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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final043.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.96  9.99  12.38  #1
| 28>   H  10.45  9.52  13.24  #2
| 29>   H  11.65  10.67  12.78  #3
| 30>   C  9.9  10.69  11.54  #4
| 31>   H  8.99  10.13  11.34  #5
| 32>   H  9.61  11.6  12.19  #6
| 33>   C  10.54  11.25  10.15  #7
| 34>   H  9.73  11.92  9.75  #8
| 35>   H  10.73  10.44  9.37  #9
| 36>   C  11.79  12.13  10.29  #10
| 37>   H  12.64  11.57  10.66  #11
| 38>   H  11.54  12.94  10.97  #12
| 39>   O  12.2  12.66  8.99  #13
| 40>   H  12.31  11.91  8.39  #14
| 41>   O  11.72  8.98  11.74  #15
| 42>   H  12.35  8.69  12.42  #16
| 43>   O  12.41  13.88  6.19  #17
| 44>   H  11.81  13.2  6.53  #18
| 45>   H  12.33  14.63  6.72  #19
| 46>   O  11.73  15.44  8.91  #20
| 47>   H  11.86  14.44  8.96  #21
| 48>   H  12.06  15.85  9.74  #22
| 49>   O  12.35  12.53  14.45  #23
| 50>   H  12.88  13.4  14.53  #24
| 51>   H  13  11.9  14.24  #25
| 52>   O  8.56  8.32  7.71  #26
| 53>   H  9.09  8.24  8.53  #27
| 54>   H  8.19  7.4  7.44  #28
| 55>   O  11.78  10.91  6.94  #29
| 56>   H  11.8  10.17  7.56  #30
| 57>   H  10.91  10.82  6.43  #31
| 58>   O  13.77  14.57  16.51  #32
| 59>   H  13.76  13.79  17.08  #33
| 60>   H  14.49  14.49  15.88  #34
| 61>   O  15.13  13.92  5.77  #35
| 62>   H  14.17  14.11  5.85  #36
| 63>   H  15.31  14.34  4.87  #37
| 64>   O  12.8  6.62  13.77  #38
| 65>   H  11.94  6.87  14.16  #39
| 66>   H  12.9  5.7  13.98  #40
| 67>   O  7.59  5.78  7.14  #41
| 68>   H  7.09  5.95  6.28  #42
| 69>   H  8.42  5.4  6.96  #43
| 70>   O  13.03  15.23  12.63  #44
| 71>   H  12.2  15.56  12.27  #45
| 72>   H  13.61  15.88  12.22  #46
| 73>   O  14.88  14.29  9.03  #47
| 74>   H  15.72  14.34  8.52  #48
| 75>   H  14.37  13.47  8.75  #49
| 76>   O  10.09  7.66  5.63  #50
| 77>   H  9.64  8.22  6.34  #51
| 78>   H  9.85  6.72  5.79  #52
| 79>   O  13.23  16.53  6.76  #53
| 80>   H  13.04  16.27  7.62  #54
| 81>   H  14.18  16.35  6.69  #55
| 82>   O  15.31  13.96  14.02  #56
| 83>   H  15.94  13.27  14.33  #57
| 84>   H  15.03  13.71  13.15  #58
| 85>   O  8.4  13.93  12.65  #59
| 86>   H  8.89  13.98  13.44  #60
| 87>   H  7.48  13.93  12.86  #61
| 88>   O  10.44  8.93  15.77  #62
| 89>   H  9.7  9.51  16.01  #63
| 90>   H  10.09  8.01  15.72  #64
| 91>   O  10.01  7.71  9.89  #65
| 92>   H  10.5  8.17  10.57  #66
| 93>   H  9.85  6.84  10.34  #67
