6049 
 2322   0.0000       6.639582       180.6722 
 2323   0.0000       6.643506       180.7790 
 2324   0.0000       6.644666       180.8106 
 2325   0.0000       6.646680       180.8654 
 2326   0.0000       6.647706       180.8933 
 2327   0.0000       6.650969       180.9821 
 2328   0.0000       6.652276       181.0176 
 2329   0.0000       6.653446       181.0495 
 2330   0.0000       6.654189       181.0697 
 2331   0.0000       6.656289       181.1268 
 2332   0.0000       6.659457       181.2130 
 2333   0.0000       6.662434       181.2941 
 2334   0.0000       6.663613       181.3261 
 2335   0.0000       6.666209       181.3968 
 2336   0.0000       6.669890       181.4969 
 2337   0.0000       6.672096       181.5570 
 2338   0.0000       6.674564       181.6241 
 2339   0.0000       6.677157       181.6947 
 2340   0.0000       6.679606       181.7613 
 2341   0.0000       6.680307       181.7804 
 2342   0.0000       6.680788       181.7935 
 2343   0.0000       6.681448       181.8114 
 2344   0.0000       6.684141       181.8847 
 2345   0.0000       6.687094       181.9651 
 2346   0.0000       6.689033       182.0178 
 2347   0.0000       6.689927       182.0422 
 2348   0.0000       6.694716       182.1725 
 2349   0.0000       6.695291       182.1881 
 2350   0.0000       6.698083       182.2641 
 2351   0.0000       6.698469       182.2746 
 2352   0.0000       6.699478       182.3021 
 2353   0.0000       6.701205       182.3491 
 2354   0.0000       6.704015       182.4255 
 2355   0.0000       6.705057       182.4539 
 2356   0.0000       6.706303       182.4878 
 2357   0.0000       6.709757       182.5818 
 2358   0.0000       6.710911       182.6132 
 2359   0.0000       6.712703       182.6619 
 2360   0.0000       6.714745       182.7175 
 2361   0.0000       6.718833       182.8287 
 2362   0.0000       6.720118       182.8637 
 2363   0.0000       6.722703       182.9340 
 2364   0.0000       6.725982       183.0233 
 2365   0.0000       6.726927       183.0490 
 2366   0.0000       6.727646       183.0686 
 2367   0.0000       6.730736       183.1526 
 2368   0.0000       6.733794       183.2358 
 2369   0.0000       6.737276       183.3306 
 2370   0.0000       6.738100       183.3530 
 2371   0.0000       6.740769       183.4256 
 2372   0.0000       6.743628       183.5035 
 2373   0.0000       6.744501       183.5272 
 2374   0.0000       6.746345       183.5774 
 2375   0.0000       6.748461       183.6350 
 2376   0.0000       6.749942       183.6753 
 2377   0.0000       6.750453       183.6892 
 2378   0.0000       6.754002       183.7858 
 2379   0.0000       6.754522       183.7999 
 2380   0.0000       6.756349       183.8496 
 2381   0.0000       6.758815       183.9167 
 2382   0.0000       6.760138       183.9527 
 2383   0.0000       6.762740       184.0235 
 2384   0.0000       6.765317       184.0936 
 2385   0.0000       6.766112       184.1153 
 2386   0.0000       6.769050       184.1952 
 2387   0.0000       6.772576       184.2912 
 2388   0.0000       6.773168       184.3073 
 2389   0.0000       6.774873       184.3537 
 2390   0.0000       6.777708       184.4308 
 2391   0.0000       6.780130       184.4967 
 2392   0.0000       6.782730       184.5675 
 2393   0.0000       6.785149       184.6333 
 2394   0.0000       6.785860       184.6526 
 2395   0.0000       6.787306       184.6920 
 2396   0.0000       6.787481       184.6968 
 2397   0.0000       6.791249       184.7993 
 2398   0.0000       6.796730       184.9484 
 2399   0.0000       6.801001       185.0646 
 2400   0.0000       6.804462       185.1588 
 2401   0.0000       6.805013       185.1738 
 2402   0.0000       6.805436       185.1853 
 2403   0.0000       6.809455       185.2947 
 2404   0.0000       6.811343       185.3461 
 2405   0.0000       6.814885       185.4424 
 2406   0.0000       6.819189       185.5596 
 2407   0.0000       6.820461       185.5942 
 2408   0.0000       6.821550       185.6238 
 2409   0.0000       6.822524       185.6503 
 2410   0.0000       6.826364       185.7548 
 2411   0.0000       6.831746       185.9013 
 2412   0.0000       6.834219       185.9686 
 2413   0.0000       6.836832       186.0397 
 2414   0.0000       6.838998       186.0986 
 2415   0.0000       6.840526       186.1402 
 2416   0.0000       6.843335       186.2166 
 2417   0.0000       6.844402       186.2457 
 2418   0.0000       6.845544       186.2767 
 2419   0.0000       6.847238       186.3228 
 2420   0.0000       6.850782       186.4192 
 2421   0.0000       6.855100       186.5367 
 2422   0.0000       6.858480       186.6287 
 2423   0.0000       6.862653       186.7423 
 2424   0.0000       6.863996       186.7788 
 2425   0.0000       6.870544       186.9570 
 2426   0.0000       6.871429       186.9811 
 2427   0.0000       6.872680       187.0151 
 2428   0.0000       6.874171       187.0557 
 2429   0.0000       6.876336       187.1146 
 2430   0.0000       6.880732       187.2342 
 2431   0.0000       6.882319       187.2774 
 2432   0.0000       6.883814       187.3181 
 2433   0.0000       6.887099       187.4075 
 2434   0.0000       6.888449       187.4442 
 2435   0.0000       6.888867       187.4556 
 2436   0.0000       6.897017       187.6774 
 2437   0.0000       6.897916       187.7018 
 2438   0.0000       6.904996       187.8945 
 2439   0.0000       6.906377       187.9321 
 2440   0.0000       6.910993       188.0577 
 2441   0.0000       6.912572       188.1006 
 2442   0.0000       6.915927       188.1919 
 2443   0.0000       6.917363       188.2310 
 2444   0.0000       6.919466       188.2882 
 2445   0.0000       6.924331       188.4206 
 2446   0.0000       6.926614       188.4828 
 2447   0.0000       6.927249       188.5000 
 2448   0.0000       6.929502       188.5613 
 2449   0.0000       6.934631       188.7009 
 2450   0.0000       6.935791       188.7325 
 2451   0.0000       6.941029       188.8750 
 2452   0.0000       6.944668       188.9740 
 2453   0.0000       6.949920       189.1169 
 2454   0.0000       6.953773       189.2218 
 2455   0.0000       6.956621       189.2993 
 2456   0.0000       6.960311       189.3997 
 2457   0.0000       6.963124       189.4762 
 2458   0.0000       6.967866       189.6053 
 2459   0.0000       6.973975       189.7715 
 2460   0.0000       6.975857       189.8227 
 2461   0.0000       6.976989       189.8535 
 2462   0.0000       6.984978       190.0709 
 2463   0.0000       6.987433       190.1377 
 2464   0.0000       6.990244       190.2142 
 2465   0.0000       6.991754       190.2553 
 2466   0.0000       6.996739       190.3909 
 2467   0.0000       7.006044       190.6441 
 2468   0.0000       7.009836       190.7473 
 2469   0.0000       7.020402       191.0349 
 2470   0.0000       7.024846       191.1558 
 2471   0.0000       7.032835       191.3732 
 2472   0.0000       7.039209       191.5466 
 2473   0.0000       7.041767       191.6162 
 2474   0.0000       7.050378       191.8505 
 2475   0.0000       7.052836       191.9174 
 2476   0.0000       7.058153       192.0621 
 2477   0.0000       7.068340       192.3393 
 2478   0.0000       7.078159       192.6065 
 2479   0.0000       7.084459       192.7779 
 2480   0.0000       7.100038       193.2018 
 2481   0.0000       7.100422       193.2123 
 2482   0.0000       7.108856       193.4418 
 2483   0.0000       7.109791       193.4672 
 2484   0.0000       7.121789       193.7937 
 2485   0.0000       7.128216       193.9686 
 2486   0.0000       7.136601       194.1968 
 2487   0.0000       7.150981       194.5881 
 2488   0.0000       7.159733       194.8262 
 2489   0.0000       7.175014       195.2421 
 2490   0.0000       7.177889       195.3203 
 2491   0.0000       7.185760       195.5345 
 2492   0.0000       7.196935       195.8386 
 2493   0.0000       7.205031       196.0589 
 2494   0.0000       7.207762       196.1332 
 2495   0.0000       7.226080       196.6316 
 2496   0.0000       7.237882       196.9528 
 2497   0.0000       7.243404       197.1030 
 2498   0.0000       7.252184       197.3420 
 2499   0.0000       7.254307       197.3997 
 2500   0.0000       7.258925       197.5254 
 2501   0.0000       7.268149       197.7764 
 2502   0.0000       7.273066       197.9102 
 2503   0.0000       7.281649       198.1437 
 2504   0.0000       7.284911       198.2325 
 2505   0.0000       7.293486       198.4659 
 2506   0.0000       7.295015       198.5075 
 2507   0.0000       7.305595       198.7954 
 2508   0.0000       7.309073       198.8900 
 2509   0.0000       7.311393       198.9531 
 2510   0.0000       7.317589       199.1217 
 2511   0.0000       7.318475       199.1458 
 2512   0.0000       7.325282       199.3310 
 2513   0.0000       7.326983       199.3773 
 2514   0.0000       7.332942       199.5395 
 2515   0.0000       7.336380       199.6330 
 2516   0.0000       7.343545       199.8280 
 2517   0.0000       7.344587       199.8564 
 2518   0.0000       7.346087       199.8972 
 2519   0.0000       7.348698       199.9683 
 2520   0.0000       7.353693       200.1042 
 2521   0.0000       7.360870       200.2995 
 2522   0.0000       7.363509       200.3713 
 2523   0.0000       7.370701       200.5670 
 2524   0.0000       7.386176       200.9881 
 2525   0.0000       7.387371       201.0206 
 2526   0.0000       7.391781       201.1406 
 2527   0.0000       7.395617       201.2450 
 2528   0.0000       7.397206       201.2882 
 2529   0.0000       7.404446       201.4852 
 2530   0.0000       7.407472       201.5676 
 2531   0.0000       7.410455       201.6487 
 2532   0.0000       7.411730       201.6834 
 2533   0.0000       7.424540       202.0320 
 2534   0.0000       7.432717       202.2545 
 2535   0.0000       7.438662       202.4163 
 2536   0.0000       7.442425       202.5187 
 2537   0.0000       7.446124       202.6193 
 2538   0.0000       7.448134       202.6740 
 2539   0.0000       7.450296       202.7329 
 2540   0.0000       7.463008       203.0788 
