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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final065.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  9.66  11.92  11.03  #1
| 28>   H  9.99  12.93  11.27  #2
| 29>   H  9.68  11.34  11.95  #3
| 30>   C  10.48  11.24  10.02  #4
| 31>   H  10  10.2  9.93  #5
| 32>   H  10.29  11.74  9.05  #6
| 33>   C  11.98  11.22  10.47  #7
| 34>   H  12.38  12.24  10.51  #8
| 35>   H  12.51  10.72  9.71  #9
| 36>   C  12.31  10.6  11.82  #10
| 37>   H  12  11.26  12.68  #11
| 38>   H  13.41  10.61  11.97  #12
| 39>   O  11.77  9.26  12.03  #13
| 40>   H  12.34  8.84  12.72  #14
| 41>   O  8.37  12.11  10.57  #15
| 42>   H  8.38  12.85  9.9  #16
| 43>   O  10.33  7.81  10.23  #17
| 44>   H  10.72  7.81  9.36  #18
| 45>   H  10.83  8.47  10.75  #19
| 46>   O  13.31  9.35  15.71  #20
| 47>   H  12.46  9.85  15.58  #21
| 48>   H  13.46  8.62  15.07  #22
| 49>   O  8.64  13.98  8.55  #23
| 50>   H  8.47  14.69  9.15  #24
| 51>   H  7.76  13.97  8.17  #25
| 52>   O  10.68  10.74  14.99  #26
| 53>   H  9.77  10.34  15.13  #27
| 54>   H  10.65  11.57  14.46  #28
| 55>   O  9.95  15.4  12.38  #29
| 56>   H  9.06  14.98  12.37  #30
| 57>   H  10  15.8  13.26  #31
| 58>   O  13.29  7.33  13.65  #32
| 59>   H  12.48  6.77  13.61  #33
| 60>   H  14.07  6.75  13.74  #34
| 61>   O  9.27  17.89  11.27  #35
| 62>   H  9.7  18.39  11.93  #36
| 63>   H  9.42  16.96  11.51  #37
| 64>   O  7.31  14.56  12.15  #38
| 65>   H  6.96  13.63  12.04  #39
| 66>   H  7.16  15.09  11.31  #40
| 67>   O  10.45  10.7  17.94  #41
| 68>   H  11.1  10.13  18.3  #42
| 69>   H  10.48  10.62  16.95  #43
| 70>   O  12.6  12.76  16.77  #44
| 71>   H  12.17  12.18  17.35  #45
| 72>   H  12.23  12.55  15.9  #46
| 73>   O  7.66  7.61  10.77  #47
| 74>   H  7.56  6.7  11.08  #48
| 75>   H  8.58  7.62  10.59  #49
| 76>   O  6.75  15.9  10.04  #50
| 77>   H  6.73  16.88  10.11  #51
| 78>   H  6.22  15.63  9.25  #52
| 79>   O  15.64  10.76  14.69  #53
| 80>   H  15.98  10.01  14.21  #54
| 81>   H  14.79  10.41  15  #55
| 82>   O  9.27  15.71  15.06  #56
| 83>   H  9.14  16.66  15.19  #57
| 84>   H  8.36  15.33  15.07  #58
| 85>   O  6.27  11.3  11.89  #59
| 86>   H  6.29  11.33  12.85  #60
| 87>   H  7.16  11.5  11.58  #61
| 88>   O  8.37  9.2  15.73  #62
| 89>   H  8.89  8.48  16.13  #63
| 90>   H  7.96  8.84  14.93  #64
| 91>   O  14.81  7.55  11.07  #65
| 92>   H  14.96  6.63  10.87  #66
| 93>   H  13.93  7.73  11.35  #67
| 94>   O  13.88  13.74  8.26  #68
| 95>   H  13.82  12.97  7.73  #69
| 96>   H  12.97  14.01  8.32  #70
| 97>   O  15.91  12.77  12.54  #71
| 98>   H  15.69  12  13.06  #72
| 99>   H  15.93  12.54  11.59  #73
|100>   O  14.55  8.98  18.17  #74
|101>   H  14.19  9.06  17.27  #75
|102>   H  15.13  8.19  18.22  #76
|103>   O  12.41  8.45  8.28  #77
|104>   H  12.11  8.91  7.53  #78
|105>   H  13.35  8.7  8.35  #79
|106>   O  7.41  16.14  6.03  #80
|107>   H  8.19  16.6  6.43  #81
|108>   H  7.19  15.36  6.58  #82
|109>   O  10.51  5.15  11.53  #83
|110>   H  9.63  4.7  11.34  #84
|111>   H  10.44  6.08  11.18  #85
|112>   O  15.81  12.12  9.81  #86
|113>   H  15.07  12.59  9.4  #87
|114>   H  15.65  11.13  9.7  #88
|115>   O  6.18  13.82  7.37  #89
|116>   H  5.87  12.91  7.33  #90
|117>   H  5.31  14.25  7.25  #91
|118>   O  11.1  15.06  8.04  #92
|119>   H  10.37  14.46  8.04  #93
|120>   H  11.31  15.39  8.89  #94
|121>   O  11.8  13.44  13.96  #95
|122>   H  11.35  14.08  13.44  #96
|123>   H  12.63  13.91  14.25  #97
|124>   Q  0.6645  7.44$  12.03$  21.95$
|125>   Q  0.6645  7.59$  11.13$  20.68$
|126>   Q  -1.3290  7.17$  11.68$  21.21$
|127>   Q  0.6645  9.56$  2.49$  11.91$
|128>   Q  0.6645  8.22$  3.11$  11.54$
|129>   Q  -1.3290  8.99$  2.8$  11.37$
|130>   Q  0.6645  12.91$  20.12$  4.21$
|131>   Q  0.6645  12.47$  19$  5.17$
|132>   Q  -1.3290  12.4$  19.77$  4.77$
|133>   Q  0.6645  -0.61$  9.66$  8.2$
|134>   Q  0.6645  0.64$  9.17$  7.46$
|135>   Q  -1.3290  0.03$  9.14$  8.03$
|136>   Q  0.6645  10.81$  20.43$  6.02$
|137>   Q  0.6645  10.23$  20.34$  7.56$
|138>   Q  -1.3290  10.29$  20.59$  6.7$
|139>   Q  0.6645  11.18$  1.95$  14.07$
|140>   Q  0.6645  12.62$  2.11$  13.9$
|141>   Q  -1.3290  11.85$  2.38$  13.92$
|142>   Q  0.6645  8.71$  20.16$  5.89$
|143>   Q  0.6645  8.45$  19.38$  4.62$
|144>   Q  -1.3290  8.22$  19.83$  5.28$
|145>   Q  0.6645  15.63$  14.17$  2.04$
|146>   Q  0.6645  16.48$  14.11$  3.25$
|147>   Q  -1.3290  15.76$  14.12$  2.84$
|148>   Q  0.6645  17.46$  13.88$  19.49$
|149>   Q  0.6645  17.09$  13.01$  18.22$
|150>   Q  -1.3290  17.05$  13.29$  19.05$
|151>   Q  0.6645  0.2$  12.81$  9.33$
|152>   Q  0.6645  0.83$  12.65$  10.79$
|153>   Q  -1.3290  0.21$  12.75$  10.2$
|154>   Q  0.6645  13.45$  17.61$  12.97$
|155>   Q  0.6645  12.03$  18.15$  12.52$
|156>   Q  -1.3290  12.65$  17.56$  12.67$
|157>   Q  0.6645  10.17$  6.26$  17.25$
|158>   Q  0.6645  9.63$  6.32$  15.7$
|159>   Q  -1.3290  9.7$  6.55$  16.57$
|160>   Q  0.6645  7.72$  18.18$  12.35$
|161>   Q  0.6645  7.76$  18.64$  13.83$
|162>   Q  -1.3290  7.41$  18.49$  13.08$
|163>   Q  0.6645  6.61$  19.27$  2.3$
|164>   Q  0.6645  7.36$  17.96$  2.67$
|165>   Q  -1.3290  7.27$  18.75$  2.37$
|166>   Q  0.6645  12.06$  15.22$  5.91$
|167>   Q  0.6645  12.35$  14.8$  4.53$
|168>   Q  -1.3290  12.06$  14.7$  5.28$
|169>   Q  0.6645  6.41$  19.35$  6.43$
|170>   Q  0.6645  6.66$  19.29$  7.95$
|171>   Q  -1.3290  6.22$  19.23$  7.23$
|172>   Q  0.6645  16.19$  11.71$  4.23$
|173>   Q  0.6645  15.29$  10.53$  3.59$
|174>   Q  -1.3290  15.64$  11.04$  4.22$
|175>   Q  0.6645  15.77$  7.97$  12.54$
|176>   Q  0.6645  17.06$  8.25$  13.4$
|177>   Q  -1.3290  16.23$  8.29$  13.16$
|178>   Q  0.6645  6.12$  14.3$  16.07$
|179>   Q  0.6645  7.03$  13.64$  17.22$
|180>   Q  -1.3290  6.79$  13.81$  16.4$
|181>   Q  0.6645  19.52$  12.11$  8.38$
|182>   Q  0.6645  19.22$  10.64$  8.16$
|183>   Q  -1.3290  19.68$  11.32$  8.1$
|184>   Q  0.6645  6.64$  9.77$  1.33$
|185>   Q  0.6645  7.66$  8.98$  2.29$
|186>   Q  -1.3290  7.34$  9.68$  1.84$
|187>   Q  0.6645  7.79$  20.87$  12.94$
|188>   Q  0.6645  8.35$  21.79$  14.06$
|189>   Q  -1.3290  7.85$  21.58$  13.39$
|190>   Q  0.6645  10.2$  12.46$  18.36$
|191>   Q  0.6645  10.58$  14.01$  18.3$
|192>   Q  -1.3290  10.27$  13.29$  18.64$
|193>   Q  0.6645  18.64$  13.59$  9.84$
|194>   Q  0.6645  17.45$  12.83$  9.25$
|195>   Q  -1.3290  18.16$  13.28$  9.22$
|196>   Q  0.6645  17.89$  11.3$  17.14$
|197>   Q  0.6645  16.76$  11.59$  16.12$
|198>   Q  -1.3290  17.34$  11.8$  16.71$
|199>   Q  0.6645  16.21$  9.64$  5.79$
|200>   Q  0.6645  15.98$  8.13$  5.91$
|201>   Q  -1.3290  16.3$  8.87$  6.12$
|202>   Q  0.6645  10.11$  4.74$  20.04$
|203>   Q  0.6645  9.05$  5.32$  21.06$
|204>   Q  -1.3290  9.54$  4.76$  20.7$
|205>   Q  0.6645  7.94$  17.44$  17.43$
|206>   Q  0.6645  8.21$  15.87$  17.17$
|207>   Q  -1.3290  7.83$  16.56$  17.5$
|208>   Q  0.6645  14.98$  6$  5.46$
|209>   Q  0.6645  15.52$  6.79$  4.21$
|210>   Q  -1.3290  15.24$  6.7$  5.02$
|211>   Q  0.6645  14.19$  0.97$  12.61$
|212>   Q  0.6645  15.47$  1.88$  12.5$
|213>   Q  -1.3290  14.62$  1.68$  12.47$
|214>   Q  0.6645  20.42$  15.74$  14.87$
|215>   Q  0.6645  19.06$  15.11$  14.88$
|216>   Q  -1.3290  19.69$  15.55$  15.2$
|217>   Q  0.6645  12.39$  1.18$  7.71$
|218>   Q  0.6645  12.14$  1.76$  9.09$
|219>   Q  -1.3290  12.23$  1.14$  8.52$
|220>   Q  0.6645  9.71$  10.59$  4.49$
|221>   Q  0.6645  8.58$  10.79$  3.35$
|222>   Q  -1.3290  8.93$  10.84$  4.14$
|223>   Q  0.6645  12.85$  17.27$  15.72$
|224>   Q  0.6645  11.99$  17.4$  14.52$
|225>   Q  -1.3290  12.31$  17.64$  15.22$
|226>   Q  0.6645  18.34$  17.79$  11.26$
|227>   Q  0.6645  18.24$  18.98$  12.3$
|228>   Q  -1.3290  18.38$  18.63$  11.54$
|229>   Q  0.6645  17.94$  16.06$  7.34$
|230>   Q  0.6645  17.47$  14.59$  7.35$
|231>   Q  -1.3290  17.51$  15.38$  7.05$
|232>   Q  0.6645  15.53$  19.53$  13.37$
|233>   Q  0.6645  14.53$  19.47$  14.33$
|234>   Q  -1.3290  14.85$  19.22$  13.6$
|235>   Q  0.6645  4.44$  16.98$  16.18$
|236>   Q  0.6645  4.85$  18.39$  16.74$
|237>   Q  -1.3290  4.31$  17.77$  16.46$
|238>   Q  0.6645  11.19$  15.26$  16.36$
|239>   Q  0.6645  12.41$  14.57$  16.85$
|240>   Q  -1.3290  11.8$  15.15$  16.89$
|241>   Q  0.6645  14.58$  0.54$  17.22$
|242>   Q  0.6645  14.98$  2.05$  16.79$
|243>   Q  -1.3290  14.49$  1.39$  17.02$
|244>   Q  0.6645  10.82$  4.8$  3.7$
|245>   Q  0.6645  9.48$  4.89$  3.1$
|246>   Q  -1.3290  10.29$  4.9$  3.04$
|247>   Q  0.6645  5.22$  7.05$  9.1$
|248>   Q  0.6645  3.85$  6.92$  8.44$
|249>   Q  -1.3290  4.37$  7.14$  9.06$
|250>   Q  0.6645  7.41$  13.13$  2.24$
|251>   Q  0.6645  8.53$  13.55$  2.85$
|252>   Q  -1.3290  8.13$  13.45$  2.19$
|253>   Q  0.6645  9.78$  1.95$  5.48$
|254>   Q  0.6645  10.42$  1.12$  6.56$
|255>   Q  -1.3290  10.22$  1.85$  6.19$
|256>   Q  0.6645  6.79$  5.27$  7.16$
|257>   Q  0.6645  7.35$  3.78$  7.43$
|258>   Q  -1.3290  6.9$  4.43$  7.03$
|259>   Q  0.6645  4.25$  18.96$  4.93$
|260>   Q  0.6645  4.15$  20.3$  4.16$
|261>   Q  -1.3290  3.89$  19.7$  4.7$
|262>   Q  0.6645  15.62$  15.48$  8.51$
|263>   Q  0.6645  16.52$  15.8$  9.78$
|264>   Q  -1.3290  15.83$  15.9$  9.25$
|265>   Q  0.6645  5.95$  10.56$  9.16$
|266>   Q  0.6645  5.98$  10.34$  7.6$
|267>   Q  -1.3290  5.86$  10.77$  8.35$
|268>   Q  0.6645  12.97$  17.8$  6.72$
|269>   Q  0.6645  13.71$  16.92$  5.73$
|270>   Q  -1.3290  13.08$  17.42$  5.99$
|271>   Q  0.6645  17.09$  6.62$  17.91$
|272>   Q  0.6645  16.03$  6.43$  19.04$
|273>   Q  -1.3290  16.33$  6.69$  18.29$
|274>   Q  0.6645  15.25$  14.5$  19.11$
|275>   Q  0.6645  13.84$  15.03$  19.59$
|276>   Q  -1.3290  14.48$  14.87$  19.02$
|277>   Q  0.6645  12.04$  9.04$  20.08$
|278>   Q  0.6645  12.91$  8.83$  18.92$
|279>   Q  -1.3290  12.21$  8.75$  19.32$
|280>   Q  0.6645  19.68$  5.49$  12.76$
|281>   Q  0.6645  19.88$  5.9$  14.31$
|282>   Q  -1.3290  19.49$  5.47$  13.63$
|283>   Q  0.6645  3.78$  18.31$  11.54$
|284>   Q  0.6645  4.02$  18.66$  10.13$
|285>   Q  -1.3290  3.92$  18.13$  10.74$
|286>   Q  0.6645  5.51$  5.07$  15.37$
|287>   Q  0.6645  5.78$  5.79$  16.65$
|288>   Q  -1.3290  5.3$  5.42$  16.09$
|289>   Q  0.6645  4.19$  12.61$  9.24$
|290>   Q  0.6645  4.07$  14.01$  9.51$
|291>   Q  -1.3290  3.78$  13.3$  9.27$
|292>   Q  0.6645  14.59$  4.23$  10.83$
|293>   Q  0.6645  16.13$  4.32$  10.65$
|294>   Q  -1.3290  15.36$  4.55$  10.94$
|295>   Q  0.6645  10.06$  8.46$  6.02$
|296>   Q  0.6645  10$  6.98$  6.19$
|297>   Q  -1.3290  9.87$  7.67$  5.78$
|298>   Q  0.6645  10.27$  17.51$  5.07$
|299>   Q  0.6645  11.33$  16.72$  4.14$
|300>   Q  -1.3290  10.66$  17.24$  4.34$
|301>   Q  0.6645  7.61$  4.79$  4.87$
|302>   Q  0.6645  7.55$  4.23$  3.51$
|303>   Q  -1.3290  7.74$  4.81$  4.08$
|304>   Q  0.6645  9.52$  12.63$  4.55$
|305>   Q  0.6645  10.29$  13.86$  4.96$
|306>   Q  -1.3290  9.6$  13.42$  4.76$
|307>   Q  0.6645  11.73$  19.69$  15.59$
|308>   Q  0.6645  11.61$  20.55$  16.83$
|309>   Q  -1.3290  11.37$  20.23$  16.12$
|310>   Q  0.6645  3.51$  15.57$  13.91$
|311>   Q  0.6645  2.63$  15.03$  14.96$
|312>   Q  -1.3290  2.78$  15.52$  14.31$
|313>   Q  0.6645  14.31$  4.1$  19.74$
|314>   Q  0.6645  14.26$  3.2$  18.52$
|315>   Q  -1.3290  14.59$  3.77$  19$
|316>   Q  0.6645  14.11$  15.76$  17.21$
|317>   Q  0.6645  15.2$  16.53$  16.59$
|318>   Q  -1.3290  14.4$  16.32$  16.7$
|319>   Q  0.6645  3.07$  10.55$  16.48$
|320>   Q  0.6645  2.6$  8.95$  16.33$
|321>   Q  -1.3290  2.53$  9.84$  16.43$
|322>   Q  0.6645  3.22$  10.27$  9.82$
|323>   Q  0.6645  3.4$  8.98$  9.07$
|324>   Q  -1.3290  3.02$  9.7$  9.25$
|325>   Q  0.6645  8.01$  21.87$  9.85$
|326>   Q  0.6645  8.93$  22.24$  11.01$
|327>   Q  -1.3290  8.61$  21.73$  10.45$
|328>   Q  0.6645  17.18$  21.21$  9.87$
|329>   Q  0.6645  16.99$  19.85$  10.59$
|330>   Q  -1.3290  16.82$  20.64$  10.39$
|331>   Q  0.6645  20.47$  6.38$  11.05$
|332>   Q  0.6645  21.03$  4.99$  10.76$
|333>   Q  -1.3290  20.41$  5.57$  10.92$
|334>   Q  0.6645  13.7$  21.53$  9.1$
|335>   Q  0.6645  15.02$  20.91$  9.7$
|336>   Q  -1.3290  14.2$  20.91$  9.44$
|337>   Q  0.6645  13.96$  4.81$  7.21$
|338>   Q  0.6645  13.71$  4.33$  5.82$
|339>   Q  -1.3290  14.2$  4.62$  6.42$
|340>   Q  0.6645  11.73$  4.51$  14.52$
|341>   Q  0.6645  11.96$  5.59$  15.53$
|342>   Q  -1.3290  11.63$  5.27$  14.85$
|343>   Q  0.6645  7.99$  19.37$  9.5$
|344>   Q  0.6645  6.62$  19.76$  10.06$
|345>   Q  -1.3290  7.17$  19.24$  9.72$
|346>   Q  0.6645  13.98$  11.33$  5.72$
|347>   Q  0.6645  13.18$  12.67$  5.65$
|348>   Q  -1.3290  13.41$  11.92$  5.95$
|349>   Q  0.6645  16.05$  7.4$  1.89$
|350>   Q  0.6645  16.4$  5.96$  2.36$
|351>   Q  -1.3290  15.91$  6.64$  2.28$
|352>   Q  0.6645  11.9$  9.64$  5.41$
|353>   Q  0.6645  11.75$  10.66$  6.59$
|354>   Q  -1.3290  11.5$  10.01$  6.06$
|355>   Q  0.6645  15.1$  18.62$  7.76$
|356>   Q  0.6645  16.07$  17.7$  8.31$
|357>   Q  -1.3290  15.86$  18.38$  7.92$
|358>   Q  0.6645  13.31$  6.26$  9.12$
|359>   Q  0.6645  12.92$  4.83$  9.45$
|360>   Q  -1.3290  13.02$  5.51$  8.95$
|361>   Q  0.6645  7.95$  19.19$  16.02$
|362>   Q  0.6645  9.45$  19.02$  16.02$
|363>   Q  -1.3290  8.69$  18.94$  15.72$
|364>   Q  0.6645  10.11$  14.23$  21.75$
|365>   Q  0.6645  10.57$  13.41$  20.57$
|366>   Q  -1.3290  10.53$  13.61$  21.38$
|367>   Q  0.6645  12.62$  13.01$  21.86$
|368>   Q  0.6645  13.14$  12.06$  20.69$
|369>   Q  -1.3290  13.21$  12.52$  21.39$
|370>   Q  0.6645  14.06$  12.53$  18.54$
|371>   Q  0.6645  14.56$  11.07$  18.62$
|372>   Q  -1.3290  14.05$  11.71$  18.79$
|373>   Q  0.6645  13.71$  20.38$  12.56$
|374>   Q  0.6645  13.33$  20.86$  11.29$
|375>   Q  -1.3290  13.25$  20.87$  12.1$
|376>   Q  0.6645  14.74$  9.75$  1.16$
|377>   Q  0.6645  14.29$  11.25$  1.2$
|378>   Q  -1.3290  14.32$  10.42$  1.45$
|379>   Q  0.6645  5.32$  3.25$  13.62$
|380>   Q  0.6645  3.89$  3.7$  13.33$
|381>   Q  -1.3290  4.7$  3.79$  13.44$
|382>   Q  0.6645  6.86$  7.86$  7.57$
|383>   Q  0.6645  7.01$  7.65$  9.13$
|384>   Q  -1.3290  6.91$  7.42$  8.3$
|385>   Q  0.6645  8.13$  6.2$  13.42$
|386>   Q  0.6645  9.54$  5.67$  13.38$
|387>   Q  -1.3290  8.74$  5.71$  13.65$
|388>   Q  0.6645  12.67$  17.84$  8.95$
|389>   Q  0.6645  13.27$  19.21$  8.92$
|390>   Q  -1.3290  13.08$  18.47$  8.59$
|391>   Q  0.6645  18.84$  8.74$  9.71$
|392>   Q  0.6645  18.63$  8.15$  8.31$
|393>   Q  -1.3290  18.49$  8.69$  8.93$
|394>   Q  0.6645  11.89$  5.39$  18.39$
|395>   Q  0.6645  11.48$  6.57$  19.34$
|396>   Q  -1.3290  11.5$  5.74$  19.07$
|397>   Q  0.6645  8.96$  3.17$  9.48$
|398>   Q  0.6645  9.47$  2.87$  8.03$
|399>   Q  -1.3290  9.05$  3.3$  8.64$
|400>   Q  0.6645  6.82$  12.92$  19.69$
|401>   Q  0.6645  8.13$  13.33$  19.1$
|402>   Q  -1.3290  7.31$  13.23$  19.11$
|403>   Q  0.6645  5.77$  17.33$  7.67$
|404>   Q  0.6645  4.3$  16.51$  7.78$
|405>   Q  -1.3290  5.17$  16.65$  7.72$
|406>   Q  0.6645  12.82$  9.51$  0.53$
|407>   Q  0.6645  11.38$  10.01$  0.44$
|408>   Q  -1.3290  12.04$  9.5$  0.24$
|409>   Q  0.6645  4.35$  20.72$  10.96$
|410>   Q  0.6645  4.64$  20.56$  9.5$
|411>   Q  -1.3290  4.85$  20.79$  10.3$
|412>   Q  0.6645  14.64$  14.06$  13.46$
|413>   Q  0.6645  15.09$  14.82$  14.76$
|414>   Q  -1.3290  14.55$  14.41$  14.23$
|415>   Q  0.6645  5.93$  15.5$  13.58$
|416>   Q  0.6645  6$  17$  13.67$
|417>   Q  -1.3290  5.66$  16.26$  13.76$
|418>   Q  0.6645  5.2$  12.63$  2.84$
|419>   Q  0.6645  4.28$  13.04$  1.74$
|420>   Q  -1.3290  5.02$  12.97$  2.1$
|421>   Q  0.6645  3.9$  16.16$  10.73$
|422>   Q  0.6645  4.8$  15.27$  11.62$
|423>   Q  -1.3290  4.13$  15.43$  11.14$
|424>   Q  0.6645  19.93$  9.51$  11.18$
|425>   Q  0.6645  21.09$  8.54$  11.35$
|426>   Q  -1.3290  20.26$  8.76$  11.28$
|427>   Q  0.6645  4.15$  6.36$  13.35$
|428>   Q  0.6645  4.05$  6.59$  14.93$
|429>   Q  -1.3290  4.08$  6.83$  14.09$
|430>   Q  0.6645  7.02$  8.06$  12.63$
|431>   Q  0.6645  5.98$  7.7$  13.84$
|432>   Q  -1.3290  6.74$  7.73$  13.41$
|433>   Q  0.6645  2.07$  13.6$  12.95$
|434>   Q  0.6645  2.79$  13.94$  11.61$
|435>   Q  -1.3290  2.31$  13.52$  12.13$
|436>   Q  0.6645  4.56$  11.18$  11.42$
|437>   Q  0.6645  3.43$  12.05$  11.32$
|438>   Q  -1.3290  3.81$  11.36$  11.18$
|439>   Q  0.6645  6.7$  4.72$  10.53$
|440>   Q  0.6645  6.19$  4.65$  12.03$
|441>   Q  -1.3290  6.7$  4.84$  11.37$
|442>   Q  0.6645  15.67$  4.09$  16.93$
|443>   Q  0.6645  16.03$  4.09$  15.4$
|444>   Q  -1.3290  15.99$  3.79$  16.19$
|445>   Q  0.6645  12.51$  10.17$  3.05$
|446>   Q  0.6645  11.23$  10.58$  2.33$
|447>   Q  -1.3290  11.78$  10.55$  2.98$
|448>   Q  0.6645  3.52$  10.85$  3.91$
|449>   Q  0.6645  4.83$  11.09$  4.6$
|450>   Q  -1.3290  4.23$  10.61$  4.27$
|451>   Q  0.6645  11.01$  15.93$  1.27$
|452>   Q  0.6645  12.14$  14.94$  1.87$
|453>   Q  -1.3290  11.76$  15.7$  1.64$
|454>   Q  0.6645  16.05$  16.8$  13.87$
|455>   Q  0.6645  17.28$  17.48$  14.11$
|456>   Q  -1.3290  16.87$  16.86$  13.83$
|457>   Q  0.6645  10.23$  -0.05$  15.32$
|458>   Q  0.6645  9.69$  1.36$  15.44$
|459>   Q  -1.3290  9.97$  0.69$  15.01$
|460>   Q  0.6645  8.89$  7.75$  3.84$
|461>   Q  0.6645  7.96$  6.65$  3.58$
|462>   Q  -1.3290  8.37$  7.36$  3.34$
|463>   Q  0.6645  13.62$  15.95$  9.79$
|464>   Q  0.6645  12.7$  16.3$  10.9$
|465>   Q  -1.3290  12.88$  16.07$  10.12$
|466>   Q  0.6645  12.46$  12.55$  2.68$
|467>   Q  0.6645  13.67$  13.46$  2.9$
|468>   Q  -1.3290  12.91$  13.25$  2.57$
|469>   Q  0.6645  12.35$  1.97$  16.93$
|470>   Q  0.6645  11.13$  2.22$  18.03$
|471>   Q  -1.3290  11.59$  2.31$  17.3$
|472>   Q  0.6645  4.92$  15.53$  17.62$
|473>   Q  0.6645  3.59$  14.87$  16.99$
|474>   Q  -1.3290  4.43$  15.04$  17.06$
|475>   Q  0.6645  19.55$  6.54$  16.59$
|476>   Q  0.6645  20.69$  7.51$  16.21$
|477>   Q  -1.3290  20.05$  7.02$  16.03$
|478>   Q  0.6645  19.14$  6.53$  18.78$
|479>   Q  0.6645  18.72$  5.18$  18.12$
|480>   Q  -1.3290  18.85$  6.01$  18.18$
|481>   Q  0.6645  2.12$  13.08$  8.41$
|482>   Q  0.6645  1.24$  12.91$  7.13$
|483>   Q  -1.3290  1.41$  13.15$  7.94$
|484>   Q  0.6645  0.3$  11.91$  14.44$
|485>   Q  0.6645  1.68$  11.33$  14.46$
|486>   Q  -1.3290  1.08$  11.89$  14.63$
|487>   Q  0.6645  6.14$  16.25$  2.44$
|488>   Q  0.6645  5.07$  15.11$  2.5$
|489>   Q  -1.3290  5.35$  15.91$  2.48$
|490>   Q  0.6645  11.29$  5.62$  8.05$
|491>   Q  0.6645  9.88$  4.84$  8.25$
|492>   Q  -1.3290  10.47$  5.37$  7.86$
|493>   Q  0.6645  7.05$  1.47$  13.81$
|494>   Q  0.6645  7.6$  2.54$  14.97$
|495>   Q  -1.3290  7.01$  2.13$  14.47$
|496>   Q  0.6645  19.52$  8.59$  12.89$
|497>   Q  0.6645  19.44$  8.09$  14.28$
|498>   Q  -1.3290  19.19$  8.53$  13.66$
|499>   Q  0.6645  8.84$  10.67$  0.98$
|500>   Q  0.6645  9.72$  11.92$  0.66$
|501>   Q  -1.3290  9.56$  11.1$  0.84$
|502>   Q  0.6645  17.43$  15.62$  17.85$
|503>   Q  0.6645  17.96$  15.87$  16.4$
|504>   Q  -1.3290  17.39$  15.9$  17.05$
|505>   Q  0.6645  3.15$  9.04$  13.82$
|506>   Q  0.6645  3.33$  10.14$  12.86$
|507>   Q  -1.3290  2.91$  9.71$  13.4$
|508>   Q  0.6645  19.69$  10.86$  14.47$
|509>   Q  0.6645  19.65$  12.37$  14.26$
|510>   Q  -1.3290  19.99$  11.6$  14.25$
|511>   Q  0.6645  11.35$  4.8$  6.03$
|512>   Q  0.6645  11.35$  3.5$  5.54$
|513>   Q  -1.3290  11.6$  4.26$  5.5$
|514>   Q  0.6645  19.91$  15.39$  8.53$
|515>   Q  0.6645  20.13$  16.89$  8.86$
|516>   Q  -1.3290  19.9$  16.22$  8.38$
|517>   Q  0.6645  15.18$  8.61$  9.45$
|518>   Q  0.6645  15.73$  8.97$  8.03$
|519>   Q  -1.3290  15.25$  9.07$  8.75$
|520>   Q  0.6645  3.45$  5.46$  5.81$
|521>   Q  0.6645  2.29$  6.26$  6.34$
|522>   Q  -1.3290  3.07$  5.97$  6.38$
|523>   Q  0.6645  1.11$  8.74$  10.36$
|524>   Q  0.6645  1.62$  8.99$  11.8$
|525>   Q  -1.3290  1.23$  8.57$  11.16$
|526>   Q  0.6645  16.64$  4.87$  6.63$
|527>   Q  0.6645  17.82$  4.84$  7.66$
|528>   Q  -1.3290  17.46$  4.72$  6.91$
|529>   Q  0.6645  0.74$  17.22$  9.66$
|530>   Q  0.6645  -0.12$  18.18$  10.5$
|531>   Q  -1.3290  0.15$  17.43$  10.22$
|532>   Q  0.6645  7.14$  10.79$  15.42$
|533>   Q  0.6645  6.75$  12.17$  15.28$
|534>   Q  -1.3290  6.87$  11.41$  14.98$
|535>   Q  0.6645  6.04$  8.52$  5.71$
|536>   Q  0.6645  7.41$  9.19$  5.76$
|537>   Q  -1.3290  6.64$  9.01$  6.02$
|538>   Q  0.6645  4.5$  11.92$  17.86$
|539>   Q  0.6645  4.23$  12.99$  16.83$
|540>   Q  -1.3290  4.18$  12.19$  17.13$
|541>   Q  0.6645  1.55$  15.3$  8$
|542>   Q  0.6645  1.76$  16.8$  7.37$
|543>   Q  -1.3290  1.78$  16.14$  7.98$
|544>   Q  0.6645  9.87$  18.88$  9.84$
|545>   Q  0.6645  9.54$  20.4$  9.55$
|546>   Q  -1.3290  9.81$  19.6$  9.36$
|547>   Q  0.6645  2.67$  20.24$  8$
|548>   Q  0.6645  4.08$  19.83$  7.57$
|549>   Q  -1.3290  3.45$  20.01$  8.12$
|550>   Q  0.6645  1.49$  16.43$  13.29$
|551>   Q  0.6645  0.62$  16.78$  12.19$
|552>   Q  -1.3290  0.82$  16.8$  12.99$
|553>   Q  0.6645  9.81$  3.57$  16.3$
|554>   Q  0.6645  8.84$  4.18$  15.24$
|555>   Q  -1.3290  9.07$  3.63$  15.84$
|556>   Q  0.6645  21.03$  15.52$  10.82$
|557>   Q  0.6645  20.88$  14.06$  10.88$
|558>   Q  -1.3290  20.62$  14.82$  11.05$
|559>   Q  0.6645  11.25$  6.94$  2.81$
|560>   Q  0.6645  11.72$  7.62$  1.5$
|561>   Q  -1.3290  11.76$  7.38$  2.32$
|562>   Q  0.6645  5.78$  13.17$  5.07$
|563>   Q  0.6645  6.87$  12.15$  4.68$
|564>   Q  -1.3290  6.1$  12.46$  4.74$
|565>   Q  0.6645  9.95$  18.09$  7.65$
|566>   Q  0.6645  10.14$  16.64$  7.21$
|567>   Q  -1.3290  9.81$  17.4$  7.17$
|568>   Q  0.6645  8.68$  16.19$  0.06$
|569>   Q  0.6645  8.72$  15.27$  1.34$
|570>   Q  -1.3290  9.04$  15.78$  0.71$
|571>   Q  0.6645  17.84$  9.35$  5.32$
|572>   Q  0.6645  18.62$  10.71$  4.92$
|573>   Q  -1.3290  18.4$  9.86$  4.91$
|574>   Q  0.6645  13.94$  6.14$  17.16$
|575>   Q  0.6645  12.69$  6.96$  17.32$
|576>   Q  -1.3290  13.1$  6.32$  17.07$
|577>   Q  0.6645  12.61$  4.19$  21.72$
|578>   Q  0.6645  12.38$  4.57$  20.33$
|579>   Q  -1.3290  12.87$  4.42$  20.97$
|580>   Q  0.6645  12.25$  17.1$  17.85$
|581>   Q  0.6645  11.81$  17.09$  19.37$
|582>   Q  -1.3290  12$  17.46$  18.58$
|583>   Q  0.6645  7.11$  6.2$  18.03$
|584>   Q  0.6645  7.51$  7.47$  17.48$
|585>   Q  -1.3290  6.93$  6.96$  17.77$
|586>   Q  0.6645  14.3$  5.38$  2.25$
|587>   Q  0.6645  12.7$  5.36$  2.5$
|588>   Q  -1.3290  13.51$  5.02$  2.38$
|589>   Q  0.6645  5.62$  8.67$  20.64$
|590>   Q  0.6645  6.48$  8.01$  19.61$
|591>   Q  -1.3290  6.25$  8.2$  20.39$
|592>   Q  0.6645  11.45$  20.12$  12.81$
|593>   Q  0.6645  10.71$  19.49$  13.89$
|594>   Q  -1.3290  10.87$  19.61$  13.11$
|595>   Q  0.6645  13.21$  3.08$  11.52$
|596>   Q  0.6645  12.15$  4.18$  11.41$
|597>   Q  -1.3290  12.76$  3.7$  11.13$
|598>   Q  0.6645  4.08$  7.38$  5.11$
|599>   Q  0.6645  4.39$  8.61$  4.12$
|600>   Q  -1.3290  4.53$  7.86$  4.55$
|601>   Q  0.6645  12.71$  8.23$  3.76$
|602>   Q  0.6645  13.88$  8.13$  4.71$
|603>   Q  -1.3290  13.25$  8.53$  4.32$
|604>   Q  0.6645  19.69$  11.27$  12.47$
|605>   Q  0.6645  20.46$  11.59$  11.12$
|606>   Q  -1.3290  19.79$  11.3$  11.64$
|607>   Q  0.6645  15.89$  15.75$  5.71$
|608>   Q  0.6645  15.19$  15.26$  4.47$
|609>   Q  -1.3290  15.28$  15.75$  5.15$
|610>   Q  0.6645  20.39$  6.22$  6.73$
|611>   Q  0.6645  20.76$  7.67$  7.41$
|612>   Q  -1.3290  20.24$  7$  7.11$
|613>   Q  0.6645  2.38$  10.49$  7.4$
|614>   Q  0.6645  2.73$  10.6$  5.94$
|615>   Q  -1.3290  2.22$  10.52$  6.57$
|616>   Q  0.6645  18.3$  2.19$  13.16$
|617>   Q  0.6645  17.28$  3.23$  13.26$
|618>   Q  -1.3290  17.53$  2.46$  13.08$
|619>   Q  0.6645  17.74$  16.27$  12.06$
|620>   Q  0.6645  18.73$  15.44$  11.34$
|621>   Q  -1.3290  18.09$  15.96$  11.37$
|622>   Q  0.6645  7.94$  16.16$  4.36$
|623>   Q  0.6645  8.92$  16.63$  3.27$
|624>   Q  -1.3290  8.17$  16.38$  3.58$
|625>   Q  0.6645  18.71$  4.13$  10.14$
|626>   Q  0.6645  17.98$  3$  9.34$
|627>   Q  -1.3290  18.07$  3.75$  9.74$
|628>   Q  0.6645  4.97$  17.11$  3.96$
|629>   Q  0.6645  5.48$  16.96$  5.42$
|630>   Q  -1.3290  4.92$  17.13$  4.81$
|631>   Q  0.6645  17.58$  13.32$  13.74$
|632>   Q  0.6645  17.49$  13.48$  15.21$
|633>   Q  -1.3290  17.81$  13.65$  14.45$
|634>   Q  0.6645  8.26$  9.08$  20.17$
|635>   Q  0.6645  9.06$  9.95$  19.18$
|636>   Q  -1.3290  8.69$  9.75$  19.92$
|637>   Q  0.6645  16.03$  4.89$  12.84$
|638>   Q  0.6645  16.99$  5.48$  13.96$
|639>   Q  -1.3290  16.32$  5.05$  13.64$
|640>   Q  0.6645  18.09$  12.17$  3.3$
|641>   Q  0.6645  18.5$  13.23$  4.35$
|642>   Q  -1.3290  18.13$  12.53$  4.05$
|643>   Q  0.6645  3.29$  6.59$  10.54$
|644>   Q  0.6645  2.19$  7.03$  11.35$
|645>   Q  -1.3290  2.75$  6.47$  11.12$
|646>   Q  0.6645  3.24$  14.41$  5.07$
|647>   Q  0.6645  4.21$  15.49$  5.37$
|648>   Q  -1.3290  3.94$  14.7$  5.4$
|649>   Q  0.6645  18.78$  9.54$  18.68$
|650>   Q  0.6645  19.67$  9.68$  17.56$
|651>   Q  -1.3290  19.09$  9.95$  18.05$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.660000   11.920000   11.030000
  H      9.990000   12.930000   11.270000
  H      9.680000   11.340000   11.950000
  C     10.480000   11.240000   10.020000
  H     10.000000   10.200000    9.930000
  H     10.290000   11.740000    9.050000
  C     11.980000   11.220000   10.470000
  H     12.380000   12.240000   10.510000
  H     12.510000   10.720000    9.710000
  C     12.310000   10.600000   11.820000
  H     12.000000   11.260000   12.680000
  H     13.410000   10.610000   11.970000
  O     11.770000    9.260000   12.030000
  H     12.340000    8.840000   12.720000
  O      8.370000   12.110000   10.570000
  H      8.380000   12.850000    9.900000
  O     10.330000    7.810000   10.230000
  H     10.720000    7.810000    9.360000
  H     10.830000    8.470000   10.750000
  O     13.310000    9.350000   15.710000
  H     12.460000    9.850000   15.580000
  H     13.460000    8.620000   15.070000
  O      8.640000   13.980000    8.550000
  H      8.470000   14.690000    9.150000
  H      7.760000   13.970000    8.170000
  O     10.680000   10.740000   14.990000
  H      9.770000   10.340000   15.130000
  H     10.650000   11.570000   14.460000
  O      9.950000   15.400000   12.380000
  H      9.060000   14.980000   12.370000
  H     10.000000   15.800000   13.260000
  O     13.290000    7.330000   13.650000
  H     12.480000    6.770000   13.610000
  H     14.070000    6.750000   13.740000
  O      9.270000   17.890000   11.270000
  H      9.700000   18.390000   11.930000
  H      9.420000   16.960000   11.510000
  O      7.310000   14.560000   12.150000
  H      6.960000   13.630000   12.040000
  H      7.160000   15.090000   11.310000
  O     10.450000   10.700000   17.940000
  H     11.100000   10.130000   18.300000
  H     10.480000   10.620000   16.950000
  O     12.600000   12.760000   16.770000
  H     12.170000   12.180000   17.350000
  H     12.230000   12.550000   15.900000
  O      7.660000    7.610000   10.770000
  H      7.560000    6.700000   11.080000
  H      8.580000    7.620000   10.590000
  O      6.750000   15.900000   10.040000
  H      6.730000   16.880000   10.110000
  H      6.220000   15.630000    9.250000
  O     15.640000   10.760000   14.690000
  H     15.980000   10.010000   14.210000
  H     14.790000   10.410000   15.000000
  O      9.270000   15.710000   15.060000
  H      9.140000   16.660000   15.190000
  H      8.360000   15.330000   15.070000
  O      6.270000   11.300000   11.890000
  H      6.290000   11.330000   12.850000
  H      7.160000   11.500000   11.580000
  O      8.370000    9.200000   15.730000
  H      8.890000    8.480000   16.130000
  H      7.960000    8.840000   14.930000
  O     14.810000    7.550000   11.070000
  H     14.960000    6.630000   10.870000
  H     13.930000    7.730000   11.350000
  O     13.880000   13.740000    8.260000
  H     13.820000   12.970000    7.730000
  H     12.970000   14.010000    8.320000
  O     15.910000   12.770000   12.540000
  H     15.690000   12.000000   13.060000
  H     15.930000   12.540000   11.590000
  O     14.550000    8.980000   18.170000
  H     14.190000    9.060000   17.270000
  H     15.130000    8.190000   18.220000
  O     12.410000    8.450000    8.280000
  H     12.110000    8.910000    7.530000
  H     13.350000    8.700000    8.350000
  O      7.410000   16.140000    6.030000
  H      8.190000   16.600000    6.430000
  H      7.190000   15.360000    6.580000
  O     10.510000    5.150000   11.530000
  H      9.630000    4.700000   11.340000
  H     10.440000    6.080000   11.180000
  O     15.810000   12.120000    9.810000
  H     15.070000   12.590000    9.400000
  H     15.650000   11.130000    9.700000
  O      6.180000   13.820000    7.370000
  H      5.870000   12.910000    7.330000
  H      5.310000   14.250000    7.250000
  O     11.100000   15.060000    8.040000
  H     10.370000   14.460000    8.040000
  H     11.310000   15.390000    8.890000
  O     11.800000   13.440000   13.960000
  H     11.350000   14.080000   13.440000
  H     12.630000   13.910000   14.250000
  Q      7.440000   12.030000   21.950000
  Q      7.590000   11.130000   20.680000
  Q      7.170000   11.680000   21.210000
  Q      9.560000    2.490000   11.910000
  Q      8.220000    3.110000   11.540000
  Q      8.990000    2.800000   11.370000
  Q     12.910000   20.120000    4.210000
  Q     12.470000   19.000000    5.170000
  Q     12.400000   19.770000    4.770000
  Q     -0.610000    9.660000    8.200000
  Q      0.640000    9.170000    7.460000
  Q      0.030000    9.140000    8.030000
  Q     10.810000   20.430000    6.020000
  Q     10.230000   20.340000    7.560000
  Q     10.290000   20.590000    6.700000
  Q     11.180000    1.950000   14.070000
  Q     12.620000    2.110000   13.900000
  Q     11.850000    2.380000   13.920000
  Q      8.710000   20.160000    5.890000
  Q      8.450000   19.380000    4.620000
  Q      8.220000   19.830000    5.280000
  Q     15.630000   14.170000    2.040000
  Q     16.480000   14.110000    3.250000
  Q     15.760000   14.120000    2.840000
  Q     17.460000   13.880000   19.490000
  Q     17.090000   13.010000   18.220000
  Q     17.050000   13.290000   19.050000
  Q      0.200000   12.810000    9.330000
  Q      0.830000   12.650000   10.790000
  Q      0.210000   12.750000   10.200000
  Q     13.450000   17.610000   12.970000
  Q     12.030000   18.150000   12.520000
  Q     12.650000   17.560000   12.670000
  Q     10.170000    6.260000   17.250000
  Q      9.630000    6.320000   15.700000
  Q      9.700000    6.550000   16.570000
  Q      7.720000   18.180000   12.350000
  Q      7.760000   18.640000   13.830000
  Q      7.410000   18.490000   13.080000
  Q      6.610000   19.270000    2.300000
  Q      7.360000   17.960000    2.670000
  Q      7.270000   18.750000    2.370000
  Q     12.060000   15.220000    5.910000
  Q     12.350000   14.800000    4.530000
  Q     12.060000   14.700000    5.280000
  Q      6.410000   19.350000    6.430000
  Q      6.660000   19.290000    7.950000
  Q      6.220000   19.230000    7.230000
  Q     16.190000   11.710000    4.230000
  Q     15.290000   10.530000    3.590000
  Q     15.640000   11.040000    4.220000
  Q     15.770000    7.970000   12.540000
  Q     17.060000    8.250000   13.400000
  Q     16.230000    8.290000   13.160000
  Q      6.120000   14.300000   16.070000
  Q      7.030000   13.640000   17.220000
  Q      6.790000   13.810000   16.400000
  Q     19.520000   12.110000    8.380000
  Q     19.220000   10.640000    8.160000
  Q     19.680000   11.320000    8.100000
  Q      6.640000    9.770000    1.330000
  Q      7.660000    8.980000    2.290000
  Q      7.340000    9.680000    1.840000
  Q      7.790000   20.870000   12.940000
  Q      8.350000   21.790000   14.060000
  Q      7.850000   21.580000   13.390000
  Q     10.200000   12.460000   18.360000
  Q     10.580000   14.010000   18.300000
  Q     10.270000   13.290000   18.640000
  Q     18.640000   13.590000    9.840000
  Q     17.450000   12.830000    9.250000
  Q     18.160000   13.280000    9.220000
  Q     17.890000   11.300000   17.140000
  Q     16.760000   11.590000   16.120000
  Q     17.340000   11.800000   16.710000
  Q     16.210000    9.640000    5.790000
  Q     15.980000    8.130000    5.910000
  Q     16.300000    8.870000    6.120000
  Q     10.110000    4.740000   20.040000
  Q      9.050000    5.320000   21.060000
  Q      9.540000    4.760000   20.700000
  Q      7.940000   17.440000   17.430000
  Q      8.210000   15.870000   17.170000
  Q      7.830000   16.560000   17.500000
  Q     14.980000    6.000000    5.460000
  Q     15.520000    6.790000    4.210000
  Q     15.240000    6.700000    5.020000
  Q     14.190000    0.970000   12.610000
  Q     15.470000    1.880000   12.500000
  Q     14.620000    1.680000   12.470000
  Q     20.420000   15.740000   14.870000
  Q     19.060000   15.110000   14.880000
  Q     19.690000   15.550000   15.200000
  Q     12.390000    1.180000    7.710000
  Q     12.140000    1.760000    9.090000
  Q     12.230000    1.140000    8.520000
  Q      9.710000   10.590000    4.490000
  Q      8.580000   10.790000    3.350000
  Q      8.930000   10.840000    4.140000
  Q     12.850000   17.270000   15.720000
  Q     11.990000   17.400000   14.520000
  Q     12.310000   17.640000   15.220000
  Q     18.340000   17.790000   11.260000
  Q     18.240000   18.980000   12.300000
  Q     18.380000   18.630000   11.540000
  Q     17.940000   16.060000    7.340000
  Q     17.470000   14.590000    7.350000
  Q     17.510000   15.380000    7.050000
  Q     15.530000   19.530000   13.370000
  Q     14.530000   19.470000   14.330000
  Q     14.850000   19.220000   13.600000
  Q      4.440000   16.980000   16.180000
  Q      4.850000   18.390000   16.740000
  Q      4.310000   17.770000   16.460000
  Q     11.190000   15.260000   16.360000
  Q     12.410000   14.570000   16.850000
  Q     11.800000   15.150000   16.890000
  Q     14.580000    0.540000   17.220000
  Q     14.980000    2.050000   16.790000
  Q     14.490000    1.390000   17.020000
  Q     10.820000    4.800000    3.700000
  Q      9.480000    4.890000    3.100000
  Q     10.290000    4.900000    3.040000
  Q      5.220000    7.050000    9.100000
  Q      3.850000    6.920000    8.440000
  Q      4.370000    7.140000    9.060000
  Q      7.410000   13.130000    2.240000
  Q      8.530000   13.550000    2.850000
  Q      8.130000   13.450000    2.190000
  Q      9.780000    1.950000    5.480000
  Q     10.420000    1.120000    6.560000
  Q     10.220000    1.850000    6.190000
  Q      6.790000    5.270000    7.160000
  Q      7.350000    3.780000    7.430000
  Q      6.900000    4.430000    7.030000
  Q      4.250000   18.960000    4.930000
  Q      4.150000   20.300000    4.160000
  Q      3.890000   19.700000    4.700000
  Q     15.620000   15.480000    8.510000
  Q     16.520000   15.800000    9.780000
  Q     15.830000   15.900000    9.250000
  Q      5.950000   10.560000    9.160000
  Q      5.980000   10.340000    7.600000
  Q      5.860000   10.770000    8.350000
  Q     12.970000   17.800000    6.720000
  Q     13.710000   16.920000    5.730000
  Q     13.080000   17.420000    5.990000
  Q     17.090000    6.620000   17.910000
  Q     16.030000    6.430000   19.040000
  Q     16.330000    6.690000   18.290000
  Q     15.250000   14.500000   19.110000
  Q     13.840000   15.030000   19.590000
  Q     14.480000   14.870000   19.020000
  Q     12.040000    9.040000   20.080000
  Q     12.910000    8.830000   18.920000
  Q     12.210000    8.750000   19.320000
  Q     19.680000    5.490000   12.760000
  Q     19.880000    5.900000   14.310000
  Q     19.490000    5.470000   13.630000
  Q      3.780000   18.310000   11.540000
  Q      4.020000   18.660000   10.130000
  Q      3.920000   18.130000   10.740000
  Q      5.510000    5.070000   15.370000
  Q      5.780000    5.790000   16.650000
  Q      5.300000    5.420000   16.090000
  Q      4.190000   12.610000    9.240000
  Q      4.070000   14.010000    9.510000
  Q      3.780000   13.300000    9.270000
  Q     14.590000    4.230000   10.830000
  Q     16.130000    4.320000   10.650000
  Q     15.360000    4.550000   10.940000
  Q     10.060000    8.460000    6.020000
  Q     10.000000    6.980000    6.190000
  Q      9.870000    7.670000    5.780000
  Q     10.270000   17.510000    5.070000
  Q     11.330000   16.720000    4.140000
  Q     10.660000   17.240000    4.340000
  Q      7.610000    4.790000    4.870000
  Q      7.550000    4.230000    3.510000
  Q      7.740000    4.810000    4.080000
  Q      9.520000   12.630000    4.550000
  Q     10.290000   13.860000    4.960000
  Q      9.600000   13.420000    4.760000
  Q     11.730000   19.690000   15.590000
  Q     11.610000   20.550000   16.830000
  Q     11.370000   20.230000   16.120000
  Q      3.510000   15.570000   13.910000
  Q      2.630000   15.030000   14.960000
  Q      2.780000   15.520000   14.310000
  Q     14.310000    4.100000   19.740000
  Q     14.260000    3.200000   18.520000
  Q     14.590000    3.770000   19.000000
  Q     14.110000   15.760000   17.210000
  Q     15.200000   16.530000   16.590000
  Q     14.400000   16.320000   16.700000
  Q      3.070000   10.550000   16.480000
  Q      2.600000    8.950000   16.330000
  Q      2.530000    9.840000   16.430000
  Q      3.220000   10.270000    9.820000
  Q      3.400000    8.980000    9.070000
  Q      3.020000    9.700000    9.250000
  Q      8.010000   21.870000    9.850000
  Q      8.930000   22.240000   11.010000
  Q      8.610000   21.730000   10.450000
  Q     17.180000   21.210000    9.870000
  Q     16.990000   19.850000   10.590000
  Q     16.820000   20.640000   10.390000
  Q     20.470000    6.380000   11.050000
  Q     21.030000    4.990000   10.760000
  Q     20.410000    5.570000   10.920000
  Q     13.700000   21.530000    9.100000
  Q     15.020000   20.910000    9.700000
  Q     14.200000   20.910000    9.440000
  Q     13.960000    4.810000    7.210000
  Q     13.710000    4.330000    5.820000
  Q     14.200000    4.620000    6.420000
  Q     11.730000    4.510000   14.520000
  Q     11.960000    5.590000   15.530000
  Q     11.630000    5.270000   14.850000
  Q      7.990000   19.370000    9.500000
  Q      6.620000   19.760000   10.060000
  Q      7.170000   19.240000    9.720000
  Q     13.980000   11.330000    5.720000
  Q     13.180000   12.670000    5.650000
  Q     13.410000   11.920000    5.950000
  Q     16.050000    7.400000    1.890000
  Q     16.400000    5.960000    2.360000
  Q     15.910000    6.640000    2.280000
  Q     11.900000    9.640000    5.410000
  Q     11.750000   10.660000    6.590000
  Q     11.500000   10.010000    6.060000
  Q     15.100000   18.620000    7.760000
  Q     16.070000   17.700000    8.310000
  Q     15.860000   18.380000    7.920000
  Q     13.310000    6.260000    9.120000
  Q     12.920000    4.830000    9.450000
  Q     13.020000    5.510000    8.950000