| 94>   O  11.71  18.41  10.25  #68
| 95>   H  11.12  17.61  10.39  #69
| 96>   H  11.12  18.92  9.73  #70
| 97>   O  11.19  13.96  3.83  #71
| 98>   H  11.28  14.81  3.38  #72
| 99>   H  11.64  14.11  4.63  #73
|100>   O  12.66  11.88  17.28  #74
|101>   H  12.51  11.96  16.3  #75
|102>   H  11.96  12.32  17.81  #76
|103>   O  10.73  16.18  11.63  #77
|104>   H  10.15  16.51  12.41  #78
|105>   H  10.16  15.65  11.07  #79
|106>   O  11.82  15.86  15.17  #80
|107>   H  12.46  15.55  15.82  #81
|108>   H  12.26  15.76  14.32  #82
|109>   O  14.72  7.64  12.14  #83
|110>   H  14.67  8.65  12.13  #84
|111>   H  14.16  7.28  12.84  #85
|112>   O  11.98  8.53  8.23  #86
|113>   H  12.02  8.03  7.36  #87
|114>   H  11.3  8.04  8.75  #88
|115>   O  9.5  10.69  5.28  #89
|116>   H  9.76  10.79  4.29  #90
|117>   H  8.66  11.16  5.32  #91
|118>   O  9.95  17.47  7.99  #92
|119>   H  9.3  17.62  7.3  #93
|120>   H  10.23  16.54  8.11  #94
|121>   O  14.55  10.62  14.48  #95
|122>   H  15.36  11.06  14.65  #96
|123>   H  14.7  9.7  14.61  #97
|124>   O  6.89  10.67  7.76  #98
|125>   H  6.34  10.52  6.97  #99
|126>   H  7.5  9.92  7.69  #100
|127>   O  9.74  13.55  15.3  #101
|128>   H  10.68  13.32  15.04  #102
|129>   H  9.53  12.76  15.81  #103
|130>   O  14.27  11.09  5.45  #104
|131>   H  13.5  11.2  5.97  #105
|132>   H  14.67  11.98  5.29  #106
|133>   Q  0.6645  12.46$  2.05$  5.64$
|134>   Q  0.6645  12.73$  3.04$  6.63$
|135>   Q  -1.3290  12.39$  2.34$  6.36$
|136>   Q  0.6645  5.32$  12.01$  10.07$
|137>   Q  0.6645  5.55$  10.8$  9.03$
|138>   Q  -1.3290  5.15$  11.25$  9.65$
|139>   Q  0.6645  8.2$  19.44$  5.3$
|140>   Q  0.6645  8.04$  20.51$  6.46$
|141>   Q  -1.3290  7.95$  19.74$  6.09$
|142>   Q  0.6645  15.23$  16.15$  14.03$
|143>   Q  0.6645  15.54$  17.15$  15.13$
|144>   Q  -1.3290  15.13$  16.85$  14.46$
|145>   Q  0.6645  7.21$  8.99$  18.66$
|146>   Q  0.6645  6.16$  7.97$  18.18$
|147>   Q  -1.3290  6.77$  8.57$  18.11$
|148>   Q  0.6645  6.22$  8.13$  5.11$
|149>   Q  0.6645  6.33$  6.92$  4.13$
|150>   Q  -1.3290  6.12$  7.3$  4.87$
|151>   Q  0.6645  9.86$  0.75$  16.01$
|152>   Q  0.6645  10.5$  -0.49$  15.54$
|153>   Q  -1.3290  10.47$  0.33$  15.6$
|154>   Q  0.6645  1.26$  5.2$  13.58$
|155>   Q  0.6645  2.76$  5.88$  13.58$
|156>   Q  -1.3290  1.9$  5.81$  13.38$
|157>   Q  0.6645  12.65$  3.55$  14.38$
|158>   Q  0.6645  13.29$  4.43$  15.59$
|159>   Q  -1.3290  13.24$  4.06$  14.81$