 2541   0.0000       7.465311       203.1414 
 2542   0.0000       7.470209       203.2747 
 2543   0.0000       7.472897       203.3479 
 2544   0.0000       7.474474       203.3908 
 2545   0.0000       7.479378       203.5242 
 2546   0.0000       7.482966       203.6219 
 2547   0.0000       7.495110       203.9523 
 2548   0.0000       7.498154       204.0351 
 2549   0.0000       7.501700       204.1316 
 2550   0.0000       7.509202       204.3358 
 2551   0.0000       7.519464       204.6150 
 2552   0.0000       7.522613       204.7007 
 2553   0.0000       7.535699       205.0568 
 2554   0.0000       7.550309       205.4543 
 2555   0.0000       7.553634       205.5448 
 2556   0.0000       7.559178       205.6957 
 2557   0.0000       7.565878       205.8780 
 2558   0.0000       7.582206       206.3223 
 2559   0.0000       7.602272       206.8683 
 2560   0.0000       7.608593       207.0403 
 2561   0.0000       7.613152       207.1644 
 2562   0.0000       7.624013       207.4599 
 2563   0.0000       7.655531       208.3176 
 2564   0.0000       7.659936       208.4375 
 2565   0.0000       7.696886       209.4429 
 2566   0.0000       7.716313       209.9715 
 2567   0.0000       7.772267       211.4941 
 2568   0.0000       8.028657       218.4709 
 2569   0.0000       8.035372       218.6536 
 2570   0.0000       8.043602       218.8775 
 2571   0.0000       8.097250       220.3374 
 2572   0.0000       8.120885       220.9805 
 2573   0.0000       8.126457       221.1321 
 2574   0.0000       8.130240       221.2351 
 2575   0.0000       8.143991       221.6092 
 2576   0.0000       8.157119       221.9665 
 2577   0.0000       8.169985       222.3166 
 2578   0.0000       8.176265       222.4875 
 2579   0.0000       8.180720       222.6087 
 2580   0.0000       8.200148       223.1374 
 2581   0.0000       8.207428       223.3355 
 2582   0.0000       8.211044       223.4339 
 2583   0.0000       8.217854       223.6192 
 2584   0.0000       8.226536       223.8554 
 2585   0.0000       8.235545       224.1006 
 2586   0.0000       8.243357       224.3132 
 2587   0.0000       8.244753       224.3511 
 2588   0.0000       8.259826       224.7613 
 2589   0.0000       8.263546       224.8625 
 2590   0.0000       8.278484       225.2690 
 2591   0.0000       8.298604       225.8165 
 2592   0.0000       8.308522       226.0864 
 2593   0.0000       8.323493       226.4938 
 2594   0.0000       8.329341       226.6529 
 2595   0.0000       8.347682       227.1520 
 2596   0.0000       8.354910       227.3487 
 2597   0.0000       8.387816       228.2441 
 2598   0.0000       8.418714       229.0849 
 2599   0.0000       8.442534       229.7330 
 2600   0.0000      12.936533       352.0210 
 2601   0.0000      13.209388       359.4457 
 2602   0.0000      13.225560       359.8858 
 2603   0.0000      13.386565       364.2670 
 2604   0.0000      13.447707       365.9307 
 2605   0.0000      13.544907       368.5757 
 2606   0.0000      13.559074       368.9612 
 2607   0.0000      13.597660       370.0111 
 2608   0.0000      13.605150       370.2150 
 2609   0.0000      13.644786       371.2935 
 2610   0.0000      13.665802       371.8654 
 2611   0.0000      13.720135       373.3438 
 2612   0.0000      13.741856       373.9349 
 2613   0.0000      13.771628       374.7450 
 2614   0.0000      13.917606       378.7173 
 2615   0.0000      13.958675       379.8349 
 2616   0.0000      13.993529       380.7833 
 2617   0.0000      14.011907       381.2834 
 2618   0.0000      14.076889       383.0516 
 2619   0.0000      14.133444       384.5906 
 2620   0.0000      14.140869       384.7926 
 2621   0.0000      14.281245       388.6124 
 2622   0.0000      14.367525       390.9602 
 2623   0.0000      14.440782       392.9537 
 2624   0.0000      14.459555       393.4645 
 2625   0.0000      14.543172       395.7398 
 2626   0.0000      14.602974       397.3671 
 2627   0.0000      14.623431       397.9238 
 2628   0.0000      14.669471       399.1766 
 2629   0.0000      14.766189       401.8084 
 2630   0.0000      14.882558       404.9750 
 2631   0.0000      15.009383       408.4261 
 2632   0.0000      15.664583       426.2550 
 2633   0.0000      16.203344       440.9154 
 2634   0.0000      16.656891       453.2570 
 2635   0.0000      16.951583       461.2760 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.436736
   1 H :    0.167745
   2 H :    0.205658
   3 C :    0.167368
   4 H :    0.123325
   5 H :    0.098416
   6 C :   -0.313565
   7 H :    0.184067
   8 H :    0.122065
   9 C :   -0.126144
  10 H :    0.183415
  11 H :    0.198317
  12 O :   -0.504097
  13 H :    0.201967
  14 O :   -0.536174
  15 H :    0.241373
  16 O :   -0.476300
  17 H :    0.292138
  18 H :    0.181944
  19 O :   -0.576162
  20 H :    0.262892
  21 H :    0.263641
  22 O :   -0.541805
  23 H :    0.218564
  24 H :    0.314654
  25 O :   -0.574188
  26 H :    0.282961
  27 H :    0.258587
  28 O :   -0.593201
  29 H :    0.308625
  30 H :    0.289507
  31 O :   -0.572523
  32 H :    0.318611
  33 H :    0.250024
  34 O :   -0.557004
  35 H :    0.273872
  36 H :    0.248026
  37 O :   -0.640323
  38 H :    0.271945
  39 H :    0.336908
  40 O :   -0.610160
  41 H :    0.314992
  42 H :    0.300268
  43 O :   -0.632744
  44 H :    0.348277
  45 H :    0.288772
  46 O :   -0.487419
  47 H :    0.288443
  48 H :    0.250375
  49 O :   -0.530926
  50 H :    0.252891
  51 H :    0.280596
  52 O :   -0.596968
  53 H :    0.258005
  54 H :    0.364184
  55 O :   -0.703910
  56 H :    0.303449
  57 H :    0.360870
  58 O :   -0.531996
  59 H :    0.337442
  60 H :    0.275212
  61 O :   -0.604122
  62 H :    0.345181
  63 H :    0.242967
  64 O :   -0.621557
  65 H :    0.302430
  66 H :    0.312360
  67 O :   -0.592141
  68 H :    0.251686
  69 H :    0.327639
  70 O :   -0.492453
  71 H :    0.326363
  72 H :    0.202692
  73 O :   -0.569137
  74 H :    0.297454
  75 H :    0.250862
  76 O :   -0.542787
  77 H :    0.226954
  78 H :    0.309656
  79 O :   -0.730206
  80 H :    0.390837
  81 H :    0.303274
  82 O :   -0.610664
  83 H :    0.323799
  84 H :    0.311613
  85 O :   -0.419827
  86 H :    0.288750
  87 H :    0.149668
  88 O :   -0.599138
  89 H :    0.354902
  90 H :    0.251886
  91 O :   -0.630816
  92 H :    0.323855
  93 H :    0.302093
  94 O :   -0.450556
  95 H :    0.252448
  96 H :    0.240222
  97 O :   -0.636213
  98 H :    0.349165
  99 H :    0.266807
 100 O :   -0.481032
 101 H :    0.311848
 102 H :    0.200305
 103 O :   -0.478793
 104 H :    0.267393
 105 H :    0.226286
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.558146
   1 H :    0.156225
   2 H :    0.146500
   3 C :   -0.383380
   4 H :    0.140272
   5 H :    0.165730
   6 C :   -0.411256
   7 H :    0.176868
   8 H :    0.179859
   9 C :   -0.629993
  10 H :    0.166338
  11 H :    0.146616
  12 O :    0.316331
  13 H :   -0.024892
  14 O :    0.319067
  15 H :   -0.053582
  16 O :    0.235579
  17 H :   -0.099103
  18 H :   -0.084915
  19 O :    0.196487
  20 H :   -0.136430
  21 H :   -0.145758
  22 O :    0.319271
  23 H :   -0.134477
  24 H :   -0.117869
  25 O :    0.263237
  26 H :   -0.190907
  27 H :   -0.125107
  28 O :    0.232888
  29 H :   -0.070121
  30 H :   -0.102936
  31 O :    0.187094
  32 H :   -0.034250
  33 H :   -0.189636
  34 O :    0.189374
  35 H :   -0.143731
  36 H :   -0.198766
  37 O :    0.112397
  38 H :   -0.091116
  39 H :   -0.122546
  40 O :    0.204667
  41 H :   -0.072026
  42 H :   -0.087244
  43 O :    0.255617
  44 H :   -0.059613
  45 H :   -0.104791
  46 O :    0.290485
  47 H :   -0.071224
  48 H :   -0.110425
  49 O :    0.245822
  50 H :   -0.156934
  51 H :   -0.114321
  52 O :    0.169171
  53 H :   -0.096687
  54 H :   -0.049843
  55 O :    0.126362
  56 H :   -0.143512
  57 H :   -0.134937
  58 O :    0.350956
  59 H :   -0.043482
  60 H :   -0.130365
  61 O :    0.235447
  62 H :   -0.104359
  63 H :   -0.148219
  64 O :    0.165536
  65 H :   -0.090850
  66 H :   -0.136926
  67 O :    0.230404
  68 H :   -0.127008
  69 H :   -0.129873
  70 O :    0.258417
  71 H :   -0.039609
  72 H :   -0.147013
  73 O :    0.236400
  74 H :   -0.169613
  75 H :   -0.108545
  76 O :    0.296670
  77 H :   -0.277931
  78 H :   -0.097742
  79 O :    0.141697
  80 H :   -0.048244
  81 H :   -0.083551
  82 O :    0.232702
  83 H :   -0.061275
  84 H :   -0.060734
  85 O :    0.384411
  86 H :   -0.127028
  87 H :   -0.167471
  88 O :    0.245597
  89 H :   -0.045807
  90 H :   -0.205365
  91 O :    0.185440
  92 H :   -0.069764
  93 H :   -0.159058
  94 O :    0.312925
  95 H :   -0.094849
  96 H :   -0.074626
  97 O :    0.195918
  98 H :   -0.172344
  99 H :   -0.129538
 100 O :    0.307966
 101 H :   -0.015105
 102 H :   -0.179768
 103 O :    0.269760
 104 H :   -0.123681
 105 H :   -0.172282
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.594565  s :     2.594565
      pz      :     0.878445  p :     2.514213
      px      :     0.862089
      py      :     0.773679
      dz2     :     0.213772  d :     0.982409
      dxz     :     0.135095
      dyz     :     0.268210
      dx2y2   :     0.253209
      dxy     :     0.112123
      f0      :     0.062053  f :     0.466959
      f+1     :     0.052100
      f-1     :     0.103668
      f+2     :     0.069996
      f-2     :     0.067868
      f+3     :     0.047679
      f-3     :     0.063594
  1 H s       :     0.675629  s :     0.675629
      pz      :     0.034385  p :     0.141777
      px      :     0.072653
      py      :     0.034739
      dz2     :     0.003012  d :     0.026369
      dxz     :     0.007899
      dyz     :     0.000275
      dx2y2   :     0.007875
      dxy     :     0.007308
  2 H s       :     0.678255  s :     0.678255
      pz      :     0.046437  p :     0.148447
      px      :     0.042965
      py      :     0.059046
      dz2     :     0.005040  d :     0.026798
      dxz     :     0.002632
      dyz     :     0.008008
      dx2y2   :     0.005308
      dxy     :     0.005810