  Q      7.950000   19.190000   16.020000
  Q      9.450000   19.020000   16.020000
  Q      8.690000   18.940000   15.720000
  Q     10.110000   14.230000   21.750000
  Q     10.570000   13.410000   20.570000
  Q     10.530000   13.610000   21.380000
  Q     12.620000   13.010000   21.860000
  Q     13.140000   12.060000   20.690000
  Q     13.210000   12.520000   21.390000
  Q     14.060000   12.530000   18.540000
  Q     14.560000   11.070000   18.620000
  Q     14.050000   11.710000   18.790000
  Q     13.710000   20.380000   12.560000
  Q     13.330000   20.860000   11.290000
  Q     13.250000   20.870000   12.100000
  Q     14.740000    9.750000    1.160000
  Q     14.290000   11.250000    1.200000
  Q     14.320000   10.420000    1.450000
  Q      5.320000    3.250000   13.620000
  Q      3.890000    3.700000   13.330000
  Q      4.700000    3.790000   13.440000
  Q      6.860000    7.860000    7.570000
  Q      7.010000    7.650000    9.130000
  Q      6.910000    7.420000    8.300000
  Q      8.130000    6.200000   13.420000
  Q      9.540000    5.670000   13.380000
  Q      8.740000    5.710000   13.650000
  Q     12.670000   17.840000    8.950000
  Q     13.270000   19.210000    8.920000
  Q     13.080000   18.470000    8.590000
  Q     18.840000    8.740000    9.710000
  Q     18.630000    8.150000    8.310000
  Q     18.490000    8.690000    8.930000
  Q     11.890000    5.390000   18.390000
  Q     11.480000    6.570000   19.340000
  Q     11.500000    5.740000   19.070000
  Q      8.960000    3.170000    9.480000
  Q      9.470000    2.870000    8.030000
  Q      9.050000    3.300000    8.640000
  Q      6.820000   12.920000   19.690000
  Q      8.130000   13.330000   19.100000
  Q      7.310000   13.230000   19.110000
  Q      5.770000   17.330000    7.670000
  Q      4.300000   16.510000    7.780000
  Q      5.170000   16.650000    7.720000
  Q     12.820000    9.510000    0.530000
  Q     11.380000   10.010000    0.440000
  Q     12.040000    9.500000    0.240000
  Q      4.350000   20.720000   10.960000
  Q      4.640000   20.560000    9.500000
  Q      4.850000   20.790000   10.300000
  Q     14.640000   14.060000   13.460000
  Q     15.090000   14.820000   14.760000
  Q     14.550000   14.410000   14.230000
  Q      5.930000   15.500000   13.580000
  Q      6.000000   17.000000   13.670000
  Q      5.660000   16.260000   13.760000
  Q      5.200000   12.630000    2.840000
  Q      4.280000   13.040000    1.740000
  Q      5.020000   12.970000    2.100000
  Q      3.900000   16.160000   10.730000
  Q      4.800000   15.270000   11.620000
  Q      4.130000   15.430000   11.140000
  Q     19.930000    9.510000   11.180000
  Q     21.090000    8.540000   11.350000
  Q     20.260000    8.760000   11.280000
  Q      4.150000    6.360000   13.350000
  Q      4.050000    6.590000   14.930000
  Q      4.080000    6.830000   14.090000
  Q      7.020000    8.060000   12.630000
  Q      5.980000    7.700000   13.840000
  Q      6.740000    7.730000   13.410000
  Q      2.070000   13.600000   12.950000
  Q      2.790000   13.940000   11.610000
  Q      2.310000   13.520000   12.130000
  Q      4.560000   11.180000   11.420000
  Q      3.430000   12.050000   11.320000
  Q      3.810000   11.360000   11.180000
  Q      6.700000    4.720000   10.530000
  Q      6.190000    4.650000   12.030000
  Q      6.700000    4.840000   11.370000
  Q     15.670000    4.090000   16.930000
  Q     16.030000    4.090000   15.400000
  Q     15.990000    3.790000   16.190000
  Q     12.510000   10.170000    3.050000
  Q     11.230000   10.580000    2.330000
  Q     11.780000   10.550000    2.980000
  Q      3.520000   10.850000    3.910000
  Q      4.830000   11.090000    4.600000
  Q      4.230000   10.610000    4.270000
  Q     11.010000   15.930000    1.270000
  Q     12.140000   14.940000    1.870000
  Q     11.760000   15.700000    1.640000
  Q     16.050000   16.800000   13.870000
  Q     17.280000   17.480000   14.110000
  Q     16.870000   16.860000   13.830000
  Q     10.230000   -0.050000   15.320000
  Q      9.690000    1.360000   15.440000
  Q      9.970000    0.690000   15.010000
  Q      8.890000    7.750000    3.840000
  Q      7.960000    6.650000    3.580000
  Q      8.370000    7.360000    3.340000
  Q     13.620000   15.950000    9.790000
  Q     12.700000   16.300000   10.900000
  Q     12.880000   16.070000   10.120000
  Q     12.460000   12.550000    2.680000
  Q     13.670000   13.460000    2.900000
  Q     12.910000   13.250000    2.570000
  Q     12.350000    1.970000   16.930000
  Q     11.130000    2.220000   18.030000
  Q     11.590000    2.310000   17.300000
  Q      4.920000   15.530000   17.620000
  Q      3.590000   14.870000   16.990000
  Q      4.430000   15.040000   17.060000
  Q     19.550000    6.540000   16.590000
  Q     20.690000    7.510000   16.210000
  Q     20.050000    7.020000   16.030000
  Q     19.140000    6.530000   18.780000
  Q     18.720000    5.180000   18.120000
  Q     18.850000    6.010000   18.180000
  Q      2.120000   13.080000    8.410000
  Q      1.240000   12.910000    7.130000
  Q      1.410000   13.150000    7.940000
  Q      0.300000   11.910000   14.440000
  Q      1.680000   11.330000   14.460000
  Q      1.080000   11.890000   14.630000
  Q      6.140000   16.250000    2.440000
  Q      5.070000   15.110000    2.500000
  Q      5.350000   15.910000    2.480000
  Q     11.290000    5.620000    8.050000
  Q      9.880000    4.840000    8.250000
  Q     10.470000    5.370000    7.860000
  Q      7.050000    1.470000   13.810000
  Q      7.600000    2.540000   14.970000
  Q      7.010000    2.130000   14.470000
  Q     19.520000    8.590000   12.890000
  Q     19.440000    8.090000   14.280000
  Q     19.190000    8.530000   13.660000
  Q      8.840000   10.670000    0.980000
  Q      9.720000   11.920000    0.660000
  Q      9.560000   11.100000    0.840000
  Q     17.430000   15.620000   17.850000
  Q     17.960000   15.870000   16.400000
  Q     17.390000   15.900000   17.050000
  Q      3.150000    9.040000   13.820000
  Q      3.330000   10.140000   12.860000
  Q      2.910000    9.710000   13.400000
  Q     19.690000   10.860000   14.470000
  Q     19.650000   12.370000   14.260000
  Q     19.990000   11.600000   14.250000
  Q     11.350000    4.800000    6.030000
  Q     11.350000    3.500000    5.540000
  Q     11.600000    4.260000    5.500000
  Q     19.910000   15.390000    8.530000
  Q     20.130000   16.890000    8.860000
  Q     19.900000   16.220000    8.380000
  Q     15.180000    8.610000    9.450000
  Q     15.730000    8.970000    8.030000
  Q     15.250000    9.070000    8.750000
  Q      3.450000    5.460000    5.810000
  Q      2.290000    6.260000    6.340000
  Q      3.070000    5.970000    6.380000
  Q      1.110000    8.740000   10.360000
  Q      1.620000    8.990000   11.800000
  Q      1.230000    8.570000   11.160000
  Q     16.640000    4.870000    6.630000
  Q     17.820000    4.840000    7.660000
  Q     17.460000    4.720000    6.910000
  Q      0.740000   17.220000    9.660000
  Q     -0.120000   18.180000   10.500000
  Q      0.150000   17.430000   10.220000
  Q      7.140000   10.790000   15.420000
  Q      6.750000   12.170000   15.280000
  Q      6.870000   11.410000   14.980000
  Q      6.040000    8.520000    5.710000
  Q      7.410000    9.190000    5.760000
  Q      6.640000    9.010000    6.020000
  Q      4.500000   11.920000   17.860000
  Q      4.230000   12.990000   16.830000
  Q      4.180000   12.190000   17.130000
  Q      1.550000   15.300000    8.000000
  Q      1.760000   16.800000    7.370000
  Q      1.780000   16.140000    7.980000
  Q      9.870000   18.880000    9.840000
  Q      9.540000   20.400000    9.550000
  Q      9.810000   19.600000    9.360000
  Q      2.670000   20.240000    8.000000
  Q      4.080000   19.830000    7.570000
  Q      3.450000   20.010000    8.120000
  Q      1.490000   16.430000   13.290000
  Q      0.620000   16.780000   12.190000
  Q      0.820000   16.800000   12.990000
  Q      9.810000    3.570000   16.300000
  Q      8.840000    4.180000   15.240000
  Q      9.070000    3.630000   15.840000
  Q     21.030000   15.520000   10.820000
  Q     20.880000   14.060000   10.880000
  Q     20.620000   14.820000   11.050000
  Q     11.250000    6.940000    2.810000
  Q     11.720000    7.620000    1.500000
  Q     11.760000    7.380000    2.320000
  Q      5.780000   13.170000    5.070000
  Q      6.870000   12.150000    4.680000
  Q      6.100000   12.460000    4.740000
  Q      9.950000   18.090000    7.650000
  Q     10.140000   16.640000    7.210000
  Q      9.810000   17.400000    7.170000
  Q      8.680000   16.190000    0.060000
  Q      8.720000   15.270000    1.340000
  Q      9.040000   15.780000    0.710000
  Q     17.840000    9.350000    5.320000
  Q     18.620000   10.710000    4.920000
  Q     18.400000    9.860000    4.910000
  Q     13.940000    6.140000   17.160000
  Q     12.690000    6.960000   17.320000
  Q     13.100000    6.320000   17.070000
  Q     12.610000    4.190000   21.720000
  Q     12.380000    4.570000   20.330000
  Q     12.870000    4.420000   20.970000
  Q     12.250000   17.100000   17.850000
  Q     11.810000   17.090000   19.370000
  Q     12.000000   17.460000   18.580000
  Q      7.110000    6.200000   18.030000
  Q      7.510000    7.470000   17.480000
  Q      6.930000    6.960000   17.770000
  Q     14.300000    5.380000    2.250000
  Q     12.700000    5.360000    2.500000
  Q     13.510000    5.020000    2.380000
  Q      5.620000    8.670000   20.640000
  Q      6.480000    8.010000   19.610000
  Q      6.250000    8.200000   20.390000
  Q     11.450000   20.120000   12.810000
  Q     10.710000   19.490000   13.890000
  Q     10.870000   19.610000   13.110000
  Q     13.210000    3.080000   11.520000
  Q     12.150000    4.180000   11.410000
  Q     12.760000    3.700000   11.130000
  Q      4.080000    7.380000    5.110000
  Q      4.390000    8.610000    4.120000
  Q      4.530000    7.860000    4.550000
  Q     12.710000    8.230000    3.760000
  Q     13.880000    8.130000    4.710000
  Q     13.250000    8.530000    4.320000
  Q     19.690000   11.270000   12.470000
  Q     20.460000   11.590000   11.120000
  Q     19.790000   11.300000   11.640000
  Q     15.890000   15.750000    5.710000
  Q     15.190000   15.260000    4.470000
  Q     15.280000   15.750000    5.150000
  Q     20.390000    6.220000    6.730000
  Q     20.760000    7.670000    7.410000
  Q     20.240000    7.000000    7.110000
  Q      2.380000   10.490000    7.400000
  Q      2.730000   10.600000    5.940000
  Q      2.220000   10.520000    6.570000
  Q     18.300000    2.190000   13.160000
  Q     17.280000    3.230000   13.260000
  Q     17.530000    2.460000   13.080000
  Q     17.740000   16.270000   12.060000
  Q     18.730000   15.440000   11.340000
  Q     18.090000   15.960000   11.370000
  Q      7.940000   16.160000    4.360000
  Q      8.920000   16.630000    3.270000
  Q      8.170000   16.380000    3.580000
  Q     18.710000    4.130000   10.140000
  Q     17.980000    3.000000    9.340000
  Q     18.070000    3.750000    9.740000
  Q      4.970000   17.110000    3.960000
  Q      5.480000   16.960000    5.420000
  Q      4.920000   17.130000    4.810000
  Q     17.580000   13.320000   13.740000
  Q     17.490000   13.480000   15.210000
  Q     17.810000   13.650000   14.450000
  Q      8.260000    9.080000   20.170000
  Q      9.060000    9.950000   19.180000
  Q      8.690000    9.750000   19.920000
  Q     16.030000    4.890000   12.840000
  Q     16.990000    5.480000   13.960000
  Q     16.320000    5.050000   13.640000
  Q     18.090000   12.170000    3.300000
  Q     18.500000   13.230000    4.350000
  Q     18.130000   12.530000    4.050000
  Q      3.290000    6.590000   10.540000
  Q      2.190000    7.030000   11.350000
  Q      2.750000    6.470000   11.120000
  Q      3.240000   14.410000    5.070000
  Q      4.210000   15.490000    5.370000
  Q      3.940000   14.700000    5.400000
  Q     18.780000    9.540000   18.680000
  Q     19.670000    9.680000   17.560000
  Q     19.090000    9.950000   18.050000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.254754   22.525536   20.843679
   1 H     1.0000    0     1.008   18.878364   24.434159   21.297214
   2 H     1.0000    0     1.008   18.292549   21.429494   22.582227
   3 C     6.0000    0    12.011   19.804330   21.240522   18.935056
   4 H     1.0000    0     1.008   18.897261   19.275207   18.764981
   5 H     1.0000    0     1.008   19.445282   22.185385   17.102022
   6 C     6.0000    0    12.011   22.638919   21.202727   19.785433
   7 H     1.0000    0     1.008   23.394810   23.130248   19.861022
   8 H     1.0000    0     1.008   23.640474   20.257864   18.349241
   9 C     6.0000    0    12.011   23.262529   20.031097   22.336563
  10 H     1.0000    0     1.008   22.676714   21.278316   23.961727
  11 H     1.0000    0     1.008   25.341227   20.049994   22.620022
  12 O     8.0000    0    15.999   22.242077   17.498864   22.733405
  13 H     1.0000    0     1.008   23.319220   16.705179   24.037316
  14 O     8.0000    0    15.999   15.817008   22.884583   19.974405
  15 H     1.0000    0     1.008   15.835905   24.282981   18.708289
  16 O     8.0000    0    15.999   19.520871   14.758761   19.331898
  17 H     1.0000    0     1.008   20.257864   14.758761   17.687837
  18 H     1.0000    0     1.008   20.465734   16.005980   20.314556
  19 O     8.0000    0    15.999   25.152255   17.668939   29.687598
  20 H     1.0000    0     1.008   23.545988   18.613802   29.441933
  21 H     1.0000    0     1.008   25.435714   16.289439   28.478173
  22 O     8.0000    0    15.999   16.327234   26.418371   16.157158
  23 H     1.0000    0     1.008   16.005980   27.760077   17.290994
  24 H     1.0000    0     1.008   14.664275   26.399474   15.439063
  25 O     8.0000    0    15.999   20.182275   20.295659   28.326995
  26 H     1.0000    0     1.008   18.462624   19.539768   28.591556
  27 H     1.0000    0     1.008   20.125583   21.864131   27.325440
  28 O     8.0000    0    15.999   18.802775   29.101782   23.394810
  29 H     1.0000    0     1.008   17.120919   28.308097   23.375912
  30 H     1.0000    0     1.008   18.897261   29.857673   25.057769
  31 O     8.0000    0    15.999   25.114460   13.851693   25.794762
  32 H     1.0000    0     1.008   23.583782   12.793446   25.719173
  33 H     1.0000    0     1.008   26.588447   12.755651   25.964837
  34 O     8.0000    0    15.999   17.517761   33.807201   21.297214
  35 H     1.0000    0     1.008   18.330343   34.752064   22.544433
  36 H     1.0000    0     1.008   17.801220   32.049755   21.750748
  37 O     8.0000    0    15.999   13.813898   27.514413   22.960173
  38 H     1.0000    0     1.008   13.152494   25.756967   22.752303
  39 H     1.0000    0     1.008   13.530439   28.515967   21.372803
  40 O     8.0000    0    15.999   19.747638   20.220070   33.901687
  41 H     1.0000    0     1.008   20.975960   19.142926   34.581988
  42 H     1.0000    0     1.008   19.804330   20.068892   32.030858
  43 O     8.0000    0    15.999   23.810549   24.112905   31.690707
  44 H     1.0000    0     1.008   22.997967   23.016864   32.786748
  45 H     1.0000    0     1.008   23.111351   23.716063   30.046646
  46 O     8.0000    0    15.999   14.475302   14.380816   20.352350
  47 H     1.0000    0     1.008   14.286330   12.661165   20.938166
  48 H     1.0000    0     1.008   16.213850   14.399713   20.012200
  49 O     8.0000    0    15.999   12.755651   30.046646   18.972850
  50 H     1.0000    0     1.008   12.717857   31.898577   19.105131
  51 H     1.0000    0     1.008   11.754097   29.536419   17.479967
  52 O     8.0000    0    15.999   29.555317   20.333453   27.760077
  53 H     1.0000    0     1.008   30.197824   18.916159   26.853008
  54 H     1.0000    0     1.008   27.949050   19.672049   28.345892
  55 O     8.0000    0    15.999   17.517761   29.687598   28.459276
  56 H     1.0000    0     1.008   17.272097   31.482837   28.704940
  57 H     1.0000    0     1.008   15.798110   28.969502   28.478173
  58 O     8.0000    0    15.999   11.848583   21.353905   22.468844
  59 H     1.0000    0     1.008   11.886377   21.410597   24.282981
  60 H     1.0000    0     1.008   13.530439   21.731851   21.883029
  61 O     8.0000    0    15.999   15.817008   17.385480   29.725392
  62 H     1.0000    0     1.008   16.799665   16.024878   30.481283
  63 H     1.0000    0     1.008   15.042220   16.705179   28.213611
  64 O     8.0000    0    15.999   27.986844   14.267432   20.919268
  65 H     1.0000    0     1.008   28.270303   12.528884   20.541323
  66 H     1.0000    0     1.008   26.323885   14.607583   21.448392
  67 O     8.0000    0    15.999   26.229399   25.964837   15.609138
  68 H     1.0000    0     1.008   26.116015   24.509748   14.607583
  69 H     1.0000    0     1.008   24.509748   26.475063   15.722521
  70 O     8.0000    0    15.999   30.065543   24.131803   23.697166
  71 H     1.0000    0     1.008   29.649803   22.676714   24.679823
  72 H     1.0000    0     1.008   30.103337   23.697166   21.901926
  73 O     8.0000    0    15.999   27.495515   16.969741   34.336324
  74 H     1.0000    0     1.008   26.815214   17.120919   32.635570
  75 H     1.0000    0     1.008   28.591556   15.476857   34.430810
  76 O     8.0000    0    15.999   23.451501   15.968186   15.646932
  77 H     1.0000    0     1.008   22.884583   16.837460   14.229638
  78 H     1.0000    0     1.008   25.227844   16.440617   15.779213
  79 O     8.0000    0    15.999   14.002871   30.500180   11.395049
  80 H     1.0000    0     1.008   15.476857   31.369454   12.150939
  81 H     1.0000    0     1.008   13.587131   29.026193   12.434398
  82 O     8.0000    0    15.999   19.861022    9.732090   21.788542
  83 H     1.0000    0     1.008   18.198063    8.881713   21.429494
  84 H     1.0000    0     1.008   19.728741   11.489535   21.127138
  85 O     8.0000    0    15.999   29.876570   22.903481   18.538213
  86 H     1.0000    0     1.008   28.478173   23.791652   17.763426
  87 H     1.0000    0     1.008   29.574214   21.032652   18.330343
  88 O     8.0000    0    15.999   11.678508   26.116015   13.927282
  89 H     1.0000    0     1.008   11.092692   24.396364   13.851693
  90 H     1.0000    0     1.008   10.034446   26.928597   13.700514
  91 O     8.0000    0    15.999   20.975960   28.459276   15.193398
  92 H     1.0000    0     1.008   19.596460   27.325440   15.193398
  93 H     1.0000    0     1.008   21.372803   29.082885   16.799665
  94 O     8.0000    0    15.999   22.298768   25.397919   26.380577
  95 H     1.0000    0     1.008   21.448392   26.607344   25.397919
  96 H     1.0000    0     1.008   23.867241   26.286091   26.928597
  97 Q     0.6645    0     0.000   14.059562   22.733405   41.479489
  98 Q     0.6645    0     0.000   14.343021   21.032652   39.079536
  99 Q    -1.3290    0     0.000   13.549336   22.072001   40.081091
 100 Q     0.6645    0     0.000   18.065782    4.705418   22.506638
 101 Q     0.6645    0     0.000   15.533549    5.877048   21.807440
 102 Q    -1.3290    0     0.000   16.988638    5.291233   21.486186
 103 Q     0.6645    0     0.000   24.396364   38.021290    7.955747
 104 Q     0.6645    0     0.000   23.564885   35.904797    9.769884
 105 Q    -1.3290    0     0.000   23.432604   37.359886    9.013994
 106 Q     0.6645    0     0.000   -1.152733   18.254754   15.495754
 107 Q     0.6645    0     0.000    1.209425   17.328789   14.097357
 108 Q    -1.3290    0     0.000    0.056692   17.272097   15.174501
 109 Q     0.6645    0     0.000   20.427940   38.607105   11.376151
 110 Q     0.6645    0     0.000   19.331898   38.437030   14.286330
 111 Q    -1.3290    0     0.000   19.445282   38.909461   12.661165
 112 Q     0.6645    0     0.000   21.127138    3.684966   26.588447
 113 Q     0.6645    0     0.000   23.848344    3.987322   26.267193
 114 Q    -1.3290    0     0.000   22.393255    4.497548   26.304988
 115 Q     0.6645    0     0.000   16.459515   38.096879   11.130487
 116 Q     0.6645    0     0.000   15.968186   36.622892    8.730535
 117 Q    -1.3290    0     0.000   15.533549   37.473269    9.977754
 118 Q     0.6645    0     0.000   29.536419   26.777419    3.855041
 119 Q     0.6645    0     0.000   31.142687   26.664036    6.141610
 120 Q    -1.3290    0     0.000   29.782084   26.682933    5.366822
 121 Q     0.6645    0     0.000   32.994618   26.229399   36.830762
 122 Q     0.6645    0     0.000   32.295420   24.585337   34.430810
 123 Q    -1.3290    0     0.000   32.219831   25.114460   35.999283
 124 Q     0.6645    0     0.000    0.377945   24.207392   17.631145
 125 Q     0.6645    0     0.000    1.568473   23.905036   20.390145
 126 Q    -1.3290    0     0.000    0.396842   24.094008   19.275207
 127 Q     0.6645    0     0.000   25.416817   33.278077   24.509748
 128 Q     0.6645    0     0.000   22.733405   34.298529   23.659371
 129 Q    -1.3290    0     0.000   23.905036   33.183591   23.942830
 130 Q     0.6645    0     0.000   19.218515   11.829686   32.597776
 131 Q     0.6645    0     0.000   18.198063   11.943069   29.668700
 132 Q    -1.3290    0     0.000   18.330343   12.377706   31.312762
 133 Q     0.6645    0     0.000   14.588686   34.355221   23.338118
 134 Q     0.6645    0     0.000   14.664275   35.224495   26.134912
 135 Q    -1.3290    0     0.000   14.002871   34.941036   24.717618
 136 Q     0.6645    0     0.000   12.491090   36.415023    4.346370
 137 Q     0.6645    0     0.000   13.908384   33.939481    5.045569
 138 Q    -1.3290    0     0.000   13.738309   35.432365    4.478651
 139 Q     0.6645    0     0.000   22.790097   28.761632   11.168281
 140 Q     0.6645    0     0.000   23.338118   27.967947    8.560459
 141 Q    -1.3290    0     0.000   22.790097   27.778974    9.977754
 142 Q     0.6645    0     0.000   12.113145   36.566201   12.150939
 143 Q     0.6645    0     0.000   12.585576   36.452817   15.023323
 144 Q    -1.3290    0     0.000   11.754097   36.339434   13.662720
 145 Q     0.6645    0     0.000   30.594666   22.128693    7.993542
 146 Q     0.6645    0     0.000   28.893913   19.898816    6.784117
 147 Q    -1.3290    0     0.000   29.555317   20.862577    7.974644
 148 Q     0.6645    0     0.000   29.800981   15.061117   23.697166
 149 Q     0.6645    0     0.000   32.238728   15.590241   25.322330
 150 Q    -1.3290    0     0.000   30.670255   15.665830   24.868796
 151 Q     0.6645    0     0.000   11.565124   27.023084   30.367899
 152 Q     0.6645    0     0.000   13.284775   25.775864   32.541084
 153 Q    -1.3290    0     0.000   12.831240   26.097118   30.991509
 154 Q     0.6645    0     0.000   36.887454   22.884583   15.835905
 155 Q     0.6645    0     0.000   36.320536   20.106686   15.420165
 156 Q    -1.3290    0     0.000   37.189810   21.391700   15.306782
 157 Q     0.6645    0     0.000   12.547782   18.462624    2.513336
 158 Q     0.6645    0     0.000   14.475302   16.969741    4.327473
 159 Q    -1.3290    0     0.000   13.870590   18.292549    3.477096
 160 Q     0.6645    0     0.000   14.720967   39.438584   24.453056
 161 Q     0.6645    0     0.000   15.779213   41.177132   26.569549
 162 Q    -1.3290    0     0.000   14.834350   40.780290   25.303433
 163 Q     0.6645    0     0.000   19.275207   23.545988   34.695372
 164 Q     0.6645    0     0.000   19.993302   26.475063   34.581988
 165 Q    -1.3290    0     0.000   19.407487   25.114460   35.224495
 166 Q     0.6645    0     0.000   35.224495   25.681378   18.594905
 167 Q     0.6645    0     0.000   32.975721   24.245186   17.479967
 168 Q    -1.3290    0     0.000   34.317427   25.095563   17.423275
 169 Q     0.6645    0     0.000   33.807201   21.353905   32.389906
 170 Q     0.6645    0     0.000   31.671810   21.901926   30.462385
 171 Q    -1.3290    0     0.000   32.767851   22.298768   31.577324
 172 Q     0.6645    0     0.000   30.632461   18.216960   10.941514
 173 Q     0.6645    0     0.000   30.197824   15.363473   11.168281
 174 Q    -1.3290    0     0.000   30.802536   16.761871   11.565124
 175 Q     0.6645    0     0.000   19.105131    8.957302   37.870112
 176 Q     0.6645    0     0.000   17.102022   10.053343   39.797632
 177 Q    -1.3290    0     0.000   18.027987    8.995096   39.117331
 178 Q     0.6645    0     0.000   15.004426   32.956824   32.937927
 179 Q     0.6645    0     0.000   15.514652   29.989954   32.446598
 180 Q    -1.3290    0     0.000   14.796556   31.293865   33.070207
 181 Q     0.6645    0     0.000   28.308097   11.338357   10.317905
 182 Q     0.6645    0     0.000   29.328550   12.831240    7.955747
 183 Q    -1.3290    0     0.000   28.799426   12.661165    9.486425
 184 Q     0.6645    0     0.000   26.815214    1.833034   23.829447
 185 Q     0.6645    0     0.000   29.234063    3.552685   23.621577
 186 Q    -1.3290    0     0.000   27.627796    3.174740   23.564885
 187 Q     0.6645    0     0.000   38.588208   29.744289   28.100228
 188 Q     0.6645    0     0.000   36.018180   28.553762   28.119125
 189 Q    -1.3290    0     0.000   37.208708   29.385241   28.723837
 190 Q     0.6645    0     0.000   23.413707    2.229877   14.569788
 191 Q     0.6645    0     0.000   22.941275    3.325918   17.177611
 192 Q    -1.3290    0     0.000   23.111351    2.154288   16.100467
 193 Q     0.6645    0     0.000   18.349241   20.012200    8.484870
 194 Q     0.6645    0     0.000   16.213850   20.390145    6.330583
 195 Q    -1.3290    0     0.000   16.875254   20.484631    7.823466
 196 Q     0.6645    0     0.000   24.282981   32.635570   29.706495
 197 Q     0.6645    0     0.000   22.657816   32.881235   27.438823
 198 Q    -1.3290    0     0.000   23.262529   33.334769   28.761632
 199 Q     0.6645    0     0.000   34.657577   33.618228   21.278316
 200 Q     0.6645    0     0.000   34.468605   35.867002   23.243631
 201 Q    -1.3290    0     0.000   34.733166   35.205598   21.807440
 202 Q     0.6645    0     0.000   33.901687   30.349002   13.870590
 203 Q     0.6645    0     0.000   33.013516   27.571104   13.889487
 204 Q    -1.3290    0     0.000   33.089105   29.063988   13.322569
 205 Q     0.6645    0     0.000   29.347447   36.906351   25.265638
 206 Q     0.6645    0     0.000   27.457721   36.792968   27.079775
 207 Q    -1.3290    0     0.000   28.062433   36.320536   25.700275
 208 Q     0.6645    0     0.000    8.390384   32.087550   30.575769
 209 Q     0.6645    0     0.000    9.165172   34.752064   31.634015
 210 Q    -1.3290    0     0.000    8.144720   33.580433   31.104892
 211 Q     0.6645    0     0.000   21.146035   28.837221   30.915920
 212 Q     0.6645    0     0.000   23.451501   27.533310   31.841885
 213 Q    -1.3290    0     0.000   22.298768   28.629351   31.917474
 214 Q     0.6645    0     0.000   27.552207    1.020452   32.541084
 215 Q     0.6645    0     0.000   28.308097    3.873939   31.728502
 216 Q    -1.3290    0     0.000   27.382132    2.626719   32.163139
 217 Q     0.6645    0     0.000   20.446837    9.070685    6.991987
 218 Q     0.6645    0     0.000   17.914604    9.240761    5.858151
 219 Q    -1.3290    0     0.000   19.445282    9.259658    5.744767
 220 Q     0.6645    0     0.000    9.864370   13.322569   17.196508
 221 Q     0.6645    0     0.000    7.275446   13.076905   15.949289
 222 Q    -1.3290    0     0.000    8.258103   13.492645   17.120919
 223 Q     0.6645    0     0.000   14.002871   24.812104    4.232987
 224 Q     0.6645    0     0.000   16.119364   25.605789    5.385719
 225 Q    -1.3290    0     0.000   15.363473   25.416817    4.138500
 226 Q     0.6645    0     0.000   18.481522    3.684966   10.355699
 227 Q     0.6645    0     0.000   19.690946    2.116493   12.396603
 228 Q    -1.3290    0     0.000   19.313001    3.495993   11.697405
 229 Q     0.6645    0     0.000   12.831240    9.958857   13.530439
 230 Q     0.6645    0     0.000   13.889487    7.143165   14.040665
 231 Q    -1.3290    0     0.000   13.039110    8.371487   13.284775
 232 Q     0.6645    0     0.000    8.031336   35.829207    9.316350
 233 Q     0.6645    0     0.000    7.842363   38.361441    7.861261
 234 Q    -1.3290    0     0.000    7.351035   37.227605    8.881713
 235 Q     0.6645    0     0.000   29.517522   29.252961   16.081569
 236 Q     0.6645    0     0.000   31.218276   29.857673   18.481522
 237 Q    -1.3290    0     0.000   29.914365   30.046646   17.479967
 238 Q     0.6645    0     0.000   11.243870   19.955508   17.309891
 239 Q     0.6645    0     0.000   11.300562   19.539768   14.361919
 240 Q    -1.3290    0     0.000   11.073795   20.352350   15.779213
 241 Q     0.6645    0     0.000   24.509748   33.637125   12.698960
 242 Q     0.6645    0     0.000   25.908145   31.974166   10.828131
 243 Q    -1.3290    0     0.000   24.717618   32.919029   11.319460
 244 Q     0.6645    0     0.000   32.295420   12.509987   33.844995
 245 Q     0.6645    0     0.000   30.292310   12.150939   35.980386
 246 Q    -1.3290    0     0.000   30.859228   12.642268   34.563091
 247 Q     0.6645    0     0.000   28.818324   27.401029   36.112666
 248 Q     0.6645    0     0.000   26.153810   28.402584   37.019735
 249 Q    -1.3290    0     0.000   27.363234   28.100228   35.942591
 250 Q     0.6645    0     0.000   22.752303   17.083124   37.945701
 251 Q     0.6645    0     0.000   24.396364   16.686282   35.753618
 252 Q    -1.3290    0     0.000   23.073556   16.535104   36.509509
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 301 Q     0.6645    0     0.000   32.465495   40.081091   18.651597
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 314 Q     0.6645    0     0.000   22.601125   10.563569   29.347447
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 317 Q     0.6645    0     0.000   12.509987   37.340988   19.010645
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 326 Q     0.6645    0     0.000   22.204282   20.144481   12.453295
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 328 Q     0.6645    0     0.000   28.534865   35.186701   14.664275
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 497 Q     0.6645    0     0.000    3.061356   16.988638   22.298768
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 500 Q     0.6645    0     0.000   33.674920    9.146274   14.475302
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 503 Q     0.6645    0     0.000   -0.226767   34.355221   19.842124
 504 Q    -1.3290    0     0.000    0.283459   32.937927   19.313001
 505 Q     0.6645    0     0.000   13.492645   20.390145   29.139577
 506 Q     0.6645    0     0.000   12.755651   22.997967   28.875015
 507 Q    -1.3290    0     0.000   12.982419   21.561775   28.308097
 508 Q     0.6645    0     0.000   11.413946   16.100467   10.790336
 509 Q     0.6645    0     0.000   14.002871   17.366583   10.884823
 510 Q    -1.3290    0     0.000   12.547782   17.026432   11.376151
 511 Q     0.6645    0     0.000    8.503768   22.525536   33.750509
 512 Q     0.6645    0     0.000    7.993542   24.547542   31.804091
 513 Q    -1.3290    0     0.000    7.899055   23.035762   32.371009
 514 Q     0.6645    0     0.000    2.929076   28.912810   15.117809
 515 Q     0.6645    0     0.000    3.325918   31.747399   13.927282
 516 Q    -1.3290    0     0.000    3.363713   30.500180   15.080015
 517 Q     0.6645    0     0.000   18.651597   35.678029   18.594905
 518 Q     0.6645    0     0.000   18.027987   38.550413   18.046885
 519 Q    -1.3290    0     0.000   18.538213   37.038632   17.687837
 520 Q     0.6645    0     0.000    5.045569   38.248057   15.117809
 521 Q     0.6645    0     0.000    7.710083   37.473269   14.305227
 522 Q    -1.3290    0     0.000    6.519555   37.813420   15.344576
 523 Q     0.6645    0     0.000    2.815692   31.048200   25.114460
 524 Q     0.6645    0     0.000    1.171630   31.709605   23.035762
 525 Q    -1.3290    0     0.000    1.549575   31.747399   24.547542
 526 Q     0.6645    0     0.000   18.538213    6.746322   30.802536
 527 Q     0.6645    0     0.000   16.705179    7.899055   28.799426
 528 Q    -1.3290    0     0.000   17.139816    6.859706   29.933262
 529 Q     0.6645    0     0.000   39.740941   29.328550   20.446837
 530 Q     0.6645    0     0.000   39.457482   26.569549   20.560220
 531 Q    -1.3290    0     0.000   38.966153   28.005741   20.881474
 532 Q     0.6645    0     0.000   21.259419   13.114699    5.310130
 533 Q     0.6645    0     0.000   22.147590   14.399713    2.834589
 534 Q    -1.3290    0     0.000   22.223179   13.946179    4.384165
 535 Q     0.6645    0     0.000   10.922617   24.887693    9.580911
 536 Q     0.6645    0     0.000   12.982419   22.960173    8.843918
 537 Q    -1.3290    0     0.000   11.527329   23.545988    8.957302
 538 Q     0.6645    0     0.000   18.802775   34.185146   14.456405
 539 Q     0.6645    0     0.000   19.161823   31.445043   13.624925
 540 Q    -1.3290    0     0.000   18.538213   32.881235   13.549336
 541 Q     0.6645    0     0.000   16.402823   30.594666    0.113384
 542 Q     0.6645    0     0.000   16.478412   28.856118    2.532233
 543 Q    -1.3290    0     0.000   17.083124   29.819878    1.341706
 544 Q     0.6645    0     0.000   33.712714   17.668939   10.053343
 545 Q     0.6645    0     0.000   35.186701   20.238967    9.297453
 546 Q    -1.3290    0     0.000   34.770961   18.632700    9.278555
 547 Q     0.6645    0     0.000   26.342782   11.602918   32.427700
 548 Q     0.6645    0     0.000   23.980625   13.152494   32.730057
 549 Q    -1.3290    0     0.000   24.755412   11.943069   32.257625
 550 Q     0.6645    0     0.000   23.829447    7.917953   41.044852
 551 Q     0.6645    0     0.000   23.394810    8.636048   38.418132
 552 Q    -1.3290    0     0.000   24.320775    8.352590   39.627557
 553 Q     0.6645    0     0.000   23.149145   32.314317   33.731611
 554 Q     0.6645    0     0.000   22.317666   32.295420   36.603995
 555 Q    -1.3290    0     0.000   22.676714   32.994618   35.111112
 556 Q     0.6645    0     0.000   13.435953   11.716302   34.071762
 557 Q     0.6645    0     0.000   14.191843   14.116254   33.032413
 558 Q    -1.3290    0     0.000   13.095802   13.152494   33.580433
 559 Q     0.6645    0     0.000   27.023084   10.166727    4.251884
 560 Q     0.6645    0     0.000   23.999522   10.128932    4.724315
 561 Q    -1.3290    0     0.000   25.530200    9.486425    4.497548
 562 Q     0.6645    0     0.000   10.620261   16.383926   39.003947
 563 Q     0.6645    0     0.000   12.245425   15.136706   37.057529
 564 Q    -1.3290    0     0.000   11.810788   15.495754   38.531516
 565 Q     0.6645    0     0.000   21.637364   38.021290   24.207392
 566 Q     0.6645    0     0.000   20.238967   36.830762   26.248296
 567 Q    -1.3290    0     0.000   20.541323   37.057529   24.774310
 568 Q     0.6645    0     0.000   24.963282    5.820356   21.769645
 569 Q     0.6645    0     0.000   22.960173    7.899055   21.561775
 570 Q    -1.3290    0     0.000   24.112905    6.991987   21.032652
 571 Q     0.6645    0     0.000    7.710083   13.946179    9.656501
 572 Q     0.6645    0     0.000    8.295898   16.270542    7.785672
 573 Q    -1.3290    0     0.000    8.560459   14.853247    8.598254
 574 Q     0.6645    0     0.000   24.018419   15.552446    7.105370
 575 Q     0.6645    0     0.000   26.229399   15.363473    8.900610
 576 Q    -1.3290    0     0.000   25.038871   16.119364    8.163617
 577 Q     0.6645    0     0.000   37.208708   21.297214   23.564885
 578 Q     0.6645    0     0.000   38.663797   21.901926   21.013755
 579 Q    -1.3290    0     0.000   37.397680   21.353905   21.996412
 580 Q     0.6645    0     0.000   30.027748   29.763187   10.790336
 581 Q     0.6645    0     0.000   28.704940   28.837221    8.447076
 582 Q    -1.3290    0     0.000   28.875015   29.763187    9.732090
 583 Q     0.6645    0     0.000   38.531516   11.754097   12.717857
 584 Q     0.6645    0     0.000   39.230715   14.494199   14.002871
 585 Q    -1.3290    0     0.000   38.248057   13.228083   13.435953
 586 Q     0.6645    0     0.000    4.497548   19.823227   13.983973
 587 Q     0.6645    0     0.000    5.158952   20.031097   11.224973
 588 Q    -1.3290    0     0.000    4.195192   19.879919   12.415501
 589 Q     0.6645    0     0.000   34.581988    4.138500   24.868796
 590 Q     0.6645    0     0.000   32.654468    6.103815   25.057769
 591 Q    -1.3290    0     0.000   33.126899    4.648726   24.717618
 592 Q     0.6645    0     0.000   33.523742   30.745844   22.790097
 593 Q     0.6645    0     0.000   35.394570   29.177372   21.429494
 594 Q    -1.3290    0     0.000   34.185146   30.160029   21.486186
 595 Q     0.6645    0     0.000   15.004426   30.537974    8.239206
 596 Q     0.6645    0     0.000   16.856357   31.426146    6.179404
 597 Q    -1.3290    0     0.000   15.439063   30.953714    6.765220
 598 Q     0.6645    0     0.000   35.356776    7.804569   19.161823
 599 Q     0.6645    0     0.000   33.977276    5.669178   17.650042
 600 Q    -1.3290    0     0.000   34.147351    7.086473   18.405933
 601 Q     0.6645    0     0.000    9.391939   32.333214    7.483315
 602 Q     0.6645    0     0.000   10.355699   32.049755   10.242316
 603 Q    -1.3290    0     0.000    9.297453   32.371009    9.089583
 604 Q     0.6645    0     0.000   33.221385   25.171152   25.964837
 605 Q     0.6645    0     0.000   33.051310   25.473508   28.742734
 606 Q    -1.3290    0     0.000   33.656022   25.794762   27.306543
 607 Q     0.6645    0     0.000   15.609138   17.158713   38.115776
 608 Q     0.6645    0     0.000   17.120919   18.802775   36.244947
 609 Q    -1.3290    0     0.000   16.421720   18.424830   37.643345
 610 Q     0.6645    0     0.000   30.292310    9.240761   24.264084
 611 Q     0.6645    0     0.000   32.106447   10.355699   26.380577
 612 Q    -1.3290    0     0.000   30.840331    9.543117   25.775864
 613 Q     0.6645    0     0.000   34.185146   22.997967    6.236096
 614 Q     0.6645    0     0.000   34.959933   25.001077    8.220309
 615 Q    -1.3290    0     0.000   34.260735   23.678268    7.653391
 616 Q     0.6645    0     0.000    6.217199   12.453295   19.917713
 617 Q     0.6645    0     0.000    4.138500   13.284775   21.448392
 618 Q    -1.3290    0     0.000    5.196747   12.226528   21.013755
 619 Q     0.6645    0     0.000    6.122713   27.230954    9.580911
 620 Q     0.6645    0     0.000    7.955747   29.271858   10.147829
 621 Q    -1.3290    0     0.000    7.445521   27.778974   10.204521
 622 Q     0.6645    0     0.000   35.489057   18.027987   35.300084
 623 Q     0.6645    0     0.000   37.170913   18.292549   33.183591
 624 Q    -1.3290    0     0.000   36.074872   18.802775   34.109557