|160>   Q  0.6645  14.94$  15.92$  17.83$
|161>   Q  0.6645  16.57$  15.95$  18.15$
|162>   Q  -1.3290  15.7$  16.14$  18.26$
|163>   Q  0.6645  3.94$  4.01$  17.61$
|164>   Q  0.6645  5.21$  4.51$  16.85$
|165>   Q  -1.3290  4.79$  4.06$  17.46$
|166>   Q  0.6645  2.86$  11.29$  14.64$
|167>   Q  0.6645  3.67$  10.7$  13.45$
|168>   Q  -1.3290  3.55$  11.15$  14.16$
|169>   Q  0.6645  20.44$  9.9$  6.23$
|170>   Q  0.6645  21.65$  10.48$  5.66$
|171>   Q  -1.3290  21.05$  9.91$  5.69$
|172>   Q  0.6645  15.29$  12.85$  18.96$
|173>   Q  0.6645  14.27$  12.13$  17.92$
|174>   Q  -1.3290  15.04$  12.4$  18.25$
|175>   Q  0.6645  9.67$  7.4$  21.43$
|176>   Q  0.6645  9.65$  7.18$  19.91$
|177>   Q  -1.3290  9.32$  7.27$  20.69$
|178>   Q  0.6645  9.35$  9.69$  1.6$
|179>   Q  0.6645  10.67$  8.99$  1.76$
|180>   Q  -1.3290  10.06$  9.39$  1.33$
|181>   Q  0.6645  1.62$  8.51$  8.17$
|182>   Q  0.6645  0.42$  9.48$  8.24$
|183>   Q  -1.3290  0.97$  8.92$  8.54$
|184>   Q  0.6645  16.9$  18.85$  17.23$
|185>   Q  0.6645  16$  17.5$  17.25$
|186>   Q  -1.3290  16.28$  18.27$  16.95$
|187>   Q  0.6645  6.84$  2.28$  15.71$
|188>   Q  0.6645  6.78$  1.46$  17.07$
|189>   Q  -1.3290  7$  1.6$  16.25$
|190>   Q  0.6645  15.37$  0.15$  15.67$
|191>   Q  0.6645  16.22$  1.13$  14.97$
|192>   Q  -1.3290  16.06$  0.58$  15.59$
|193>   Q  0.6645  13.42$  7.77$  9.19$
|194>   Q  0.6645  14.05$  7.23$  10.38$
|195>   Q  -1.3290  13.87$  7.22$  9.59$
|196>   Q  0.6645  14.7$  15.15$  2.91$
|197>   Q  0.6645  15.56$  16.22$  2.89$
|198>   Q  -1.3290  14.95$  15.81$  3.21$
|199>   Q  0.6645  19.53$  7.41$  9.67$
|200>   Q  0.6645  19.35$  8.53$  10.63$
|201>   Q  -1.3290  19.21$  8.13$  9.92$
|202>   Q  0.6645  8.73$  16.16$  0.51$
|203>   Q  0.6645  10.09$  16.11$  1.29$
|204>   Q  -1.3290  9.44$  15.79$  0.85$
|205>   Q  0.6645  1.16$  8.78$  10.81$
|206>   Q  0.6645  1.16$  9.89$  11.79$
|207>   Q  -1.3290  1.42$  9.14$  11.48$
|208>   Q  0.6645  14.13$  1.75$  9.27$
|209>   Q  0.6645  14.48$  3.11$  9.8$
|210>   Q  -1.3290  14.03$  2.4$  9.76$
|211>   Q  0.6645  19.93$  7.85$  12.51$
|212>   Q  0.6645  19.11$  8.98$  12.99$
|213>   Q  -1.3290  19.77$  8.65$  12.6$
|214>   Q  0.6645  10.95$  12.39$  3.09$
|215>   Q  0.6645  10.57$  11.68$  1.73$
|216>   Q  -1.3290  10.8$  11.73$  2.59$
|217>   Q  0.6645  16.48$  13.87$  6.71$
|218>   Q  0.6645  17.32$  13.2$  7.76$
|219>   Q  -1.3290  17.07$  13.86$  7.3$
|220>   Q  0.6645  16.35$  7.03$  3.66$