  3 C s       :     2.566453  s :     2.566453
      pz      :     0.877314  p :     2.600884
      px      :     0.862831
      py      :     0.860739
      dz2     :     0.235776  d :     0.858910
      dxz     :     0.175872
      dyz     :     0.172438
      dx2y2   :     0.159341
      dxy     :     0.115483
      f0      :     0.075857  f :     0.357134
      f+1     :     0.056703
      f-1     :     0.066624
      f+2     :     0.071157
      f-2     :     0.033877
      f+3     :     0.025200
      f-3     :     0.027715
  4 H s       :     0.663075  s :     0.663075
      pz      :     0.044683  p :     0.164360
      px      :     0.068336
      py      :     0.051341
      dz2     :     0.003067  d :     0.032293
      dxz     :     0.007849
      dyz     :     0.003001
      dx2y2   :     0.010024
      dxy     :     0.008351
  5 H s       :     0.646645  s :     0.646645
      pz      :     0.044359  p :     0.156201
      px      :     0.040918
      py      :     0.070924
      dz2     :     0.004515  d :     0.031424
      dxz     :     0.001490
      dyz     :     0.009540
      dx2y2   :     0.007029
      dxy     :     0.008850
  6 C s       :     2.578733  s :     2.578733
      pz      :     0.868453  p :     2.594864
      px      :     0.864616
      py      :     0.861795
      dz2     :     0.240353  d :     0.884040
      dxz     :     0.184189
      dyz     :     0.163150
      dx2y2   :     0.200950
      dxy     :     0.095399
      f0      :     0.066254  f :     0.353619
      f+1     :     0.067464
      f-1     :     0.067773
      f+2     :     0.068601
      f-2     :     0.031219
      f+3     :     0.035873
      f-3     :     0.016435
  7 H s       :     0.644645  s :     0.644645
      pz      :     0.037933  p :     0.150318
      px      :     0.038436
      py      :     0.073949
      dz2     :     0.003332  d :     0.028169
      dxz     :     0.000334
      dyz     :     0.008288
      dx2y2   :     0.007886
      dxy     :     0.008329
  8 H s       :     0.647907  s :     0.647907
      pz      :     0.036214  p :     0.144908
      px      :     0.070630
      py      :     0.038064
      dz2     :     0.003503  d :     0.027325
      dxz     :     0.007710
      dyz     :     0.000508
      dx2y2   :     0.008076
      dxy     :     0.007528
  9 C s       :     2.582386  s :     2.582386
      pz      :     0.843587  p :     2.530947
      px      :     0.845979
      py      :     0.841380
      dz2     :     0.267670  d :     1.044863
      dxz     :     0.205625
      dyz     :     0.202552
      dx2y2   :     0.271044
      dxy     :     0.097972
      f0      :     0.085845  f :     0.471797
      f+1     :     0.084995
      f-1     :     0.077584
      f+2     :     0.095281
      f-2     :     0.061520
      f+3     :     0.030038
      f-3     :     0.036533
 10 H s       :     0.672396  s :     0.672396
      pz      :     0.031456  p :     0.136064
      px      :     0.034536
      py      :     0.070072
      dz2     :     0.003319  d :     0.025202
      dxz     :     0.000384
      dyz     :     0.007019
      dx2y2   :     0.007242
      dxy     :     0.007238
 11 H s       :     0.673502  s :     0.673502
      pz      :     0.038148  p :     0.151581
      px      :     0.073439
      py      :     0.039994
      dz2     :     0.003276  d :     0.028301
      dxz     :     0.008237
      dyz     :     0.000416
      dx2y2   :     0.008687
      dxy     :     0.007685
 12 O s       :     3.091143  s :     3.091143
      pz      :     1.233767  p :     4.172662
      px      :     1.469292
      py      :     1.469603
      dz2     :     0.111662  d :     0.342142
      dxz     :     0.053783
      dyz     :     0.060969
      dx2y2   :     0.066647
      dxy     :     0.049081
      f0      :     0.013297  f :     0.077722
      f+1     :     0.012070
      f-1     :     0.010931
      f+2     :     0.013310
      f-2     :     0.012632
      f+3     :     0.010292
      f-3     :     0.005189
 13 H s       :     0.576405  s :     0.576405
      pz      :     0.158381  p :     0.352161
      px      :     0.094192
      py      :     0.099589
      dz2     :     0.030412  d :     0.096326
      dxz     :     0.029668
      dyz     :     0.030240
      dx2y2   :     0.003640
      dxy     :     0.002366
 14 O s       :     3.129136  s :     3.129136
      pz      :     1.506720  p :     4.188048
      px      :     1.290079
      py      :     1.391249
      dz2     :     0.046931  d :     0.296211
      dxz     :     0.029505
      dyz     :     0.063534
      dx2y2   :     0.089879
      dxy     :     0.066363
      f0      :     0.004781  f :     0.067538
      f+1     :     0.003418
      f-1     :     0.013622
      f+2     :     0.008851
      f-2     :     0.007820
      f+3     :     0.009542
      f-3     :     0.019504
 15 H s       :     0.581236  s :     0.581236
      pz      :     0.106806  p :     0.369394
      px      :     0.164647
      py      :     0.097940
      dz2     :     0.013083  d :     0.102952
      dxz     :     0.031041
      dyz     :     0.004945
      dx2y2   :     0.024871
      dxy     :     0.029012
 16 O s       :     3.193225  s :     3.193225
      pz      :     1.504492  p :     4.435436
      px      :     1.406401
      py      :     1.524542
      dz2     :     0.012903  d :     0.115576
      dxz     :     0.020575
      dyz     :     0.031493
      dx2y2   :     0.012183
      dxy     :     0.038423
      f0      :     0.001858  f :     0.020185
      f+1     :     0.002605
      f-1     :     0.002445
      f+2     :     0.000971
      f-2     :     0.006125
      f+3     :     0.003118
      f-3     :     0.003062
 17 H s       :     0.600114  s :     0.600114
      pz      :     0.146387  p :     0.402271
      px      :     0.119123
      py      :     0.136761
      dz2     :     0.025117  d :     0.096717
      dxz     :     0.019195
      dyz     :     0.018177
      dx2y2   :     0.016057
      dxy     :     0.018171
 18 H s       :     0.627063  s :     0.627063
      pz      :     0.098603  p :     0.363360
      px      :     0.120450
      py      :     0.144307
      dz2     :     0.013191  d :     0.094492
      dxz     :     0.014750
      dyz     :     0.015772
      dx2y2   :     0.026286
      dxy     :     0.024493
 19 O s       :     3.202746  s :     3.202746
      pz      :     1.559848  p :     4.470291
      px      :     1.334711
      py      :     1.575732
      dz2     :     0.024507  d :     0.111163
      dxz     :     0.021045
      dyz     :     0.019298
      dx2y2   :     0.013795
      dxy     :     0.032518
      f0      :     0.001498  f :     0.019314
      f+1     :     0.002934
      f-1     :     0.002112
      f+2     :     0.001910
      f-2     :     0.004680
      f+3     :     0.001004
      f-3     :     0.005177
 20 H s       :     0.605327  s :     0.605327
      pz      :     0.186505  p :     0.434553
      px      :     0.118295
      py      :     0.129753
      dz2     :     0.026251  d :     0.096550
      dxz     :     0.020597
      dyz     :     0.016010
      dx2y2   :     0.015425
      dxy     :     0.018267
 21 H s       :     0.593470  s :     0.593470
      pz      :     0.100529  p :     0.457536
      px      :     0.185239
      py      :     0.171767
      dz2     :     0.008516  d :     0.094752
      dxz     :     0.022797
      dyz     :     0.009442
      dx2y2   :     0.027473
      dxy     :     0.026525
 22 O s       :     3.164551  s :     3.164551
      pz      :     1.458008  p :     4.367797
      px      :     1.457086
      py      :     1.452703
      dz2     :     0.019841  d :     0.125619
      dxz     :     0.030442
      dyz     :     0.022285
      dx2y2   :     0.009935
      dxy     :     0.043115
      f0      :     0.004269  f :     0.022763
      f+1     :     0.004100
      f-1     :     0.003539
      f+2     :     0.000568
      f-2     :     0.005653
      f+3     :     0.002527
      f-3     :     0.002106
 23 H s       :     0.621437  s :     0.621437
      pz      :     0.174638  p :     0.405430
      px      :     0.116357
      py      :     0.114435
      dz2     :     0.036523  d :     0.107610
      dxz     :     0.026279
      dyz     :     0.025199
      dx2y2   :     0.010720
      dxy     :     0.008889
 24 H s       :     0.592841  s :     0.592841
      pz      :     0.113622  p :     0.426565
      px      :     0.155358
      py      :     0.157585
      dz2     :     0.009984  d :     0.098463
      dxz     :     0.016666
      dyz     :     0.019156
      dx2y2   :     0.031611
      dxy     :     0.021045
 25 O s       :     3.178735  s :     3.178735
      pz      :     1.555465  p :     4.450756
      px      :     1.292189
      py      :     1.603101
      dz2     :     0.008433  d :     0.090136
      dxz     :     0.034118
      dyz     :     0.010009
      dx2y2   :     0.016693
      dxy     :     0.020883
      f0      :     0.002289  f :     0.017136
      f+1     :     0.001173
      f-1     :     0.000744
      f+2     :     0.003981
      f-2     :     0.004867
      f+3     :     0.001734
      f-3     :     0.002349
 26 H s       :     0.618115  s :     0.618115
      pz      :     0.150183  p :     0.467527
      px      :     0.146217
      py      :     0.171126
      dz2     :     0.020771  d :     0.105265
      dxz     :     0.022726
      dyz     :     0.015956
      dx2y2   :     0.024550
      dxy     :     0.021262
 27 H s       :     0.628962  s :     0.628962
      pz      :     0.130123  p :     0.396780
      px      :     0.151398
      py      :     0.115260
      dz2     :     0.014359  d :     0.099364
      dxz     :     0.030335
      dyz     :     0.005715
      dx2y2   :     0.019570
      dxy     :     0.029384
 28 O s       :     3.181964  s :     3.181964
      pz      :     1.566378  p :     4.445786
      px      :     1.463790
      py      :     1.415618
      dz2     :     0.010383  d :     0.117149