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.089311709292     0.00000000     0.00000000
 H      1   2   0     1.087749971271   107.60620359     0.00000000
 C      1   2   3     1.467957765060   114.32211111   238.85426649
 H      4   1   2     1.148956047897   103.87644324   178.40436499
 H      4   1   2     1.107700320484   107.31296979   289.90527261
 C      4   1   2     1.566173681301   110.07346378    55.64696830
 H      7   4   1     1.096357605893   110.36695416   294.97057844
 H      7   4   1     1.052853266130   106.30703519   179.83253033
 C      7   4   1     1.521775279074   117.89055446    56.26221849
 H     10   7   4     1.127519401163   112.24288929   286.23516219
 H     10   7   4     1.110225202380   109.33203820   176.88488191
 O     10   7   4     1.459897256659   114.92024212    51.56077051
 H     13  10   7     0.988635423197   106.08554156   156.73148578
 O      1   2   3     1.382678559897   103.21036394   118.37061236
 H     15   1   2     0.998298552538   108.40881166    48.28843444
 O      5   4   1     2.431254820047   145.43059950   243.14847601
 H     17   5   4     0.953414914924    86.72805399   275.30902702
 H     17   5   4     0.977752524926    58.09390721    26.49434226
 O     14  13  10     3.184509381365   139.71905191    57.25948029
 H     20  14  13     0.994685880065    72.39208265    23.13710977
 H     20  14  13     0.982344135219    46.82657246   177.34256497
 O     16  15   1     1.779606698122   168.89267614    54.34163603
 H     23  16  15     0.944986772394    88.23148319   214.18475967
 H     23  16  15     0.958592718520    99.20530102   118.98324569
 O     21  20  14     2.075716743682   170.22317403     4.71588788
 H     26  21  20     1.003842617147   124.53281556    88.96966148
 H     26  21  20     0.985241087247   122.69882002   275.05215230
 O      2   1   3     2.708246665280   158.66231707   294.13595024
 H     29   2   1     0.984174781225    67.66509648   340.83130670
 H     29   2   1     0.967935948294   138.48286709    65.94397134
 O     22  20  14     1.925980269889   164.70930688   329.91679696
 H     32  22  20     0.985545534209   118.88489137   308.18761947
 H     32  22  20     0.976165969495   105.03787702   186.18137012
 O     29   2   1     2.809733083408   130.53424383   258.32278698
 H     35  29   2     0.933005894944    94.81400967   198.70365842
 H     35  29   2     0.972111104761    10.67531909    16.54764433
 O     30  29   2     1.813091282865   166.63884606   234.87425481
 H     38  30  29     0.999749968742   124.52342102   149.04962274
 H     38  30  29     1.004489920308    97.08709850    28.42824011
 O     27  26  21     2.913434399467    82.74378391    64.66292173
 H     41  27  26     0.936482781475   117.22981586   288.18400719
 H     41  27  26     0.993680028983    15.45780168   345.50091644
 O     43  41  27     3.017681229023    91.34911056   144.43876494
 H     44  43  41     0.926120942426    36.13199453    15.32231338
 H     44  43  41     0.968452373635    68.37125377   191.82405209
 O     17   5   4     2.731391586719    87.91934127   149.59965306
 H     47  17   5     0.966540221615   103.50232749   189.08232638
 H     47  17   5     0.937496666661     3.60626969   177.28011136
 O     40  38  30     1.561121391821   173.35616998   197.56053758
 H     50  40  38     0.982700361250   117.69911635    94.44868074
 H     50  40  38     0.988888264669   130.46577381   297.47186868
 O     20  14  13     2.908160930898    89.56321213   268.49497928
 H     53  20  14     0.953152663533    94.64136896   299.41968235
 H     53  20  14     0.970103087306     8.50374696    77.43330889
 O     31  29   2     1.944479364766   143.42512579   310.89433230
 H     56  31  29     0.967625960793    97.43277797   225.10509430
 H     56  31  29     0.986204846875   111.93987545   334.22693810
 O     39  38  30     2.434645764788   175.03393442    29.78194464
 H     59  39  38     0.960676844730    84.41322773    55.09432747
 H     59  39  38     0.963431367561    63.85449889   302.81423370
 O     27  26  21     1.902524638474   161.77214922     9.74723094
 H     62  27  26     0.974063652951   100.34548294   349.64962095
 H     62  27  26     0.968349110600   105.88974059   238.61159147
 O     34  32  22     2.883834253212    87.41225259   239.76020843
 H     65  34  32     0.953362470417    88.10322854   227.20967129
 H     65  34  32     0.940850678907    62.45339644   344.73477911
 O      8   7   4     3.092329219213   126.99296078   266.94496677
 H     68   8   7     0.936696322188    88.96146490   357.62708684
 H     68   8   7     0.951104620954    68.14209165   100.99307407
 O     53  20  14     2.955587927976   131.15173238    44.04125205
 H     71  53  20     0.954829827770    15.06445100   312.08359153
 H     71  53  20     0.977650244208   123.28058177   280.80037703
 O     20  14  13     2.779586300153   161.00258766   176.67793791
 H     74  20  14     0.972625313263     5.72740729    31.93936513
 H     74  20  14     0.981325634028   114.57735049     6.15825517
 O     18  17   5     2.105255328933   142.79620518    69.87286848
 H     77  18  17     0.929569792969   107.77416800   231.16333830
 H     77  18  17     0.975192288731   144.57684269    23.96079822
 O     25  23  16     3.067735321047   111.95569124   170.08585520
 H     80  25  23     0.989949493661    87.53149611   340.27441971
 H     80  25  23     0.979438614718    21.65488133   172.60771044
 O     17   5   4     2.966142275751   160.71512104    82.27983472
 H     83  17   5     1.006479011207   105.37649919    98.53570789
 H     83  17   5     0.996142560079     5.43849718   352.21463551
 O     73  71  53     1.832812047101   175.06253292    88.36633463
 H     86  73  71     0.967780966955   110.50054970    33.60571890
 H     86  73  71     1.008860743611   109.94681755   274.47767315
 O     25  23  16     1.777329457360   174.50301203   270.75820356
 H     89  25  23     0.962185013394   112.64025128    46.32036747
 H     89  25  23     0.977854794947   144.00295182   189.73581934
 O     70  68   8     2.162822230328   163.11603429   171.43226758
 H     92  70  68     0.944933860119   111.08094664   142.40318511
 H     92  70  68     0.935681569766    81.92698487   254.45292935
 O     46  44  43     2.177291895911   141.92934061   149.60927848
 H     95  46  44     0.939414711403   150.03076770   299.02288188
 H     95  46  44     0.996945334509    76.64996301    33.57991209
 Q     41  27  26     5.187398191772   129.92856487   143.65539193
 Q     98  41  27     1.563777477776    33.79610462    45.55997941
 Q     98  41  27     0.861974477580    54.12701689    22.23290349
 Q     84  83  17     2.283396592798   114.35640375   170.42588371
 Q    101  84  83     1.522136656151    64.66430720   169.64561432
 Q    101  84  83     0.844156383616    60.36904260   198.52194327
 Q     81  80  25     6.292630610484   135.10361453   146.30765879
 Q    104  81  80     1.539350512392    32.71037991   221.71186246
 Q    104  81  80     0.834386001800    21.58148118   167.42928602
 Q     90  89  25     7.301356038436   134.58505995   139.88407889
 Q    107  90  89     1.533036203095    50.29057538   158.03876070
 Q    108 107  90     0.835404093837    24.04198009   121.09398805
 Q    106 104  81     2.127486780217   136.13805059   252.61966039
 Q    110 106 104     1.648059464947   142.66472135   226.00742648
 Q    110 106 104     0.870861642283   164.16073330   231.27009827
 Q    101  84  83     2.753470537340   111.56769171    30.97144617
 Q    113 101  84     1.458800877433   117.89412172   294.24231032
 Q    113 101  84     0.810123447383   103.72370914   318.10658461
 Q    112 110 106     1.826855221412    97.29448367   225.22117451
 Q    116 112 110     1.512911101156   129.95452218    16.48134775
 Q    117 116 112     0.831264097625    26.09847104   183.61817427
 Q     69  68   8     6.090336608103   110.34180027   170.95114033
 Q    119  69  68     1.479932430890    53.04719625    69.93237265
 Q    119  69  68     0.812034482026    27.75155283    61.33417718
 Q     44  43  41     5.680880213488   135.41940751    46.40880900
 Q    122  44  43     1.583256138469    46.18530619    88.54161361
 Q    122  44  43     0.842496290793    36.44271985    55.79823784
 Q    107  90  89     3.443181668167    54.76721633   340.89625968
 Q    125 107  90     1.598155186457   107.51522597   271.67853912
 Q    126 125 107     0.861684396981    22.96080353   271.64672419
 Q     31  29   2     3.906750567927    99.76395206   112.70048077
 Q    128  31  29     1.584455742519    52.23325668    85.59792314
 Q    128  31  29     0.855862138431    34.25969503    63.10754263
 Q     63  62  27     2.796640842153   174.59631022   201.20471985
 Q    131  63  62     1.642467655694    56.12317010    63.31131855
 Q    131  63  62     0.876013698523    34.99335576    50.56345945
 Q     35  29   2     1.911282292075    96.17126701   114.39548073
 Q    134  35  29     1.550354798103   124.29950745    77.26818695
 Q    135 134  35     0.841130192063    23.81669235   164.90461425
 Q    117 116 112     2.963123352140   141.54545482   215.09350937
 Q    137 117 116     1.554187890829    62.95027884   203.50441029
 Q    137 117 116     0.843148859929    58.11691051   177.06500714
 Q     92  70  68     2.341815535007    78.25729483    34.10132291
 Q    140  92  70     1.471359915181   156.11632631    89.78615132
 Q    141 140  92     0.810308583195    25.38952621   349.96680215
 Q    118 117 116     2.197498577929   121.67862246   220.07366973
 Q    143 118 117     1.541590088188   113.01181134   130.78086026
 Q    143 118 117     0.830963296422   136.36055448   128.97814940
 Q    120 119  69     2.608543654992   106.29683088    58.86257061
 Q    146 120 119     1.616168308067   125.79512013     1.80572709
 Q    146 120 119     0.866890996608   141.01296420   338.18243195
 Q     65  34  32     1.805242366000    56.43259575   113.86704492
 Q    149  65  34     1.575468184382   157.11319629   144.37443866
 Q    149  65  34     0.835703296631   170.37271993   220.65471362
 Q     58  56  31     2.660545056939   158.41263868   168.57246939
 Q    152  58  56     1.608166658030    87.20547843   327.93349840
 Q    153 152  58     0.871148666991    24.61928481   305.51491799
 Q     86  73  71     3.976065894826   106.78451971   171.32300082
 Q    155  86  73     1.516344288082    82.53118427   115.82639802
 Q    156 155  86     0.823164625090    25.73440285   174.40845291
 Q     90  89  25     6.815607089614   115.84376326   258.40897133
 Q    158  90  89     1.608135566425    76.84736132   112.44731323
 Q    158  90  89     0.870746805909    67.84128294    88.54366821
 Q    135 134  35     2.401228852067    85.52908702    87.58309774
 Q    161 135 134     1.553833967964   106.69079787   200.33291915
 Q    161 135 134     0.842733647127   125.83078865   182.98062249
 Q     41  27  26     1.826608879865   107.99210607    78.45752199
 Q    164  41  27     1.597028490666   153.37462060   288.73484068
 Q    165 164  41     0.854458893101    23.20508014   211.30642199
 Q    155  86  73     2.257520764024    53.27542737   319.11173711
 Q    167 155  86     1.530294089383    74.22824110   345.93263774
 Q    168 167 155     0.841130192063    24.72240646   308.08550914
 Q    123 122  44     2.174971264178   138.10587876   204.83808370
 Q    170 123 122     1.549645120665    84.92239720   186.04087685
 Q    171 170 123     0.853580693315    25.25664749    30.34750064
 Q    148 146 120     2.179403588141   108.79813229   192.20911866
 Q    173 148 146     1.532122710490   130.56138615   205.97842977
 Q    174 173 148     0.833126641034    24.03277218   170.72888704
 Q    131  63  62     3.177750776886   136.27547252   283.71417074
 Q    176 131  63     1.581265316131   113.80048008     3.42050020
 Q    177 176 131     0.826619622317    22.06153707   152.37783383
 Q     57  56  31     2.658194876227   117.51302626   175.07146529
 Q    179  57  56     1.614125150043    60.22070923     1.16325636
 Q    180 179  57     0.854049178912    22.70621807   204.29224489
 Q    174 173 148     2.395704489289   157.54850549   340.99928882
 Q    182 174 173     1.574229970494    63.88277861    54.02606332
 Q    183 182 174     0.861742420912    24.46289502   339.71678765
 Q    114 113 101     2.329935621428   132.53266399   293.35520549
 Q    185 114 113     1.574357011608   107.68132566   162.27976171
 Q    185 114 113     0.841783820229    91.35269372   144.55626306
 Q    172 171 170     5.328752199155   109.63198513   128.11161498
 Q    188 172 171     1.498866238195    33.12011977    32.51960831
 Q    188 172 171     0.823346828499    34.76610302    78.59667888
 Q    185 114 113     5.224375560773   105.51295402    55.00708838
 Q    191 185 114     1.517662676618    38.67349875    10.18916685
 Q    191 185 114     0.826619622317    31.31637667   327.16049727
 Q    159 158  90     3.410952946025   122.30037754   316.37079118
 Q    194 159 158     1.617559890700    35.30852465   359.16631788
 Q    195 194 159     0.865505632564    23.27220833   118.61449800
 Q    128  31  29     2.835154316788    71.67251624   200.77768713
 Q    197 128  31     1.482059378028    47.69463676   332.60804451
 Q    198 197 128     0.806225774830    24.87763833   248.93159410
 Q    167 155  86     4.443692158555   148.49722769   218.11121030
 Q    200 167 155     1.583571911850   157.57557752   219.47795479
 Q    201 200 167     0.848351342310    24.66046384   163.64412594
 Q    169 168 167     3.363212749738   114.01292154   233.82118715
 Q    203 169 168     1.543340532741    39.55517219   321.16179613
 Q    204 203 169     0.845990543682    25.02305389   175.08461567
 Q    128  31  29     2.858810941633   160.61028294   149.65630395
 Q    206 128  31     1.387515765676    62.83158815    20.23394285
 Q    206 128  31     0.781920712093    30.92429621    15.63132963
 Q    152  58  56     3.164948656772    97.59407302    96.45351940
 Q    209 152  58     1.571559734786   129.31821013   312.36986017
 Q    209 152  58     0.848174510346   151.82727732   298.59114845
 Q     56  31  29     2.361969517161   102.30630543   120.15778519
 Q    212  56  31     1.484789547377   159.73287467   302.41353727
 Q    212  56  31     0.815536633144   172.47880546   154.81086404
 Q    114 113 101     4.162799538772   109.29686799   189.78707339
 Q    215 114 113     1.620185174602    63.45332409   231.59119750
 Q    216 215 114     0.853580693315    20.95408521    55.51396779
 Q    182 174 173     4.673670934073   132.10973329   337.92678783
 Q    218 182 174     1.470952072639   161.57673910     4.55662681
 Q    219 218 182     0.812280739646    28.65374002    78.43551900
 Q     47  17   5     3.009335474818   134.14684282    92.37281353
 Q    221  47  17     1.526237203059   169.62046209   208.97524258
 Q    222 221  47     0.838570211729    26.01305842   350.41982687
 Q    195 194 159     2.841935959870   131.65719605   181.36217677
 Q    224 195 194     1.342721117731    74.73456142    17.02003847
 Q    225 224 195     0.778203058334    31.32451007   115.02333404
 Q    218 182 174     3.517456467392   106.29854079   218.07101984
 Q    227 218 182     1.504958471188   133.17867798   357.39890335
 Q    227 218 182     0.841249071322   111.63954157    16.29183218
 Q    221  47  17     3.065436347406    92.52122690    31.09022762
 Q    230 221  47     1.614496825639   127.42351860    73.22124668
 Q    230 221  47     0.857088093489   136.95456849   101.01917896
 Q    143 118 117     2.658514622867   113.95289170   311.54550585
 Q    233 143 118     1.548709139897   101.89150329   302.43675058
 Q    234 233 143     0.848056601885    24.64024723   243.67675928
 Q    204 203 169     2.358007633575    83.25861060    89.80157385
 Q    236 204 203     1.589119252920    91.42216007   291.02480837
 Q    237 236 204     0.875785361832    24.92521422   156.38466919
 Q     59  39  38     2.846559326626   109.86084323   233.66297255
 Q    239  59  39     1.575722056709   169.62139067    31.17987844
 Q    239  59  39     0.841605608346   150.48087016   343.72147668
 Q    105 104  81     2.022992832414   147.01014040   190.81199589
 Q    242 105 104     1.517267280343    87.97424733   280.02095770
 Q    242 105 104     0.830301150186    68.32059949   263.56957058
 Q     76  74  20     2.530335946075   162.00352714    74.33805538
 Q    245  76  74     1.560961242312    57.37267493   161.19353454
 Q    246 245  76     0.848587060943    23.48354225    25.66265536
 Q    124 122  44     2.169723484686    89.92790947   351.53530873
 Q    248 124 122     1.580949082039   159.26784258   263.20746498
 Q    248 124 122     0.859011059300   168.79677593   168.71898715
 Q     42  41  27     2.289126470949   150.89837527   206.45039168
 Q    251  42  41     1.465127980758    72.32842615   186.67076669
 Q    252 251  42     0.810185164021    27.15344001   296.49195822
 Q    150 149  65     3.858963591432   109.77179407   313.52510610
 Q    254 150 149     1.615735126808    75.13460217   213.67817042
 Q    254 150 149     0.890730037666    73.09702328   239.80325872
 Q     51  50  40     3.576632494400   116.35842035   277.79263866
 Q    257  51  50     1.472480899706    65.02315109   244.24094398
 Q    258 257  51     0.814248119433    26.86130020    54.79632052
 Q    132 131  63     4.318078276271   112.03900661   272.11111542
 Q    260 132 131     1.493218001499    67.81395406    34.29442784
 Q    261 260 132     0.825166649835    25.42686351   174.36039071
 Q     90  89  25     2.561347301714   106.92350612    99.46906450
 Q    263  90  89     1.430838914763    94.65302952    12.80730096
 Q    263  90  89     0.803181175078   105.19185054    38.16897595
 Q     66  65  34     2.428682770557   158.92237759    42.00496036
 Q    266  66  65     1.553093686807    78.08752486   205.72516790
 Q    266  66  65     0.841070746133    58.82854703   220.94552852
 Q     78  77  18     2.585556033042   129.86287075   323.22068294
 Q    269  78  77     1.490939301246    97.93697582   330.05409154
 Q    270 269  78     0.813080561814    26.68872446   206.83543844
 Q     81  80  25     2.646526024811   124.84720781   130.88223701
 Q    272  81  80     1.616353921640   130.01806117   299.58446304
 Q    272  81  80     0.870574522944   132.55876495   328.68080635
 Q    232 230 221     2.302020851339    91.64095147   159.73084428
 Q    275 232 230     1.472005434773   142.64057348   216.91083832
 Q    275 232 230     0.800874522007   168.38854228   234.11697408
 Q    196 195 194     1.928807922008   111.79780870   104.58310358
 Q    278 196 195     1.507945622362   166.16037935   230.51314652
 Q    278 196 195     0.821340367935   167.62497703    80.05169223
 Q    199 198 197     2.162359822046   108.92426630   172.43732957
 Q    281 199 198     1.513803157613   134.42771507   156.99947976
 Q    282 281 199     0.814923309275    24.02057547   227.32897130
 Q    209 152  58     2.829469915019    74.01509196   102.39251854
 Q    284 209 152     1.472582765076    78.87852441    88.68529983
 Q    285 284 209     0.827707677867    27.70788795   103.26442455
 Q    246 245  76     2.979479820371   131.09255676   124.95564598
 Q    287 246 245     1.516871781002   107.10116756   340.95747656
 Q    288 287 246     0.814984662432    25.57531084    23.95429192
 Q    250 248 249     2.050634048288   116.17751906   171.42009083
 Q    290 250 248     1.471529816212   117.73232232   319.02537717
 Q    290 250 248     0.811048703840   142.20239227   303.78101209
 Q    285 284 209     4.751252466456   121.23414393   250.30162130
 Q    293 285 284     1.674335689162   147.82124322   268.06110406
 Q    293 285 284     0.893420393768   132.48920319   245.40126369
 Q    263  90  89     2.598634256682   121.11358936   187.42558746
 Q    296 263  90     1.502997005985   128.08170763   352.97970473
 Q    296 263  90     0.830541991714   123.69021127   321.83523920
 Q    161 135 134     3.255226566616   129.64041796   354.02070705
 Q    299 161 135     1.526073392731    52.67647090   236.52479359
 Q    300 299 161     0.822253002427    25.48733849    69.88860755
 Q    202 201 200     3.299287801935    94.06063497   145.38819528
 Q    302 202 201     1.550516043129    28.79147315   271.46623738
 Q    303 302 202     0.832466215531    23.23107804   134.28995606
 Q    254 150 149     2.083338666660    95.05085936    84.40350051
 Q    305 254 150     1.526368238663    84.60830657   198.54878884
 Q    305 254 150     0.822556988907    71.42078883   221.32835631
 Q    304 303 302     3.491503973934   120.87385997   123.30498495
 Q    308 304 303     1.576959099026     8.58969851     2.62730332
 Q    309 308 304     0.860232526704    24.09033530   175.93679900
 Q    182 174 173     2.349255201122   119.45065797   239.58743389
 Q    311 182 174     1.491643389018    62.71698456   167.81577722
 Q    312 311 182     0.827163828996    27.37136160    42.44548047
 Q    115 113 101     2.216145302096   114.53437302    83.08001467
 Q    314 115 113     1.496462495354   150.23344073    93.14284523
 Q    315 314 115     0.820792300159    25.53593534   195.71339816
 Q    144 143 118     2.043966731627   148.39803852   355.17045821
 Q    317 144 143     1.530555454729    72.84206599   155.86902796
 Q    318 317 144     0.829759001156    25.45555623    65.49840682
 Q    148 146 120     2.256036347225   111.08871806   276.49059903
 Q    320 148 146     1.562209973083   117.21102102    52.76686165
 Q    321 320 148     0.839880943944    22.74916274   184.36844553
 Q    183 182 174     2.456705110509   161.52500741   183.19332855
 Q    323 183 182     1.554670383072    62.16610422   311.25814898
 Q    324 323 183     0.841961994392    24.79546554    45.66999846
 Q     78  77  18     2.251976909295   161.81378783   223.21360100
 Q    326  78  77     1.566939692522    60.72587211   219.52625554
 Q    326  78  77     0.848174510346    57.58459303   190.53402734
 Q    242 105 104     2.508166661129   109.49117085    12.10079454
 Q    329 242 105     1.445614056379   121.30011676   214.78998724
 Q    330 329 242     0.811541742611    27.16173320   144.39796753
 Q     66  65  34     2.433495428391   101.00559830   117.69461287
 Q    332  66  65     1.518519015357    99.26738334   215.16270413
 Q    332  66  65     0.821888070238   121.78504685   203.02587758
 Q    179  57  56     2.247376247983    72.40952687   194.30548901
 Q    335 179  57     1.509602596712    85.22354361   302.24106151
 Q    336 335 179     0.820975030071    24.65083332   100.19747317
 Q    166 165 164     3.252891021845    98.90393129   164.48920576
 Q    338 166 165     1.508774337003    23.10512177   242.58423865
 Q    339 338 166     0.835284382710    25.42472708   184.42206490
 Q    340 339 338     2.226768959726    95.71444872   214.05228932
 Q    341 340 339     1.594302355264   107.96853245   342.09552656
 Q    342 341 340     0.840535543567    24.48038208   172.70938588
 Q     45  44  43     2.260685736674    81.05601705   158.02513513
 Q    344  45  44     1.545315501767    98.71284971   239.37362732
 Q    345 344  45     0.835822947759    24.44809130   291.00134988
 Q    208 206 128     1.930492165226    96.71094874   270.13704931
 Q    347 208 206     1.409858148893   148.10544549    59.69736016
 Q    348 347 208     0.814002456999    30.03742285   181.83766250
 Q    147 146 120     2.610708716039   134.75227947    36.47831630
 Q    350 147 146     1.566556733732    75.56235778   302.91542439
 Q    350 147 146     0.842258867570    63.05778124   280.96879151
 Q    260 132 131     2.531995260659   109.42036284   233.01717580
 Q    353 260 132     1.526925014531    89.41016196   208.82744623
 Q    354 353 260     0.822374610503    23.71152111    50.74421065
 Q    221  47  17     2.384659304806    74.64632444   337.56413207
 Q    356 221  47     1.581202074373    52.20278158     0.26549710
 Q    356 221  47     0.853814968245    46.89556396    30.44405691
 Q     48  47  17     2.459776412603   118.19790514    81.01157256
 Q    359  48  47     1.506851021170   105.25273082   263.14292939
 Q    359  48  47     0.815536633144   124.31540280   244.58801463
 Q    242 105 104     2.250444400557   135.70385129    96.46374298
 Q    362 242 105     1.495927805745    86.72880043   306.90073317
 Q    363 362 242     0.832225930863    26.11039122   347.84438575
 Q    156 155  86     2.481310137810   132.99931748   292.45552951
 Q    365 156 155     1.533688364695    75.24536192   176.81668750
 Q    366 365 156     0.834026378480    25.22075418   304.95900222
 Q    131  63  62     2.239397240331   149.74600179   192.73217041
 Q    368 131  63     1.569394787808    79.36179605    50.56498274
 Q    368 131  63     0.858487041253    84.02562995    75.62210703
 Q    103 101  84     1.926110069544   135.13412010    82.50606688
 Q    371 103 101     1.566077903554   150.07178979    27.49391260
 Q    371 103 101     0.854751425854   172.69978590   358.46002649
 Q    100  98  41     1.992611351970   117.20741456   274.79848444
 Q    374 100  98     1.494088350801   108.54141360    76.80700631
 Q    374 100  98     0.820121942153   132.04801202    86.55255234
 Q    145 143 118     2.001524419037   113.58654823   249.83735393
 Q    377 145 143     1.686831349009   132.20032109   264.63648854
 Q    378 377 145     0.883232698670    19.96790435   165.10727670
 Q    352 350 147     1.981035082981    81.50439416   221.32926610
 Q    380 352 350     1.526990504227   126.22828843   180.78778836
 Q    380 352 350     0.832225930863   151.28383115   190.40052243
 Q    258 257  51     2.245306215196    83.57271299   247.40277014
 Q    383 258 257     1.497097191234    64.52715158   173.79813999
 Q    383 258 257     0.830963296422    82.65272048   151.28318941
 Q     71  53  20     2.030615670185    92.59757863    59.49639230
 Q    386  71  53     1.571655178466   120.19061637    71.81495344
 Q    386  71  53     0.850588031893   137.53741694    51.28822448
 Q     38  30  29     2.198385771424   115.33506996   280.41182717
 Q    389  38  30     1.504327092091   115.85295078    54.72216807
 Q    390 389  38     0.819328993750    24.03200682   159.83448818
 Q    224 195 194     2.343949658162    96.46202571   239.47438712
 Q    392 224 195     1.491475779220   109.52138444   218.71473424
 Q    393 392 224     0.825893455598    26.17290460   357.22911750
 Q    259 258 257     1.970126899466   130.41426508   178.43196432
 Q    395 259 258     1.547320264199   124.49446836   125.75983892
 Q    396 395 259     0.839583229942    25.49511128   159.19496343
 Q    365 156 155     1.985421869528    94.67239342   332.66990963
 Q    398 365 156     1.521643847949   104.71510987   244.13936083
 Q    398 365 156     0.825469563340    87.52407664   224.21432044
 Q    355 354 353     2.629733826835    84.05210465   188.56156523
 Q    401 355 354     1.599781235044    96.87920949    95.73551176
 Q    402 401 355     0.874128137060    24.25205646   171.42747811
 Q     47  17   5     2.017845385554   118.42109532   278.58878866
 Q    404  47  17     1.635634433484   146.56281205   217.05543443
 Q    405 404  47     0.873727646352    22.37556129   103.72975008
 Q    286 285 284     2.457661490116    85.39555460    89.19335615
 Q    407 286 285     1.558717421472    99.89656934   203.31654224
 Q    408 407 286     0.822921624458    22.48393064   182.54443500
 Q     59  39  38     1.777470112266   110.70472808   160.79627181
 Q    410  59  39     1.429615332878   137.54693404   346.89081542
 Q    411 410  59     0.800062497559    27.37461746   167.29845924
 Q     48  47  17     2.227666940995   142.89992745   249.28976214
 Q    413  48  47     1.585875152715    85.97782053   223.82222376
 Q    413  48  47     0.848528137424    68.27746858   211.15430392
 Q    216 215 114     2.158077848457   160.51313456   153.51002542
 Q    416 216 215     1.571782427692    90.57769228   156.27741286
 Q    417 416 216     0.845990543682    23.09985366   315.63705083
 Q    352 350 147     2.428703357761   121.10264973   284.52000335
 Q    419 352 350     1.524762276553   106.67008459   246.90574359
 Q    419 352 350     0.825953993876   123.74407961   226.44696861
 Q    392 224 195     2.671273104720   146.89274408   354.75381009
 Q    422 392 224     1.499933331852    61.85976035    44.28850867
 Q    422 392 224     0.831444526111    80.13815702    24.60840500
 Q    273 272  81     2.993893785691   127.62078140    82.93152395
 Q    425 273 272     1.617714437099    74.41166810   201.91019972
 Q    425 273 272     0.867352292901    64.44459989   180.42176212
 Q    387 386  71     2.373625918295   102.06565672    90.13416431
 Q    428 387 386     1.425798022162   133.12757380   228.38821824
 Q    429 428 387     0.794292137692    28.72823940    68.55791007
 Q    113 101  84     2.542636427018   108.66859296   151.98418774
 Q    431 113 101     1.514628667364    55.93780941   281.08480917
 Q    431 113 101     0.843386032609    40.91511111   310.12890033
 Q    271 270 269     2.174948275247   123.57580311   181.73511942
 Q    434 271 270     1.463728116830   114.65061167    26.57028885
 Q    434 271 270     0.820060973343   144.29866673    24.08800964
 Q    238 237 236     2.275565863692   128.61345849   129.61701194
 Q    437 238 237     1.483576759052   141.71953713    28.06370263
 Q    437 238 237     0.819084855189   167.48579097    42.64848475
 Q    421 419 352     2.133635395282    99.29367663   308.99221457
 Q    440 421 419     1.529901957643   142.12943890   338.85539296
 Q    440 421 419     0.839404550857   166.16179661     2.31498219
 Q    217 216 215     2.219031320194   109.91220925   186.11257386
 Q    443 217 216     1.661595618675   136.10072655   248.57648353
 Q    444 443 217     0.867525215772    21.44295616   150.47519859
 Q    209 152  58     2.099166501257    46.96496197   234.28713348
 Q    446 209 152     1.612885612807    79.98837178   273.26591822
 Q    447 446 209     0.859883713068    23.33004477    87.50493772
 Q    255 254 150     2.391003973230   164.93180248    38.89268924
 Q    449 255 254     1.544312144613    80.30534753   226.21555521
 Q    450 449 255     0.825893455598    26.99237487    23.67516196
 Q    449 255 254     2.228070914491   164.04474466    82.43238821
 Q    452 449 255     1.560288434874    68.75515746   346.77308349
 Q    453 452 449     0.842258867570    22.43517514   326.82791225
 Q    265 263  90     1.882445218326   109.43177402   100.39632987
 Q    455 265 263     1.562593997173   152.07526383   287.19078103
 Q    455 265 263     0.854341851954   167.05835508   224.81150255
 Q    407 286 285     2.865152700992   110.57896958    25.63503378
 Q    458 407 286     1.497063792896    70.48870884   260.45206334
 Q    458 407 286     0.803056660517    62.46428812   286.05397136
 Q    138 137 117     2.113149308497   112.18273284   141.50629712
 Q    461 138 137     1.564640533797   168.59217604   294.81145141
 Q    462 461 138     0.847820735769    23.89888972    46.18305786
 Q    334 332  66     1.953202498462   110.88179851   157.85331865
 Q    464 334 332     1.623730273167   133.26140915   225.72355312
 Q    464 334 332     0.878066056741   155.61944453   216.65088438
 Q    353 260 132     2.489457772287   114.14554047    45.99123013
 Q    467 353 260     1.671227094084    79.85669443   353.57080062
 Q    468 467 353     0.875328509761    23.33662555    29.67608471
 Q    400 398 365     1.780056178889    91.72765650   246.02977482
 Q    470 400 398     1.479357968850   154.76846163   209.17771213
 Q    471 470 400     0.800312438989    26.25560296   175.27035582
 Q    160 158  90     1.992410600253   107.52112348   246.67628072
 Q    473 160 158     1.561825854569   155.54817346    86.53937921
 Q    473 160 158     0.850235261560   163.72083675   155.40806297
 Q    122  44  43     2.391254900675    78.71727798   177.10271935
 Q    476 122  44     1.563937338898   138.41165514   267.90018048
 Q    476 122  44     0.848528137424   152.53752756   304.02855976
 Q    403 402 401     2.412861371899   110.22936234   159.29483164
 Q    479 403 402     1.471054043875   135.29663070   153.53042483
 Q    480 479 403     0.808022276921    26.14767391   152.98046280
 Q    472 471 470     2.516942589731   101.39567141   248.92262101
 Q    482 472 471     1.525057375970   150.11894658   182.51521671
 Q    482 472 471     0.828251169634   144.44539059   137.92250631
 Q    466 464 334     2.109075626904    82.82200284   251.66508481
 Q    485 466 464     1.389280389266   123.98137620   120.09792349
 Q    485 466 464     0.796868872525   153.01681809   110.17039962
 Q    203 169 168     2.397060700108    55.78468504   179.26649871
 Q    488 203 169     1.551547614480    87.24287500   218.77774545
 Q    488 203 169     0.843504593941    68.09559670   203.46884062
 Q     65  34  32     1.971014966965   163.40061272    44.92877414
 Q    491  65  34     1.564768353463   159.32211137   165.39717815
 Q    491  65  34     0.840535543567   173.95631439   286.93467045
 Q    222 221 223     3.034551037633   122.28209712   185.97886563
 Q    494 222 221     1.505489953470    62.66378039   190.09163622
 Q    495 494 222     0.833126641034    27.19627708     0.40044173
 Q    298 296 263     2.408692591428    98.52329107   214.82055341
 Q    497 298 296     1.547966407904    95.91591674   329.07897670
 Q    497 298 296     0.826619622317   114.38354152   313.42735287
 Q    182 174 173     2.324091220241    92.26861756   169.17630321
 Q    500 182 174     1.566588650540   151.43803382    17.49023607
 Q    501 500 182     0.840535543567    24.96930324   236.80057751
 Q    259 258 257     3.479497090098    92.86277059   106.82889820
 Q    503 259 258     1.538440769091   100.26596980   266.34637467
 Q    503 259 258     0.840119039184   111.68859478   244.16291551
 Q     62  27  26     2.033986233975    85.90110290   155.25037646
 Q    506  62  27     1.440867794074   157.99986442   335.16058933
 Q    506  62  27     0.806783738061   152.40387633    45.67271755
 Q    356 221  47     2.137194422602   113.54148014   197.66954119
 Q    509 356 221     1.525876797124    76.26657449   160.68182734
 Q    510 509 356     0.832406150866    23.75920193   300.89924084
 Q    293 285 284     2.413752265664    72.69789679    89.97946415
 Q    512 293 285     1.509536352659    84.62049286   348.38916020
 Q    512 293 285     0.841546195999    57.37644242   344.69066941
 Q    457 455 456     2.155388596054    90.71254459   244.42396411
 Q    515 457 455     1.640426773739   155.46867650   113.94497016
 Q    515 457 455     0.871148666991   168.05406523    47.45639691
 Q     35  29   2     1.839836949297   134.82856301   302.64889651
 Q    518  35  29     1.582213639178   126.25460504   192.96500849
 Q    519 518  35     0.865447860937    24.09643454   197.01537381
 Q    384 383 258     2.496657765894   116.53647067    70.95843197
 Q    521 384 383     1.530065358081    58.40267891   200.16780763
 Q    521 384 383     0.822009732302    36.81503068   216.84628624
 Q    286 285 284     1.879521215629   126.04489616   167.19225468
 Q    524 286 285     1.445475700245   160.61591504   253.36709957
 Q    524 286 285     0.822070556583   167.24991689    19.14253473
 Q    432 431 113     2.374468361550   151.29662754   281.84369321
 Q    527 432 431     1.560961242312    94.95440094   162.28276388
 Q    528 527 432     0.845813218152    25.20270647    52.81345177
 Q    488 203 169     2.552528158513   142.34975561   274.87134498
 Q    530 488 203     1.468911161371    86.63008790   115.31176169
 Q    531 530 488     0.821035931004    28.44806248   264.90039862
 Q    220 219 218     2.266296538408   116.16689651   256.89707843
 Q    533 220 219     1.548999677211   127.55448578   261.78613503
 Q    533 220 219     0.832946576918   142.61401392   235.31298450
 Q     90  89  25     2.276686188301    86.90431375   237.65207257
 Q    536  90  89     1.542919310917    98.48158736   114.91741601
 Q    537 536  90     0.832225930863    23.34935257   111.38865338
 Q    111 110 106     2.269140806561    97.73764289   299.85219050
 Q    539 111 110     1.527154216181   156.16170759    16.33451223
 Q    540 539 111     0.829517932296    25.10812242   281.10473110
 Q    425 273 272     2.638294903910   120.53341777   350.86086636
 Q    542 425 273     1.576832267554    63.11537447   301.13168414
 Q    542 425 273     0.848645980371    39.32873705   298.33699279
 Q    173 148 146     1.721017141112    99.16161072   303.72002106
 Q    545 173 148     1.618023485614   112.48579307    44.30036928
 Q    545 173 148     0.861278120005   130.24326255    29.46266565
 Q    368 131  63     2.505573786581   105.20172551   306.06689866
 Q    548 368 131     1.503495926167    55.30451876    35.36521115
 Q    549 548 368     0.800124990236    26.42435980   298.84865156
 Q    287 246 245     2.611225765804   121.80462838   180.84590300
 Q    551 287 246     1.459246380842    52.36033165    88.75721850
 Q    552 551 287     0.819878039711    27.69881834   339.24972920
 Q    197 128  31     2.219414337162   175.77720979   297.12367041
 Q    554 197 199     1.582434832781   175.94811089   303.49075539
 Q    554 197 199     0.851469318296   150.43442076   303.47921502
 Q    261 260 132     1.959948978928   145.80488596   329.73856341
 Q    557 261 260     1.440624864425    95.97058920    96.36589459
 Q    557 261 260     0.823164625090    79.76757921   120.63408947
 Q    325 324 323     2.044651559557    87.81949556   147.78017334
 Q    560 325 324     1.619536970865   141.56063625   159.03618965
 Q    560 325 324     0.877838253894   163.57208656   139.51857939
 Q     99  98  41     3.151840732017   113.55013770   161.94052738
 Q    563  99  98     1.495359488551    89.64259312   198.15160993
 Q    563  99  98     0.824803006784    88.34898867   224.02322681
 Q    129 128  31     2.073981677836   122.31954768   139.78980508
 Q    566 129 128     1.452893664382    80.47366018   257.10094343
 Q    567 566 129     0.805232885568    27.64070218   295.37550483
 Q    266  66  65     1.924318061028   133.93993293     1.80485185
 Q    569 266  66     1.531567824159    92.37048468    28.57524009
 Q    570 569 266     0.825166649835    25.17008905    51.11794615
 Q    494 222 221     2.138527530802    79.21622869   276.87634992
 Q    572 494 222     1.609068053253   160.81350270   191.12533089
 Q    572 494 222     0.864002314812   149.81145129   141.67522521
 Q    535 533 220     1.923174459065    95.47716650   221.12867349
 Q    575 535 533     1.510430402236   145.51953396    89.04729150
 Q    575 535 533     0.833786543427   169.06463175   121.18830888
 Q    484 482 472     1.835020435854    92.16438670    21.16990743
 Q    578 484 482     1.586757700470   135.20892603   217.95271192
 Q    578 484 482     0.836540495135   159.46205427   210.03028570
 Q    205 204 203     2.134689672997   110.40014324   197.64249610
 Q    581 205 204     1.505888442083   144.41539253   305.57640383
 Q    581 205 204     0.828070045346   169.59419949   324.52012691
 Q    366 365 156     3.052687340689   129.54860806   108.34346278
 Q    584 366 365     1.643715303816    50.05433773   304.99060630
 Q    584 366 365     0.880511215147    28.15838051   294.34959602
 Q    298 296 263     2.110971340402   114.68469214   329.45132853
 Q    587 298 296     1.505390314835   143.78512413   114.48941991
 Q    588 587 298     0.814493707772    25.45521566   143.33762383
 Q    186 185 114     2.922430495324   146.39261743   114.97147983
 Q    590 186 185     1.460136979876    54.16525106   223.30400446
 Q    590 186 185     0.819878039711    26.28997515   222.65324071
 Q    200 167 155     1.819450466487    51.18308977   190.99257757
 Q    593 200 167     1.478986139218    91.95073229    24.27733904
 Q    594 593 200     0.825166649835    27.06129049   299.57179467
 Q     80  25  23     1.752198618879   129.67427976    78.79824463
 Q    596  80  25     1.539285548558   150.57056992   257.58940274
 Q    596  80  25     0.842436941260   165.46917579   200.00949021
 Q    307 305 254     2.360508419811   134.86845443    86.78286005
 Q    599 307 305     1.565183695289   160.94574298   133.37849616
 Q    599 307 305     0.844985206971   167.48476812    41.05710107
 Q    463 462 461     1.942884453590   120.01571100   240.95643567
 Q    602 463 462     1.553769609691   126.29608332    64.45147564
 Q    603 602 463     0.845340168216    23.80718309   220.96136458
 Q     71  53  20     2.128708528662    80.63672888   153.20421523
 Q    605  71  53     1.481418239391   122.65786513   312.96281704
 Q    605  71  53     0.816026960339   144.69433910   290.46573230
 Q    564 563  99     2.151023012429    94.41838743    24.35347868
 Q    608 564 563     1.541752249877   122.88243652   237.50370750
 Q    608 564 563     0.834445923952   138.40326690   262.12158922
 Q    268 266  66     2.043159318311   119.02222766    91.63873623
 Q    611 268 266     1.588741640419   156.27855061   193.17022434
 Q    612 611 268     0.858020978765    22.94701408   178.39466362
 Q    146 120 119     2.164832557035    62.96938341   108.53371781
 Q    614 146 120     1.547320264199    94.96832773    65.68141864
 Q    614 146 120     0.832886546896    75.35389667    77.96988305
 Q    223 222 221     1.912929690292    98.42399029   220.81124707
 Q    617 223 222     1.435165495683   141.37447006   278.56978496
 Q    617 223 222     0.801498596381   169.51298622   291.53383471
 Q    536  90  89     2.826517291651    94.91192262   276.97191580
 Q    620 536  90     1.482329248177    74.43021295    82.78249443
 Q    620 536  90     0.826438140456    52.61218087    64.74099042
 Q    170 123 122     2.502258979402   112.22344208    40.24407367
 Q    623 170 123     1.437393474314    70.86315561   220.79649781
 Q    624 623 170     0.805853584716    27.52677863    20.80693065