|221>   Q  0.6645  15.98$  7.16$  2.13$
|222>   Q  -1.3290  15.84$  6.96$  2.94$
|223>   Q  0.6645  3.05$  13.8$  10.84$
|224>   Q  0.6645  1.63$  13.24$  11.29$
|225>   Q  -1.3290  2.2$  13.82$  10.97$
|226>   Q  0.6645  8.6$  14.23$  2.18$
|227>   Q  0.6645  6.99$  14.26$  2.04$
|228>   Q  -1.3290  7.76$  14.18$  2.45$
|229>   Q  0.6645  12.27$  5.81$  17.82$
|230>   Q  0.6645  12.84$  4.3$  17.67$
|231>   Q  -1.3290  12.58$  5.11$  17.44$
|232>   Q  0.6645  11.08$  1.52$  14.49$
|233>   Q  0.6645  11.48$  1.82$  12.87$
|234>   Q  -1.3290  11.41$  1.95$  13.77$
|235>   Q  0.6645  12.9$  7.25$  4.95$
|236>   Q  0.6645  14.07$  7.79$  5.76$
|237>   Q  -1.3290  13.4$  7.3$  5.61$
|238>   Q  0.6645  7.49$  0.56$  12.45$
|239>   Q  0.6645  8.23$  1.52$  11.57$
|240>   Q  -1.3290  7.88$  0.78$  11.79$
|241>   Q  0.6645  19.25$  5.31$  13.36$
|242>   Q  0.6645  17.86$  5.52$  12.91$
|243>   Q  -1.3290  18.43$  5.35$  13.47$
|244>   Q  0.6645  10.69$  4.98$  10.98$
|245>   Q  0.6645  9.78$  5.24$  12.3$
|246>   Q  -1.3290  10.04$  5.29$  11.47$
|247>   Q  0.6645  17.02$  4.68$  18.69$
|248>   Q  0.6645  16.36$  3.58$  17.82$
|249>   Q  -1.3290  16.8$  4.28$  17.94$
|250>   Q  0.6645  10.49$  11.06$  20.31$
|251>   Q  0.6645  10.97$  10.06$  21.27$
|252>   Q  -1.3290  11.09$  10.54$  20.58$
|253>   Q  0.6645  16.18$  20.18$  13.07$
|254>   Q  0.6645  15.81$  18.73$  13.5$
|255>   Q  -1.3290  16.33$  19.37$  13.3$
|256>   Q  0.6645  11.54$  17.64$  5.38$
|257>   Q  0.6645  10.31$  16.92$  4.98$
|258>   Q  -1.3290  10.98$  17.41$  4.85$
|259>   Q  0.6645  3.72$  2.69$  10.27$
|260>   Q  0.6645  4.79$  3.09$  11.23$
|261>   Q  -1.3290  4.32$  2.53$  10.79$
|262>   Q  0.6645  4.36$  13.38$  16.6$
|263>   Q  0.6645  3.51$  14.69$  16.41$
|264>   Q  -1.3290  3.82$  14.01$  16.83$
|265>   Q  0.6645  19.16$  2.15$  13.64$
|266>   Q  0.6645  18.52$  3.12$  14.74$
|267>   Q  -1.3290  19.15$  2.71$  14.3$
|268>   Q  0.6645  4.14$  5.91$  7.57$
|269>   Q  0.6645  3.97$  7.28$  8.07$
|270>   Q  -1.3290  4$  6.46$  8.16$
|271>   Q  0.6645  13.38$  19.26$  16.59$
|272>   Q  0.6645  14.3$  18.9$  17.7$
|273>   Q  -1.3290  13.57$  19.06$  17.37$
|274>   Q  0.6645  2.93$  11.34$  17.51$
|275>   Q  0.6645  3.11$  10.16$  18.48$
|276>   Q  -1.3290  3.34$  10.9$  18.12$
|277>   Q  0.6645  2.96$  7.8$  15.67$
|278>   Q  0.6645  4.54$  7.97$  15.39$
|279>   Q  -1.3290  3.8$  7.7$  15.81$
|280>   Q  0.6645  8.81$  4.85$  18.57$
|281>   Q  0.6645  9.68$  4.08$  19.41$