      dxz     :     0.029637
      dyz     :     0.034742
      dx2y2   :     0.022131
      dxy     :     0.020255
      f0      :     0.002436  f :     0.022213
      f+1     :     0.001190
      f-1     :     0.001624
      f+2     :     0.005294
      f-2     :     0.006448
      f+3     :     0.001807
      f-3     :     0.003415
 29 H s       :     0.605677  s :     0.605677
      pz      :     0.125812  p :     0.375020
      px      :     0.158629
      py      :     0.090579
      dz2     :     0.015123  d :     0.089423
      dxz     :     0.023299
      dyz     :     0.010022
      dx2y2   :     0.023426
      dxy     :     0.017553
 30 H s       :     0.611933  s :     0.611933
      pz      :     0.125258  p :     0.392435
      px      :     0.092430
      py      :     0.174746
      dz2     :     0.015104  d :     0.098568
      dxz     :     0.007597
      dyz     :     0.028941
      dx2y2   :     0.024855
      dxy     :     0.022070
 31 O s       :     3.216743  s :     3.216743
      pz      :     1.684938  p :     4.513518
      px      :     1.441640
      py      :     1.386939
      dz2     :     0.011277  d :     0.065426
      dxz     :     0.002929
      dyz     :     0.002815
      dx2y2   :     0.038690
      dxy     :     0.009716
      f0      :     0.001211  f :     0.017220
      f+1     :     0.001685
      f-1     :     0.001556
      f+2     :     0.000880
      f-2     :     0.000486
      f+3     :     0.005005
      f-3     :     0.006396
 32 H s       :     0.607964  s :     0.607964
      pz      :     0.102755  p :     0.338768
      px      :     0.075477
      py      :     0.160536
      dz2     :     0.008459  d :     0.087518
      dxz     :     0.000621
      dyz     :     0.029683
      dx2y2   :     0.024890
      dxy     :     0.023865
 33 H s       :     0.638021  s :     0.638021
      pz      :     0.130130  p :     0.442213
      px      :     0.210489
      py      :     0.101594
      dz2     :     0.009290  d :     0.109402
      dxz     :     0.039163
      dyz     :     0.001377
      dx2y2   :     0.029449
      dxy     :     0.030123
 34 O s       :     3.203023  s :     3.203023
      pz      :     1.488467  p :     4.500078
      px      :     1.426633
      py      :     1.584978
      dz2     :     0.019164  d :     0.089919
      dxz     :     0.010209
      dyz     :     0.021443
      dx2y2   :     0.033791
      dxy     :     0.005311
      f0      :     0.000924  f :     0.017605
      f+1     :     0.003076
      f-1     :     0.004555
      f+2     :     0.003230
      f-2     :     0.000493
      f+3     :     0.004388
      f-3     :     0.000938
 35 H s       :     0.628777  s :     0.628777
      pz      :     0.172527  p :     0.413804
      px      :     0.092107
      py      :     0.149170
      dz2     :     0.033377  d :     0.101150
      dxz     :     0.020015
      dyz     :     0.026727
      dx2y2   :     0.011422
      dxy     :     0.009610
 36 H s       :     0.598200  s :     0.598200
      pz      :     0.094617  p :     0.501352
      px      :     0.301964
      py      :     0.104771
      dz2     :     0.010279  d :     0.099214
      dxz     :     0.028562
      dyz     :     0.001196
      dx2y2   :     0.027318
      dxy     :     0.031860
 37 O s       :     3.240683  s :     3.240683
      pz      :     1.532065  p :     4.534459
      px      :     1.509169
      py      :     1.493225
      dz2     :     0.010830  d :     0.093549
      dxz     :     0.020942
      dyz     :     0.031850
      dx2y2   :     0.011118
      dxy     :     0.018809
      f0      :     0.002659  f :     0.018912
      f+1     :     0.001851
      f-1     :     0.004005
      f+2     :     0.002157
      f-2     :     0.005419
      f+3     :     0.000690
      f-3     :     0.002131
 38 H s       :     0.605550  s :     0.605550
      pz      :     0.138364  p :     0.394633
      px      :     0.144973
      py      :     0.111296
      dz2     :     0.015092  d :     0.090933
      dxz     :     0.021404
      dyz     :     0.014882
      dx2y2   :     0.022708
      dxy     :     0.016847
 39 H s       :     0.583951  s :     0.583951
      pz      :     0.209807  p :     0.447310
      px      :     0.099227
      py      :     0.138276
      dz2     :     0.025180  d :     0.091286
      dxz     :     0.017133
      dyz     :     0.023206
      dx2y2   :     0.014128
      dxy     :     0.011639
 40 O s       :     3.201810  s :     3.201810
      pz      :     1.316926  p :     4.503217
      px      :     1.675402
      py      :     1.510889
      dz2     :     0.022479  d :     0.074928
      dxz     :     0.003785
      dyz     :     0.028919
      dx2y2   :     0.007750
      dxy     :     0.011995
      f0      :     0.003847  f :     0.015377
      f+1     :     0.001037
      f-1     :     0.003644
      f+2     :     0.003725
      f-2     :     0.000843
      f+3     :     0.001340
      f-3     :     0.000941
 41 H s       :     0.615043  s :     0.615043
      pz      :     0.156883  p :     0.362033
      px      :     0.109119
      py      :     0.096031
      dz2     :     0.029766  d :     0.094950
      dxz     :     0.031449
      dyz     :     0.029399
      dx2y2   :     0.001743
      dxy     :     0.002592
 42 H s       :     0.624606  s :     0.624606
      pz      :     0.096939  p :     0.367334
      px      :     0.112349
      py      :     0.158047
      dz2     :     0.019744  d :     0.095304
      dxz     :     0.012546
      dyz     :     0.022755
      dx2y2   :     0.018518
      dxy     :     0.021740
 43 O s       :     3.193321  s :     3.193321
      pz      :     1.401523  p :     4.443372
      px      :     1.513690
      py      :     1.528159
      dz2     :     0.004215  d :     0.089605
      dxz     :     0.029345
      dyz     :     0.028962
      dx2y2   :     0.007077
      dxy     :     0.020006
      f0      :     0.002433  f :     0.018084
      f+1     :     0.002683
      f-1     :     0.000577
      f+2     :     0.003242
      f-2     :     0.005751
      f+3     :     0.001282
      f-3     :     0.002116
 44 H s       :     0.607605  s :     0.607605
      pz      :     0.111358  p :     0.356825
      px      :     0.142181
      py      :     0.103286
      dz2     :     0.022354  d :     0.095183
      dxz     :     0.023105
      dyz     :     0.014381
      dx2y2   :     0.017348
      dxy     :     0.017996
 45 H s       :     0.615235  s :     0.615235
      pz      :     0.122970  p :     0.385441
      px      :     0.137141
      py      :     0.125330
      dz2     :     0.025671  d :     0.104115
      dxz     :     0.023281
      dyz     :     0.018172
      dx2y2   :     0.018607
      dxy     :     0.018384
 46 O s       :     3.185964  s :     3.185964
      pz      :     1.315454  p :     4.410068
      px      :     1.500808
      py      :     1.593807
      dz2     :     0.030160  d :     0.094122
      dxz     :     0.016490
      dyz     :     0.012577
      dx2y2   :     0.005071
      dxy     :     0.029823
      f0      :     0.004753  f :     0.019360
      f+1     :     0.002198
      f-1     :     0.003538
      f+2     :     0.000612
      f-2     :     0.004017
      f+3     :     0.001274
      f-3     :     0.002968
 47 H s       :     0.610192  s :     0.610192
      pz      :     0.156662  p :     0.362892
      px      :     0.096147
      py      :     0.110084
      dz2     :     0.030221  d :     0.098139
      dxz     :     0.031399
      dyz     :     0.032414
      dx2y2   :     0.002453
      dxy     :     0.001652
 48 H s       :     0.628923  s :     0.628923
      pz      :     0.095402  p :     0.378984
      px      :     0.149490
      py      :     0.134092
      dz2     :     0.020720  d :     0.102518
      dxz     :     0.019159
      dyz     :     0.014649
      dx2y2   :     0.026267
      dxy     :     0.021724
 49 O s       :     3.197722  s :     3.197722
      pz      :     1.593971  p :     4.469840
      px      :     1.319913
      py      :     1.555956
      dz2     :     0.007673  d :     0.068613
      dxz     :     0.013412
      dyz     :     0.008443
      dx2y2   :     0.012748
      dxy     :     0.026337
      f0      :     0.000840  f :     0.018003
      f+1     :     0.002086
      f-1     :     0.001644
      f+2     :     0.001034
      f-2     :     0.004804
      f+3     :     0.002078
      f-3     :     0.005517
 50 H s       :     0.637723  s :     0.637723
      pz      :     0.122146  p :     0.410647
      px      :     0.144406
      py      :     0.144095
      dz2     :     0.008514  d :     0.108565
      dxz     :     0.029458
      dyz     :     0.009276
      dx2y2   :     0.030414
      dxy     :     0.030902
 51 H s       :     0.619836  s :     0.619836
      pz      :     0.139335  p :     0.396111
      px      :     0.118486
      py      :     0.138290
      dz2     :     0.022316  d :     0.098375
      dxz     :     0.017196
      dyz     :     0.018213
      dx2y2   :     0.021336
      dxy     :     0.019314
 52 O s       :     3.225874  s :     3.225874
      pz      :     1.603593  p :     4.494216
      px      :     1.508111
      py      :     1.382512
      dz2     :     0.008899  d :     0.091906
      dxz     :     0.012828
      dyz     :     0.019345
      dx2y2   :     0.018094
      dxy     :     0.032741
      f0      :     0.001557  f :     0.018832
      f+1     :     0.001283
      f-1     :     0.002151
      f+2     :     0.001429
      f-2     :     0.003924
      f+3     :     0.004149
      f-3     :     0.004340
 53 H s       :     0.617964  s :     0.617964
      pz      :     0.129986  p :     0.386377
      px      :     0.112938
      py      :     0.143453
      dz2     :     0.019083  d :     0.092345
      dxz     :     0.012388
      dyz     :     0.020641
      dx2y2   :     0.017435
      dxy     :     0.022798
 54 H s       :     0.603901  s :     0.603901
      pz      :     0.097117  p :     0.352915
      px      :     0.147812