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.058500805035     0.00000000     0.00000000
 H      1   2   0     2.055549547883   107.60620359     0.00000000
 C      1   2   3     2.774038152127   114.32211111   238.85426649
 H      4   1   2     2.171212270439   103.87644324   178.40436499
 H      4   1   2     2.093250244171   107.31296979   289.90527261
 C      4   1   2     2.959639335814   110.07346378    55.64696830
 H      7   4   1     2.071815619980   110.36695416   294.97057844
 H      7   4   1     1.989604332190   106.30703519   179.83253033
 C      7   4   1     2.875738514821   117.89055446    56.26221849
 H     10   7   4     2.130702878882   112.24288929   286.23516219
 H     10   7   4     2.098021579476   109.33203820   176.88488191
 O     10   7   4     2.758805998748   114.92024212    51.56077051
 H     13  10   7     1.868250196136   106.08554156   156.73148578
 O      1   2   3     2.612883809451   103.21036394   118.37061236
 H     15   1   2     1.886510864187   108.40881166    48.28843444
 O      5   4   1     4.594405771664   145.43059950   243.14847601
 H     17   5   4     1.801693081203    86.72805399   275.30902702
 H     17   5   4     1.847684498861    58.09390721    26.49434226
 O     14  13  10     6.017850601682   139.71905191    57.25948029
 H     20  14  13     1.879683902601    72.39208265    23.13710977
 H     20  14  13     1.856361384828    46.82657246   177.34256497
 O     16  15   1     3.362969285542   168.89267614    54.34163603
 H     23  16  15     1.785766200003    88.23148319   214.18475967
 H     23  16  15     1.811477711974    99.20530102   118.98324569
 O     21  20  14     3.922536177153   170.22317403     4.71588788
 H     26  21  20     1.896987627966   124.53281556    88.96966148
 H     26  21  20     1.861835830784   122.69882002   275.05215230
 O      2   1   3     5.117844500485   158.66231707   294.13595024
 H     29   2   1     1.859820804428    67.66509648   340.83130670
 H     29   2   1     1.829133857453   138.48286709    65.94397134
 O     22  20  14     3.639575249425   164.70930688   329.91679696
 H     32  22  20     1.862411152165   118.88489137   308.18761947
 H     32  22  20     1.844686343599   105.03787702   186.18137012
 O     29   2   1     5.309626037060   130.53424383   258.32278698
 H     35  29   2     1.763125622778    94.81400967   198.70365842
 H     35  29   2     1.837023759742    10.67531909    16.54764433
 O     30  29   2     3.426245980414   166.63884606   234.87425481
 H     38  30  29     1.889253643319   124.52342102   149.04962274
 H     38  30  29     1.898210853666    97.08709850    28.42824011
 O     27  26  21     5.505593124139    82.74378391    64.66292173
 H     41  27  26     1.769695986121   117.22981586   288.18400719
 H     41  27  26     1.877783119525    15.45780168   345.50091644
 O     43  41  27     5.702591082329    91.34911056   144.43876494
 H     44  43  41     1.750114948074    36.13199453    15.32231338
 H     44  43  41     1.830109759917    68.37125377   191.82405209
 O     17   5   4     5.161582063396    87.91934127   149.59965306
 H     47  17   5     1.826496316272   103.50232749   189.08232638
 H     47  17   5     1.771611951453     3.60626969   177.28011136
 O     40  38  30     2.950091892347   173.35616998   197.56053758
 H     50  40  38     1.857034554467   117.69911635    94.44868074
 H     50  40  38     1.868727997273   130.46577381   297.47186868
 O     20  14  13     5.495627712766    89.56321213   268.49497928
 H     53  20  14     1.801197497895    94.64136896   299.41968235
 H     53  20  14     1.833229156679     8.50374696    77.43330889
 O     31  29   2     3.674533472469   143.42512579   310.89433230
 H     56  31  29     1.828548065971    97.43277797   225.10509430
 H     56  31  29     1.863657072540   111.93987545   334.22693810
 O     39  38  30     4.600813728561   175.03393442    29.78194464
 H     59  39  38     1.815416139739    84.41322773    55.09432747
 H     59  39  38     1.820621433519    63.85449889   302.81423370
 O     27  26  21     3.595250529753   161.77214922     9.74723094
 H     62  27  26     1.840713541084   100.34548294   349.64962095
 H     62  27  26     1.829914621060   105.88974059   238.61159147
 O     34  32  22     5.449656954192    87.41225259   239.76020843
 H     65  34  32     1.801593975447    88.10322854   227.20967129
 H     65  34  32     1.777950116048    62.45339644   344.73477911
 O      8   7   4     5.843655340236   126.99296078   266.94496677
 H     68   8   7     1.770099519586    88.96146490   357.62708684
 H     68   8   7     1.797327258310    68.14209165   100.99307407
 O     53  20  14     5.585251748599   131.15173238    44.04125205
 H     71  53  20     1.804366878985    15.06445100   312.08359153
 H     71  53  20     1.847491216314   123.28058177   280.80037703
 O     20  14  13     5.252656872889   161.00258766   176.67793791
 H     74  20  14     1.837995472986     5.72740729    31.93936513
 H     74  20  14     1.854436696509   114.57735049     6.15825517
 O     18  17   5     3.978356013661   142.79620518    69.87286848
 H     77  18  17     1.756632331077   107.77416800   231.16333830
 H     77  18  17     1.842846353613   144.57684269    23.96079822
 O     25  23  16     5.797179608136   111.95569124   170.08585520
 H     80  25  23     1.870733429434    87.53149611   340.27441971
 H     80  25  23     1.850870746804    21.65488133   172.60771044
 O     17   5   4     5.605196575416   160.71512104    82.27983472
 H     83  17   5     1.901969690721   105.37649919    98.53570789
 H     83  17   5     1.882436628892     5.43849718   352.21463551
 O     73  71  53     3.463512823973   175.06253292    88.36633463
 H     86  73  71     1.828840985166   110.50054970    33.60571890
 H     86  73  71     1.906470512690   109.94681755   274.47767315
 O     25  23  16     3.358665924161   174.50301203   270.75820356
 H     89  25  23     1.818266165478   112.64025128    46.32036747
 H     89  25  23     1.847877761191   144.00295182   189.73581934
 O     70  68   8     4.087141691676   163.11603429   171.43226758
 H     92  70  68     1.785666210295   111.08094664   142.40318511
 H     92  70  68     1.768181915416    81.92698487   254.45292935
 O     46  44  43     4.114485396878   141.92934061   149.60927848
 H     95  46  44     1.775236530728   150.03076770   299.02288188
 H     95  46  44     1.883953652713    76.64996301    33.57991209
 Q     41  27  26     9.802761930047   129.92856487   143.65539193
 Q     98  41  27     2.955111167391    33.79610462    45.55997941
 Q     98  41  27     1.628895697057    54.12701689    22.23290349
 Q     84  83  17     4.314994215516   114.35640375   170.42588371
 Q    101  84  83     2.876421418529    64.66430720   169.64561432
 Q    101  84  83     1.595224379236    60.36904260   198.52194327
 Q     81  80  25    11.891348515744   135.10361453   146.30765879
 Q    104  81  80     2.908950892531    32.71037991   221.71186246
 Q    104  81  80     1.576761033380    21.58148118   167.42928602
 Q     90  89  25    13.797563318895   134.58505995   139.88407889
 Q    107  90  89     2.897018577236    50.29057538   158.03876070
 Q    108 107  90     1.578684948509    24.04198009   121.09398805
 Q    106 104  81     4.020367368149   136.13805059   252.61966039
 Q    110 106 104     3.114381041166   142.66472135   226.00742648
 Q    110 106 104     1.645690004452   164.16073330   231.27009827
 Q    101  84  83     5.203305233394   111.56769171    30.97144617
 Q    113 101  84     2.756734142273   117.89412172   294.24231032
 Q    113 101  84     1.530911450222   103.72370914   318.10658461
 Q    112 110 106     3.452256054793    97.29448367   225.22117451
 Q    116 112 110     2.858987646153   129.95452218    16.48134775
 Q    117 116 112     1.570861489472    26.09847104   183.61817427
 Q     69  68   8    11.509068252710   110.34180027   170.95114033
 Q    119  69  68     2.796666991090    53.04719625    69.93237265
 Q    119  69  68     1.534522782331    27.75155283    61.33417718
 Q     44  43  41    10.735307803105   135.41940751    46.40880900
 Q    122  44  43     2.991920501556    46.18530619    88.54161361
 Q    122  44  43     1.592087258443    36.44271985    55.79823784
 Q    107  90  89     6.506670382173    54.76721633   340.89625968
 Q    125 107  90     3.020075621910   107.51522597   271.67853912
 Q    126 125 107     1.628347524167    22.96080353   271.64672419
 Q     31  29   2     7.382688646924    99.76395206   112.70048077
 Q    128  31  29     2.994187424679    52.23325668    85.59792314
 Q    128  31  29     1.617345050027    34.25969503    63.10754263
 Q     63  62  27     5.284885286609   174.59631022   201.20471985
 Q    131  63  62     3.103814053085    56.12317010    63.31131855
 Q    131  63  62     1.655425979772    34.99335576    50.56345945
 Q     35  29   2     3.611800096635    96.17126701   114.39548073
 Q    134  35  29     2.929745978825   124.29950745    77.26818695
 Q    135 134  35     1.589505705972    23.81669235   164.90461425
 Q    117 116 112     5.599491636572   141.54545482   215.09350937
 Q    137 117 116     2.936989474324    62.95027884   203.50441029
 Q    137 117 116     1.593320435394    58.11691051   177.06500714
 Q     92  70  68     4.425390017325    78.25729483    34.10132291
 Q    140  92  70     2.780467284121   156.11632631    89.78615132
 Q    141 140  92     1.531261306205    25.38952621   349.96680215
 Q    118 117 116     4.152670491967   121.67862246   220.07366973
 Q    143 118 117     2.913183077443   113.01181134   130.78086026
 Q    143 118 117     1.570293057577   136.36055448   128.97814940
 Q    120 119  69     4.929433116313   106.29683088    58.86257061
 Q    146 120 119     3.054115488569   125.79512013     1.80572709
 Q    146 120 119     1.638186571551   141.01296420   338.18243195
 Q     65  34  32     3.411413677091    56.43259575   113.86704492
 Q    149  65  34     2.977203401188   157.11319629   144.37443866
 Q    149  65  34     1.579250359848   170.37271993   220.65471362
 Q     58  56  31     5.027701524572   158.41263868   168.57246939
 Q    152  58  56     3.038994561380    87.20547843   327.93349840
 Q    153 152  58     1.646232402543    24.61928481   305.51491799
 Q     86  73  71     7.513675631646   106.78451971   171.32300082
 Q    155  86  73     2.865475429211    82.53118427   115.82639802
 Q    156 155  86     1.555555704553    25.73440285   174.40845291
 Q     90  89  25    12.879630835783   115.84376326   258.40897133
 Q    158  90  89     3.038935806761    76.84736132   112.44731323
 Q    158  90  89     1.645472995154    67.84128294    88.54366821
 Q    135 134  35     4.537664915277    85.52908702    87.58309774
 Q    161 135 134     2.936320657037   106.69079787   200.33291915
 Q    161 135 134     1.592535796911   125.83078865   182.98062249
 Q     41  27  26     3.451790536733   107.99210607    78.45752199
 Q    164  41  27     3.017946475429   153.37462060   288.73484068
 Q    165 164  41     1.614693300655    23.20508014   211.30642199
 Q    155  86  73     4.266095985646    53.27542737   319.11173711
 Q    167 155  86     2.891836733292    74.22824110   345.93263774
 Q    168 167 155     1.589505705972    24.72240646   308.08550914
 Q    123 122  44     4.110100038445   138.10587876   204.83808370
 Q    170 123 122     2.928404882824    84.92239720   186.04087685
 Q    171 170 123     1.613033743568    25.25664749    30.34750064
 Q    148 146 120     4.118475916871   108.79813229   192.20911866
 Q    173 148 146     2.895292326388   130.56138615   205.97842977
 Q    174 173 148     1.574381186427    24.03277218   170.72888704
 Q    131  63  62     6.005078690170   136.27547252   283.71417074
 Q    176 131  63     2.988158392557   113.80048008     3.42050020
 Q    177 176 131     1.562084703105    22.06153707   152.37783383
 Q     57  56  31     5.023260326662   117.51302626   175.07146529
 Q    179  57  56     3.050254479455    60.22070923     1.16325636
 Q    180 179  57     1.613919053044    22.70621807   204.29224489
 Q    174 173 148     4.527225382562   157.54850549   340.99928882
 Q    182 174 173     2.974863516044    63.88277861    54.02606332
 Q    183 182 174     1.628457173507    24.46289502   339.71678765
 Q    114 113 101     4.402940234167   132.53266399   293.35520549
 Q    185 114 113     2.975103588958   107.68132566   162.27976171
 Q    185 114 113     1.590740884200    91.35269372   144.55626306
 Q    172 171 170    10.069882291934   109.63198513   128.11161498
 Q    188 172 171     2.832446701569    33.12011977    32.51960831
 Q    188 172 171     1.555900019096    34.76610302    78.59667888
 Q    185 114 113     9.872639030612   105.51295402    55.00708838
 Q    191 185 114     2.867966822482    38.67349875    10.18916685
 Q    191 185 114     1.562084703105    31.31637667   327.16049727
 Q    159 158  90     6.445766923680   122.30037754   316.37079118
 Q    194 159 158     3.056745198638    35.30852465   359.16631788
 Q    195 194 159     1.635568612912    23.27220833   118.61449800
 Q    128  31  29     5.357665206133    71.67251624   200.77768713
 Q    197 128  31     2.800686338682    47.69463676   332.60804451
 Q    198 197 128     1.523545916537    24.87763833   248.93159410
 Q    167 155  86     8.397361203122   148.49722769   218.11121030
 Q    200 167 155     2.992517226766   157.57557752   219.47795479
 Q    201 200 167     1.603151702311    24.66046384   163.64412594
 Q    169 168 167     6.355551027117   114.01292154   233.82118715
 Q    203 169 168     2.916490938260    39.55517219   321.16179613
 Q    204 203 169     1.598690439447    25.02305389   175.08461567
 Q    128  31  29     5.402369748344   160.61028294   149.65630395
 Q    206 128  31     2.622024803626    62.83158815    20.23394285
 Q    206 128  31     1.477616004296    30.92429621    15.63132963
 Q    152  58  56     5.980886189220    97.59407302    96.45351940
 Q    209 152  58     2.969817501843   129.31821013   312.36986017
 Q    209 152  58     1.602817538326   151.82727732   298.59114845
 Q     56  31  29     4.463475524105   102.30630543   120.15778519
 Q    212  56  31     2.805845611051   159.73287467   302.41353727
 Q    212  56  31     1.541140888823   172.47880546   154.81086404
 Q    114 113 101     7.866551078693   109.29686799   189.78707339
 Q    215 114 113     3.061706266237    63.45332409   231.59119750
 Q    216 215 114     1.613033743568    20.95408521    55.51396779
 Q    182 174 173     8.831958105466   132.10973329   337.92678783
 Q    218 182 174     2.779696573411   161.57673910     4.55662681
 Q    219 218 182     1.534988141790    28.65374002    78.43551900
 Q     47  17   5     5.686819892500   134.14684282    92.37281353
 Q    221  47  17     2.884170329183   169.62046209   208.97524258
 Q    222 221  47     1.584668044233    26.01305842   350.41982687
 Q    195 194 159     5.370480654296   131.65719605   181.36217677
 Q    224 195 194     2.537375186744    74.73456142    17.02003847
 Q    225 224 195     1.470590656831    31.32451007   115.02333404
 Q    218 182 174     6.647029411362   106.29854079   218.07101984
 Q    227 218 182     2.843959353470   133.17867798   357.39890335
 Q    227 218 182     1.589730355214   111.63954157    16.29183218
 Q    221  47  17     5.792835177566    92.52122690    31.09022762
 Q    230 221  47     3.050956844544   127.42351860    73.22124668
 Q    230 221  47     1.619661769338   136.95456849   101.01917896
 Q    143 118 117     5.023864560244   113.95289170   311.54550585
 Q    233 143 118     2.926636135506   101.89150329   302.43675058
 Q    234 233 143     1.602594723626    24.64024723   243.67675928
 Q    204 203 169     4.455988649153    83.25861060    89.80157385
 Q    236 204 203     3.003000182160    91.42216007   291.02480837
 Q    237 236 204     1.654994485960    24.92521422   156.38466919
 Q     59  39  38     5.379217551282   109.86084323   233.66297255
 Q    239  59  39     2.977683150360   169.62139067    31.17987844
 Q    239  59  39     1.590404112547   150.48087016   343.72147668
 Q    105 104  81     3.822902424149   147.01014040   190.81199589
 Q    242 105 104     2.867219631808    87.97424733   280.02095770
 Q    242 105 104     1.569041782531    68.32059949   263.56957058
 Q     76  74  20     4.781641964899   162.00352714    74.33805538
 Q    245  76  74     2.949789253635    57.37267493   161.19353454
 Q    246 245  76     1.603597145972    23.48354225    25.66265536
 Q    124 122  44     4.100183172395    89.92790947   351.53530873
 Q    248 124 122     2.987560796728   159.26784258   263.20746498
 Q    248 124 122     1.623295648087   168.79677593   168.71898715
 Q     42  41  27     4.325822116003   150.89837527   206.45039168
 Q    251  42  41     2.768690634778    72.32842615   186.67076669
 Q    252 251  42     1.531028077766    27.15344001   296.49195822
 Q    150 149  65     7.292384348580   109.77179407   313.52510610
 Q    254 150 149     3.053296894623    75.13460217   213.67817042
 Q    254 150 149     1.683235830446    73.09702328   239.80325872
 Q     51  50  40     6.758855896100   116.35842035   277.79263866
 Q    257  51  50     2.782585637875    65.02315109   244.24094398
 Q    258 257  51     1.538705950789    26.86130020    54.79632052
 Q    132 131  63     8.159985366986   112.03900661   272.11111542
 Q    260 132 131     2.821773081074    67.81395406    34.29442784
 Q    261 260 132     1.559338983034    25.42686351   174.36039071
 Q     90  89  25     4.840244934099   106.92350612    99.46906450
 Q    263  90  89     2.703893690659    94.65302952    12.80730096
 Q    263  90  89     1.517792456819   105.19185054    38.16897595
 Q     66  65  34     4.589545302526   158.92237759    42.00496036
 Q    266  66  65     2.934921728387    78.08752486   205.72516790
 Q    266  66  65     1.589393369443    58.82854703   220.94552852
 Q     78  77  18     4.885992806357   129.86287075   323.22068294
 Q    269  78  77     2.817466961655    97.93697582   330.05409154
 Q    270 269  78     1.536499586644    26.68872446   206.83543844
 Q     81  80  25     5.001209393187   124.84720781   130.88223701
 Q    272  81  80     3.054466247389   130.01806117   299.58446304
 Q    272  81  80     1.645147427534   132.55876495   328.68080635
 Q    232 230 221     4.350188963607    91.64095147   159.73084428
 Q    275 232 230     2.781687139364   142.64057348   216.91083832
 Q    275 232 230     1.513433514228   168.38854228   234.11697408
 Q    196 195 194     3.644918737532   111.79780870   104.58310358
 Q    278 196 195     2.849604251109   166.16037935   230.51314652
 Q    278 196 195     1.552108358132   167.62497703    80.05169223
 Q    199 198 197     4.086267866662   108.92426630   172.43732957
 Q    281 199 198     2.860673388554   134.42771507   156.99947976
 Q    282 281 199     1.539981874679    24.02057547   227.32897130
 Q    209 152  58     5.346923243556    74.01509196   102.39251854
 Q    284 209 152     2.782778135527    78.87852441    88.68529983
 Q    285 284 209     1.564140830113    27.70788795   103.26442455
 Q    246 245  76     5.630400882047   131.09255676   124.95564598
 Q    287 246 245     2.866472246367   107.10116756   340.95747656
 Q    288 287 246     1.540097815343    25.57531084    23.95429192
 Q    250 248 249     3.875136752159   116.17751906   171.42009083
 Q    290 250 248     2.780788350540   117.73232232   319.02537717
 Q    290 250 248     1.532659931529   142.20239227   303.78101209
 Q    285 284 209     8.978565954719   121.23414393   250.30162130
 Q    293 285 284     3.164035908766   147.82124322   268.06110406
 Q    293 285 284     1.688319866681   132.48920319   245.40126369
 Q    263  90  89     4.910707067355   121.11358936   187.42558746
 Q    296 263  90     2.840252721415   128.08170763   352.97970473
 Q    296 263  90     1.569496907061   123.69021127   321.83523920
 Q    161 135 134     6.151486714768   129.64041796   354.02070705
 Q    299 161 135     2.883860772525    52.67647090   236.52479359
 Q    300 299 161     1.553832987381    25.48733849    69.88860755
 Q    202 201 200     6.234750382645    94.06063497   145.38819528
 Q    302 202 201     2.930050687765    28.79147315   271.46623738
 Q    303 302 202     1.573133163095    23.23107804   134.28995606
 Q    254 150 149     3.936939524196    95.05085936    84.40350051
 Q    305 254 150     2.884417950589    84.60830657   198.54878884
 Q    305 254 150     1.554407438577    71.42078883   221.32835631
 Q    304 303 302     6.597986306234   120.87385997   123.30498495
 Q    308 304 303     2.980020821554     8.58969851     2.62730332
 Q    309 308 304     1.625603886962    24.09033530   175.93679900
 Q    182 174 173     4.439448948811   119.45065797   239.58743389
 Q    311 182 174     2.818797494717    62.71698456   167.81577722
 Q    312 311 182     1.563113104689    27.37136160    42.44548047
 Q    115 113 101     4.187907693937   114.53437302    83.08001467
 Q    314 115 113     2.827904285903   150.23344073    93.14284523
 Q    315 314 115     1.551072660131    25.53593534   195.71339816
 Q    144 143 118     3.862537349622   148.39803852   355.17045821
 Q    317 144 143     2.892330642217    72.84206599   155.86902796
 Q    318 317 144     1.568017269342    25.45555623    65.49840682
 Q    148 146 120     4.263290844427   111.08871806   276.49059903
 Q    320 148 146     2.952149012807   117.21102102    52.76686165
 Q    321 320 148     1.587144969153    22.74916274   184.36844553
 Q    183 182 174     4.642499850666   161.52500741   183.19332855
 Q    323 183 182     2.937901252524    62.16610422   311.25814898
 Q    324 323 183     1.591077584570    24.79546554    45.66999846
 Q     78  77  18     4.255619618483   161.81378783   223.21360100
 Q    326  78  77     2.961086887237    60.72587211   219.52625554
 Q    326  78  77     1.602817538326    57.58459303   190.53402734
 Q    242 105 104     4.739748087766   109.49117085    12.10079454
 Q    329 242 105     2.731814661903   121.30011676   214.78998724
 Q    330 329 242     1.533591639780    27.16173320   144.39796753
 Q     66  65  34     4.598639907808   101.00559830   117.69461287
 Q    332  66  65     2.869585068176    99.26738334   215.16270413
 Q    332  66  65     1.553143365487   121.78504685   203.02587758
 Q    179  57  56     4.246925628568    72.40952687   194.30548901
 Q    335 179  57     2.852735478842    85.22354361   302.24106151
 Q    336 335 179     1.551417969622    24.65083332   100.19747317
 Q    166 165 164     6.147073174778    98.90393129   164.48920576
 Q    338 166 165     2.851170294825    23.10512177   242.58423865
 Q    339 338 166     1.578458727264    25.42472708   184.42206490
 Q    340 339 338     4.207983497399    95.71444872   214.05228932
 Q    341 340 339     3.012794826114   107.96853245   342.09552656
 Q    342 341 340     1.588381983169    24.48038208   172.70938588
 Q     45  44  43     4.272076917175    81.05601705   158.02513513
 Q    344  45  44     2.920223088842    98.71284971   239.37362732
 Q    345 344  45     1.579476467711    24.44809130   291.00134988
 Q    208 206 128     3.648101495958    96.71094874   270.13704931
 Q    347 208 206     2.664245789085   148.10544549    59.69736016
 Q    348 347 208     1.538241716067    30.03742285   181.83766250
 Q    147 146 120     4.933524488754   134.75227947    36.47831630
 Q    350 147 146     2.960363200003    75.56235778   302.91542439
 Q    350 147 146     1.591638593574    63.05778124   280.96879151
 Q    260 132 131     4.784777615032   109.42036284   233.01717580
 Q    353 260 132     2.885470104497    89.41016196   208.82744623
 Q    354 353 260     1.554062793341    23.71152111    50.74421065
 Q    221  47  17     4.506353008791    74.64632444   337.56413207
 Q    356 221  47     2.988038882952    52.20278158     0.26549710
 Q    356 221  47     1.613476459027    46.89556396    30.44405691
 Q     48  47  17     4.648303770500   118.19790514    81.01157256
 Q    359  48  47     2.847535754630   105.25273082   263.14292939
 Q    359  48  47     1.541140888823   124.31540280   244.58801463
 Q    242 105 104     4.252723596670   135.70385129    96.46374298
 Q    362 242 105     2.826893868975    86.72880043   306.90073317
 Q    363 362 242     1.572679090878    26.11039122   347.84438575
 Q    156 155  86     4.688996613784   132.99931748   292.45552951
 Q    365 156 155     2.898250984055    75.24536192   176.81668750
 Q    366 365 156     1.576081443793    25.22075418   304.95900222
 Q    131  63  62     4.231847489284   149.74600179   192.73217041
 Q    368 131  63     2.965726344961    79.36179605    50.56498274
 Q    368 131  63     1.622305397489    84.02562995    75.62210703
 Q    103 101  84     3.639820535227   135.13412010    82.50606688
 Q    371 103 101     2.959458342103   150.07178979    27.49391260
 Q    371 103 101     1.615246107443   172.69978590   358.46002649
 Q    100  98  41     3.765489746566   117.20741456   274.79848444
 Q    374 100  98     2.823417802896   108.54141360    76.80700631
 Q    374 100  98     1.549805867088   132.04801202    86.55255234
 Q    145 143 118     3.782333002335   113.58654823   249.83735393
 Q    377 145 143     3.187649283740   132.20032109   264.63648854
 Q    378 377 145     1.669067913011    19.96790435   165.10727670
 Q    352 350 147     3.743613768523    81.50439416   221.32926610
 Q    380 352 350     2.885593862088   126.22828843   180.78778836
 Q    380 352 350     1.572679090878   151.28383115   190.40052243
 Q    258 257  51     4.243013833513    83.57271299   247.40277014
 Q    383 258 257     2.829103687295    64.52715158   173.79813999
 Q    383 258 257     1.570293057577    82.65272048   151.28318941
 Q     71  53  20     3.837307499898    92.59757863    59.49639230
 Q    386  71  53     2.969997864260   120.19061637    71.81495344
 Q    386  71  53     1.607378433069   137.53741694    51.28822448
 Q     38  30  29     4.154347044701   115.33506996   280.41182717
 Q    389  38  30     2.842766219891   115.85295078    54.72216807
 Q    390 389  38     1.548307411769    24.03200682   159.83448818
 Q    224 195 194     4.429422925625    96.46202571   239.47438712
 Q    392 224 195     2.818480758103   109.52138444   218.71473424
 Q    393 392 224     1.560712446879    26.17290460   357.22911750
 Q    259 258 257     3.723000289062   130.41426508   178.43196432
 Q    395 259 258     2.924011540802   124.49446836   125.75983892
 Q    396 395 259     1.586582371224    25.49511128   159.19496343
 Q    365 156 155     3.751903593706    94.67239342   332.66990963
 Q    398 365 156     2.875490145989   104.71510987   244.13936083
 Q    398 365 156     1.559911406599    87.52407664   224.21432044
 Q    355 354 353     4.969476737827    84.05210465   188.56156523
 Q    401 355 354     3.023148408420    96.87920949    95.73551176
 Q    402 401 355     1.651862784998    24.25205646   171.42747811
 Q     47  17   5     3.813175159293   118.42109532   278.58878866
 Q    404  47  17     3.090901134497   146.56281205   217.05543443
 Q    405 404  47     1.651105967241    22.37556129   103.72975008
 Q    286 285 284     4.644307146204    85.39555460    89.19335615
 Q    407 286 285     2.945549046754    99.89656934   203.31654224
 Q    408 407 286     1.555096499907    22.48393064   182.54443500
 Q     59  39  38     3.358931723414   110.70472808   160.79627181
 Q    410  59  39     2.701581455994   137.54693404   346.89081542
 Q    411 410  59     1.511899010407    27.37461746   167.29845924
 Q     48  47  17     4.209680436070   142.89992745   249.28976214
 Q    413  48  47     2.996869721223    85.97782053   223.82222376
 Q    413  48  47     1.603485796657    68.27746858   211.15430392
 Q    216 215 114     4.078176109265   160.51313456   153.51002542
 Q    416 216 215     2.970238330447    90.57769228   156.27741286
 Q    417 416 216     1.598690439447    23.09985366   315.63705083
 Q    352 350 147     4.589584206703   121.10264973   284.52000335
 Q    419 352 350     2.881383122020   106.67008459   246.90574359
 Q    419 352 350     1.560826847644   123.74407961   226.44696861
 Q    392 224 195     5.047974596830   146.89274408   354.75381009
 Q    422 392 224     2.834463216340    61.85976035    44.28850867
 Q    422 392 224     1.571202449898    80.13815702    24.60840500
 Q    273 272  81     5.657639329005   127.62078140    82.93152395
 Q    425 273 272     3.057037249009    74.41166810   201.91019972
 Q    425 273 272     1.639058295211    64.44459989   180.42176212
 Q    387 386  71     4.485502929954   102.06565672    90.13416431
 Q    428 387 386     2.694367784172   133.12757380   228.38821824
 Q    429 428 387     1.500994610566    28.72823940    68.55791007
 Q    113 101  84     4.804886505196   108.66859296   151.98418774
 Q    431 113 101     2.862233375904    55.93780941   281.08480917
 Q    431 113 101     1.593768626805    40.91511111   310.12890033
 Q    271 270 269     4.110056595661   123.57580311   181.73511942
 Q    434 271 270     2.766045275330   114.65061167    26.57028885
 Q    434 271 270     1.549690652735   144.29866673    24.08800964
 Q    238 237 236     4.300196282078   128.61345849   129.61701194
 Q    437 238 237     2.803553773259   141.71953713    28.06370263
 Q    437 238 237     1.547846056750   167.48579097    42.64848475
 Q    421 419 352     4.031986566724    99.29367663   308.99221457
 Q    440 421 419     2.891095711695   142.12943890   338.85539296
 Q    440 421 419     1.586244716688   166.16179661     2.31498219
 Q    217 216 215     4.193361477760   109.91220925   186.11257386
 Q    443 217 216     3.139960664619   136.10072655   248.57648353
 Q    444 443 217     1.639385072080    21.44295616   150.47519859
 Q    209 152  58     3.966849796878    46.96496197   234.28713348
 Q    446 209 152     3.047912093547    79.98837178   273.26591822
 Q    447 446 209     1.624944724718    23.33004477    87.50493772
 Q    255 254 150     4.518342694522   164.93180248    38.89268924
 Q    449 255 254     2.918327018608    80.30534753   226.21555521
 Q    450 449 255     1.560712446879    26.99237487    23.67516196
 Q    449 255 254     4.210443835343   164.04474466    82.43238821
 Q    452 449 255     2.948517831836    68.75515746   346.77308349
 Q    453 452 449     1.591638593574    22.43517514   326.82791225
 Q    265 263  90     3.557305924747   109.43177402   100.39632987
 Q    455 265 263     2.952874713166   152.07526383   287.19078103
 Q    455 265 263     1.614472124940   167.05835508   224.81150255
 Q    407 286 285     5.414353936739   110.57896958    25.63503378
 Q    458 407 286     2.829040573583    70.48870884   260.45206334
 Q    458 407 286     1.517557158398    62.46428812   286.05397136
 Q    138 137 117     3.993273473144   112.18273284   141.50629712
 Q    461 138 137     2.956742106908   168.59217604   294.81145141
 Q    462 461 138     1.602149001263    23.89888972    46.18305786
 Q    334 332  66     3.691017806185   110.88179851   157.85331865
 Q    464 334 332     3.068405531643   133.26140915   225.72355312
 Q    464 334 332     1.659304374732   155.61944453   216.65088438
 Q    353 260 132     4.704393411584   114.14554047    45.99123013
 Q    467 353 260     3.158161515408    79.85669443   353.57080062
 Q    468 467 353     1.654131160661    23.33662555    29.67608471
 Q    400 398 365     3.363818681094    91.72765650   246.02977482
 Q    470 400 398     2.795581415161   154.76846163   209.17771213
 Q    471 470 400     1.512371331259    26.25560296   175.27035582
 Q    160 158  90     3.765110380800   107.52112348   246.67628072
 Q    473 160 158     2.951423134013   155.54817346    86.53937921
 Q    473 160 158     1.606711793751   163.72083675   155.40806297
 Q    122  44  43     4.518816878672    78.71727798   177.10271935
 Q    476 122  44     2.955413261131   138.41165514   267.90018048
 Q    476 122  44     1.603485796657   152.53752756   304.02855976
 Q    403 402 401     4.559647192006   110.22936234   159.29483164
 Q    479 403 402     2.779889271120   135.29663070   153.53042483
 Q    480 479 403     1.526940813487    26.14767391   152.98046280
 Q    472 471 470     4.756332189393   101.39567141   248.92262101
 Q    482 472 471     2.881940779100   150.11894658   182.51521671
 Q    482 472 471     1.565167880708   144.44539059   137.92250631
 Q    466 464 334     3.985575330577    82.82200284   251.66508481
 Q    485 466 464     2.625359458941   123.98137620   120.09792349
 Q    485 466 464     1.505863933720   153.01681809   110.17039962
 Q    203 169 168     4.529788249589    55.78468504   179.26649871
 Q    488 203 169     2.932000075107    87.24287500   218.77774545
 Q    488 203 169     1.593992675253    68.09559670   203.46884062
 Q     65  34  32     3.724678493424   163.40061272    44.92877414
 Q    491  65  34     2.956983651072   159.32211137   165.39717815
 Q    491  65  34     1.588381983169   173.95631439   286.93467045
 Q    222 221 223     5.734470400533   122.28209712   185.97886563
 Q    494 222 221     2.844963709429    62.66378039   190.09163622
 Q    495 494 222     1.574381186427    27.19627708     0.40044173
 Q    298 296 263     4.551769338604    98.52329107   214.82055341
 Q    497 298 296     2.925232575449    95.91591674   329.07897670
 Q    497 298 296     1.562084703105   114.38354152   313.42735287
 Q    182 174 173     4.391895916506    92.26861756   169.17630321
 Q    500 182 174     2.960423514029   151.43803382    17.49023607
 Q    501 500 182     1.588381983169    24.96930324   236.80057751
 Q    259 258 257     6.575296584061    92.86277059   106.82889820
 Q    503 259 258     2.907231726840   100.26596980   266.34637467
 Q    503 259 258     1.587594903951   111.68859478   244.16291551
 Q     62  27  26     3.843676942379    85.90110290   155.25037646
 Q    506  62  27     2.722845525987   157.99986442   335.16058933
 Q    506  62  27     1.524600314237   152.40387633    45.67271755
 Q    356 221  47     4.038712153661   113.54148014   197.66954119
 Q    509 356 221     2.883489260668    76.26657449   160.68182734
 Q    510 509 356     1.573019657329    23.75920193   300.89924084
 Q    293 285 284     4.561330737238    72.69789679    89.97946415
 Q    512 293 285     2.852610295724    84.62049286   348.38916020
 Q    512 293 285     1.590291839481    57.37644242   344.69066941
 Q    457 455 456     4.073094158719    90.71254459   244.42396411
 Q    515 457 455     3.099957345119   155.46867650   113.94497016
 Q    515 457 455     1.646232402543   168.05406523    47.45639691
 Q     35  29   2     3.476787965241   134.82856301   302.64889651
 Q    518  35  29     2.989950463401   126.25460504   192.96500849
 Q    519 518  35     1.635459440358    24.09643454   197.01537381
 Q    384 383 258     4.717999427668   116.53647067    70.95843197
 Q    521 384 383     2.891404493774    58.40267891   200.16780763
 Q    521 384 383     1.553373273470    36.81503068   216.84628624
 Q    286 285 284     3.551780360434   126.04489616   167.19225468
 Q    524 286 285     2.731553206702   160.61591504   253.36709957
 Q    524 286 285     1.553488214701   167.24991689    19.14253473
 Q    432 431 113     4.487094916989   151.29662754   281.84369321
 Q    527 432 431     2.949789253635    94.95440094   162.28276388
 Q    528 527 432     1.598355342757    25.20270647    52.81345177
 Q    488 203 169     4.823579168711   142.34975561   274.87134498
 Q    530 488 203     2.775839810051    86.63008790   115.31176169
 Q    531 530 488     1.551533055707    28.44806248   264.90039862
 Q    220 219 218     4.282679795845   116.16689651   256.89707843
 Q    533 220 219     2.927185171461   127.55448578   261.78613503
 Q    533 220 219     1.574040914563   142.61401392   235.31298450
 Q     90  89  25     4.302313388770    86.90431375   237.65207257
 Q    536  90  89     2.915694944371    98.48158736   114.91741601
 Q    537 536  90     1.572679090878    23.34935257   111.38865338
 Q    111 110 106     4.288054683705    97.73764289   299.85219050
 Q    539 111 110     2.885903232846   156.16170759    16.33451223
 Q    540 539 111     1.567561715215    25.10812242   281.10473110
 Q    425 273 272     4.985654828911   120.53341777   350.86086636
 Q    542 425 273     2.979781144807    63.11537447   301.13168414
 Q    542 425 273     1.603708487554    39.32873705   298.33699279
 Q    173 148 146     3.252251068485    99.16161072   303.72002106
 Q    545 173 148     3.057621266064   112.48579307    44.30036928
 Q    545 173 148     1.627579771949   130.24326255    29.46266565
 Q    368 131  63     4.734848264969   105.20172551   306.06689866
 Q    548 368 131     2.841195543921    55.30451876    35.36521115
 Q    549 548 368     1.512017104452    26.42435980   298.84865156
 Q    287 246 245     4.934501571209   121.80462838   180.84590300
 Q    551 287 246     2.757576021707    52.36033165    88.75721850
 Q    552 551 287     1.549344958270    27.69881834   339.24972920
 Q    197 128  31     4.194085274934   175.77720979   297.12367041
 Q    554 197 199     2.990368458734   175.94811089   303.49075539
 Q    554 197 199     1.609043823017   150.43442076   303.47921502
 Q    261 260 132     3.703766806632   145.80488596   329.73856341
 Q    557 261 260     2.722386455481    95.97058920    96.36589459
 Q    557 261 260     1.555555704553    79.76757921   120.63408947
 Q    325 324 323     3.863831486858    87.81949556   147.78017334
 Q    560 325 324     3.060481338696   141.56063625   159.03618965
 Q    560 325 324     1.658873889740   163.57208656   139.51857939
 Q     99  98  41     5.956115801250   113.55013770   161.94052738
 Q    563  99  98     2.825819905122    89.64259312   198.15160993
 Q    563  99  98     1.558651797257    88.34898867   224.02322681
 Q    129 128  31     3.919257377881   122.31954768   139.78980508
 Q    566 129 128     2.745571127390    80.47366018   257.10094343
 Q    567 566 129     1.521669627750    27.64070218   295.37550483
 Q    266  66  65     3.636434129902   133.93993293     1.80485185
 Q    569 266  66     2.894243743187    92.37048468    28.57524009
 Q    570 569 266     1.559338983034    25.17008905    51.11794615
 Q    494 222 221     4.041231363067    79.21622869   276.87634992
 Q    572 494 222     3.040697951490   160.81350270   191.12533089
 Q    572 494 222     1.632727754068   149.81145129   141.67522521
 Q    535 533 220     3.634273035385    95.47716650   221.12867349
 Q    575 535 533     2.854299804575   145.51953396    89.04729150
 Q    575 535 533     1.575628221226   169.06463175   121.18830888
 Q    484 482 472     3.467686073912    92.16438670    21.16990743
 Q    578 484 482     2.998537494778   135.20892603   217.95271192
 Q    578 484 482     1.580832435739   159.46205427   210.03028570
 Q    205 204 203     4.033978862874   110.40014324   197.64249610
 Q    581 205 204     2.845716743775   144.41539253   305.57640383
 Q    581 205 204     1.564825605408   169.59419949   324.52012691
 Q    366 365 156     5.768743046390   129.54860806   108.34346278
 Q    584 366 365     3.106171766348    50.05433773   304.99060630
 Q    584 366 365     1.663925054474    28.15838051   294.34959602
 Q    298 296 263     3.989157709917   114.68469214   329.45132853
 Q    587 298 296     2.844775419696   143.78512413   114.48941991
 Q    588 587 298     1.539170045491    25.45521566   143.33762383
 Q    186 185 114     5.522593281582   146.39261743   114.97147983
 Q    590 186 185     2.759259009976    54.16525106   223.30400446
 Q    590 186 185     1.549344958270    26.28997515   222.65324071
 Q    200 167 155     3.438263095896    51.18308977   190.99257757
 Q    593 200 167     2.794878758988    91.95073229    24.27733904
 Q    594 593 200     1.559338983034    27.06129049   299.57179467
 Q     80  25  23     3.311175521916   129.67427976    78.79824463
 Q    596  80  25     2.908828128678   150.57056992   257.58940274
 Q    596  80  25     1.591975104080   165.46917579   200.00949021
 Q    307 305 254     4.460714450259   134.86845443    86.78286005
 Q    599 307 305     2.957768533376   160.94574298   133.37849616
 Q    599 307 305     1.596790628390   167.48476812    41.05710107
 Q    463 462 461     3.671519527138   120.01571100   240.95643567
 Q    602 463 462     2.936199037526   126.29608332    64.45147564
 Q    603 602 463     1.597461407932    23.80718309   220.96136458
 Q     71  53  20     4.022676138114    80.63672888   153.20421523
 Q    605  71  53     2.799474762245   122.65786513   312.96281704
 Q    605  71  53     1.542067472937   144.69433910   290.46573230
 Q    564 563  99     4.064844401253    94.41838743    24.35347868
 Q    608 564 563     2.913489518624   122.88243652   237.50370750
 Q    608 564 563     1.576874269836   138.40326690   262.12158922
 Q    268 266  66     3.861011559577   119.02222766    91.63873623
 Q    611 268 266     3.002286597948   156.27855061   193.17022434
 Q    612 611 268     1.621424667024    22.94701408   178.39466362
 Q    146 120 119     4.090940658593    62.96938341   108.53371781
 Q    614 146 120     2.924011540802    94.96832773    65.68141864
 Q    614 146 120     1.573927474260    75.35389667    77.96988305
 Q    223 222 221     3.614913228098    98.42399029   220.81124707
 Q    617 223 222     2.712069743695   141.37447006   278.56978496
 Q    617 223 222     1.514612843882   169.51298622   291.53383471
 Q    536  90  89     5.341343594013    94.91192262   276.97191580
 Q    620 536  90     2.801196319355    74.43021295    82.78249443
 Q    620 536  90     1.561741752089    52.61218087    64.74099042
 Q    170 123 122     4.728584187216   112.22344208    40.24407367
 Q    623 170 123     2.716280013139    70.86315561   220.79649781
 Q    624 623 170     1.522842579152    27.52677863    20.80693065