|282>   Q  -1.3290  9.02$  4.18$  18.96$
|283>   Q  0.6645  1.84$  14.21$  7.81$
|284>   Q  0.6645  1.4$  13.83$  9.15$
|285>   Q  -1.3290  1.38$  13.77$  8.32$
|286>   Q  0.6645  7.65$  6.83$  17.49$
|287>   Q  0.6645  8.96$  6.05$  16.94$
|288>   Q  -1.3290  8.14$  6.18$  17.2$
|289>   Q  0.6645  17.67$  6.27$  15.3$
|290>   Q  0.6645  17.09$  5.64$  16.61$
|291>   Q  -1.3290  17.26$  6.27$  16.07$
|292>   Q  0.6645  18.33$  14.93$  11.64$
|293>   Q  0.6645  18.56$  14.05$  12.71$
|294>   Q  -1.3290  18.54$  14.2$  11.89$
|295>   Q  0.6645  7.28$  14.7$  18.36$
|296>   Q  0.6645  7.73$  14.82$  16.97$
|297>   Q  -1.3290  7.14$  14.75$  17.55$
|298>   Q  0.6645  9.68$  21.7$  6.76$
|299>   Q  0.6645  10.52$  20.65$  7.54$
|300>   Q  -1.3290  9.97$  21.32$  7.43$
|301>   Q  0.6645  17.02$  7.23$  19.77$
|302>   Q  0.6645  17$  8.23$  18.55$
|303>   Q  -1.3290  17.25$  7.9$  19.3$
|304>   Q  0.6645  19.76$  13.48$  10.56$
|305>   Q  0.6645  20.72$  13.64$  9.44$
|306>   Q  -1.3290  20.38$  13.24$  10.05$
|307>   Q  0.6645  17.19$  0.53$  9.49$
|308>   Q  0.6645  17.02$  1.95$  10$
|309>   Q  -1.3290  16.99$  1.1$  10.08$
|310>   Q  0.6645  7.65$  4.61$  4.04$
|311>   Q  0.6645  7.8$  3.35$  5.05$
|312>   Q  -1.3290  7.52$  3.81$  4.33$
|313>   Q  0.6645  15.56$  5.08$  12.41$
|314>   Q  0.6645  16.1$  4.59$  11.07$
|315>   Q  -1.3290  16.11$  4.71$  11.91$
|316>   Q  0.6645  12.78$  9.62$  20.11$
|317>   Q  0.6645  13.9$  8.97$  19.5$
|318>   Q  -1.3290  13.37$  9.07$  20.11$
|319>   Q  0.6645  6.47$  10.74$  4.52$
|320>   Q  0.6645  5.08$  10.14$  4.67$
|321>   Q  -1.3290  5.93$  10.23$  4.87$
|322>   Q  0.6645  7.33$  18.43$  10.05$
|323>   Q  0.6645  7.55$  17.05$  10.39$
|324>   Q  -1.3290  7.2$  17.76$  10.53$
|325>   Q  0.6645  20.06$  10.64$  15.07$
|326>   Q  0.6645  19.36$  11.15$  16.4$
|327>   Q  -1.3290  19.45$  10.99$  15.56$
|328>   Q  0.6645  17.05$  9.56$  1.19$
|329>   Q  0.6645  18.21$  8.51$  1.28$
|330>   Q  -1.3290  17.48$  8.9$  1.49$
|331>   Q  0.6645  14.16$  12.99$  1.85$
|332>   Q  0.6645  14.76$  13.68$  0.54$
|333>   Q  -1.3290  14.28$  13.61$  1.23$
|334>   Q  0.6645  16.88$  19.71$  8.15$
|335>   Q  0.6645  15.67$  19.39$  9.27$
|336>   Q  -1.3290  16.16$  19.3$  8.54$
|337>   Q  0.6645  9.1$  2.72$  7.35$
|338>   Q  0.6645  7.67$  2.17$  7.13$
|339>   Q  -1.3290  8.35$  2.66$  6.97$
|340>   Q  0.6645  16.14$  13.4$  2.42$
|341>   Q  0.6645  16.74$  12.49$  3.48$
|342>   Q  -1.3290  16.13$  12.9$  3.07$