      py      :     0.107986
      dz2     :     0.009555  d :     0.093026
      dxz     :     0.017344
      dyz     :     0.013582
      dx2y2   :     0.027960
      dxy     :     0.024585
 55 O s       :     3.221125  s :     3.221125
      pz      :     1.292564  p :     4.554874
      px      :     1.636098
      py      :     1.626212
      dz2     :     0.028928  d :     0.082212
      dxz     :     0.017298
      dyz     :     0.023700
      dx2y2   :     0.004875
      dxy     :     0.007411
      f0      :     0.002198  f :     0.015427
      f+1     :     0.003248
      f-1     :     0.004540
      f+2     :     0.000185
      f-2     :     0.004187
      f+3     :     0.000608
      f-3     :     0.000462
 56 H s       :     0.631235  s :     0.631235
      pz      :     0.182763  p :     0.415806
      px      :     0.115556
      py      :     0.117486
      dz2     :     0.028148  d :     0.096471
      dxz     :     0.030411
      dyz     :     0.030294
      dx2y2   :     0.004404
      dxy     :     0.003216
 57 H s       :     0.586123  s :     0.586123
      pz      :     0.162000  p :     0.461859
      px      :     0.143854
      py      :     0.156006
      dz2     :     0.019739  d :     0.086954
      dxz     :     0.019339
      dyz     :     0.020534
      dx2y2   :     0.014394
      dxy     :     0.012949
 58 O s       :     3.160003  s :     3.160003
      pz      :     1.371551  p :     4.362491
      px      :     1.435733
      py      :     1.555208
      dz2     :     0.013285  d :     0.103773
      dxz     :     0.031795
      dyz     :     0.014440
      dx2y2   :     0.033118
      dxy     :     0.011135
      f0      :     0.002190  f :     0.022776
      f+1     :     0.006652
      f-1     :     0.000313
      f+2     :     0.003042
      f-2     :     0.004567
      f+3     :     0.005040
      f-3     :     0.000972
 59 H s       :     0.601900  s :     0.601900
      pz      :     0.124191  p :     0.348665
      px      :     0.128023
      py      :     0.096451
      dz2     :     0.025119  d :     0.092917
      dxz     :     0.025788
      dyz     :     0.017792
      dx2y2   :     0.011798
      dxy     :     0.012421
 60 H s       :     0.628254  s :     0.628254
      pz      :     0.119358  p :     0.394503
      px      :     0.130240
      py      :     0.144905
      dz2     :     0.025528  d :     0.107608
      dxz     :     0.021277
      dyz     :     0.019262
      dx2y2   :     0.021953
      dxy     :     0.019587
 61 O s       :     3.193165  s :     3.193165
      pz      :     1.594936  p :     4.493142
      px      :     1.368602
      py      :     1.529604
      dz2     :     0.005034  d :     0.060917
      dxz     :     0.009261
      dyz     :     0.009714
      dx2y2   :     0.008268
      dxy     :     0.028641
      f0      :     0.001666  f :     0.017328
      f+1     :     0.001913
      f-1     :     0.000538
      f+2     :     0.000466
      f-2     :     0.004122
      f+3     :     0.003978
      f-3     :     0.004644
 62 H s       :     0.613504  s :     0.613504
      pz      :     0.126733  p :     0.387707
      px      :     0.109093
      py      :     0.151882
      dz2     :     0.019138  d :     0.103148
      dxz     :     0.015009
      dyz     :     0.021049
      dx2y2   :     0.025864
      dxy     :     0.022088
 63 H s       :     0.623546  s :     0.623546
      pz      :     0.117687  p :     0.419405
      px      :     0.157313
      py      :     0.144405
      dz2     :     0.012705  d :     0.105267
      dxz     :     0.022688
      dyz     :     0.013102
      dx2y2   :     0.028756
      dxy     :     0.028016
 64 O s       :     3.223711  s :     3.223711
      pz      :     1.459123  p :     4.527237
      px      :     1.444352
      py      :     1.623763
      dz2     :     0.012893  d :     0.067542
      dxz     :     0.014504
      dyz     :     0.020081
      dx2y2   :     0.017673
      dxy     :     0.002392
      f0      :     0.001723  f :     0.015974
      f+1     :     0.001145
      f-1     :     0.004592
      f+2     :     0.003391
      f-2     :     0.001117
      f+3     :     0.002643
      f-3     :     0.001363
 65 H s       :     0.630235  s :     0.630235
      pz      :     0.092743  p :     0.366571
      px      :     0.166408
      py      :     0.107420
      dz2     :     0.014228  d :     0.094044
      dxz     :     0.023931
      dyz     :     0.005018
      dx2y2   :     0.023595
      dxy     :     0.027272
 66 H s       :     0.607388  s :     0.607388
      pz      :     0.191919  p :     0.436139
      px      :     0.087711
      py      :     0.156509
      dz2     :     0.029989  d :     0.093398
      dxz     :     0.018287
      dyz     :     0.026494
      dx2y2   :     0.010399
      dxy     :     0.008228
 67 O s       :     3.189496  s :     3.189496
      pz      :     1.407711  p :     4.495121
      px      :     1.531118
      py      :     1.556293
      dz2     :     0.032104  d :     0.067928
      dxz     :     0.004176
      dyz     :     0.008659
      dx2y2   :     0.004554
      dxy     :     0.018435
      f0      :     0.006559  f :     0.017051
      f+1     :     0.002637
      f-1     :     0.001979
      f+2     :     0.000510
      f-2     :     0.000983
      f+3     :     0.001406
      f-3     :     0.002978
 68 H s       :     0.626334  s :     0.626334
      pz      :     0.088277  p :     0.399091
      px      :     0.158645
      py      :     0.152169
      dz2     :     0.011752  d :     0.101583
      dxz     :     0.016097
      dyz     :     0.012536
      dx2y2   :     0.035710
      dxy     :     0.025489
 69 H s       :     0.626109  s :     0.626109
      pz      :     0.181166  p :     0.397720
      px      :     0.106950
      py      :     0.109604
      dz2     :     0.035502  d :     0.106044
      dxz     :     0.034026
      dyz     :     0.034397
      dx2y2   :     0.000835
      dxy     :     0.001283
 70 O s       :     3.174075  s :     3.174075
      pz      :     1.454017  p :     4.428392
      px      :     1.666922
      py      :     1.307453
      dz2     :     0.021721  d :     0.117587
      dxz     :     0.008464
      dyz     :     0.061054
      dx2y2   :     0.023391
      dxy     :     0.002956
      f0      :     0.003098  f :     0.021530
      f+1     :     0.001105
      f-1     :     0.007991
      f+2     :     0.005938
      f-2     :     0.001070
      f+3     :     0.001261
      f-3     :     0.001067
 71 H s       :     0.593030  s :     0.593030
      pz      :     0.113744  p :     0.351899
      px      :     0.105685
      py      :     0.132471
      dz2     :     0.014059  d :     0.094680
      dxz     :     0.008168
      dyz     :     0.029616
      dx2y2   :     0.017413
      dxy     :     0.025424
 72 H s       :     0.619909  s :     0.619909
      pz      :     0.176731  p :     0.421583
      px      :     0.121687
      py      :     0.123165
      dz2     :     0.030664  d :     0.105521
      dxz     :     0.022513
      dyz     :     0.024333
      dx2y2   :     0.012025
      dxy     :     0.015986
 73 O s       :     3.194780  s :     3.194780
      pz      :     1.352812  p :     4.475181
      px      :     1.482505
      py      :     1.639863
      dz2     :     0.015523  d :     0.076497
      dxz     :     0.024706
      dyz     :     0.019625
      dx2y2   :     0.014718
      dxy     :     0.001925
      f0      :     0.003125  f :     0.017142
      f+1     :     0.001547
      f-1     :     0.003918
      f+2     :     0.004539
      f-2     :     0.001694
      f+3     :     0.001863
      f-3     :     0.000457
 74 H s       :     0.617876  s :     0.617876
      pz      :     0.190870  p :     0.450470
      px      :     0.102019
      py      :     0.157581
      dz2     :     0.030443  d :     0.101267
      dxz     :     0.027076
      dyz     :     0.029682
      dx2y2   :     0.007755
      dxy     :     0.006311
 75 H s       :     0.634541  s :     0.634541
      pz      :     0.097842  p :     0.375329
      px      :     0.164592
      py      :     0.112895
      dz2     :     0.020248  d :     0.098675
      dxz     :     0.022976
      dyz     :     0.011041
      dx2y2   :     0.020635
      dxy     :     0.023774
 76 O s       :     3.158323  s :     3.158323
      pz      :     1.621509  p :     4.456377
      px      :     1.338504
      py      :     1.496364
      dz2     :     0.009618  d :     0.071172
      dxz     :     0.009260
      dyz     :     0.005695
      dx2y2   :     0.024300
      dxy     :     0.022299
      f0      :     0.001726  f :     0.017458
      f+1     :     0.000903
      f-1     :     0.000859
      f+2     :     0.002335
      f-2     :     0.002265
      f+3     :     0.005756
      f-3     :     0.003615
 77 H s       :     0.640722  s :     0.640722
      pz      :     0.150311  p :     0.514703
      px      :     0.222922
      py      :     0.141471
      dz2     :     0.011874  d :     0.122505
      dxz     :     0.041843
      dyz     :     0.003480
      dx2y2   :     0.024971
      dxy     :     0.040338
 78 H s       :     0.614910  s :     0.614910
      pz      :     0.124742  p :     0.379948
      px      :     0.092990
      py      :     0.162216
      dz2     :     0.013904  d :     0.102884
      dxz     :     0.010505
      dyz     :     0.025561
      dx2y2   :     0.031568
      dxy     :     0.021346
 79 O s       :     3.232829  s :     3.232829
      pz      :     1.543793  p :     4.516184
      px      :     1.669296
      py      :     1.303096
      dz2     :     0.009788  d :     0.093726
      dxz     :     0.008726
      dyz     :     0.036411
      dx2y2   :     0.025204
      dxy     :     0.013598
      f0      :     0.002022  f :     0.015564
      f+1     :     0.000536
      f-1     :     0.004237
      f+2     :     0.003302
      f-2     :     0.001243
      f+3     :     0.001769
      f-3     :     0.002454