---------------------
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  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4

-------------------------
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  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4

-------------------------------------
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 final065.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   2612
Number of shells                            ...   1044
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            ...   2321
   # of shells in Aux-J                     ...    815
   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 = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.3 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    221238
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    263004
          la=0 lb=0:  58389 shell pairs
          la=1 lb=0:  63582 shell pairs
          la=1 lb=1:  17273 shell pairs
          la=2 lb=0:  33096 shell pairs
          la=2 lb=1:  18755 shell pairs
          la=2 lb=2:   4936 shell pairs
          la=3 lb=0:  12923 shell pairs
          la=3 lb=1:   7552 shell pairs
          la=3 lb=2:   3905 shell pairs
          la=3 lb=3:    827 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4614.715235993216 Eh

SHARK setup successfully completed in   7.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 310.4 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       .... 2321
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final065.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4614.7152359932 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                        ... 4.642e-06
Time for diagonalization                   ...    0.996 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.096 sec
Total time needed                          ...    2.131 sec

Time for model grid setup =    1.866 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 (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    319.974488784
     EX              =   -277.165480834
     EC              =    -10.910894613
     EX+EC           =   -288.076375447
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.6 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                  ...   413424
Total number of batches                      ...     6633
Average number of points per batch           ...       62
Average number of grid points per atom       ...      661
Time for grid setup =    6.401 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                  ...    52645
Total number of batches                      ...     1032
Average number of points per batch           ...       51
Average number of grid points per atom       ...       84
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                  ...   114851
Total number of batches                      ...     1953
Average number of points per batch           ...       58
Average number of grid points per atom       ...      184
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                  ...   245375
Total number of batches                      ...     3999
Average number of points per batch           ...       61
Average number of grid points per atom       ...      393
UseSFitting                                  ... on

Time for X-Grid setup             =   11.575 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.197 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2540.7388832469   0.000000000000 0.66464520  0.00084038  0.4004572 0.7000
  1  -2542.1859444131  -1.447061166205 0.48938158  0.00059595  0.1563689 0.7000
                               ***Turning on DIIS***
  2  -2542.6461356022  -0.460191189110 0.16841314  0.00052481  0.0352646 0.0000
  3  -2543.4789633611  -0.832827758889 0.46998522  0.00050591  0.0915308 0.0000
  4  -2543.6349291410  -0.155965779934 0.10526171  0.00012634  0.0164716 0.0000
  5  -2543.6398736069  -0.004944465851 0.02178686  0.00003355  0.0050136 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  -2543.64020189  -0.0003282878  0.000183  0.000183  0.002714  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2543.64028441  -0.0000825160  0.000073  0.000215  0.005801  0.000030
  8  -2543.64028601  -0.0000015968  0.000088  0.000082  0.002121  0.000007
  9  -2543.64029195  -0.0000059439  0.000015  0.000044  0.001743  0.000007
 10  -2543.64029205  -0.0000001005  0.000014  0.000013  0.000621  0.000001
 11  -2543.64029214  -0.0000000901  0.000003  0.000010  0.001439  0.000002
 12  -2543.64029214   0.0000000053  0.000003  0.000002  0.000752  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.335238423 Eh
New exchange energy                            =    -56.335145979 Eh
Exchange energy change after final integration =      0.000092444 Eh
Total energy after final integration           =  -2543.640199670 Eh
Final COS-X integration done in                =    79.311 sec

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

Total Energy       :        -2543.64019967 Eh          -69215.96870 eV

Components:
Nuclear Repulsion  :         4614.71523599 Eh          125572.78557 eV
Electronic Energy  :        -7158.35543566 Eh         -194788.75427 eV
One Electron Energy:       -12808.77048378 Eh         -348544.36452 eV
Two Electron Energy:         5650.41504811 Eh          153755.61024 eV
Max COSX asymmetry :            0.00001081 Eh               0.00029 eV

Virial components:
Potential Energy   :        -4902.93104655 Eh         -133415.53649 eV
Kinetic Energy     :         2359.29084688 Eh           64199.56779 eV
Virial Ratio       :            2.07813761