|343>   Q  0.6645  5.84$  3.37$  7.34$
|344>   Q  0.6645  5.9$  3.6$  5.86$
|345>   Q  -1.3290  5.52$  3.37$  6.57$
|346>   Q  0.6645  1.37$  12.32$  5.09$
|347>   Q  0.6645  2.09$  11.4$  6.17$
|348>   Q  -1.3290  1.59$  11.6$  5.49$
|349>   Q  0.6645  6.94$  4.69$  8.55$
|350>   Q  0.6645  7.17$  3.69$  9.57$
|351>   Q  -1.3290  6.69$  4.08$  9.03$
|352>   Q  0.6645  17.75$  5.72$  8.07$
|353>   Q  0.6645  17.02$  7.1$  8.01$
|354>   Q  -1.3290  17.29$  6.32$  7.74$
|355>   Q  0.6645  2.67$  6.26$  9.96$
|356>   Q  0.6645  1.97$  6.17$  11.42$
|357>   Q  -1.3290  2.02$  6.11$  10.54$
|358>   Q  0.6645  11.16$  19.55$  12.23$
|359>   Q  0.6645  9.98$  19.83$  13.31$
|360>   Q  -1.3290  10.72$  19.51$  13.02$
|361>   Q  0.6645  9.61$  18.77$  15.84$
|362>   Q  0.6645  10.39$  18.99$  17.22$
|363>   Q  -1.3290  10.08$  19.19$  16.44$
|364>   Q  0.6645  10.03$  18.96$  3.79$
|365>   Q  0.6645  9.08$  19.74$  2.79$
|366>   Q  -1.3290  9.33$  19.37$  3.53$
|367>   Q  0.6645  4.12$  13.95$  2.13$
|368>   Q  0.6645  4.62$  13.23$  3.43$
|369>   Q  -1.3290  4.05$  13.55$  2.86$
|370>   Q  0.6645  12.41$  19.34$  14.24$
|371>   Q  0.6645  13.9$  18.86$  14.56$
|372>   Q  -1.3290  13.21$  19.35$  14.64$
|373>   Q  0.6645  15.53$  10.52$  18.24$
|374>   Q  0.6645  15.29$  9.39$  17.15$
|375>   Q  -1.3290  15.46$  9.73$  17.91$
|376>   Q  0.6645  11.44$  18.55$  7.18$
|377>   Q  0.6645  12.66$  19.39$  6.78$
|378>   Q  -1.3290  11.84$  19.21$  6.87$
|379>   Q  0.6645  5.19$  14.74$  13.75$
|380>   Q  0.6645  5.17$  13.15$  13.5$
|381>   Q  -1.3290  5.44$  13.97$  13.43$
|382>   Q  0.6645  5.57$  7.93$  11.7$
|383>   Q  0.6645  5.74$  7.27$  10.39$
|384>   Q  -1.3290  5.95$  7.39$  11.16$
|385>   Q  0.6645  12.09$  17.65$  17.83$
|386>   Q  0.6645  11.29$  17.48$  19.08$
|387>   Q  -1.3290  11.58$  17.22$  18.38$
|388>   Q  0.6645  8.69$  4.02$  11.32$
|389>   Q  0.6645  7.23$  3.96$  11.63$
|390>   Q  -1.3290  8.01$  3.63$  11.54$
|391>   Q  0.6645  4.03$  6.88$  5.17$
|392>   Q  0.6645  3.32$  5.65$  5.06$
|393>   Q  -1.3290  3.45$  6.37$  5.41$
|394>   Q  0.6645  21.06$  9.72$  13.32$
|395>   Q  0.6645  22.02$  9.63$  14.59$
|396>   Q  -1.3290  21.5$  10.02$  14$
|397>   Q  0.6645  10.47$  4.14$  5.79$
|398>   Q  0.6645  11.38$  4.92$  6.71$
|399>   Q  -1.3290  10.63$  4.76$  6.34$
|400>   Q  0.6645  17.08$  8.96$  4.92$
|401>   Q  0.6645  17.44$  9.13$  3.41$
|402>   Q  -1.3290  17.5$  9.28$  4.28$
|403>   Q  0.6645  14.14$  10.96$  3.19$