 80 H s       :     0.543622  s :     0.543622
      pz      :     0.163423  p :     0.424153
      px      :     0.107316
      py      :     0.153414
      dz2     :     0.019359  d :     0.080468
      dxz     :     0.014656
      dyz     :     0.022460
      dx2y2   :     0.010722
      dxy     :     0.013271
 81 H s       :     0.625737  s :     0.625737
      pz      :     0.106290  p :     0.364460
      px      :     0.109199
      py      :     0.148972
      dz2     :     0.009669  d :     0.093354
      dxz     :     0.004277
      dyz     :     0.028711
      dx2y2   :     0.022219
      dxy     :     0.028478
 82 O s       :     3.213716  s :     3.213716
      pz      :     1.614612  p :     4.445422
      px      :     1.361504
      py      :     1.469307
      dz2     :     0.014645  d :     0.088562
      dxz     :     0.020117
      dyz     :     0.009269
      dx2y2   :     0.030280
      dxy     :     0.014252
      f0      :     0.001798  f :     0.019597
      f+1     :     0.001766
      f-1     :     0.001320
      f+2     :     0.003106
      f-2     :     0.001766
      f+3     :     0.006271
      f-3     :     0.003571
 83 H s       :     0.598682  s :     0.598682
      pz      :     0.110393  p :     0.365581
      px      :     0.160354
      py      :     0.094834
      dz2     :     0.010924  d :     0.097013
      dxz     :     0.032116
      dyz     :     0.001855
      dx2y2   :     0.021941
      dxy     :     0.030176
 84 H s       :     0.601357  s :     0.601357
      pz      :     0.113008  p :     0.363755
      px      :     0.084060
      py      :     0.166687
      dz2     :     0.011674  d :     0.095623
      dxz     :     0.005303
      dyz     :     0.028264
      dx2y2   :     0.028888
      dxy     :     0.021493
 85 O s       :     3.143033  s :     3.143033
      pz      :     1.485474  p :     4.365630
      px      :     1.514891
      py      :     1.365265
      dz2     :     0.014430  d :     0.090432
      dxz     :     0.026691
      dyz     :     0.010161
      dx2y2   :     0.027025
      dxy     :     0.012125
      f0      :     0.000512  f :     0.016493
      f+1     :     0.003005
      f-1     :     0.003612
      f+2     :     0.002508
      f-2     :     0.001850
      f+3     :     0.001067
      f-3     :     0.003938
 86 H s       :     0.624795  s :     0.624795
      pz      :     0.163773  p :     0.394620
      px      :     0.141421
      py      :     0.089427
      dz2     :     0.034383  d :     0.107613
      dxz     :     0.026364
      dyz     :     0.018729
      dx2y2   :     0.016464
      dxy     :     0.011673
 87 H s       :     0.648824  s :     0.648824
      pz      :     0.109907  p :     0.407648
      px      :     0.116908
      py      :     0.180833
      dz2     :     0.008559  d :     0.110999
      dxz     :     0.001658
      dyz     :     0.035197
      dx2y2   :     0.028983
      dxy     :     0.036602
 88 O s       :     3.192965  s :     3.192965
      pz      :     1.453794  p :     4.464663
      px      :     1.406909
      py      :     1.603961
      dz2     :     0.031757  d :     0.078683
      dxz     :     0.012200
      dyz     :     0.009986
      dx2y2   :     0.010108
      dxy     :     0.014632
      f0      :     0.005564  f :     0.018092
      f+1     :     0.005157
      f-1     :     0.001836
      f+2     :     0.000441
      f-2     :     0.000682
      f+3     :     0.001410
      f-3     :     0.003003
 89 H s       :     0.600324  s :     0.600324
      pz      :     0.083646  p :     0.352667
      px      :     0.154160
      py      :     0.114860
      dz2     :     0.007877  d :     0.092816
      dxz     :     0.023314
      dyz     :     0.005305
      dx2y2   :     0.029430
      dxy     :     0.026890
 90 H s       :     0.636944  s :     0.636944
      pz      :     0.222505  p :     0.458403
      px      :     0.109207
      py      :     0.126690
      dz2     :     0.037852  d :     0.110018
      dxz     :     0.029210
      dyz     :     0.035263
      dx2y2   :     0.003837
      dxy     :     0.003856
 91 O s       :     3.207864  s :     3.207864
      pz      :     1.631574  p :     4.511967
      px      :     1.552883
      py      :     1.327510
      dz2     :     0.007332  d :     0.077143
      dxz     :     0.010780
      dyz     :     0.014126
      dx2y2   :     0.024758
      dxy     :     0.020147
      f0      :     0.001368  f :     0.017586
      f+1     :     0.000831
      f-1     :     0.002249
      f+2     :     0.001929
      f-2     :     0.002701
      f+3     :     0.003807
      f-3     :     0.004702
 92 H s       :     0.611794  s :     0.611794
      pz      :     0.102648  p :     0.362484
      px      :     0.105167
      py      :     0.154668
      dz2     :     0.008263  d :     0.095487
      dxz     :     0.002425
      dyz     :     0.030515
      dx2y2   :     0.023291
      dxy     :     0.030993
 93 H s       :     0.610075  s :     0.610075
      pz      :     0.146134  p :     0.449660
      px      :     0.188646
      py      :     0.114879
      dz2     :     0.018087  d :     0.099324
      dxz     :     0.023216
      dyz     :     0.011858
      dx2y2   :     0.026523
      dxy     :     0.019640
 94 O s       :     3.167445  s :     3.167445
      pz      :     1.573593  p :     4.376042
      px      :     1.420527
      py      :     1.381922
      dz2     :     0.019935  d :     0.117628
      dxz     :     0.016257
      dyz     :     0.016006
      dx2y2   :     0.030802
      dxy     :     0.034628
      f0      :     0.002102  f :     0.025960
      f+1     :     0.003017
      f-1     :     0.001771
      f+2     :     0.000570
      f-2     :     0.005090
      f+3     :     0.008976
      f-3     :     0.004433
 95 H s       :     0.617255  s :     0.617255
      pz      :     0.123605  p :     0.375621
      px      :     0.142628
      py      :     0.109389
      dz2     :     0.019379  d :     0.101972
      dxz     :     0.020769
      dyz     :     0.015151
      dx2y2   :     0.024400
      dxy     :     0.022274
 96 H s       :     0.613102  s :     0.613102
      pz      :     0.106892  p :     0.363463
      px      :     0.129226
      py      :     0.127345
      dz2     :     0.013504  d :     0.098061
      dxz     :     0.013866
      dyz     :     0.019099
      dx2y2   :     0.025354
      dxy     :     0.026238
 97 O s       :     3.195067  s :     3.195067
      pz      :     1.600798  p :     4.484258
      px      :     1.321388
      py      :     1.562072
      dz2     :     0.013431  d :     0.106074
      dxz     :     0.025860
      dyz     :     0.010920
      dx2y2   :     0.026833
      dxy     :     0.029030
      f0      :     0.002048  f :     0.018683
      f+1     :     0.001413
      f-1     :     0.001073
      f+2     :     0.003418
      f-2     :     0.004671
      f+3     :     0.004803
      f-3     :     0.001256
 98 H s       :     0.583782  s :     0.583782
      pz      :     0.113934  p :     0.494816
      px      :     0.287179
      py      :     0.093704
      dz2     :     0.011585  d :     0.093746
      dxz     :     0.029045
      dyz     :     0.003060
      dx2y2   :     0.023287
      dxy     :     0.026768
 99 H s       :     0.624639  s :     0.624639
      pz      :     0.149273  p :     0.409588
      px      :     0.117522
      py      :     0.142793
      dz2     :     0.019545  d :     0.095311
      dxz     :     0.018381
      dyz     :     0.017853
      dx2y2   :     0.022213
      dxy     :     0.017319
100 O s       :     3.176558  s :     3.176558
      pz      :     1.582029  p :     4.380619
      px      :     1.356901
      py      :     1.441689
      dz2     :     0.022288  d :     0.113220
      dxz     :     0.010297
      dyz     :     0.029387
      dx2y2   :     0.031574
      dxy     :     0.019674
      f0      :     0.001971  f :     0.021638
      f+1     :     0.002772
      f-1     :     0.003063
      f+2     :     0.002039
      f-2     :     0.001519
      f+3     :     0.006790
      f-3     :     0.003483
101 H s       :     0.598842  s :     0.598842
      pz      :     0.099116  p :     0.328788
      px      :     0.075572
      py      :     0.154100
      dz2     :     0.010861  d :     0.087475
      dxz     :     0.006625
      dyz     :     0.023572
      dx2y2   :     0.026374
      dxy     :     0.020043
102 H s       :     0.633236  s :     0.633236
      pz      :     0.122501  p :     0.435197
      px      :     0.201100
      py      :     0.111596
      dz2     :     0.009514  d :     0.111335
      dxz     :     0.039784
      dyz     :     0.002029
      dx2y2   :     0.024687
      dxy     :     0.035321
103 O s       :     3.166709  s :     3.166709
      pz      :     1.326409  p :     4.478804
      px      :     1.500632
      py      :     1.651763
      dz2     :     0.025815  d :     0.069240
      dxz     :     0.028625
      dyz     :     0.003719
      dx2y2   :     0.007519
      dxy     :     0.003562
      f0      :     0.004976  f :     0.015487
      f+1     :     0.003224
      f-1     :     0.001123
      f+2     :     0.003652
      f-2     :     0.000565
      f+3     :     0.001375
      f-3     :     0.000572
104 H s       :     0.630151  s :     0.630151
      pz      :     0.096213  p :     0.389205
      px      :     0.171342
      py      :     0.121649
      dz2     :     0.020880  d :     0.104325
      dxz     :     0.023400
      dyz     :     0.010699
      dx2y2   :     0.021608
      dxy     :     0.027737
105 H s       :     0.640857  s :     0.640857
      pz      :     0.178241  p :     0.421627
      px      :     0.114955
      py      :     0.128431
      dz2     :     0.032340  d :     0.109797
      dxz     :     0.034608
      dyz     :     0.038293
      dx2y2   :     0.001815
      dxy     :     0.002741
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570 Q 
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579 Q 
580 Q 
581 Q 