DFT components:
N(Alpha)           :      159.999550792785 electrons
N(Beta)            :      159.999550792785 electrons
N(Total)           :      319.999101585569 electrons
E(X)               :     -224.380400798509 Eh       
E(C)               :      -12.953493817565 Eh       
E(XC)              :     -237.333894616074 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    2.2993e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.9968e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.7635e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    9.8752e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0325e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final065.orca.gbw) ****
             **** DENSITY final065.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final065.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final065.orca.gbw) ****
             **** DENSITY final065.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.190677      -522.2049 
   1   2.0000     -19.186362      -522.0875 
   2   2.0000     -19.171252      -521.6763 
   3   2.0000     -19.169625      -521.6320 
   4   2.0000     -19.166672      -521.5517 
   5   2.0000     -19.166590      -521.5494 
   6   2.0000     -19.160400      -521.3810 
   7   2.0000     -19.159566      -521.3583 
   8   2.0000     -19.158822      -521.3380 
   9   2.0000     -19.157455      -521.3008 
  10   2.0000     -19.157148      -521.2925 
  11   2.0000     -19.150596      -521.1142 
  12   2.0000     -19.149104      -521.0736 
  13   2.0000     -19.144892      -520.9590 
  14   2.0000     -19.144748      -520.9551 
  15   2.0000     -19.140108      -520.8288 
  16   2.0000     -19.137362      -520.7541 
  17   2.0000     -19.134398      -520.6734 
  18   2.0000     -19.133824      -520.6578 
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 911   0.0000       1.729385        47.0590 
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 1345   0.0000       3.310571        90.0852 
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 1387   0.0000       3.451941        93.9321 
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 1447   0.0000       3.645589        99.2015 
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 1450   0.0000       3.653936        99.4287 
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 1522   0.0000       3.876165       105.4758 
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 1524   0.0000       3.883477       105.6748 
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 1527   0.0000       3.891337       105.8887 
 1528   0.0000       3.893792       105.9555 
 1529   0.0000       3.894653       105.9789 
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 1533   0.0000       3.907984       106.3417 
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 1545   0.0000       3.934387       107.0601 
 1546   0.0000       3.935643       107.0943 
 1547   0.0000       3.940083       107.2151 
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 1556   0.0000       3.957293       107.6834 
 1557   0.0000       3.959314       107.7384 
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 1566   0.0000       3.979095       108.2767 
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 1569   0.0000       3.985032       108.4382 
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 1573   0.0000       3.993709       108.6744 
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 1575   0.0000       3.996126       108.7401 
 1576   0.0000       3.998494       108.8046 
 1577   0.0000       4.002116       108.9031 
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 1579   0.0000       4.005377       108.9919 
 1580   0.0000       4.008358       109.0730 
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 1582   0.0000       4.011817       109.1671 
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 1596   0.0000       4.044469       110.0556 
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 1716   0.0000       4.420947       120.3001 
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 1740   0.0000       4.547453       123.7425 
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 1746   0.0000       4.591481       124.9406 
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 1753   0.0000       4.617730       125.6548 
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 1755   0.0000       4.631550       126.0309 
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 1767   0.0000       4.691828       127.6711 
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 1770   0.0000       4.700500       127.9071 
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 1780   0.0000       4.742278       129.0439 
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 1782   0.0000       4.748555       129.2147 
 1783   0.0000       4.753673       129.3540 
 1784   0.0000       4.754338       129.3721 
 1785   0.0000       4.757832       129.4672 
 1786   0.0000       4.759513       129.5129 
 1787   0.0000       4.761276       129.5609 
 1788   0.0000       4.765269       129.6696 
 1789   0.0000       4.767422       129.7282 
 1790   0.0000       4.768840       129.7667 
 1791   0.0000       4.772761       129.8734 
 1792   0.0000       4.774729       129.9270 
 1793   0.0000       4.776007       129.9618 
 1794   0.0000       4.780192       130.0756 
 1795   0.0000       4.780820       130.0927 
 1796   0.0000       4.784385       130.1897 
 1797   0.0000       4.786718       130.2532 
 1798   0.0000       4.791014       130.3701 
 1799   0.0000       4.792867       130.4205 
 1800   0.0000       4.796878       130.5297 
 1801   0.0000       4.800020       130.6152 
 1802   0.0000       4.800424       130.6262 
 1803   0.0000       4.803720       130.7159 
 1804   0.0000       4.807160       130.8095 
 1805   0.0000       4.808702       130.8514 
 1806   0.0000       4.811437       130.9258 
 1807   0.0000       4.815680       131.0413 
 1808   0.0000       4.816534       131.0645 
 1809   0.0000       4.817233       131.0836 
 1810   0.0000       4.820051       131.1603 
 1811   0.0000       4.823057       131.2420 
 1812   0.0000       4.824217       131.2736 
 1813   0.0000       4.825246       131.3016 
 1814   0.0000       4.829057       131.4053 
 1815   0.0000       4.833656       131.5305 
 1816   0.0000       4.834393       131.5505 
 1817   0.0000       4.838965       131.6749 
 1818   0.0000       4.840706       131.7223 
 1819   0.0000       4.841577       131.7460 
 1820   0.0000       4.846441       131.8784 
 1821   0.0000       4.848441       131.9328 
 1822   0.0000       4.850191       131.9804 
 1823   0.0000       4.853013       132.0572 
 1824   0.0000       4.855806       132.1332 
 1825   0.0000       4.858422       132.2044 
 1826   0.0000       4.863422       132.3405 
 1827   0.0000       4.864554       132.3712 
 1828   0.0000       4.866917       132.4356 
 1829   0.0000       4.869298       132.5003 
 1830   0.0000       4.871780       132.5679 
 1831   0.0000       4.874002       132.6283 
 1832   0.0000       4.881873       132.8425 
 1833   0.0000       4.882826       132.8684 
 1834   0.0000       4.884658       132.9183 
 1835   0.0000       4.886781       132.9761 
 1836   0.0000       4.890541       133.0784 
 1837   0.0000       4.894404       133.1835 
 1838   0.0000       4.894771       133.1935 
 1839   0.0000       4.896434       133.2387 
 1840   0.0000       4.898174       133.2861 
 1841   0.0000       4.905108       133.4748 
 1842   0.0000       4.909587       133.5967 
 1843   0.0000       4.910817       133.6301 
 1844   0.0000       4.917785       133.8197 
 1845   0.0000       4.921154       133.9114 
 1846   0.0000       4.926469       134.0560 
 1847   0.0000       4.930690       134.1709 
 1848   0.0000       4.932529       134.2209 
 1849   0.0000       4.936775       134.3365 
 1850   0.0000       4.939580       134.4128 
 1851   0.0000       4.946729       134.6073 
 1852   0.0000       4.948576       134.6576 
 1853   0.0000       4.955303       134.8407 
 1854   0.0000       4.958919       134.9391 
 1855   0.0000       4.963440       135.0621 
 1856   0.0000       4.965056       135.1060 
 1857   0.0000       4.967976       135.1855 
 1858   0.0000       4.971545       135.2826 
 1859   0.0000       4.974260       135.3565 
 1860   0.0000       4.979922       135.5106 
 1861   0.0000       4.984891       135.6458 
 1862   0.0000       4.987290       135.7111 
 1863   0.0000       4.994334       135.9027 
 1864   0.0000       5.002238       136.1178 
 1865   0.0000       5.006676       136.2386 
 1866   0.0000       5.009355       136.3115 
 1867   0.0000       5.014075       136.4399 
 1868   0.0000       5.020032       136.6020 
 1869   0.0000       5.021126       136.6318 
 1870   0.0000       5.024685       136.7286 
 1871   0.0000       5.028565       136.8342 
 1872   0.0000       5.035921       137.0344 
 1873   0.0000       5.040750       137.1658 
 1874   0.0000       5.042226       137.2059 
 1875   0.0000       5.047250       137.3426 
 1876   0.0000       5.059233       137.6687 
 1877   0.0000       5.062924       137.7692 
 1878   0.0000       5.063339       137.7804 
 1879   0.0000       5.067109       137.8831 
 1880   0.0000       5.069741       137.9547 
 1881   0.0000       5.072843       138.0391 
 1882   0.0000       5.077751       138.1726 
 1883   0.0000       5.079193       138.2119 
 1884   0.0000       5.085906       138.3945 
 1885   0.0000       5.089845       138.5017 
 1886   0.0000       5.092518       138.5745 
 1887   0.0000       5.101442       138.8173 
 1888   0.0000       5.103034       138.8606 
 1889   0.0000       5.106366       138.9513 
 1890   0.0000       5.109029       139.0238 
 1891   0.0000       5.114844       139.1820 
 1892   0.0000       5.118039       139.2689 
 1893   0.0000       5.129422       139.5787 
 1894   0.0000       5.134090       139.7057 
 1895   0.0000       5.139838       139.8621 
 1896   0.0000       5.148984       140.1110 
 1897   0.0000       5.154192       140.2527 
 1898   0.0000       5.158828       140.3789 
 1899   0.0000       5.160555       140.4258 
 1900   0.0000       5.164712       140.5390 
 1901   0.0000       5.174344       140.8011 
 1902   0.0000       5.175599       140.8352 
 1903   0.0000       5.183070       141.0385 
 1904   0.0000       5.184300       141.0720 
 1905   0.0000       5.190860       141.2505 
 1906   0.0000       5.195872       141.3869 
 1907   0.0000       5.203552       141.5959 
 1908   0.0000       5.215055       141.9089 
 1909   0.0000       5.217835       141.9845 
 1910   0.0000       5.221942       142.0963 
 1911   0.0000       5.224922       142.1774 
 1912   0.0000       5.227173       142.2386 
 1913   0.0000       5.236006       142.4790 
 1914   0.0000       5.247937       142.8036 
 1915   0.0000       5.250059       142.8614 
 1916   0.0000       5.256614       143.0398 
 1917   0.0000       5.260329       143.1408 
 1918   0.0000       5.265332       143.2770 
 1919   0.0000       5.270354       143.4136 
 1920   0.0000       5.276304       143.5755 
 1921   0.0000       5.283909       143.7825 
 1922   0.0000       5.294020       144.0576 
 1923   0.0000       5.297127       144.1422 
 1924   0.0000       5.302902       144.2993 
 1925   0.0000       5.310893       144.5167 
 1926   0.0000       5.312888       144.5710 
 1927   0.0000       5.318804       144.7320 
 1928   0.0000       5.325026       144.9013 
 1929   0.0000       5.330114       145.0398 
 1930   0.0000       5.334152       145.1497 
 1931   0.0000       5.337883       145.2512 
 1932   0.0000       5.351250       145.6149 
 1933   0.0000       5.356401       145.7551 
 1934   0.0000       5.362310       145.9159 
 1935   0.0000       5.370479       146.1382 
 1936   0.0000       5.393447       146.7631 
 1937   0.0000       5.395136       146.8091 
 1938   0.0000       5.401286       146.9765 
 1939   0.0000       5.417291       147.4120 
 1940   0.0000       5.424309       147.6030 
 1941   0.0000       5.432769       147.8332 
 1942   0.0000       5.436168       147.9256 
 1943   0.0000       5.441418       148.0685 
 1944   0.0000       5.456907       148.4900 
 1945   0.0000       5.458892       148.5440 
 1946   0.0000       5.477870       149.0604 
 1947   0.0000       5.483248       149.2068 
 1948   0.0000       5.487541       149.3236 
 1949   0.0000       5.488476       149.3490 
 1950   0.0000       5.507386       149.8636 
 1951   0.0000       5.509725       149.9273 
 1952   0.0000       5.523505       150.3022 
 1953   0.0000       5.547026       150.9422 
 1954   0.0000       5.578411       151.7963 
 1955   0.0000       5.584546       151.9632 
 1956   0.0000       5.594103       152.2233 
 1957   0.0000       5.602780       152.4594 
 1958   0.0000       5.613128       152.7410 
 1959   0.0000       5.623921       153.0347 
 1960   0.0000       5.640402       153.4831 
 1961   0.0000       5.655293       153.8883 
 1962   0.0000       5.668023       154.2347 
 1963   0.0000       5.679253       154.5403 
 1964   0.0000       5.683633       154.6595 
 1965   0.0000       5.688906       154.8030 
 1966   0.0000       5.700508       155.1187 
 1967   0.0000       5.702639       155.1767 
 1968   0.0000       5.708339       155.3318 
 1969   0.0000       5.712231       155.4377 
 1970   0.0000       5.718232       155.6010 
 1971   0.0000       5.724432       155.7697 
 1972   0.0000       5.729402       155.9049 
 1973   0.0000       5.732790       155.9971 
 1974   0.0000       5.736995       156.1116 
 1975   0.0000       5.750253       156.4724 
 1976   0.0000       5.758298       156.6913 
 1977   0.0000       5.775757       157.1663 
 1978   0.0000       5.783346       157.3729 
 1979   0.0000       5.792505       157.6221 
 1980   0.0000       5.808644       158.0612 
 1981   0.0000       5.823558       158.4671 
 1982   0.0000       5.828713       158.6073 
 1983   0.0000       5.833369       158.7341 
 1984   0.0000       5.833858       158.7473 
 1985   0.0000       5.841919       158.9667 
 1986   0.0000       5.848399       159.1430 
 1987   0.0000       5.851288       159.2216 
 1988   0.0000       5.867351       159.6587 
 1989   0.0000       5.873420       159.8239 
 1990   0.0000       5.876248       159.9008 
 1991   0.0000       5.886151       160.1703 
 1992   0.0000       5.889876       160.2717 
 1993   0.0000       5.922941       161.1714 
 1994   0.0000       5.970380       162.4623 
 1995   0.0000       5.977144       162.6464 
 1996   0.0000       5.981926       162.7765 
 1997   0.0000       5.985149       162.8642 
 1998   0.0000       5.988423       162.9533 
 1999   0.0000       5.991379       163.0337 
 2000   0.0000       5.992542       163.0654 
 2001   0.0000       5.993926       163.1030 
 2002   0.0000       5.995186       163.1373 
 2003   0.0000       5.999580       163.2569 
 2004   0.0000       6.000402       163.2792 
 2005   0.0000       6.005196       163.4097 
 2006   0.0000       6.008428       163.4976 
 2007   0.0000       6.013972       163.6485 
 2008   0.0000       6.016512       163.7176 
 2009   0.0000       6.018881       163.7821 
 2010   0.0000       6.021913       163.8646 
 2011   0.0000       6.023433       163.9059 
 2012   0.0000       6.034638       164.2108 
 2013   0.0000       6.037327       164.2840 
 2014   0.0000       6.040658       164.3747 
 2015   0.0000       6.044450       164.4778 
 2016   0.0000       6.048588       164.5905 
 2017   0.0000       6.050571       164.6444 
 2018   0.0000       6.052238       164.6898 
 2019   0.0000       6.053162       164.7149 
 2020   0.0000       6.058388       164.8571 
 2021   0.0000       6.067350       165.1010 
 2022   0.0000       6.067942       165.1171 
 2023   0.0000       6.072790       165.2490 
 2024   0.0000       6.073811       165.2768 
 2025   0.0000       6.074230       165.2882 
 2026   0.0000       6.083238       165.5333 
 2027   0.0000       6.088826       165.6854 
 2028   0.0000       6.089161       165.6945 
 2029   0.0000       6.096171       165.8852 
 2030   0.0000       6.098433       165.9468 
 2031   0.0000       6.102868       166.0675 
 2032   0.0000       6.115013       166.3980 
 2033   0.0000       6.117902       166.4766 
 2034   0.0000       6.126480       166.7100 
 2035   0.0000       6.131442       166.8450 
 2036   0.0000       6.140336       167.0870 
 2037   0.0000       6.144549       167.2017 
 2038   0.0000       6.151556       167.3923 
 2039   0.0000       6.157663       167.5585 
 2040   0.0000       6.161163       167.6538 
 2041   0.0000       6.163186       167.7088 
 2042   0.0000       6.170738       167.9143 
 2043   0.0000       6.178011       168.1122 
 2044   0.0000       6.179989       168.1660 
 2045   0.0000       6.184689       168.2939 
 2046   0.0000       6.190629       168.4556 
 2047   0.0000       6.192605       168.5094 
 2048   0.0000       6.205454       168.8590 
 2049   0.0000       6.211007       169.0101 
 2050   0.0000       6.231714       169.5736 
 2051   0.0000       6.234869       169.6594 
 2052   0.0000       6.245246       169.9418 
 2053   0.0000       6.251024       170.0990 
 2054   0.0000       6.266323       170.5153 
 2055   0.0000       6.282237       170.9484 
 2056   0.0000       6.286212       171.0565 
 2057   0.0000       6.299117       171.4077 
 2058   0.0000       6.302893       171.5104 
 2059   0.0000       6.310337       171.7130 
 2060   0.0000       6.322507       172.0442 
 2061   0.0000       6.325519       172.1261 
 2062   0.0000       6.335019       172.3846 
 2063   0.0000       6.344730       172.6489 
 2064   0.0000       6.347367       172.7206 
 2065   0.0000       6.354690       172.9199 
 2066   0.0000       6.360072       173.0663 
 2067   0.0000       6.365812       173.2226 
 2068   0.0000       6.374948       173.4711 
 2069   0.0000       6.379594       173.5976 
 2070   0.0000       6.388355       173.8360 
 2071   0.0000       6.399191       174.1308 
 2072   0.0000       6.402899       174.2317 
 2073   0.0000       6.411487       174.4654 
 2074   0.0000       6.419123       174.6732 
 2075   0.0000       6.423829       174.8013 
 2076   0.0000       6.428947       174.9405 
 2077   0.0000       6.432022       175.0242 
 2078   0.0000       6.439093       175.2166 
 2079   0.0000       6.457562       175.7192 
 2080   0.0000       6.464508       175.9082 
 2081   0.0000       6.472167       176.1166 
 2082   0.0000       6.476354       176.2305 
 2083   0.0000       6.489212       176.5804 
 2084   0.0000       6.499801       176.8686 
 2085   0.0000       6.504179       176.9877 
 2086   0.0000       6.516361       177.3192 
 2087   0.0000       6.521097       177.4481 
 2088   0.0000       6.527423       177.6202 
 2089   0.0000       6.530367       177.7003 
 2090   0.0000       6.531848       177.7406 
 2091   0.0000       6.547067       178.1547 
 2092   0.0000       6.550006       178.2347 
 2093   0.0000       6.551144       178.2657 
 2094   0.0000       6.553187       178.3213 
 2095   0.0000       6.556526       178.4121 
 2096   0.0000       6.566439       178.6819 
 2097   0.0000       6.569184       178.7566 
 2098   0.0000       6.569674       178.7699 
 2099   0.0000       6.570869       178.8024 
 2100   0.0000       6.575004       178.9150 
 2101   0.0000       6.575446       178.9270 
 2102   0.0000       6.579315       179.0323 
 2103   0.0000       6.580196       179.0562 
 2104   0.0000       6.581125       179.0815 
 2105   0.0000       6.584566       179.1751 
 2106   0.0000       6.588981       179.2953 
 2107   0.0000       6.591799       179.3720 
 2108   0.0000       6.593964       179.4309 
 2109   0.0000       6.597632       179.5307 
 2110   0.0000       6.598614       179.5574 
 2111   0.0000       6.601545       179.6372 
 2112   0.0000       6.603928       179.7020 
 2113   0.0000       6.604351       179.7135 
 2114   0.0000       6.605552       179.7462 
 2115   0.0000       6.606829       179.7809 
 2116   0.0000       6.611512       179.9084 
 2117   0.0000       6.614054       179.9776 
 2118   0.0000       6.615370       180.0134 
 2119   0.0000       6.616840       180.0534 
 2120   0.0000       6.622309       180.2022 
 2121   0.0000       6.624945       180.2739 
 2122   0.0000       6.625949       180.3012 
 2123   0.0000       6.626589       180.3186 
 2124   0.0000       6.628344       180.3664 
 2125   0.0000       6.630363       180.4213 
 2126   0.0000       6.633013       180.4935 
 2127   0.0000       6.636227       180.5809 
 2128   0.0000       6.637124       180.6053 
 2129   0.0000       6.637879       180.6259 
 2130   0.0000       6.640681       180.7021 
 2131   0.0000       6.641565       180.7262 
 2132   0.0000       6.645222       180.8257 
 2133   0.0000       6.647229       180.8803 
 2134   0.0000       6.648755       180.9218 
 2135   0.0000       6.650411       180.9669 
 2136   0.0000       6.654361       181.0744 
 2137   0.0000       6.656330       181.1279 
 2138   0.0000       6.656915       181.1439 
 2139   0.0000       6.657333       181.1552 
 2140   0.0000       6.661191       181.2602 
 2141   0.0000       6.664360       181.3465 
 2142   0.0000       6.666920       181.4161 
 2143   0.0000       6.669481       181.4858 
 2144   0.0000       6.671245       181.5338 
 2145   0.0000       6.673599       181.5979 
 2146   0.0000       6.675713       181.6554 
 2147   0.0000       6.677170       181.6950 
 2148   0.0000       6.680884       181.7961 
 2149   0.0000       6.683838       181.8765 
 2150   0.0000       6.685862       181.9316 
 2151   0.0000       6.687432       181.9743 
 2152   0.0000       6.689394       182.0277 
 2153   0.0000       6.691620       182.0882 
 2154   0.0000       6.693070       182.1277 
 2155   0.0000       6.697319       182.2433 
 2156   0.0000       6.698586       182.2778 
 2157   0.0000       6.701732       182.3634 
 2158   0.0000       6.702451       182.3830 
 2159   0.0000       6.703673       182.4162 
 2160   0.0000       6.707820       182.5291 
 2161   0.0000       6.709135       182.5648 
 2162   0.0000       6.710198       182.5938 
 2163   0.0000       6.711595       182.6318 
 2164   0.0000       6.712240       182.6493 
 2165   0.0000       6.714205       182.7028 
 2166   0.0000       6.720916       182.8854 
 2167   0.0000       6.721132       182.8913 
 2168   0.0000       6.723738       182.9622 
 2169   0.0000       6.727423       183.0625 
 2170   0.0000       6.730686       183.1513 
 2171   0.0000       6.731032       183.1607 
 2172   0.0000       6.736129       183.2994 
 2173   0.0000       6.736899       183.3203 
 2174   0.0000       6.737911       183.3479 
 2175   0.0000       6.740060       183.4064 
 2176   0.0000       6.743103       183.4892 
 2177   0.0000       6.744470       183.5263 
 2178   0.0000       6.745846       183.5638 
 2179   0.0000       6.747918       183.6202 
 2180   0.0000       6.751603       183.7204 
 2181   0.0000       6.754232       183.7920 
 2182   0.0000       6.756029       183.8409 
 2183   0.0000       6.761364       183.9861 
 2184   0.0000       6.762380       184.0137 
 2185   0.0000       6.763667       184.0487 
 2186   0.0000       6.765733       184.1049 
 2187   0.0000       6.773506       184.3165 
 2188   0.0000       6.773916       184.3276 
 2189   0.0000       6.775348       184.3666 
 2190   0.0000       6.776809       184.4063 
 2191   0.0000       6.779121       184.4693 
 2192   0.0000       6.780679       184.5117 
 2193   0.0000       6.781344       184.5297 
 2194   0.0000       6.785946       184.6550 
 2195   0.0000       6.789672       184.7564 
 2196   0.0000       6.790929       184.7906 
 2197   0.0000       6.793846       184.8699 
 2198   0.0000       6.796020       184.9291 
 2199   0.0000       6.797564       184.9711 
 2200   0.0000       6.801994       185.0917 
 2201   0.0000       6.806697       185.2196 
 2202   0.0000       6.808682       185.2737 
 2203   0.0000       6.812238       185.3704 
 2204   0.0000       6.815299       185.4537 
 2205   0.0000       6.818277       185.5348 
 2206   0.0000       6.818858       185.5506 
 2207   0.0000       6.823660       185.6812 
 2208   0.0000       6.824522       185.7047 
 2209   0.0000       6.827257       185.7791 
 2210   0.0000       6.830406       185.8648 
 2211   0.0000       6.831513       185.8949 
 2212   0.0000       6.834460       185.9751 
 2213   0.0000       6.837163       186.0487 
 2214   0.0000       6.839292       186.1066 
 2215   0.0000       6.840229       186.1321 
 2216   0.0000       6.845669       186.2801 
 2217   0.0000       6.847081       186.3185 
 2218   0.0000       6.848513       186.3575 
 2219   0.0000       6.852462       186.4650 
 2220   0.0000       6.853318       186.4883 
 2221   0.0000       6.856281       186.5689 
 2222   0.0000       6.857892       186.6127 
 2223   0.0000       6.866065       186.8351 
 2224   0.0000       6.869047       186.9163 
 2225   0.0000       6.870122       186.9455 
 2226   0.0000       6.874337       187.0602 
 2227   0.0000       6.878862       187.1834 
 2228   0.0000       6.884360       187.3330 
 2229   0.0000       6.889441       187.4712 
 2230   0.0000       6.892501       187.5545 
 2231   0.0000       6.895380       187.6328 
 2232   0.0000       6.897632       187.6941 
 2233   0.0000       6.902605       187.8294 
 2234   0.0000       6.905759       187.9153 
 2235   0.0000       6.911179       188.0627 
 2236   0.0000       6.914497       188.1530 
 2237   0.0000       6.918810       188.2704 
 2238   0.0000       6.923808       188.4064 
 2239   0.0000       6.924347       188.4211 
 2240   0.0000       6.928452       188.5328 
 2241   0.0000       6.937240       188.7719 
 2242   0.0000       6.939136       188.8235 
 2243   0.0000       6.940736       188.8670 
 2244   0.0000       6.942001       188.9015 
 2245   0.0000       6.944776       188.9770 
 2246   0.0000       6.950119       189.1224 
 2247   0.0000       6.962209       189.4513 
 2248   0.0000       6.964704       189.5192 
 2249   0.0000       6.967903       189.6063 
 2250   0.0000       6.971884       189.7146 
 2251   0.0000       6.978370       189.8911 
 2252   0.0000       6.982469       190.0027 
 2253   0.0000       6.984120       190.0476 
 2254   0.0000       6.986652       190.1165 
 2255   0.0000       6.992230       190.2683 
 2256   0.0000       6.994757       190.3370 
 2257   0.0000       7.007050       190.6715 
 2258   0.0000       7.009777       190.7457 
 2259   0.0000       7.021470       191.0639 
 2260   0.0000       7.024451       191.1450 
 2261   0.0000       7.027036       191.2154 
 2262   0.0000       7.033170       191.3823 
 2263   0.0000       7.045545       191.7190 
 2264   0.0000       7.057627       192.0478 
 2265   0.0000       7.061715       192.1590 
 2266   0.0000       7.071111       192.4147 
 2267   0.0000       7.082933       192.7364 
 2268   0.0000       7.091183       192.9609 
 2269   0.0000       7.096706       193.1112 
 2270   0.0000       7.099660       193.1916 
 2271   0.0000       7.104642       193.3271 
 2272   0.0000       7.105571       193.3524 
 2273   0.0000       7.113191       193.5598 
 2274   0.0000       7.123516       193.8407 
 2275   0.0000       7.132778       194.0927 
 2276   0.0000       7.144022       194.3987 
 2277   0.0000       7.148427       194.5186 
 2278   0.0000       7.149487       194.5474 
 2279   0.0000       7.162199       194.8933 
 2280   0.0000       7.174401       195.2254 
 2281   0.0000       7.176587       195.2849 
 2282   0.0000       7.179862       195.3740 
 2283   0.0000       7.195436       195.7978 
 2284   0.0000       7.207379       196.1228 
 2285   0.0000       7.210558       196.2093 
 2286   0.0000       7.231593       196.7817 
 2287   0.0000       7.239335       196.9923 
 2288   0.0000       7.247148       197.2049 
 2289   0.0000       7.252002       197.3370 
 2290   0.0000       7.261432       197.5936 
 2291   0.0000       7.265177       197.6955 
 2292   0.0000       7.278767       198.0653 
 2293   0.0000       7.280732       198.1188 
 2294   0.0000       7.289402       198.3547 
 2295   0.0000       7.292918       198.4504 
 2296   0.0000       7.297086       198.5638 
 2297   0.0000       7.309759       198.9087 
 2298   0.0000       7.311692       198.9613 
 2299   0.0000       7.315064       199.0530 
 2300   0.0000       7.316315       199.0870 
 2301   0.0000       7.318691       199.1517 
 2302   0.0000       7.330607       199.4760 
 2303   0.0000       7.334831       199.5909 
 2304   0.0000       7.337726       199.6697 
 2305   0.0000       7.339312       199.7128 
 2306   0.0000       7.339552       199.7194 
 2307   0.0000       7.342481       199.7991 
 2308   0.0000       7.345067       199.8694 
 2309   0.0000       7.348289       199.9571 
 2310   0.0000       7.350439       200.0156 
 2311   0.0000       7.358392       200.2320 
 2312   0.0000       7.365116       200.4150 
 2313   0.0000       7.367440       200.4782 
 2314   0.0000       7.372271       200.6097 
 2315   0.0000       7.378433       200.7774 
 2316   0.0000       7.381402       200.8581 
 2317   0.0000       7.387163       201.0149 
 2318   0.0000       7.397437       201.2945 
 2319   0.0000       7.404861       201.4965 
 2320   0.0000       7.407524       201.5690 
 2321   0.0000       7.409722       201.6288 
 2322   0.0000       7.414984       201.7720 
 2323   0.0000       7.420250       201.9153 
 2324   0.0000       7.425405       202.0556 
 2325   0.0000       7.433971       202.2886 
 2326   0.0000       7.450771       202.7458 
 2327   0.0000       7.460270       203.0043 
 2328   0.0000       7.472014       203.3238 
 2329   0.0000       7.475107       203.4080 
 2330   0.0000       7.477818       203.4818 
 2331   0.0000       7.479550       203.5289 
 2332   0.0000       7.485409       203.6883 
 2333   0.0000       7.487087       203.7340 
 2334   0.0000       7.496844       203.9995 
 2335   0.0000       7.504037       204.1952 
 2336   0.0000       7.507593       204.2920 
 2337   0.0000       7.512559       204.4271 
 2338   0.0000       7.522754       204.7046 
 2339   0.0000       7.528659       204.8652 
 2340   0.0000       7.532111       204.9592 
 2341   0.0000       7.538889       205.1436 
 2342   0.0000       7.543226       205.2616 
 2343   0.0000       7.549358       205.4285 
 2344   0.0000       7.567047       205.9098 
 2345   0.0000       7.569502       205.9766 
 2346   0.0000       7.582021       206.3173 
 2347   0.0000       7.630979       207.6495 
 2348   0.0000       7.646831       208.0809 
 2349   0.0000       7.647370       208.0955 
 2350   0.0000       7.755748       211.0446 
 2351   0.0000       7.793334       212.0674 
 2352   0.0000       7.992071       217.4753 
 2353   0.0000       8.032869       218.5855 
 2354   0.0000       8.080766       219.8888 
 2355   0.0000       8.082472       219.9352 
 2356   0.0000       8.084572       219.9924 
 2357   0.0000       8.091080       220.1695 
 2358   0.0000       8.098182       220.3627 
 2359   0.0000       8.100902       220.4367 
 2360   0.0000       8.114237       220.7996 
 2361   0.0000       8.125439       221.1044 
 2362   0.0000       8.139771       221.4944 
 2363   0.0000       8.143224       221.5884 
 2364   0.0000       8.200000       223.1333 
 2365   0.0000       8.212718       223.4794 
 2366   0.0000       8.216483       223.5819 
 2367   0.0000       8.224869       223.8101 
 2368   0.0000       8.244348       224.3401 
 2369   0.0000       8.258356       224.7213 
 2370   0.0000       8.291138       225.6133 
 2371   0.0000       8.295176       225.7232 
 2372   0.0000       8.305691       226.0094 
 2373   0.0000       8.317863       226.3406 
 2374   0.0000       8.319662       226.3895 
 2375   0.0000       8.326353       226.5716 
 2376   0.0000       8.327473       226.6021 
 2377   0.0000       8.354081       227.3261 
 2378   0.0000       8.381537       228.0732 
 2379   0.0000       8.405307       228.7200 
 2380   0.0000       8.521643       231.8857 
 2381   0.0000      12.893070       350.8383 
 2382   0.0000      13.027817       354.5049 
 2383   0.0000      13.148195       357.7806 
 2384   0.0000      13.296118       361.8058 
 2385   0.0000      13.374473       363.9379 
 2386   0.0000      13.442064       365.7771 
 2387   0.0000      13.449116       365.9691 
 2388   0.0000      13.518983       367.8702 
 2389   0.0000      13.646223       371.3326 
 2390   0.0000      13.794013       375.3542 
 2391   0.0000      13.860433       377.1616 
 2392   0.0000      13.895399       378.1130 
 2393   0.0000      13.916368       378.6836 
 2394   0.0000      13.945355       379.4724 
 2395   0.0000      14.011268       381.2660 
 2396   0.0000      14.031893       381.8272 
 2397   0.0000      14.059263       382.5720 
 2398   0.0000      14.155315       385.1857 
 2399   0.0000      14.231379       387.2555 
 2400   0.0000      14.256738       387.9456 
 2401   0.0000      14.355061       390.6211 
 2402   0.0000      14.376873       391.2146 
 2403   0.0000      14.520344       395.1186 
 2404   0.0000      14.546658       395.8347 
 2405   0.0000      14.632541       398.1717 
 2406   0.0000      14.673543       399.2874 
 2407   0.0000      15.208964       413.8570 
 2408   0.0000      15.273712       415.6188 
 2409   0.0000      15.410201       419.3329 
 2410   0.0000      15.780035       429.3966 
 2411   0.0000      15.895200       432.5304 
 2412   0.0000      16.772793       456.4109 
 2413   0.0000      17.148749       466.6412 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.122122
   1 H :    0.215510
   2 H :    0.218810
   3 C :   -0.269834
   4 H :    0.140168
   5 H :    0.151640
   6 C :   -0.347744
   7 H :    0.191323
   8 H :    0.152171
   9 C :   -0.084138
  10 H :    0.223314
  11 H :    0.161450
  12 O :   -0.572515
  13 H :    0.263255
  14 O :   -0.699545
  15 H :    0.322861
  16 O :   -0.565668
  17 H :    0.233564
  18 H :    0.376053
  19 O :   -0.654905
  20 H :    0.320782
  21 H :    0.324791
  22 O :   -0.512135
  23 H :    0.215423
  24 H :    0.286200
  25 O :   -0.637766
  26 H :    0.353466
  27 H :    0.261762
  28 O :   -0.550257
  29 H :    0.312879
  30 H :    0.194716
  31 O :   -0.494551
  32 H :    0.307009
  33 H :    0.228905
  34 O :   -0.637678
  35 H :    0.295396
  36 H :    0.326753
  37 O :   -0.695543
  38 H :    0.287462
  39 H :    0.354546
  40 O :   -0.616002
  41 H :    0.286442
  42 H :    0.322897
  43 O :   -0.456305
  44 H :    0.206779
  45 H :    0.260468
  46 O :   -0.605880
  47 H :    0.306915
  48 H :    0.270315
  49 O :   -0.520521
  50 H :    0.277967
  51 H :    0.325453
  52 O :   -0.578086
  53 H :    0.290166
  54 H :    0.287446
  55 O :   -0.503317
  56 H :    0.255887
  57 H :    0.282111
  58 O :   -0.625795
  59 H :    0.299865
  60 H :    0.330028
  61 O :   -0.571908
  62 H :    0.294783
  63 H :    0.306274
  64 O :   -0.596549
  65 H :    0.318553
  66 H :    0.263341
  67 O :   -0.484795
  68 H :    0.248897
  69 H :    0.247871
  70 O :   -0.617208
  71 H :    0.271154
  72 H :    0.311041
  73 O :   -0.668089
  74 H :    0.317422
  75 H :    0.325357
  76 O :   -0.570079
  77 H :    0.257448
  78 H :    0.317096
  79 O :   -0.621414
  80 H :    0.329357
  81 H :    0.293804
  82 O :   -0.653516
  83 H :    0.302755
  84 H :    0.326239
  85 O :   -0.601658
  86 H :    0.293981
  87 H :    0.331982
  88 O :   -0.495560
  89 H :    0.262314
  90 H :    0.282805
  91 O :   -0.558385
  92 H :    0.265735
  93 H :    0.293320
  94 O :   -0.549668
  95 H :    0.216113
  96 H :    0.338545
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.729057
   1 H :    0.167602
   2 H :    0.174519
   3 C :   -0.381028
   4 H :    0.211331
   5 H :    0.181123
   6 C :   -0.381009
   7 H :    0.181843
   8 H :    0.135286
   9 C :   -0.638795
  10 H :    0.171887
  11 H :    0.151169
  12 O :    0.293286
  13 H :   -0.025621
  14 O :    0.305802
  15 H :   -0.021473
  16 O :    0.311186
  17 H :   -0.128030
  18 H :   -0.116211
  19 O :    0.241522
  20 H :   -0.080458
  21 H :   -0.122485
  22 O :    0.356248
  23 H :   -0.132084
  24 H :   -0.160844
  25 O :    0.189342
  26 H :   -0.096783
  27 H :   -0.082514
  28 O :    0.237922
  29 H :   -0.133086
  30 H :   -0.142738
  31 O :    0.257071
  32 H :   -0.053708
  33 H :   -0.081042
  34 O :    0.223934
  35 H :   -0.158307
  36 H :   -0.146490
  37 O :    0.159857
  38 H :   -0.065664
  39 H :   -0.191339
  40 O :    0.215104
  41 H :   -0.149123
  42 H :   -0.097170
  43 O :    0.263002
  44 H :   -0.183636
  45 H :   -0.111545
  46 O :    0.223942
  47 H :   -0.093937
  48 H :   -0.222727
  49 O :    0.300719
  50 H :   -0.048695
  51 H :   -0.044572
  52 O :    0.238078
  53 H :   -0.112769
  54 H :   -0.134865
  55 O :    0.229130
  56 H :   -0.106683
  57 H :   -0.062642
  58 O :    0.226417
  59 H :   -0.107721
  60 H :   -0.176868
  61 O :    0.249849
  62 H :   -0.083013
  63 H :   -0.085555
  64 O :    0.260103
  65 H :   -0.112025
  66 H :   -0.149234
  67 O :    0.307610
  68 H :   -0.140728
  69 H :   -0.138438
  70 O :    0.187075
  71 H :   -0.166055
  72 H :   -0.151593
  73 O :    0.159650
  74 H :   -0.173169
  75 H :   -0.077869
  76 O :    0.293346
  77 H :   -0.155561
  78 H :   -0.070900
  79 O :    0.154240
  80 H :   -0.061229
  81 H :   -0.120418
  82 O :    0.098144
  83 H :   -0.045928
  84 H :   -0.113094
  85 O :    0.206069
  86 H :   -0.136703
  87 H :   -0.022063
  88 O :    0.285697
  89 H :   -0.089550
  90 H :   -0.058657
  91 O :    0.307237
  92 H :   -0.178666
  93 H :   -0.142713
  94 O :    0.237514
  95 H :   -0.170175
  96 H :   -0.028796
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.556757  s :     2.556757
      pz      :     0.867069  p :     2.517464
      px      :     0.781115
      py      :     0.869281
      dz2     :     0.225848  d :     1.131371
      dxz     :     0.233484
      dyz     :     0.184165
      dx2y2   :     0.266351
      dxy     :     0.221524
      f0      :     0.061867  f :     0.523464
      f+1     :     0.103199
      f-1     :     0.031265
      f+2     :     0.097978
      f-2     :     0.053242
      f+3     :     0.081299
      f-3     :     0.094614
  1 H s       :     0.658543  s :     0.658543
      pz      :     0.038802  p :     0.146004
      px      :     0.039121
      py      :     0.068081
      dz2     :     0.002531  d :     0.027851
      dxz     :     0.001308
      dyz     :     0.008555
      dx2y2   :     0.008216
      dxy     :     0.007241
  2 H s       :     0.656299  s :     0.656299
      pz      :     0.063137  p :     0.141502
      px      :     0.028850
      py      :     0.049516
      dz2     :     0.009439  d :     0.027680
      dxz     :     0.005114
      dyz     :     0.007683
      dx2y2   :     0.003252
      dxy     :     0.002192
  3 C s       :     2.576191  s :     2.576191
      pz      :     0.865582  p :     2.576900
      px      :     0.866213
      py      :     0.845105
      dz2     :     0.192503  d :     0.865434
      dxz     :     0.174785
      dyz     :     0.128560
      dx2y2   :     0.191798
      dxy     :     0.177788
      f0      :     0.042661  f :     0.362504
      f+1     :     0.072856
      f-1     :     0.029171
      f+2     :     0.066820
      f-2     :     0.036880
      f+3     :     0.045469
      f-3     :     0.068648
  4 H s       :     0.632358  s :     0.632358
      pz      :     0.032624  p :     0.133073
      px      :     0.034468
      py      :     0.065981
      dz2     :     0.002141  d :     0.023238
      dxz     :     0.001000
      dyz     :     0.006366
      dx2y2   :     0.006983
      dxy     :     0.006747
  5 H s       :     0.651094  s :     0.651094
      pz      :     0.062289  p :     0.141136
      px      :     0.034190
      py      :     0.044657
      dz2     :     0.009302  d :     0.026648
      dxz     :     0.006060
      dyz     :     0.007147
      dx2y2   :     0.002438
      dxy     :     0.001701
  6 C s       :     2.563598  s :     2.563598
      pz      :     0.882156  p :     2.614097
      px      :     0.878374
      py      :     0.853567
      dz2     :     0.192601  d :     0.856852
      dxz     :     0.224613
      dyz     :     0.130062
      dx2y2   :     0.149801
      dxy     :     0.159776
      f0      :     0.067239  f :     0.346462
      f+1     :     0.065350
      f-1     :     0.034420
      f+2     :     0.052319
      f-2     :     0.043441
      f+3     :     0.031409
      f-3     :     0.052284
  7 H s       :     0.643863  s :     0.643863
      pz      :     0.038969  p :     0.146382
      px      :     0.039599
      py      :     0.067814
      dz2     :     0.002577  d :     0.027912
      dxz     :     0.000864
      dyz     :     0.008288
      dx2y2   :     0.008086
      dxy     :     0.008098
  8 H s       :     0.661382  s :     0.661382
      pz      :     0.062245  p :     0.170883
      px      :     0.056355
      py      :     0.052283
      dz2     :     0.009264  d :     0.032449
      dxz     :     0.006753
      dyz     :     0.006731
      dx2y2   :     0.005813
      dxy     :     0.003889
  9 C s       :     2.586620  s :     2.586620
      pz      :     0.922607  p :     2.540925
      px      :     0.866869
      py      :     0.751450
      dz2     :     0.216906  d :     1.038612
      dxz     :     0.117323
      dyz     :     0.280971
      dx2y2   :     0.251808
      dxy     :     0.171604
      f0      :     0.083737  f :     0.472637
      f+1     :     0.046547
      f-1     :     0.068990
      f+2     :     0.067169
      f-2     :     0.052846
      f+3     :     0.075783
      f-3     :     0.077565
 10 H s       :     0.661369  s :     0.661369
      pz      :     0.055974  p :     0.142164
      px      :     0.040019
      py      :     0.046171
      dz2     :     0.007082  d :     0.024580
      dxz     :     0.004187
      dyz     :     0.006930
      dx2y2   :     0.003161
      dxy     :     0.003219
 11 H s       :     0.678355  s :     0.678355
      pz      :     0.041691  p :     0.144326
      px      :     0.072912
      py      :     0.029722
      dz2     :     0.002867  d :     0.026150
      dxz     :     0.008972
      dyz     :     0.000303
      dx2y2   :     0.007670
      dxy     :     0.006338
 12 O s       :     3.128432  s :     3.128432
      pz      :     1.414311  p :     4.201438
      px      :     1.468257
      py      :     1.318871
      dz2     :     0.027212  d :     0.305939
      dxz     :     0.034521
      dyz     :     0.093302
      dx2y2   :     0.072689
      dxy     :     0.078215
      f0      :     0.007439  f :     0.070905
      f+1     :     0.005912
      f-1     :     0.008120
      f+2     :     0.009123
      f-2     :     0.010586
      f+3     :     0.009739
      f-3     :     0.019985
 13 H s       :     0.567400  s :     0.567400
      pz      :     0.137725  p :     0.366407
      px      :     0.130358
      py      :     0.098324
      dz2     :     0.026129  d :     0.091814
      dxz     :     0.021874
      dyz     :     0.015632
      dx2y2   :     0.014736
      dxy     :     0.013443
 14 O s       :     3.092185  s :     3.092185
      pz      :     1.385058  p :     4.149700
      px      :     1.367320
      py      :     1.397322
      dz2     :     0.041274  d :     0.365612