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620 Q 
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622 Q 
623 Q 
624 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      6.4367     6.0000    -0.4367     3.9449     3.9449     0.0000
  1 H      0.8323     1.0000     0.1677     0.9652     0.9652     0.0000
  2 H      0.7943     1.0000     0.2057     0.9729     0.9729     0.0000
  3 C      5.8326     6.0000     0.1674     3.1927     3.1927    -0.0000
  4 H      0.8767     1.0000     0.1233     1.0696     1.0696    -0.0000
  5 H      0.9016     1.0000     0.0984     1.0644     1.0644    -0.0000
  6 C      6.3136     6.0000    -0.3136     3.7945     3.7945    -0.0000
  7 H      0.8159     1.0000     0.1841     0.9767     0.9767    -0.0000
  8 H      0.8779     1.0000     0.1221     1.0214     1.0214    -0.0000
  9 C      6.1261     6.0000    -0.1261     3.5517     3.5517     0.0000
 10 H      0.8166     1.0000     0.1834     0.9220     0.9220     0.0000
 11 H      0.8017     1.0000     0.1983     0.9489     0.9489     0.0000
 12 O      8.5041     8.0000    -0.5041     1.9227     1.9227    -0.0000
 13 H      0.7980     1.0000     0.2020     1.0134     1.0134     0.0000
 14 O      8.5362     8.0000    -0.5362     1.8674     1.8674     0.0000
 15 H      0.7586     1.0000     0.2414     0.9656     0.9656    -0.0000
 16 O      8.4763     8.0000    -0.4763     1.9353     1.9353     0.0000
 17 H      0.7079     1.0000     0.2921     0.9630     0.9630    -0.0000
 18 H      0.8181     1.0000     0.1819     1.0325     1.0325     0.0000
 19 O      8.5762     8.0000    -0.5762     1.9632     1.9632    -0.0000
 20 H      0.7371     1.0000     0.2629     0.9937     0.9937    -0.0000
 21 H      0.7364     1.0000     0.2636     0.9719     0.9719    -0.0000
 22 O      8.5418     8.0000    -0.5418     2.0660     2.0660    -0.0000
 23 H      0.7814     1.0000     0.2186     0.9763     0.9763    -0.0000
 24 H      0.6853     1.0000     0.3147     0.9012     0.9012     0.0000
 25 O      8.5742     8.0000    -0.5742     1.9064     1.9064    -0.0000
 26 H      0.7170     1.0000     0.2830     0.9519     0.9519     0.0000
 27 H      0.7414     1.0000     0.2586     0.9630     0.9630    -0.0000
 28 O      8.5932     8.0000    -0.5932     2.0096     2.0096    -0.0000
 29 H      0.6914     1.0000     0.3086     0.9512     0.9512     0.0000
 30 H      0.7105     1.0000     0.2895     0.9425     0.9425    -0.0000
 31 O      8.5725     8.0000    -0.5725     1.9048     1.9048    -0.0000
 32 H      0.6814     1.0000     0.3186     0.9432     0.9432    -0.0000
 33 H      0.7500     1.0000     0.2500     1.0100     1.0100    -0.0000
 34 O      8.5570     8.0000    -0.5570     1.8301     1.8301    -0.0000
 35 H      0.7261     1.0000     0.2739     0.9721     0.9721     0.0000
 36 H      0.7520     1.0000     0.2480     1.0161     1.0161    -0.0000
 37 O      8.6403     8.0000    -0.6403     1.9078     1.9078    -0.0000
 38 H      0.7281     1.0000     0.2719     0.9850     0.9850    -0.0000
 39 H      0.6631     1.0000     0.3369     0.9505     0.9505    -0.0000
 40 O      8.6102     8.0000    -0.6102     1.8817     1.8817     0.0000
 41 H      0.6850     1.0000     0.3150     0.9399     0.9399     0.0000
 42 H      0.6997     1.0000     0.3003     0.9531     0.9531     0.0000
 43 O      8.6327     8.0000    -0.6327     1.9895     1.9895    -0.0000
 44 H      0.6517     1.0000     0.3483     0.8986     0.8986    -0.0000
 45 H      0.7112     1.0000     0.2888     0.9683     0.9683     0.0000
 46 O      8.4874     8.0000    -0.4874     1.9882     1.9882     0.0000
 47 H      0.7116     1.0000     0.2884     0.9618     0.9618    -0.0000
 48 H      0.7496     1.0000     0.2504     0.9710     0.9710     0.0000
 49 O      8.5309     8.0000    -0.5309     1.8827     1.8827    -0.0000
 50 H      0.7471     1.0000     0.2529     0.9936     0.9936    -0.0000
 51 H      0.7194     1.0000     0.2806     0.9524     0.9524    -0.0000
 52 O      8.5970     8.0000    -0.5970     1.8711     1.8711    -0.0000
 53 H      0.7420     1.0000     0.2580     0.9870     0.9870    -0.0000
 54 H      0.6358     1.0000     0.3642     0.8812     0.8812     0.0000
 55 O      8.7039     8.0000    -0.7039     1.7339     1.7339     0.0000
 56 H      0.6966     1.0000     0.3034     0.9363     0.9363     0.0000
 57 H      0.6391     1.0000     0.3609     0.9314     0.9314     0.0000
 58 O      8.5320     8.0000    -0.5320     1.9750     1.9750     0.0000
 59 H      0.6626     1.0000     0.3374     0.9011     0.9011     0.0000
 60 H      0.7248     1.0000     0.2752     0.9582     0.9582     0.0000
 61 O      8.6041     8.0000    -0.6041     1.8578     1.8578    -0.0000
 62 H      0.6548     1.0000     0.3452     0.8899     0.8899     0.0000
 63 H      0.7570     1.0000     0.2430     1.0256     1.0256     0.0000
 64 O      8.6216     8.0000    -0.6216     1.8702     1.8702     0.0000
 65 H      0.6976     1.0000     0.3024     0.9494     0.9494    -0.0000
 66 H      0.6876     1.0000     0.3124     0.9559     0.9559     0.0000
 67 O      8.5921     8.0000    -0.5921     1.8255     1.8255     0.0000
 68 H      0.7483     1.0000     0.2517     0.9766     0.9766     0.0000
 69 H      0.6724     1.0000     0.3276     0.9367     0.9367     0.0000
 70 O      8.4925     8.0000    -0.4925     1.9936     1.9936    -0.0000
 71 H      0.6736     1.0000     0.3264     0.9359     0.9359     0.0000
 72 H      0.7973     1.0000     0.2027     0.9978     0.9978    -0.0000
 73 O      8.5691     8.0000    -0.5691     1.8574     1.8574     0.0000
 74 H      0.7025     1.0000     0.2975     0.9187     0.9187     0.0000
 75 H      0.7491     1.0000     0.2509     0.9621     0.9621    -0.0000
 76 O      8.5428     8.0000    -0.5428     1.9495     1.9495     0.0000
 77 H      0.7730     1.0000     0.2270     1.0540     1.0540     0.0000
 78 H      0.6903     1.0000     0.3097     0.9400     0.9400     0.0000
 79 O      8.7302     8.0000    -0.7302     1.7866     1.7866    -0.0000
 80 H      0.6092     1.0000     0.3908     0.9001     0.9001    -0.0000
 81 H      0.6967     1.0000     0.3033     0.9490     0.9490    -0.0000
 82 O      8.6107     8.0000    -0.6107     1.9284     1.9284     0.0000
 83 H      0.6762     1.0000     0.3238     0.9147     0.9147     0.0000
 84 H      0.6884     1.0000     0.3116     0.9345     0.9345     0.0000
 85 O      8.4198     8.0000    -0.4198     1.9775     1.9775    -0.0000
 86 H      0.7112     1.0000     0.2888     0.9441     0.9441    -0.0000
 87 H      0.8503     1.0000     0.1497     1.0265     1.0265     0.0000
 88 O      8.5991     8.0000    -0.5991     1.8973     1.8973    -0.0000
 89 H      0.6451     1.0000     0.3549     0.8922     0.8922     0.0000
 90 H      0.7481     1.0000     0.2519     0.9626     0.9626     0.0000
 91 O      8.6308     8.0000    -0.6308     1.8164     1.8164    -0.0000
 92 H      0.6761     1.0000     0.3239     0.9308     0.9308    -0.0000
 93 H      0.6979     1.0000     0.3021     0.9290     0.9290     0.0000
 94 O      8.4506     8.0000    -0.4506     2.0092     2.0092    -0.0000
 95 H      0.7476     1.0000     0.2524     0.9903     0.9903    -0.0000
 96 H      0.7598     1.0000     0.2402     0.9910     0.9910    -0.0000
 97 O      8.6362     8.0000    -0.6362     1.8669     1.8669    -0.0000
 98 H      0.6508     1.0000     0.3492     0.9231     0.9231    -0.0000
 99 H      0.7332     1.0000     0.2668     0.9865     0.9865    -0.0000
100 O      8.4810     8.0000    -0.4810     1.9838     1.9838    -0.0000
101 H      0.6882     1.0000     0.3118     0.9317     0.9317     0.0000
102 H      0.7997     1.0000     0.2003     1.0161     1.0161    -0.0000
103 O      8.4788     8.0000    -0.4788     1.9938     1.9938     0.0000
104 H      0.7326     1.0000     0.2674     0.9898     0.9898     0.0000
105 H      0.7737     1.0000     0.2263     1.0445     1.0445     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9913 B(  0-C ,  2-H ) :   0.9942 B(  0-C ,  3-C ) :   0.7354 
B(  0-C ,  6-C ) :   0.1411 B(  0-C , 14-O ) :   0.8379 B(  3-C ,  4-H ) :   0.9680 
B(  3-C ,  5-H ) :   0.9785 B(  3-C ,  6-C ) :   0.7845 B(  6-C ,  7-H ) :   1.0598 
B(  6-C ,  8-H ) :   1.0215 B(  6-C ,  9-C ) :   0.7630 B(  9-C , 10-H ) :   0.9459 
B(  9-C , 11-H ) :   1.0298 B(  9-C , 12-O ) :   0.8456 B( 12-O , 13-H ) :   0.9484 
B( 14-O , 15-H ) :   0.9138 B( 16-O , 17-H ) :   0.8972 B( 16-O , 18-H ) :   0.9610 
B( 19-O , 20-H ) :   0.9180 B( 19-O , 21-H ) :   0.9612 B( 22-O , 23-H ) :   0.9696 
B( 22-O , 24-H ) :   0.8719 B( 25-O , 26-H ) :   0.8828 B( 25-O , 27-H ) :   0.9463 
B( 28-O , 29-H ) :   0.8835 B( 28-O , 30-H ) :   0.9237 B( 31-O , 32-H ) :   0.9358 
B( 31-O , 33-H ) :   0.9621 B( 34-O , 35-H ) :   0.9237 B( 34-O , 36-H ) :   0.9077 
B( 37-O , 38-H ) :   0.9459 B( 37-O , 39-H ) :   0.9013 B( 40-O , 41-H ) :   0.9332 
B( 40-O , 42-H ) :   0.9400 B( 43-O , 44-H ) :   0.9092 B( 43-O , 45-H ) :   0.9679 
B( 46-O , 47-H ) :   0.9585 B( 46-O , 48-H ) :   0.9574 B( 49-O , 50-H ) :   0.9843 
B( 49-O , 51-H ) :   0.9033 B( 52-O , 53-H ) :   0.9232 B( 52-O , 54-H ) :   0.8833 
B( 55-O , 56-H ) :   0.8938 B( 55-O , 57-H ) :   0.8255 B( 58-O , 59-H ) :   0.8938 
B( 58-O , 60-H ) :   0.9529 B( 61-O , 62-H ) :   0.8759 B( 61-O , 63-H ) :   0.9525 
B( 64-O , 65-H ) :   0.9356 B( 64-O , 66-H ) :   0.8870 B( 67-O , 68-H ) :   0.9186 
B( 67-O , 69-H ) :   0.9297 B( 70-O , 71-H ) :   0.9411 B( 70-O , 72-H ) :   0.9617 
B( 73-O , 74-H ) :   0.8852 B( 73-O , 75-H ) :   0.9470 B( 76-O , 77-H ) :   0.9984 
B( 76-O , 78-H ) :   0.9326 B( 79-O , 80-H ) :   0.7891 B( 79-O , 81-H ) :   0.9346 
B( 82-O , 83-H ) :   0.9157 B( 82-O , 84-H ) :   0.9251 B( 85-O , 86-H ) :   0.9397 
B( 85-O , 87-H ) :   1.0083 B( 88-O , 89-H ) :   0.8852 B( 88-O , 90-H ) :   0.9392 
B( 91-O , 92-H ) :   0.9141 B( 91-O , 93-H ) :   0.8681 B( 94-O , 95-H ) :   0.9776 
B( 94-O , 96-H ) :   0.9704 B( 97-O , 98-H ) :   0.8267 B( 97-O , 99-H ) :   0.9490 
B(100-O ,101-H ) :   0.9210 B(100-O ,102-H ) :   0.9645 B(103-O ,104-H ) :   0.9762 
B(103-O ,105-H ) :   1.0013 

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

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

Total SCF time: 0 days 0 hours 9 min 39 sec 

Total time                  ....     579.014 sec
Sum of individual times     ....     561.378 sec  ( 97.0%)

Fock matrix formation       ....     495.853 sec  ( 85.6%)
  Split-RI-J                ....      41.095 sec  (  8.3% of F)
  Chain of spheres X        ....     418.869 sec  ( 84.5% of F)
  XC integration            ....      28.134 sec  (  5.7% of F)
    Basis function eval.    ....       5.225 sec  ( 18.6% of XC)
    Density eval.           ....      10.880 sec  ( 38.7% of XC)
    XC-Functional eval.     ....       0.278 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.235 sec  ( 25.7% of XC)
Diagonalization             ....      11.244 sec  (  1.9%)
Density matrix formation    ....       1.890 sec  (  0.3%)
Population analysis         ....       3.515 sec  (  0.6%)
Initial guess               ....       5.580 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.926 sec  (  2.1%)
SOSCF solution              ....       9.475 sec  (  1.6%)
Grid generation             ....      21.895 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 1070.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2769.652058333311
-------------------------   --------------------



           ************************************************************
           *        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                  ...  625
Basis set dimensions             ... 2636
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 25.2 sec)
RI-J gradient            (SHARK) ... done ( 10.3 sec)
COSX-gradient                    ... done (118.5 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1557 FIXED CARTESIAN COORDINATES
   1   C   :   -0.001614990    0.004359778    0.013287128
   2   H   :    0.008008400    0.011814537   -0.015306413
   3   H   :    0.012654273    0.008038742   -0.001134266
   4   C   :   -0.047819605   -0.006397192   -0.009467274
   5   H   :    0.025398066   -0.004707711    0.000341916
   6   H   :    0.009185135    0.014755728   -0.003971728
   7   C   :    0.007625768    0.001805769    0.005277597
   8   H   :   -0.013241310    0.005483040   -0.005932667
   9   H   :    0.007833127   -0.005742652   -0.006450431
  10   C   :    0.008259714    0.029009945    0.022170940
  11   H   :   -0.005777998   -0.012217864    0.010251574
  12   H   :    0.004500934   -0.009482694   -0.012011279
  13   O   :   -0.001994207   -0.010163778   -0.000405819
  14   H   :    0.003918686    0.000578597    0.002202306
  15   O   :   -0.023293792   -0.021994871   -0.005149899
  16   H   :    0.010761535    0.001341873    0.009323283
  17   O   :   -0.012620414    0.001538427   -0.002448231
  18   H   :   -0.009398869    0.001455068   -0.010216693
  19   H   :    0.019375785   -0.007973810    0.006359660
  20   O   :   -0.003635346   -0.003767796   -0.002145094
  21   H   :    0.008241541   -0.001471029    0.003765203
  22   H   :   -0.011032951   -0.004496081    0.004971812
  23   O   :    0.009152477   -0.012135400    0.010019303
  24   H   :   -0.012233307    0.018990185   -0.012915463
  25   H   :    0.012323632   -0.008234613    0.005294417
  26   O   :    0.013660213   -0.022004660   -0.009644364
  27   H   :   -0.016250852    0.022144641    0.006200583
  28   H   :    0.004854169    0.001440672    0.003447551
  29   O   :   -0.018517592    0.010234945    0.009053363
  30   H   :    0.020111165   -0.011775911   -0.005781362
  31   H   :   -0.006623527    0.008662256   -0.002268469
  32   O   :   -0.036546412   -0.036332833   -0.000187858
  33   H   :   -0.008956546    0.025550735    0.006101149
  34   H   :    0.037206196    0.012724167   -0.002753583
  35   O   :   -0.004586234    0.003268396    0.011405733
  36   H   :   -0.002555012   -0.007279074   -0.004814453
  37   H   :   -0.016696611   -0.003917846   -0.004004310
  38   O   :   -0.000971746   -0.004096429   -0.027856809
  39   H   :    0.012074544    0.006193619    0.016583495
  40   H   :   -0.005983282   -0.013828331    0.024721598
  41   O   :   -0.002888196   -0.001403561   -0.007535993
  42   H   :    0.002727657    0.006415192   -0.007900100
  43   H   :   -0.000444980    0.002540423    0.010573506
  44   O   :    0.003203315    0.020546136   -0.022806623
  45   H   :   -0.000822485    0.003868848    0.013383046
  46   H   :   -0.014411995   -0.009681347    0.020830061
  47   O   :   -0.003813354    0.014133675   -0.004027963
  48   H   :    0.004386535    0.001778505    0.008805537
  49   H   :    0.013495853   -0.009189871   -0.002932442
  50   O   :   -0.027769497    0.012068399   -0.010667948
  51   H   :    0.038896965   -0.014068480    0.001644091
  52   H   :   -0.007609449    0.007193491    0.005325757
  53   O   :   -0.027091375    0.004535128   -0.002517412
  54   H   :    0.011926992   -0.011858476    0.009988894
  55   H   :    0.005780637    0.003162090   -0.001306369
  56   O   :   -0.005933438    0.006464654    0.012629081
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 614   Q   :   -0.014999224   -0.206956005   -0.164146019
 615   Q   :    0.136666075    0.026710115    0.214103642
 616   Q   :   -0.134522764    0.184879074   -0.052502671
 617   Q   :   -0.128334660    0.154953641    0.158310426
 618   Q   :    0.169405215   -0.210176804    0.046724995
 619   Q   :   -0.046057583    0.058328867   -0.204367240
 620   Q   :   -0.070708492    0.161239057   -0.173686723
 621   Q   :    0.248646931   -0.187992443   -0.000181547
 622   Q   :   -0.176313481    0.013238547    0.169161804
 623   Q   :    0.143603658    0.207739214   -0.098743084
 624   Q   :   -0.177367578    0.024284633    0.240247823
 625   Q   :    0.032352757   -0.223319428   -0.140550479

Difference to translation invariance:
           :   -0.0001808230   -0.0001932584    0.0008007084

Difference to rotation invariance:
           :    0.0185711606   -0.0245645069    0.0032825829

Norm of the cartesian gradient     ...    6.2895297586
RMS gradient                       ...    0.1452504680
MAX gradient                       ...    0.3304352590

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

Total SCF gradient time            ...      192.207 sec

One electron gradient       ....      25.227 sec  ( 13.1%)
RI-J Coulomb gradient       ....      10.314 sec  (  5.4%)
COSX gradient               ....     118.518 sec  ( 61.7%)
XC gradient                 ....      15.283 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 789.2 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                                         ... final048.orca.gbw
Electron density                                ... final048.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.024000, 19.215084 18.759806)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.78795      -1.59162       0.46427
Nuclear contribution   :    -16.04572       4.62981       4.07798
                        -----------------------------------------
Total Dipole Moment    :    -15.25777       3.03819       4.54225
                        -----------------------------------------
Magnitude (a.u.)       :     16.20685
Magnitude (Debye)      :     41.19454



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002254     0.001116     0.001046 
Rotational constants in MHz :    67.574790    33.449345    31.362607 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.957070   -16.142192     1.084278 
x,y,z [Debye]:    -2.432679   -41.030192     2.756015 

 

Timings for individual modules:

Sum of individual times         ...      793.139 sec (=  13.219 min)
GTO integral calculation        ...       12.852 sec (=   0.214 min)   1.6 %
SCF iterations                  ...      583.674 sec (=   9.728 min)  73.6 %
SCF Gradient evaluation         ...      196.613 sec (=   3.277 min)  24.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 21 seconds 70 msec