      dxz     :     0.095625
      dyz     :     0.060251
      dx2y2   :     0.075929
      dxy     :     0.092533
      f0      :     0.006390  f :     0.086701
      f+1     :     0.017478
      f-1     :     0.003493
      f+2     :     0.016050
      f-2     :     0.010992
      f+3     :     0.010642
      f-3     :     0.021655
 15 H s       :     0.538043  s :     0.538043
      pz      :     0.162161  p :     0.395083
      px      :     0.069281
      py      :     0.163641
      dz2     :     0.023303  d :     0.088346
      dxz     :     0.011790
      dyz     :     0.024768
      dx2y2   :     0.015071
      dxy     :     0.013414
 16 O s       :     3.161430  s :     3.161430
      pz      :     1.334027  p :     4.385278
      px      :     1.535900
      py      :     1.515351
      dz2     :     0.023022  d :     0.119948
      dxz     :     0.030204
      dyz     :     0.023557
      dx2y2   :     0.030806
      dxy     :     0.012360
      f0      :     0.004311  f :     0.022158
      f+1     :     0.006362
      f-1     :     0.000547
      f+2     :     0.001945
      f-2     :     0.004339
      f+3     :     0.003309
      f-3     :     0.001346
 17 H s       :     0.621208  s :     0.621208
      pz      :     0.163252  p :     0.402876
      px      :     0.136290
      py      :     0.103335
      dz2     :     0.031507  d :     0.103946
      dxz     :     0.032074
      dyz     :     0.029317
      dx2y2   :     0.005785
      dxy     :     0.005263
 18 H s       :     0.579937  s :     0.579937
      pz      :     0.129326  p :     0.438800
      px      :     0.148777
      py      :     0.160697
      dz2     :     0.019668  d :     0.097473
      dxz     :     0.016248
      dyz     :     0.017531
      dx2y2   :     0.024057
      dxy     :     0.019968
 19 O s       :     3.187677  s :     3.187677
      pz      :     1.538070  p :     4.441987
      px      :     1.454166
      py      :     1.449751
      dz2     :     0.018690  d :     0.110012
      dxz     :     0.020715
      dyz     :     0.028098
      dx2y2   :     0.017289
      dxy     :     0.025219
      f0      :     0.001228  f :     0.018802
      f+1     :     0.003912
      f-1     :     0.002656
      f+2     :     0.004215
      f-2     :     0.001852
      f+3     :     0.000358
      f-3     :     0.004581
 20 H s       :     0.607753  s :     0.607753
      pz      :     0.093215  p :     0.382477
      px      :     0.182208
      py      :     0.107054
      dz2     :     0.008083  d :     0.090227
      dxz     :     0.020754
      dyz     :     0.008640
      dx2y2   :     0.029650
      dxy     :     0.023100
 21 H s       :     0.611030  s :     0.611030
      pz      :     0.168193  p :     0.417027
      px      :     0.083660
      py      :     0.165173
      dz2     :     0.024367  d :     0.094429
      dxz     :     0.011791
      dyz     :     0.025447
      dx2y2   :     0.016853
      dxy     :     0.015971
 22 O s       :     3.160100  s :     3.160100
      pz      :     1.428929  p :     4.334429
      px      :     1.436875
      py      :     1.468624
      dz2     :     0.012848  d :     0.125773
      dxz     :     0.021109
      dyz     :     0.038372
      dx2y2   :     0.040375
      dxy     :     0.013069
      f0      :     0.002454  f :     0.023451
      f+1     :     0.001425
      f-1     :     0.003154
      f+2     :     0.007644
      f-2     :     0.002177
      f+3     :     0.004398
      f-3     :     0.002199
 23 H s       :     0.620710  s :     0.620710
      pz      :     0.134857  p :     0.404126
      px      :     0.112462
      py      :     0.156807
      dz2     :     0.026663  d :     0.107248
      dxz     :     0.016710
      dyz     :     0.024020
      dx2y2   :     0.018856
      dxy     :     0.020998
 24 H s       :     0.593920  s :     0.593920
      pz      :     0.119939  p :     0.463465
      px      :     0.242431
      py      :     0.101096
      dz2     :     0.017619  d :     0.103459
      dxz     :     0.027529
      dyz     :     0.006578
      dx2y2   :     0.024411
      dxy     :     0.027323
 25 O s       :     3.206385  s :     3.206385
      pz      :     1.567898  p :     4.483168
      px      :     1.468641
      py      :     1.446628
      dz2     :     0.025400  d :     0.102852
      dxz     :     0.008585
      dyz     :     0.019145
      dx2y2   :     0.025128
      dxy     :     0.024593
      f0      :     0.002619  f :     0.018253
      f+1     :     0.001904
      f-1     :     0.001570
      f+2     :     0.004118
      f-2     :     0.000637
      f+3     :     0.001738
      f-3     :     0.005667
 26 H s       :     0.599289  s :     0.599289
      pz      :     0.095868  p :     0.409243
      px      :     0.205797
      py      :     0.107578
      dz2     :     0.009084  d :     0.088250
      dxz     :     0.023505
      dyz     :     0.005300
      dx2y2   :     0.027639
      dxy     :     0.022723
 27 H s       :     0.615488  s :     0.615488
      pz      :     0.126675  p :     0.372714
      px      :     0.084304
      py      :     0.161736
      dz2     :     0.020929  d :     0.094312
      dxz     :     0.007848
      dyz     :     0.026672
      dx2y2   :     0.019049
      dxy     :     0.019815
 28 O s       :     3.201519  s :     3.201519
      pz      :     1.454778  p :     4.427156
      px      :     1.463171
      py      :     1.509207
      dz2     :     0.034516  d :     0.113895
      dxz     :     0.009397
      dyz     :     0.026067
      dx2y2   :     0.021682
      dxy     :     0.022233
      f0      :     0.003407  f :     0.019509
      f+1     :     0.003622
      f-1     :     0.004462
      f+2     :     0.002015
      f-2     :     0.000790
      f+3     :     0.001271
      f-3     :     0.003942
 29 H s       :     0.597088  s :     0.597088
      pz      :     0.086641  p :     0.441337
      px      :     0.237126
      py      :     0.117570
      dz2     :     0.008599  d :     0.094660
      dxz     :     0.022861
      dyz     :     0.005838
      dx2y2   :     0.030977
      dxy     :     0.026385
 30 H s       :     0.620799  s :     0.620799
      pz      :     0.210121  p :     0.421547
      px      :     0.096401
      py      :     0.115026
      dz2     :     0.034558  d :     0.100391
      dxz     :     0.025604
      dyz     :     0.028808
      dx2y2   :     0.005687
      dxy     :     0.005735
 31 O s       :     3.200565  s :     3.200565
      pz      :     1.648335  p :     4.424253
      px      :     1.277499
      py      :     1.498418
      dz2     :     0.014685  d :     0.099774
      dxz     :     0.007467
      dyz     :     0.019759
      dx2y2   :     0.011450
      dxy     :     0.046414
      f0      :     0.001458  f :     0.018338
      f+1     :     0.002793
      f-1     :     0.001993
      f+2     :     0.000955
      f-2     :     0.000630
      f+3     :     0.002795
      f-3     :     0.007713
 32 H s       :     0.610489  s :     0.610489
      pz      :     0.103268  p :     0.349646
      px      :     0.121956
      py      :     0.124422
      dz2     :     0.008455  d :     0.093572
      dxz     :     0.022626
      dyz     :     0.010737
      dx2y2   :     0.023869
      dxy     :     0.027886
 33 H s       :     0.623454  s :     0.623454
      pz      :     0.108993  p :     0.361229
      px      :     0.120225
      py      :     0.132010
      dz2     :     0.008881  d :     0.096359
      dxz     :     0.022321
      dyz     :     0.012257
      dx2y2   :     0.025070
      dxy     :     0.027830
 34 O s       :     3.189994  s :     3.189994
      pz      :     1.558736  p :     4.498292
      px      :     1.622827
      py      :     1.316729
      dz2     :     0.009517  d :     0.070905
      dxz     :     0.007954
      dyz     :     0.023003
      dx2y2   :     0.020610
      dxy     :     0.009822
      f0      :     0.001332  f :     0.016875
      f+1     :     0.001677
      f-1     :     0.002987
      f+2     :     0.003247
      f-2     :     0.003521
      f+3     :     0.001705
      f-3     :     0.002406
 35 H s       :     0.637145  s :     0.637145
      pz      :     0.163855  p :     0.411314
      px      :     0.144015
      py      :     0.103444
      dz2     :     0.031901  d :     0.109847
      dxz     :     0.022500
      dyz     :     0.020597
      dx2y2   :     0.019261
      dxy     :     0.015589
 36 H s       :     0.608689  s :     0.608689
      pz      :     0.117771  p :     0.440751
      px      :     0.114319
      py      :     0.208660
      dz2     :     0.009380  d :     0.097051
      dxz     :     0.002112
      dyz     :     0.031745
      dx2y2   :     0.021742
      dxy     :     0.032072
 37 O s       :     3.219935  s :     3.219935
      pz      :     1.536811  p :     4.491461
      px      :     1.607319
      py      :     1.347332
      dz2     :     0.028237  d :     0.109404
      dxz     :     0.006982
      dyz     :     0.029676
      dx2y2   :     0.025505
      dxy     :     0.019004
      f0      :     0.001531  f :     0.019343
      f+1     :     0.001676
      f-1     :     0.006402
      f+2     :     0.001502
      f-2     :     0.001583
      f+3     :     0.004553
      f-3     :     0.002097
 38 H s       :     0.618321  s :     0.618321
      pz      :     0.088251  p :     0.357627
      px      :     0.110579
      py      :     0.158797
      dz2     :     0.007859  d :     0.089716
      dxz     :     0.003197
      dyz     :     0.024749
      dx2y2   :     0.024883
      dxy     :     0.029028
 39 H s       :     0.580681  s :     0.580681
      pz      :     0.268852  p :     0.516242
      px      :     0.110822
      py      :     0.136568
      dz2     :     0.030742  d :     0.094415
      dxz     :     0.022548
      dyz     :     0.023382
      dx2y2   :     0.007597
      dxy     :     0.010146
 40 O s       :     3.199501  s :     3.199501
      pz      :     1.344416  p :     4.495932
      px      :     1.559761
      py      :     1.591754
      dz2     :     0.037634  d :     0.073562
      dxz     :     0.010211
      dyz     :     0.007999
      dx2y2   :     0.002676
      dxy     :     0.015041
      f0      :     0.007133  f :     0.015901
      f+1     :     0.001249
      f-1     :     0.001699
      f+2     :     0.000313
      f-2     :     0.002594
      f+3     :     0.001141
      f-3     :     0.001772
 41 H s       :     0.634845  s :     0.634845
      pz      :     0.094455  p :     0.405652
      px      :     0.159946
      py      :     0.151250
      dz2     :     0.018074  d :     0.108627
      dxz     :     0.016798
      dyz     :     0.014681
      dx2y2   :     0.034332
      dxy     :     0.024741
 42 H s       :     0.606663  s :     0.606663
      pz      :     0.209342  p :     0.400340
      px      :     0.093678
      py      :     0.097320
      dz2     :     0.030801  d :     0.090167
      dxz     :     0.029086
      dyz     :     0.029969
      dx2y2   :     0.000223
      dxy     :     0.000089
 43 O s       :     3.182778  s :     3.182778
      pz      :     1.287348  p :     4.464886
      px      :     1.600762
      py      :     1.576776
      dz2     :     0.021125  d :     0.071678
      dxz     :     0.020488
      dyz     :     0.019048
      dx2y2   :     0.002996
      dxy     :     0.008020
      f0      :     0.002461  f :     0.017656
      f+1     :     0.005014
      f-1     :     0.002889
      f+2     :     0.000507
      f-2     :     0.005375
      f+3     :     0.001097
      f-3     :     0.000314
 44 H s       :     0.643809  s :     0.643809
      pz      :     0.114106  p :     0.428192
      px      :     0.150892
      py      :     0.163195
      dz2     :     0.025762  d :     0.111635
      dxz     :     0.020469
      dyz     :     0.021402
      dx2y2   :     0.024457
      dxy     :     0.019545
 45 H s       :     0.621077  s :     0.621077
      pz      :     0.153273  p :     0.391934
      px      :     0.126214
      py      :     0.112447
      dz2     :     0.027128  d :     0.098533
      dxz     :     0.030040
      dyz     :     0.029597
      dx2y2   :     0.006542
      dxy     :     0.005226
 46 O s       :     3.194746  s :     3.194746
      pz      :     1.631329  p :     4.491374
      px      :     1.431515
      py      :     1.428530
      dz2     :     0.009982  d :     0.071791
      dxz     :     0.007671
      dyz     :     0.007830
      dx2y2   :     0.041402
      dxy     :     0.004906
      f0      :     0.001903  f :     0.018147
      f+1     :     0.001947
      f-1     :     0.000914
      f+2     :     0.002840
      f-2     :     0.000133
      f+3     :     0.005473
      f-3     :     0.004938
 47 H s       :     0.619368  s :     0.619368
      pz      :     0.118061  p :     0.375648
      px      :     0.088294
      py      :     0.169293
      dz2     :     0.013594  d :     0.098920
      dxz     :     0.003663
      dyz     :     0.030501
      dx2y2   :     0.025554
      dxy     :     0.025608
 48 H s       :     0.619265  s :     0.619265
      pz      :     0.127780  p :     0.494295
      px      :     0.262234
      py      :     0.104281
      dz2     :     0.011151  d :     0.109167
      dxz     :     0.036705
      dyz     :     0.001668
      dx2y2   :     0.026694
      dxy     :     0.032950
 49 O s       :     3.171817  s :     3.171817
      pz      :     1.444837  p :     4.393424
      px      :     1.600333
      py      :     1.348254
      dz2     :     0.025712  d :     0.110000
      dxz     :     0.021426
      dyz     :     0.030336
      dx2y2   :     0.022741
      dxy     :     0.009785
      f0      :     0.000666  f :     0.024041
      f+1     :     0.004167
      f-1     :     0.008149
      f+2     :     0.002895
      f-2     :     0.003063
      f+3     :     0.000790
      f-3     :     0.004310
 50 H s       :     0.608243  s :     0.608243
      pz      :     0.081936  p :     0.346651
      px      :     0.096343
      py      :     0.168372
      dz2     :     0.009030  d :     0.093801
      dxz     :     0.000289
      dyz     :     0.027503
      dx2y2   :     0.025532
      dxy     :     0.031447
 51 H s       :     0.604446  s :     0.604446
      pz      :     0.148118  p :     0.347538
      px      :     0.125754
      py      :     0.073665
      dz2     :     0.030139  d :     0.092588
      dxz     :     0.025267
      dyz     :     0.016347
      dx2y2   :     0.011966
      dxy     :     0.008869
 52 O s       :     3.198915  s :     3.198915
      pz      :     1.551374  p :     4.467261
      px      :     1.407757
      py      :     1.508130
      dz2     :     0.006379  d :     0.077680
      dxz     :     0.013616
      dyz     :     0.022273
      dx2y2   :     0.015827
      dxy     :     0.019585
      f0      :     0.001891  f :     0.018067
      f+1     :     0.001541
      f-1     :     0.001052
      f+2     :     0.003011
      f-2     :     0.002983
      f+3     :     0.002925
      f-3     :     0.004663
 53 H s       :     0.621206  s :     0.621206
      pz      :     0.126946  p :     0.388354
      px      :     0.097122
      py      :     0.164286
      dz2     :     0.021508  d :     0.103209
      dxz     :     0.010832
      dyz     :     0.025258
      dx2y2   :     0.025004
      dxy     :     0.020607
 54 H s       :     0.611902  s :     0.611902
      pz      :     0.114482  p :     0.425593
      px      :     0.184971
      py      :     0.126139
      dz2     :     0.013611  d :     0.097370
      dxz     :     0.024622
      dyz     :     0.007988
      dx2y2   :     0.023146
      dxy     :     0.028003
 55 O s       :     3.218610  s :     3.218610
      pz      :     1.650333  p :     4.452502
      px      :     1.458215
      py      :     1.343954
      dz2     :     0.023560  d :     0.081425
      dxz     :     0.007327
      dyz     :     0.003263
      dx2y2   :     0.032890
      dxy     :     0.014385
      f0      :     0.001553  f :     0.018333
      f+1     :     0.002701
      f-1     :     0.002028
      f+2     :     0.000521
      f-2     :     0.000210
      f+3     :     0.003626
      f-3     :     0.007695
 56 H s       :     0.632198  s :     0.632198
      pz      :     0.115948  p :     0.375748
      px      :     0.096026
      py      :     0.163773
      dz2     :     0.009356  d :     0.098737
      dxz     :     0.001096
      dyz     :     0.034643
      dx2y2   :     0.023223
      dxy     :     0.030419
 57 H s       :     0.617007  s :     0.617007
      pz      :     0.103756  p :     0.352657
      px      :     0.168400
      py      :     0.080500
      dz2     :     0.008134  d :     0.092979
      dxz     :     0.027552
      dyz     :     0.005252
      dx2y2   :     0.030281
      dxy     :     0.021761
 58 O s       :     3.191585  s :     3.191585
      pz      :     1.361155  p :     4.490875
      px      :     1.475802
      py      :     1.653917
      dz2     :     0.032571  d :     0.074245
      dxz     :     0.017887
      dyz     :     0.002300
      dx2y2   :     0.013712
      dxy     :     0.007775
      f0      :     0.007341  f :     0.016878
      f+1     :     0.002583
      f-1     :     0.000834
      f+2     :     0.001658
      f-2     :     0.000770
      f+3     :     0.002116
      f-3     :     0.001577
 59 H s       :     0.625871  s :     0.625871
      pz      :     0.171339  p :     0.381493
      px      :     0.092749
      py      :     0.117405
      dz2     :     0.033088  d :     0.100357
      dxz     :     0.030890
      dyz     :     0.036330
      dx2y2   :     0.000038
      dxy     :     0.000011
 60 H s       :     0.588515  s :     0.588515
      pz      :     0.114877  p :     0.485203
      px      :     0.238437
      py      :     0.131888
      dz2     :     0.015601  d :     0.103150
      dxz     :     0.024271
      dyz     :     0.005835
      dx2y2   :     0.025714
      dxy     :     0.031730
 61 O s       :     3.204331  s :     3.204331
      pz      :     1.426832  p :     4.453003
      px      :     1.516822
      py      :     1.509348
      dz2     :     0.012651  d :     0.075422
      dxz     :     0.016537
      dyz     :     0.018789
      dx2y2   :     0.002370
      dxy     :     0.025075
      f0      :     0.002317  f :     0.017396
      f+1     :     0.001949
      f-1     :     0.003106
      f+2     :     0.001370
      f-2     :     0.004525
      f+3     :     0.002960
      f-3     :     0.001170
 62 H s       :     0.620641  s :     0.620641
      pz      :     0.095289  p :     0.366222
      px      :     0.120286
      py      :     0.150646
      dz2     :     0.016304  d :     0.096149
      dxz     :     0.011446
      dyz     :     0.019281
      dx2y2   :     0.026002
      dxy     :     0.023116
 63 H s       :     0.617948  s :     0.617948
      pz      :     0.146891  p :     0.369243
      px      :     0.109971
      py      :     0.112381
      dz2     :     0.030676  d :     0.098365
      dxz     :     0.022734
      dyz     :     0.025255
      dx2y2   :     0.008951
      dxy     :     0.010748
 64 O s       :     3.172274  s :     3.172274
      pz      :     1.630088  p :     4.482930
      px      :     1.438506
      py      :     1.414336
      dz2     :     0.009379  d :     0.069318
      dxz     :     0.011460
      dyz     :     0.005500
      dx2y2   :     0.035045
      dxy     :     0.007935
      f0      :     0.001816  f :     0.015375
      f+1     :     0.001735
      f-1     :     0.001513
      f+2     :     0.002042
      f-2     :     0.000277
      f+3     :     0.003661
      f-3     :     0.004332
 65 H s       :     0.625832  s :     0.625832
      pz      :     0.117283  p :     0.384008
      px      :     0.088235
      py      :     0.178490
      dz2     :     0.011118  d :     0.102185
      dxz     :     0.002390
      dyz     :     0.034226
      dx2y2   :     0.027569
      dxy     :     0.026883
 66 H s       :     0.635719  s :     0.635719
      pz      :     0.128661  p :     0.405912
      px      :     0.185826
      py      :     0.091424
      dz2     :     0.014927  d :     0.107603
      dxz     :     0.033756
      dyz     :     0.004168
      dx2y2   :     0.028450
      dxy     :     0.026302
 67 O s       :     3.175503  s :     3.175503
      pz      :     1.553234  p :     4.422179
      px      :     1.433548
      py      :     1.435397
      dz2     :     0.007452  d :     0.076427
      dxz     :     0.005977
      dyz     :     0.020479
      dx2y2   :     0.026337
      dxy     :     0.016182
      f0      :     0.000917  f :     0.018282
      f+1     :     0.002568
      f-1     :     0.001517
      f+2     :     0.004207
      f-2     :     0.001147
      f+3     :     0.003739
      f-3     :     0.004187
 68 H s       :     0.629167  s :     0.629167
      pz      :     0.142948  p :     0.403428
      px      :     0.101804
      py      :     0.158675
      dz2     :     0.026518  d :     0.108133
      dxz     :     0.011110
      dyz     :     0.026954
      dx2y2   :     0.019728
      dxy     :     0.023823
 69 H s       :     0.623457  s :     0.623457
      pz      :     0.108358  p :     0.412039
      px      :     0.201325
      py      :     0.102356
      dz2     :     0.008806  d :     0.102942
      dxz     :     0.031913
      dyz     :     0.003605
      dx2y2   :     0.030824
      dxy     :     0.027794
 70 O s       :     3.197401  s :     3.197401
      pz      :     1.326551  p :     4.524165
      px      :     1.669225
      py      :     1.528389
      dz2     :     0.032147  d :     0.075554
      dxz     :     0.003331
      dyz     :     0.028803
      dx2y2   :     0.007185
      dxy     :     0.004089
      f0      :     0.005100  f :     0.015805
      f+1     :     0.000842
      f-1     :     0.003610
      f+2     :     0.003256
      f-2     :     0.001092
      f+3     :     0.001032
      f-3     :     0.000875
 71 H s       :     0.634038  s :     0.634038
      pz      :     0.117928  p :     0.429891
      px      :     0.125829
      py      :     0.186134
      dz2     :     0.021495  d :     0.102126
      dxz     :     0.011915
      dyz     :     0.022448
      dx2y2   :     0.021688
      dxy     :     0.024579
 72 H s       :     0.610682  s :     0.610682
      pz      :     0.230689  p :     0.446361
      px      :     0.110667
      py      :     0.105004
      dz2     :     0.029575  d :     0.094551
      dxz     :     0.031744
      dyz     :     0.030318
      dx2y2   :     0.001144
      dxy     :     0.001770
 73 O s       :     3.216388  s :     3.216388
      pz      :     1.474287  p :     4.539181
      px      :     1.550638
      py      :     1.514256
      dz2     :     0.026854  d :     0.069120
      dxz     :     0.017914
      dyz     :     0.002862
      dx2y2   :     0.004310
      dxy     :     0.017179
      f0      :     0.003327  f :     0.015662
      f+1     :     0.004084
      f-1     :     0.002864
      f+2     :     0.001119
      f-2     :     0.000244
      f+3     :     0.003188
      f-3     :     0.000837
 74 H s       :     0.614645  s :     0.614645
      pz      :     0.237419  p :     0.460783
      px      :     0.126821
      py      :     0.096544
      dz2     :     0.034438  d :     0.097741
      dxz     :     0.028547
      dyz     :     0.025190
      dx2y2   :     0.004716
      dxy     :     0.004851
 75 H s       :     0.620808  s :     0.620808
      pz      :     0.084216  p :     0.363505
      px      :     0.124670
      py      :     0.154619
      dz2     :     0.008861  d :     0.093556
      dxz     :     0.010258
      dyz     :     0.017101
      dx2y2   :     0.032615
      dxy     :     0.024721
 76 O s       :     3.179237  s :     3.179237
      pz      :     1.490510  p :     4.439663
      px      :     1.347894
      py      :     1.601259
      dz2     :     0.014129  d :     0.070401
      dxz     :     0.013839
      dyz     :     0.012658
      dx2y2   :     0.021210
      dxy     :     0.008564
      f0      :     0.000636  f :     0.017352
      f+1     :     0.004060
      f-1     :     0.003654
      f+2     :     0.001482
      f-2     :     0.002623
      f+3     :     0.002172
      f-3     :     0.002726
 77 H s       :     0.632689  s :     0.632689
      pz      :     0.167966  p :     0.412226
      px      :     0.096834
      py      :     0.147426
      dz2     :     0.037084  d :     0.110646
      dxz     :     0.020796
      dyz     :     0.028061
      dx2y2   :     0.013753
      dxy     :     0.010952
 78 H s       :     0.611446  s :     0.611446
      pz      :     0.090973  p :     0.363770
      px      :     0.160095
      py      :     0.112702
      dz2     :     0.008950  d :     0.095685
      dxz     :     0.028074
      dyz     :     0.001897
      dx2y2   :     0.025133
      dxy     :     0.031631
 79 O s       :     3.225757  s :     3.225757
      pz      :     1.599021  p :     4.539841
      px      :     1.505451
      py      :     1.435369
      dz2     :     0.005721  d :     0.064361
      dxz     :     0.009144
      dyz     :     0.020695
      dx2y2   :     0.012218
      dxy     :     0.016583
      f0      :     0.002071  f :     0.015801
      f+1     :     0.000620
      f-1     :     0.001236
      f+2     :     0.004525
      f-2     :     0.003804
      f+3     :     0.000555
      f-3     :     0.002989
 80 H s       :     0.613417  s :     0.613417
      pz      :     0.114757  p :     0.356057
      px      :     0.146092
      py      :     0.095208
      dz2     :     0.012672  d :     0.091756
      dxz     :     0.021906
      dyz     :     0.011605
      dx2y2   :     0.026517
      dxy     :     0.019056
 81 H s       :     0.620480  s :     0.620480
      pz      :     0.141257  p :     0.405074
      px      :     0.099590
      py      :     0.164227
      dz2     :     0.019297  d :     0.094864
      dxz     :     0.010431
      dyz     :     0.026037
      dx2y2   :     0.020273
      dxy     :     0.018827
 82 O s       :     3.252685  s :     3.252685
      pz      :     1.686007  p :     4.569576
      px      :     1.503334
      py      :     1.380235
      dz2     :     0.007308  d :     0.063670
      dxz     :     0.001665
      dyz     :     0.011093
      dx2y2   :     0.026558
      dxy     :     0.017047
      f0      :     0.001475  f :     0.015925
      f+1     :     0.001375
      f-1     :     0.000664
      f+2     :     0.003177
      f-2     :     0.001598
      f+3     :     0.001524
      f-3     :     0.006113
 83 H s       :     0.617446  s :     0.617446
      pz      :     0.102682  p :     0.341033
      px      :     0.156284
      py      :     0.082067
      dz2     :     0.009113  d :     0.087449
      dxz     :     0.022803
      dyz     :     0.007340
      dx2y2   :     0.027638
      dxy     :     0.020556
 84 H s       :     0.613237  s :     0.613237
      pz      :     0.125927  p :     0.410005
      px      :     0.087142
      py      :     0.196936
      dz2     :     0.013396  d :     0.089852
      dxz     :     0.002979
      dyz     :     0.028846
      dx2y2   :     0.020585
      dxy     :     0.024045
 85 O s       :     3.214303  s :     3.214303
      pz      :     1.595491  p :     4.475112
      px      :     1.560709
      py      :     1.318912
      dz2     :     0.024705  d :     0.086366
      dxz     :     0.010461
      dyz     :     0.009070
      dx2y2   :     0.024702
      dxy     :     0.017429
      f0      :     0.002878  f :     0.018149
      f+1     :     0.000753
      f-1     :     0.002427
      f+2     :     0.001980
      f-2     :     0.002857
      f+3     :     0.002188
      f-3     :     0.005066
 86 H s       :     0.619634  s :     0.619634
      pz      :     0.134462  p :     0.418657
      px      :     0.179233
      py      :     0.104962
      dz2     :     0.017174  d :     0.098411
      dxz     :     0.023142
      dyz     :     0.012106
      dx2y2   :     0.026662
      dxy     :     0.019327
 87 H s       :     0.605101  s :     0.605101
      pz      :     0.092143  p :     0.330866
      px      :     0.087849
      py      :     0.150874
      dz2     :     0.008244  d :     0.086096
      dxz     :     0.000685
      dyz     :     0.028143
      dx2y2   :     0.022054
      dxy     :     0.026970
 88 O s       :     3.191082  s :     3.191082
      pz      :     1.658331  p :     4.400155
      px      :     1.419310
      py      :     1.322514
      dz2     :     0.013126  d :     0.101025
      dxz     :     0.015906
      dyz     :     0.006248
      dx2y2   :     0.036115
      dxy     :     0.029629
      f0      :     0.002255  f :     0.022041
      f+1     :     0.001584
      f-1     :     0.001888
      f+2     :     0.001876
      f-2     :     0.000791
      f+3     :     0.006853
      f-3     :     0.006792
 89 H s       :     0.614255  s :     0.614255
      pz      :     0.112859  p :     0.374026
      px      :     0.107696
      py      :     0.153471
      dz2     :     0.008342  d :     0.101270
      dxz     :     0.003483
      dyz     :     0.033045
      dx2y2   :     0.023061
      dxy     :     0.033338
 90 H s       :     0.603879  s :     0.603879
      pz      :     0.107886  p :     0.357934
      px      :     0.163760
      py      :     0.086288
      dz2     :     0.008984  d :     0.096844
      dxz     :     0.026897
      dyz     :     0.007154
      dx2y2   :     0.031689
      dxy     :     0.022120
 91 O s       :     3.157157  s :     3.157157
      pz      :     1.463845  p :     4.441045
      px      :     1.477388
      py      :     1.499811
      dz2     :     0.027174  d :     0.079188
      dxz     :     0.007225
      dyz     :     0.011502
      dx2y2   :     0.007086
      dxy     :     0.026200
      f0      :     0.002916  f :     0.015374
      f+1     :     0.002948
      f-1     :     0.003538
      f+2     :     0.000620
      f-2     :     0.000283
      f+3     :     0.001740
      f-3     :     0.003328
 92 H s       :     0.620694  s :     0.620694
      pz      :     0.096367  p :     0.451352
      px      :     0.205046
      py      :     0.149939
      dz2     :     0.008514  d :     0.106619
      dxz     :     0.019350
      dyz     :     0.013402
      dx2y2   :     0.039705
      dxy     :     0.025648
 93 H s       :     0.632429  s :     0.632429
      pz      :     0.182476  p :     0.402307
      px      :     0.104233
      py      :     0.115598
      dz2     :     0.036858  d :     0.107977
      dxz     :     0.028112
      dyz     :     0.029638
      dx2y2   :     0.007012
      dxy     :     0.006357
 94 O s       :     3.192565  s :     3.192565
      pz      :     1.551510  p :     4.470088
      px      :     1.391260
      py      :     1.527318
      dz2     :     0.010064  d :     0.081880
      dxz     :     0.013969
      dyz     :     0.021139
      dx2y2   :     0.010032
      dxy     :     0.026676
      f0      :     0.002130  f :     0.017953
      f+1     :     0.001684
      f-1     :     0.001146
      f+2     :     0.001065
      f-2     :     0.004735
      f+3     :     0.002737
      f-3     :     0.004456
 95 H s       :     0.634368  s :     0.634368
      pz      :     0.144865  p :     0.428200
      px      :     0.116087
      py      :     0.167248
      dz2     :     0.025546  d :     0.107607
      dxz     :     0.014480
      dyz     :     0.023452
      dx2y2   :     0.023640
      dxy     :     0.020490
 96 H s       :     0.596041  s :     0.596041
      pz      :     0.094995  p :     0.342970
      px      :     0.134068
      py      :     0.113908
      dz2     :     0.012005  d :     0.089785
      dxz     :     0.020415
      dyz     :     0.009068
      dx2y2   :     0.022453
      dxy     :     0.025842
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
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144 Q 
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148 Q 
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155 Q 
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158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
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165 Q 
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167 Q 
168 Q 
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172 Q 
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176 Q 
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178 Q 
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181 Q 
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327 Q 
328 Q 
329 Q 
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332 Q 
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341 Q 
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355 Q 
356 Q 
357 Q 
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359 Q 
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368 Q 
369 Q 
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375 Q 
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460 Q 
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478 Q 
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531 Q 
532 Q 
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539 Q 
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541 Q 
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543 Q 
544 Q 
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546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
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554 Q 
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560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
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567 Q 
568 Q 
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570 Q 
571 Q 
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573 Q 
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575 Q 
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577 Q 
578 Q 
579 Q 
580 Q 
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609 Q 
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618 Q 
619 Q 
620 Q 
621 Q 
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      6.1221     6.0000    -0.1221     3.5602     3.5602    -0.0000
  1 H      0.7845     1.0000     0.2155     0.9521     0.9521     0.0000
  2 H      0.7812     1.0000     0.2188     0.9381     0.9381     0.0000
  3 C      6.2698     6.0000    -0.2698     3.8150     3.8150    -0.0000
  4 H      0.8598     1.0000     0.1402     0.9907     0.9907     0.0000
  5 H      0.8484     1.0000     0.1516     0.9840     0.9840     0.0000
  6 C      6.3477     6.0000    -0.3477     3.8025     3.8025     0.0000
  7 H      0.8087     1.0000     0.1913     0.9569     0.9569     0.0000
  8 H      0.8478     1.0000     0.1522     1.0157     1.0157    -0.0000
  9 C      6.0841     6.0000    -0.0841     3.5350     3.5350     0.0000
 10 H      0.7767     1.0000     0.2233     0.8944     0.8944     0.0000
 11 H      0.8385     1.0000     0.1615     0.9623     0.9623    -0.0000
 12 O      8.5725     8.0000    -0.5725     1.8879     1.8879    -0.0000
 13 H      0.7367     1.0000     0.2633     0.9281     0.9281     0.0000
 14 O      8.6995     8.0000    -0.6995     1.7545     1.7545    -0.0000
 15 H      0.6771     1.0000     0.3229     0.9055     0.9055    -0.0000
 16 O      8.5657     8.0000    -0.5657     1.9808     1.9808    -0.0000
 17 H      0.7664     1.0000     0.2336     0.9922     0.9922    -0.0000
 18 H      0.6239     1.0000     0.3761     0.8657     0.8657     0.0000
 19 O      8.6549     8.0000    -0.6549     2.0046     2.0046     0.0000
 20 H      0.6792     1.0000     0.3208     0.9437     0.9437     0.0000
 21 H      0.6752     1.0000     0.3248     0.9416     0.9416     0.0000
 22 O      8.5121     8.0000    -0.5121     2.1420     2.1420    -0.0000
 23 H      0.7846     1.0000     0.2154     0.9930     0.9930    -0.0000
 24 H      0.7138     1.0000     0.2862     0.9202     0.9202     0.0000
 25 O      8.6378     8.0000    -0.6378     2.0733     2.0733     0.0000
 26 H      0.6465     1.0000     0.3535     0.8810     0.8810     0.0000
 27 H      0.7382     1.0000     0.2618     0.9724     0.9724     0.0000
 28 O      8.5503     8.0000    -0.5503     1.9505     1.9505    -0.0000
 29 H      0.6871     1.0000     0.3129     0.9351     0.9351     0.0000
 30 H      0.8053     1.0000     0.1947     1.0243     1.0243     0.0000
 31 O      8.4946     8.0000    -0.4946     1.9757     1.9757     0.0000
 32 H      0.6930     1.0000     0.3070     0.9333     0.9333     0.0000
 33 H      0.7711     1.0000     0.2289     0.9819     0.9819     0.0000
 34 O      8.6377     8.0000    -0.6377     1.8288     1.8288    -0.0000
 35 H      0.7046     1.0000     0.2954     0.9375     0.9375    -0.0000
 36 H      0.6732     1.0000     0.3268     0.9624     0.9624    -0.0000
 37 O      8.6955     8.0000    -0.6955     1.8472     1.8472     0.0000
 38 H      0.7125     1.0000     0.2875     0.9417     0.9417     0.0000
 39 H      0.6455     1.0000     0.3545     0.9278     0.9278     0.0000
 40 O      8.6160     8.0000    -0.6160     1.9122     1.9122     0.0000
 41 H      0.7136     1.0000     0.2864     0.9576     0.9576    -0.0000
 42 H      0.6771     1.0000     0.3229     0.9668     0.9668     0.0000
 43 O      8.4563     8.0000    -0.4563     1.9294     1.9294    -0.0000
 44 H      0.7932     1.0000     0.2068     1.0436     1.0436    -0.0000
 45 H      0.7395     1.0000     0.2605     0.9711     0.9711    -0.0000
 46 O      8.6059     8.0000    -0.6059     1.8553     1.8553     0.0000
 47 H      0.6931     1.0000     0.3069     0.9499     0.9499     0.0000
 48 H      0.7297     1.0000     0.2703     1.0129     1.0129    -0.0000
 49 O      8.5205     8.0000    -0.5205     2.0288     2.0288    -0.0000
 50 H      0.7220     1.0000     0.2780     0.9554     0.9554    -0.0000
 51 H      0.6745     1.0000     0.3255     0.9199     0.9199     0.0000
 52 O      8.5781     8.0000    -0.5781     1.9257     1.9257    -0.0000
 53 H      0.7098     1.0000     0.2902     0.9594     0.9594    -0.0000
 54 H      0.7126     1.0000     0.2874     0.9727     0.9727    -0.0000
 55 O      8.5033     8.0000    -0.5033     1.9453     1.9453    -0.0000
 56 H      0.7441     1.0000     0.2559     0.9682     0.9682     0.0000
 57 H      0.7179     1.0000     0.2821     0.9497     0.9497    -0.0000
 58 O      8.6258     8.0000    -0.6258     1.8390     1.8390     0.0000
 59 H      0.7001     1.0000     0.2999     0.9461     0.9461     0.0000
 60 H      0.6700     1.0000     0.3300     0.8902     0.8902     0.0000
 61 O      8.5719     8.0000    -0.5719     1.9132     1.9132     0.0000
 62 H      0.7052     1.0000     0.2948     0.9378     0.9378     0.0000
 63 H      0.6937     1.0000     0.3063     0.9390     0.9390     0.0000
 64 O      8.5965     8.0000    -0.5965     1.8854     1.8854     0.0000
 65 H      0.6814     1.0000     0.3186     0.9514     0.9514    -0.0000
 66 H      0.7367     1.0000     0.2633     0.9932     0.9932    -0.0000
 67 O      8.4848     8.0000    -0.4848     1.9509     1.9509     0.0000
 68 H      0.7511     1.0000     0.2489     0.9736     0.9736     0.0000
 69 H      0.7521     1.0000     0.2479     0.9769     0.9769     0.0000
 70 O      8.6172     8.0000    -0.6172     1.8344     1.8344     0.0000
 71 H      0.7288     1.0000     0.2712     0.9568     0.9568    -0.0000
 72 H      0.6890     1.0000     0.3110     0.9723     0.9723     0.0000
 73 O      8.6681     8.0000    -0.6681     1.7796     1.7796    -0.0000
 74 H      0.6826     1.0000     0.3174     0.9409     0.9409    -0.0000
 75 H      0.6746     1.0000     0.3254     0.9515     0.9515    -0.0000
 76 O      8.5701     8.0000    -0.5701     1.9390     1.9390    -0.0000
 77 H      0.7426     1.0000     0.2574     0.9722     0.9722    -0.0000
 78 H      0.6829     1.0000     0.3171     0.9094     0.9094    -0.0000
 79 O      8.6214     8.0000    -0.6214     1.8787     1.8787     0.0000
 80 H      0.6706     1.0000     0.3294     0.9287     0.9287    -0.0000
 81 H      0.7062     1.0000     0.2938     0.9866     0.9866     0.0000
 82 O      8.6535     8.0000    -0.6535     1.8065     1.8065    -0.0000
 83 H      0.6972     1.0000     0.3028     0.9490     0.9490     0.0000
 84 H      0.6738     1.0000     0.3262     0.9421     0.9421     0.0000
 85 O      8.6017     8.0000    -0.6017     1.9540     1.9540     0.0000
 86 H      0.7060     1.0000     0.2940     0.9645     0.9645     0.0000
 87 H      0.6680     1.0000     0.3320     0.9310     0.9310     0.0000
 88 O      8.4956     8.0000    -0.4956     1.9237     1.9237    -0.0000
 89 H      0.7377     1.0000     0.2623     0.9563     0.9563    -0.0000
 90 H      0.7172     1.0000     0.2828     0.9333     0.9333    -0.0000
 91 O      8.5584     8.0000    -0.5584     1.9420     1.9420     0.0000
 92 H      0.7343     1.0000     0.2657     0.9857     0.9857    -0.0000
 93 H      0.7067     1.0000     0.2933     0.9498     0.9498     0.0000
 94 O      8.5497     8.0000    -0.5497     1.9545     1.9545    -0.0000
 95 H      0.7839     1.0000     0.2161     0.9915     0.9915    -0.0000
 96 H      0.6615     1.0000     0.3385     0.9079     0.9079     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     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
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398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0044 B(  0-C ,  2-H ) :   0.9513 B(  0-C ,  3-C ) :   0.7845 
B(  0-C , 14-O ) :   0.5946 B(  3-C ,  4-H ) :   1.0131 B(  3-C ,  5-H ) :   0.9918 
B(  3-C ,  6-C ) :   0.8821 B(  3-C , 14-O ) :   0.1321 B(  6-C ,  7-H ) :   0.9917 
B(  6-C ,  8-H ) :   1.0380 B(  6-C ,  9-C ) :   0.7964 B(  9-C , 10-H ) :   0.9548 
B(  9-C , 11-H ) :   0.9967 B(  9-C , 12-O ) :   0.7417 B( 12-O , 13-H ) :   0.9552 
B( 14-O , 15-H ) :   0.8867 B( 14-O , 22-O ) :   0.1148 B( 16-O , 17-H ) :   0.9531 
B( 16-O , 18-H ) :   0.8182 B( 19-O , 20-H ) :   0.8771 B( 19-O , 21-H ) :   0.8985 
B( 22-O , 23-H ) :   0.9602 B( 22-O , 24-H ) :   0.9480 B( 25-O , 26-H ) :   0.8896 
B( 25-O , 27-H ) :   0.9330 B( 28-O , 29-H ) :   0.8729 B( 28-O , 30-H ) :   0.9457 
B( 31-O , 32-H ) :   0.9306 B( 31-O , 33-H ) :   0.9597 B( 34-O , 35-H ) :   0.9222 
B( 34-O , 36-H ) :   0.8795 B( 37-O , 38-H ) :   0.9008 B( 37-O , 39-H ) :   0.8250 
B( 40-O , 41-H ) :   0.9544 B( 40-O , 42-H ) :   0.8971 B( 43-O , 44-H ) :   0.9886 
B( 43-O , 45-H ) :   0.9279 B( 46-O , 47-H ) :   0.9346 B( 46-O , 48-H ) :   0.9248 
B( 49-O , 50-H ) :   0.9504 B( 49-O , 51-H ) :   0.9089 B( 52-O , 53-H ) :   0.9567 
B( 52-O , 54-H ) :   0.9090 B( 55-O , 56-H ) :   0.9551 B( 55-O , 57-H ) :   0.9409 
B( 58-O , 59-H ) :   0.9339 B( 58-O , 60-H ) :   0.8341 B( 61-O , 62-H ) :   0.9276 
B( 61-O , 63-H ) :   0.9280 B( 64-O , 65-H ) :   0.9435 B( 64-O , 66-H ) :   0.9434 
B( 67-O , 68-H ) :   0.9585 B( 67-O , 69-H ) :   0.9293 B( 70-O , 71-H ) :   0.9116 
B( 70-O , 72-H ) :   0.9116 B( 73-O , 74-H ) :   0.8456 B( 73-O , 75-H ) :   0.9386 
B( 76-O , 77-H ) :   0.9689 B( 76-O , 78-H ) :   0.9149 B( 79-O , 80-H ) :   0.9172 
B( 79-O , 81-H ) :   0.9361 B( 82-O , 83-H ) :   0.9342 B( 82-O , 84-H ) :   0.8605 
B( 85-O , 86-H ) :   0.9236 B( 85-O , 87-H ) :   0.9248 B( 88-O , 89-H ) :   0.9437 
B( 88-O , 90-H ) :   0.9201 B( 91-O , 92-H ) :   0.9325 B( 91-O , 93-H ) :   0.9436 
B( 94-O , 95-H ) :   0.9730 B( 94-O , 96-H ) :   0.9019 

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

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

Total SCF time: 0 days 0 hours 9 min 19 sec 

Total time                  ....     559.638 sec
Sum of individual times     ....     544.053 sec  ( 97.2%)

Fock matrix formation       ....     484.625 sec  ( 86.6%)
  Split-RI-J                ....      39.735 sec  (  8.2% of F)
  Chain of spheres X        ....     408.370 sec  ( 84.3% of F)
  XC integration            ....      28.820 sec  (  5.9% of F)
    Basis function eval.    ....       5.385 sec  ( 18.7% of XC)
    Density eval.           ....      11.395 sec  ( 39.5% of XC)
    XC-Functional eval.     ....       0.293 sec  (  1.0% of XC)
    XC-Potential eval.      ....       6.941 sec  ( 24.1% of XC)
Diagonalization             ....       9.238 sec  (  1.7%)
Density matrix formation    ....       1.754 sec  (  0.3%)
Population analysis         ....       2.822 sec  (  0.5%)
Initial guess               ....       4.699 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.930 sec  (  1.8%)
SOSCF solution              ....      11.145 sec  (  2.0%)
Grid generation             ....      19.842 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 932.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2543.640199670056
-------------------------   --------------------



           ************************************************************
           *        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             ... 2414
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 ( 23.0 sec)
RI-J gradient            (SHARK) ... done (  8.8 sec)
COSX-gradient                    ... done ( 98.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1584 FIXED CARTESIAN COORDINATES
   1   C   :   -0.006190529   -0.025361934   -0.016547048
   2   H   :   -0.017573582    0.000568631   -0.004835997
   3   H   :    0.008651567    0.000043526   -0.004019391
   4   C   :   -0.005934816    0.028561435    0.005236931
   5   H   :   -0.021026489   -0.025503967    0.002609832
   6   H   :   -0.012559514    0.005458580   -0.006627974
   7   C   :    0.021253366   -0.002387720   -0.000207115
   8   H   :    0.004010392    0.001049060    0.000181779
   9   H   :   -0.017055910    0.013708186    0.016866641
  10   C   :   -0.005153726   -0.016869975   -0.029886626
  11   H   :    0.003945115    0.011762346    0.018906434
  12   H   :    0.007235961    0.007766933    0.008916993
  13   O   :   -0.022645023   -0.005182875   -0.006173160
  14   H   :    0.014771541   -0.006226409    0.014583788
  15   O   :    0.035092862   -0.006058223    0.013641532
  16   H   :    0.000346050    0.020434978   -0.007990202
  17   O   :    0.005221199    0.006458957   -0.016120903
  18   H   :   -0.007299411    0.000222776    0.011737961
  19   H   :   -0.000897833    0.004481051   -0.001336765
  20   O   :    0.002053959   -0.007693500   -0.002937587
  21   H   :   -0.015623834    0.018036216    0.008603557
  22   H   :    0.017922716   -0.008532918   -0.000353788
  23   O   :   -0.004091196    0.007236199   -0.005622099
  24   H   :   -0.007205571   -0.025127827   -0.019432562
  25   H   :    0.014887936    0.014745188    0.021892750
  26   O   :    0.011137951    0.001758821   -0.005500658
  27   H   :   -0.015777564   -0.012210860    0.011961827
  28   H   :    0.004642793    0.013398328   -0.011109653
  29   O   :    0.001297004   -0.001100959    0.004455170
  30   H   :   -0.001731657    0.001437318   -0.001294458
  31   H   :    0.003514999    0.005133391   -0.001608214
  32   O   :    0.007048908    0.008428625    0.000606182
  33   H   :   -0.015182965    0.002000300   -0.010207655
  34   H   :    0.010591291   -0.003625406    0.001945654
  35   O   :    0.022036098    0.008522927    0.026518614
  36   H   :   -0.021433568   -0.028559460   -0.029327517
  37   H   :   -0.007775705    0.004971109    0.000492094
  38   O   :    0.011767242    0.016378745   -0.006744790
  39   H   :   -0.011785620   -0.027210236    0.003145921
  40   H   :    0.007596832    0.014284468   -0.008983625
  41   O   :    0.028829307   -0.023748676    0.026129925
  42   H   :   -0.027552583    0.023955218   -0.015417433
  43   H   :   -0.001055681   -0.002264713   -0.019969390
  44   O   :   -0.018003282   -0.031064178    0.032046867
  45   H   :    0.016503783    0.023902458   -0.033595816
  46   H   :   -0.002029068   -0.005157602   -0.001983304
  47   O   :    0.038989741    0.009946666   -0.008868214
  48   H   :    0.017295040    0.008373969   -0.002818882
  49   H   :   -0.040930190   -0.013945815    0.013702270
  50   O   :    0.003746691   -0.009723997    0.019937710
  51   H   :    0.003132643    0.009360485    0.006658883
  52   H   :   -0.003077564   -0.016395554   -0.011857853
  53   O   :   -0.000520368   -0.008753856   -0.006488202
  54   H   :   -0.010322969    0.018397882    0.013641903
  55   H   :    0.004477282   -0.004995163   -0.006438592
  56   O   :    0.015342335   -0.001498571   -0.008843649
  57   H   :    0.002527576   -0.001190344   -0.002666797
  58   H   :   -0.015976960   -0.002378529    0.000722471
  59   O   :    0.024954933    0.001388889   -0.007617144
  60   H   :   -0.002454752    0.003163135   -0.013447197
  61   H   :   -0.006729932   -0.003258363    0.012087619
  62   O   :   -0.006494487   -0.000912435   -0.000697106
  63   H   :    0.002774397    0.002474281    0.005096792
  64   H   :    0.003780601    0.007594099    0.002426629
  65   O   :   -0.035959253   -0.019962459    0.009371657
  66   H   :    0.003390840    0.020935933   -0.002185848
  67   H   :    0.024218123    0.004148725   -0.008187490
  68   O   :   -0.019228691   -0.010829326   -0.017796195
  69   H   :    0.000147875    0.028208241    0.029107813
  70   H   :    0.017830057   -0.013397717   -0.002771843
  71   O   :   -0.006590199   -0.020850362   -0.000077748
  72   H   :    0.003869324    0.011787699   -0.006656257
  73   H   :    0.002504713    0.002892383   -0.003685756
  74   O   :    0.004892374    0.010725334   -0.013019136
  75   H   :   -0.001886456    0.000178350    0.005147126
  76   H   :    0.000497667   -0.006345102    0.006355796
  77   O   :   -0.024237393    0.016967414   -0.031570950
  78   H   :    0.018450631   -0.020662138    0.041378544
  79   H   :   -0.001554955   -0.001613374   -0.001627470
  80   O   :   -0.011125203   -0.006658176   -0.003654051
  81   H   :    0.009982723    0.004185902    0.002374192
  82   H   :   -0.005565273   -0.011264522    0.011370019
  83   O   :    0.025380255   -0.002219430    0.002629800
  84   H   :   -0.031907299   -0.009768838   -0.005337231
  85   H   :   -0.000579666    0.017037528    0.001249699
  86   O   :   -0.009119321    0.032689406    0.001887602
  87   H   :    0.005522229   -0.002935071    0.002342807
  88   H   :   -0.004281828   -0.031476447    0.003827713
  89   O   :    0.026653302   -0.003231103    0.004005852
  90   H   :   -0.012160859    0.017941603   -0.005589939
  91   H   :   -0.008075683   -0.013437160    0.001396700
  92   O   :   -0.021771758   -0.013284544    0.042340838
  93   H   :    0.020873453    0.012204652   -0.007361942
  94   H   :   -0.008320089   -0.009289681   -0.035269343
  95   O   :   -0.036289620    0.005871138   -0.025874329
  96   H   :    0.018172898   -0.017822122    0.019069211
  97   H   :    0.006587731    0.010644374    0.007539126
  98   Q   :    0.101669733    0.112308168    0.243506177
  99   Q   :    0.127989621   -0.153456767   -0.149817482
 100   Q   :   -0.236519052    0.044238476   -0.080450665
 101   Q   :    0.183348858   -0.102041752    0.197614122
 102   Q   :   -0.251375967    0.099167348    0.066815656
 103   Q   :    0.072740339   -0.014395629   -0.253912654
 104   Q   :    0.201114886    0.119992901   -0.204137381
 105   Q   :    0.031670438   -0.218092658    0.117540531
 106   Q   :   -0.228804544    0.107773306    0.076710676
 107   Q   :   -0.225049524    0.193925867    0.043103966
 108   Q   :    0.208426201    0.017530037   -0.212903709
 109   Q   :    0.012448740   -0.214639849    0.169681747
 110   Q   :    0.154290353   -0.056342598   -0.195307106
 111   Q   :   -0.012598413   -0.074297881    0.235166992
 112   Q   :   -0.135107056    0.142672292   -0.037967887
 113   Q   :   -0.241558145   -0.172181372    0.053040914
 114   Q   :    0.288687128   -0.124143657   -0.002842046
 115   Q   :   -0.043706983    0.295189528   -0.055714561
 116   Q   :    0.156313545    0.095176763    0.192693641
 117   Q   :    0.098366600   -0.165440789   -0.229577814
 118   Q   :   -0.259390394    0.066653510    0.030582854
 119   Q   :   -0.030831398    0.013961204   -0.313928463
 120   Q   :    0.270069170   -0.002331384    0.133061534
 121   Q   :   -0.232562607   -0.012943978    0.173633335
 122   Q   :    0.152375709    0.226025600    0.140891820
 123   Q   :    0.021591912   -0.056765283   -0.240726387
 124   Q   :   -0.172152135   -0.166915383    0.109036599
 125   Q   :   -0.003866902    0.010249293   -0.265309076
 126   Q   :    0.209242594   -0.041145679    0.176910358
 127   Q   :   -0.216983614    0.023808010    0.092006910
 128   Q   :    0.257384776    0.021426751    0.099803115
 129   Q   :   -0.181555856    0.185020924   -0.041776398
 130   Q   :   -0.067377376   -0.214480209   -0.062678960
 131   Q   :    0.154852885   -0.096586005    0.204884783
 132   Q   :   -0.011768888   -0.063726760   -0.230447579
 133   Q   :   -0.137165756    0.152954390    0.027190570
 134   Q   :    0.110019007   -0.108651860   -0.222921022
 135   Q   :    0.131198102    0.043469631    0.254560749
 136   Q   :   -0.249331577    0.066273846   -0.035046507
 137   Q   :   -0.250115781    0.173339428   -0.018260531
 138   Q   :    0.001304983   -0.261025608    0.098066993
 139   Q   :    0.241048930    0.094945322   -0.087056352
 140   Q   :    0.008184363    0.201956774    0.220902227
 141   Q   :    0.120158146    0.054295160   -0.288766603
 142   Q   :   -0.121982809   -0.249239746    0.070391146
 143   Q   :    0.066605147    0.040749053   -0.276511418
 144   Q   :    0.155968057    0.023775175    0.224496739
 145   Q   :   -0.223535661   -0.056487567    0.038601806
 146   Q   :    0.168983668    0.210925640   -0.013027919
 147   Q   :   -0.091597723   -0.146531144   -0.194750263
 148   Q   :   -0.075747304   -0.061746285    0.196851625
 149   Q   :   -0.148266198   -0.119293237   -0.208923514
 150   Q   :    0.256101408   -0.021667231    0.070503487
 151   Q   :   -0.111109152    0.130900071    0.139785876
 152   Q   :   -0.184183028    0.139041539   -0.096181269
 153   Q   :    0.069105221   -0.041395028    0.238031248
 154   Q   :    0.120946637   -0.092798036   -0.150578546
 155   Q   :   -0.050019391    0.255782198    0.101402852
 156   Q   :   -0.177246731   -0.238845785    0.032403909
 157   Q   :    0.239174410   -0.016010901   -0.139182293
 158   Q   :   -0.225182123    0.018153571   -0.164407194
 159   Q   :    0.079535457   -0.187811772    0.116303227
 160   Q   :    0.128870412    0.171491779    0.044228804
 161   Q   :   -0.003695258   -0.252552911   -0.142475169
 162   Q   :    0.174260787    0.054526782    0.223434671
 163   Q   :   -0.171314615    0.199101418   -0.079074242
 164   Q   :   -0.019462986   -0.230202890   -0.091882645
 165   Q   :    0.097448036    0.229900193   -0.114151032
 166   Q   :   -0.080506864    0.005624580    0.196919676
 167   Q   :    0.171014175    0.103417430    0.221505800
 168   Q   :   -0.224970804   -0.144553123    0.017838510
 169   Q   :    0.056164423    0.046896722   -0.238376495
 170   Q   :    0.165549953   -0.162624127    0.124261660
 171   Q   :   -0.177518988   -0.071888153   -0.186224212
 172   Q   :    0.013093261    0.232971232    0.056820221
 173   Q   :   -0.029281373    0.251522773   -0.115868838
 174   Q   :   -0.113236348   -0.236479001   -0.075045468
 175   Q   :    0.147979027   -0.014378019    0.202454126
 176   Q   :    0.169163318   -0.003562377   -0.203849957
 177   Q   :   -0.180104571    0.224830642    0.125940871
 178   Q   :    0.003331998   -0.228925478    0.082655111
 179   Q   :    0.039760039    0.266568492   -0.032319623
 180   Q   :    0.138027060   -0.221643042   -0.122224655
 181   Q   :   -0.178690139   -0.043205078    0.156408451
 182   Q   :   -0.067555401   -0.208999989    0.119007731
 183   Q   :    0.088776160    0.023130494   -0.246503922
 184   Q   :   -0.013475279    0.176143783    0.125133921
 185   Q   :   -0.147395180   -0.257374265    0.056628641
 186   Q   :    0.250136243    0.046540063    0.009275131
 187   Q   :   -0.102130682    0.206049457   -0.064952332
 188   Q   :    0.274490831    0.065272744   -0.142444479
 189   Q   :   -0.205457776   -0.143210365   -0.118972818
 190   Q   :   -0.052191336    0.087263943    0.263627502
 191   Q   :    0.055880493    0.032479189   -0.306791322
 192   Q   :   -0.029265967    0.225646051    0.179767782
 193   Q   :   -0.026859155   -0.260972245    0.127384434
 194   Q   :    0.219932335   -0.071512651    0.091353900
 195   Q   :   -0.098255692   -0.014849373   -0.248546243
 196   Q   :   -0.125822211    0.079436603    0.157957464
 197   Q   :    0.187758662   -0.135124940    0.164806000
 198   Q   :   -0.129507706   -0.102605349   -0.268989957
 199   Q   :   -0.068974676    0.233582558    0.110116821
 200   Q   :   -0.014526007   -0.235383794   -0.060166388
 201   Q   :   -0.057918130    0.107046938    0.277336741
 202   Q   :    0.078738788    0.137264141   -0.209512639
 203   Q   :    0.136832629    0.211493857    0.104552266
 204   Q   :   -0.011166254   -0.266557979    0.108609634
 205   Q   :   -0.124529635    0.058822085   -0.213065547
 206   Q   :    0.299163376    0.150950481   -0.074627235
 207   Q   :   -0.089011292    0.105825028    0.251898201
 208   Q   :   -0.201157705   -0.259169542   -0.173289143
 209   Q   :    0.067673653   -0.264973146   -0.085747096
 210   Q   :    0.195932924    0.192497052    0.091548838
 211   Q   :   -0.263171717    0.077188206   -0.006262325
 212   Q   :   -0.228614131    0.029764808   -0.209915601
 213   Q   :    0.199342766   -0.183777138   -0.027351871
 214   Q   :    0.035568478    0.162536931    0.231164452
 215   Q   :    0.035431575   -0.264050722    0.060924834
 216   Q   :    0.160114823    0.208053507   -0.066008642
 217   Q   :   -0.193531837    0.045129816    0.009325903
 218   Q   :    0.155705608   -0.028753130    0.220029279
 219   Q   :   -0.308945681   -0.015012937    0.038422275
 220   Q   :    0.147449736    0.038024553   -0.275004500
 221   Q   :    0.267996369   -0.037453693    0.009979570
 222   Q   :   -0.170573160   -0.074759939   -0.218022770
 223   Q   :   -0.092326480    0.112119475    0.214395327
 224   Q   :   -0.293816322   -0.139865990    0.052200286
 225   Q   :    0.149845970    0.026919238    0.293155153
 226   Q   :    0.140505532    0.102459185   -0.345715892
 227   Q   :   -0.152206835    0.018050697   -0.248479520
 228   Q   :    0.062016196   -0.259907372    0.113436369
 229   Q   :    0.088999655    0.236027628    0.131769080
 230   Q   :   -0.029303379    0.273026769    0.045293788
 231   Q   :    0.131044163   -0.188019811    0.118984369
 232   Q   :   -0.111700900   -0.090366786   -0.165644155
 233   Q   :    0.130382104   -0.224745946    0.065930502
 234   Q   :    0.106173402    0.201741970   -0.194520811
 235   Q   :   -0.238468890    0.034711456    0.125999176
 236   Q   :   -0.051824040   -0.132827665   -0.222441117
 237   Q   :    0.211974139   -0.040306135    0.146686494
 238   Q   :   -0.159731804    0.167046994    0.075136021
 239   Q   :    0.036626716   -0.085618790    0.282247857
 240   Q   :    0.038341074   -0.134605085   -0.217176606
 241   Q   :   -0.076265488    0.216406230   -0.056592162
 242   Q   :   -0.029837310    0.127850404    0.252466643
 243   Q   :    0.204579660   -0.162722158   -0.069812726
 244   Q   :   -0.181598648    0.028125829   -0.186473893
 245   Q   :    0.244842890   -0.024486852   -0.115508495
 246   Q   :   -0.091364943   -0.087862532    0.258438575
 247   Q   :   -0.151205579    0.110037031   -0.144845104
 248   Q   :    0.246056787   -0.113461381    0.040577323
 249   Q   :   -0.195339977    0.048175239    0.188199931
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 529   Q   :   -0.162541235   -0.167230194    0.076314766
 530   Q   :    0.153604144    0.227735217   -0.092803026
 531   Q   :    0.112479776   -0.282455872   -0.080677412
 532   Q   :   -0.256769694    0.051795066    0.174569565
 533   Q   :   -0.178031718   -0.153794596    0.172341021
 534   Q   :   -0.020517288    0.068515407   -0.265025977
 535   Q   :    0.197693765    0.083166406    0.085008235
 536   Q   :   -0.098989109    0.234102208    0.109771851
 537   Q   :    0.270816712   -0.098878832   -0.020313691
 538   Q   :   -0.157328277   -0.128787021   -0.083560761
 539   Q   :    0.056475195    0.216751713    0.167290283
 540   Q   :    0.115960490   -0.263160125    0.020159917
 541   Q   :   -0.169441181    0.057299387   -0.182466157
 542   Q   :   -0.138441208    0.137791545   -0.225516376
 543   Q   :   -0.105856788   -0.142994497    0.183184011
 544   Q   :    0.236521554    0.012717808    0.035188396
 545   Q   :   -0.183221900   -0.145891959    0.129455883
 546   Q   :    0.061668010    0.259296543    0.010576466
 547   Q   :    0.130701635   -0.112410656   -0.144065674
 548   Q   :    0.262831867   -0.045357057    0.034800019
 549   Q   :   -0.159531771    0.259414704    0.109693172
 550   Q   :   -0.092703538   -0.211022482   -0.145778982
 551   Q   :   -0.112327735   -0.087262321    0.269834047
 552   Q   :   -0.187495506    0.036815242   -0.225884417
 553   Q   :    0.295658065    0.043146569   -0.028824201
 554   Q   :    0.085664082   -0.127370549   -0.235707982
 555   Q   :   -0.052901109   -0.124818712    0.233754108
 556   Q   :   -0.029792385    0.255313411    0.003814953
 557   Q   :    0.085188036   -0.279502879    0.089949151
 558   Q   :    0.228475596    0.173761566   -0.095974281
 559   Q   :   -0.314445846    0.112016223    0.004179504
 560   Q   :    0.240137281    0.114911607   -0.039440849
 561   Q   :   -0.233701632    0.111048603    0.040223335
 562   Q   :   -0.010119003   -0.234931768    0.001663452
 563   Q   :   -0.239976778    0.180361227    0.074564209
 564   Q   :    0.078425614   -0.049312950   -0.275564455
 565   Q   :    0.156358880   -0.127804615    0.210960872
 566   Q   :    0.206115424    0.169051039   -0.083273524
 567   Q   :   -0.043335851   -0.044870125    0.314717147
 568   Q   :   -0.169997249   -0.117979312   -0.221114826
 569   Q   :    0.138411710   -0.185402741    0.125217558
 570   Q   :   -0.202502970    0.166137844    0.110281355
 571   Q   :    0.055821305    0.014599302   -0.228156262
 572   Q   :   -0.153927609   -0.148331882    0.177336888
 573   Q   :   -0.057298425    0.214053419   -0.128665688
 574   Q   :    0.204679533   -0.077059044   -0.065772553
 575   Q   :   -0.176867727   -0.106945505   -0.181799692
 576   Q   :    0.208629371   -0.137960259    0.124982533
 577   Q   :   -0.024489931    0.250559218    0.064722401
 578   Q   :   -0.024365310   -0.013476393    0.277656204
 579   Q   :    0.205422219    0.086263902   -0.140772197
 580   Q   :   -0.191245921   -0.059097150   -0.143743995
 581   Q   :    0.219653334   -0.015813855    0.187704810
 582   Q   :   -0.017475690   -0.177585393   -0.224591716
 583   Q   :   -0.200804568    0.191366711    0.034799805
 584   Q   :    0.067523177   -0.240770654   -0.112712234
 585   Q   :    0.164522133    0.183974027    0.089628205
 586   Q   :   -0.227749311    0.052762910    0.019043465
 587   Q   :    0.065887198   -0.003636884    0.258025609
 588   Q   :    0.207084890    0.037619727   -0.240985759
 589   Q   :   -0.275483801   -0.026178732   -0.027602131
 590   Q   :    0.301902900   -0.085504343    0.035724223
 591   Q   :   -0.070377521    0.276144664    0.064156680
 592   Q   :   -0.220958493   -0.194698839   -0.100567323
 593   Q   :   -0.099088737    0.111285017    0.235128546
 594   Q   :    0.225469793   -0.185328749    0.003049186
 595   Q   :   -0.128455140    0.064692601   -0.247433705
 596   Q   :   -0.065233915   -0.066791053    0.255315453
 597   Q   :    0.239460904    0.080711935   -0.099615989
 598   Q   :   -0.166466788   -0.024321826   -0.156956280
 599   Q   :    0.227071875    0.112737014    0.134024448
 600   Q   :   -0.015212569   -0.254491767   -0.128574180
 601   Q   :   -0.206378400    0.132717503   -0.006574398
 602   Q   :    0.027002556    0.004517479   -0.266989056
 603   Q   :    0.185232195   -0.060416433    0.192344197
 604   Q   :   -0.211231275    0.067552717    0.072470090
 605   Q   :   -0.081587417   -0.136885149   -0.253975986
 606   Q   :   -0.116444218   -0.062592213    0.248453746
 607   Q   :    0.190747794    0.198399141    0.003277482
 608   Q   :   -0.145956090   -0.245843649    0.068753747
 609   Q   :    0.112321153    0.046431929   -0.247794625
 610   Q   :    0.043600691    0.187591624    0.175648844
 611   Q   :   -0.072389109   -0.046434939   -0.243857383
 612   Q   :    0.216706934    0.139222881    0.098208037
 613   Q   :   -0.145261582   -0.082581258    0.149418048
 614   Q   :   -0.012495942   -0.113809955   -0.278601928
 615   Q   :    0.127261761    0.244288587    0.082353820
 616   Q   :   -0.111417846   -0.124155593    0.195318017
 617   Q   :    0.207074452    0.058960330   -0.227795740
 618   Q   :   -0.180664215    0.200232269    0.075111033
 619   Q   :   -0.026741203   -0.272541051    0.161045019
 620   Q   :   -0.267276133   -0.097021999   -0.132283747
 621   Q   :    0.075130745    0.261929137   -0.012006855
 622   Q   :    0.181939217   -0.172779406    0.146392726
 623   Q   :   -0.102749119   -0.184165434    0.238070661
 624   Q   :    0.235631163   -0.133920861   -0.186413706
 625   Q   :   -0.125037433    0.309336592   -0.045514732

Difference to translation invariance:
           :    0.0001633486   -0.0001249545   -0.0000649188

Difference to rotation invariance:
           :   -0.0045968568    0.0021597042   -0.0122888050

Norm of the cartesian gradient     ...    6.3816613466
RMS gradient                       ...    0.1473781559
MAX gradient                       ...    0.3457158915

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

Total SCF gradient time            ...      163.370 sec

One electron gradient       ....      23.050 sec  ( 14.1%)
RI-J Coulomb gradient       ....       8.818 sec  (  5.4%)
COSX gradient               ....      98.775 sec  ( 60.5%)
XC gradient                 ....      13.638 sec  (  8.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 679.8 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                                         ... final065.orca.gbw
Electron density                                ... final065.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.520042, 22.035807 22.543574)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -2.55687      -1.13155      -1.18080
Nuclear contribution   :     34.45706     -10.93520       5.71241
                        -----------------------------------------
Total Dipole Moment    :     31.90019     -12.06676       4.53161
                        -----------------------------------------
Magnitude (a.u.)       :     34.40587
Magnitude (Debye)      :     87.45278



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002378     0.001502     0.001409 
Rotational constants in MHz :    71.298383    45.033227    42.244316 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    27.009205    -7.550753    19.931212 
x,y,z [Debye]:    68.651942   -19.192488    50.661114 

 

Timings for individual modules:

Sum of individual times         ...      744.518 sec (=  12.409 min)
GTO integral calculation        ...       12.096 sec (=   0.202 min)   1.6 %
SCF iterations                  ...      564.342 sec (=   9.406 min)  75.8 %
SCF Gradient evaluation         ...      168.080 sec (=   2.801 min)  22.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 31 seconds 882 msec