|404>   Q  0.6645  12.69$  10.89$  2.66$
|405>   Q  -1.3290  13.52$  10.82$  2.62$
|406>   Q  0.6645  11.79$  16.97$  2.75$
|407>   Q  0.6645  12.68$  15.84$  2.21$
|408>   Q  -1.3290  11.99$  16.36$  2.24$
|409>   Q  0.6645  7.87$  16.63$  2.46$
|410>   Q  0.6645  8.13$  17.94$  3.21$
|411>   Q  -1.3290  7.64$  17.37$  2.85$
|412>   Q  0.6645  8.1$  6.86$  2.8$
|413>   Q  0.6645  7.69$  5.68$  1.83$
|414>   Q  -1.3290  7.8$  6.1$  2.57$
|415>   Q  0.6645  15.55$  7.47$  15.79$
|416>   Q  0.6645  14.08$  7.54$  15.72$
|417>   Q  -1.3290  14.84$  7.86$  15.64$
|418>   Q  0.6645  19.42$  14.62$  8.13$
|419>   Q  0.6645  20.68$  15.25$  7.56$
|420>   Q  -1.3290  20.07$  15.13$  8.14$
|421>   Q  0.6645  16.6$  9.77$  11.79$
|422>   Q  0.6645  15.92$  11.09$  11.42$
|423>   Q  -1.3290  16.05$  10.25$  11.39$
|424>   Q  0.6645  3.68$  8.95$  6.29$
|425>   Q  0.6645  3.38$  9.81$  7.53$
|426>   Q  -1.3290  3.62$  9.11$  7.13$
|427>   Q  0.6645  14.83$  16$  9.83$
|428>   Q  0.6645  14.9$  17.35$  10.52$
|429>   Q  -1.3290  14.87$  16.51$  10.49$
|430>   Q  0.6645  11.86$  12.15$  -0.21$
|431>   Q  0.6645  12.5$  13.37$  0.55$
|432>   Q  -1.3290  11.86$  12.88$  0.21$
|433>   Q  0.6645  8.21$  14.89$  10.98$
|434>   Q  0.6645  8.26$  14.76$  9.54$
|435>   Q  -1.3290  8.48$  15.14$  10.22$
|436>   Q  0.6645  0.97$  12.35$  15.85$
|437>   Q  0.6645  2.31$  12.65$  16.22$
|438>   Q  -1.3290  1.69$  12.14$  16.16$
|439>   Q  0.6645  13.51$  -0.3$  14.59$
|440>   Q  0.6645  12.86$  1.07$  14.14$
|441>   Q  -1.3290  13.5$  0.51$  14.38$
|442>   Q  0.6645  10.8$  2.55$  8.86$
|443>   Q  0.6645  10.1$  1.11$  8.72$
|444>   Q  -1.3290  10.21$  1.94$  9.02$
|445>   Q  0.6645  19.62$  12.24$  4.93$
|446>   Q  0.6645  18.84$  11.01$  4.42$
|447>   Q  -1.3290  19.19$  11.81$  4.38$
|448>   Q  0.6645  6.96$  10.37$  1.67$
|449>   Q  0.6645  7.46$  11.8$  2.02$
|450>   Q  -1.3290  7.49$  10.95$  1.98$
|451>   Q  0.6645  9.29$  3.82$  2.92$
|452>   Q  0.6645  10.51$  4.58$  2.62$
|453>   Q  -1.3290  10.09$  3.95$  2.95$
|454>   Q  0.6645  4.94$  14.28$  9.48$
|455>   Q  0.6645  5.26$  14.32$  11$
|456>   Q  -1.3290  5.04$  13.97$  10.27$
|457>   Q  0.6645  6.48$  18.54$  6.96$
|458>   Q  0.6645  5.66$  17.42$  6.4$
|459>   Q  -1.3290  5.95$  17.9$  7.01$
|460>   Q  0.6645  8.21$  11.25$  19.66$
|461>   Q  0.6645  8.96$  12.69$  19.78$
|462>   Q  -1.3290  8.83$  11.84$  19.54$
|463>   Q  0.6645  16.39$  3.22$  13.6$
|464>   Q  0.6645  15.12$  2.91$  14.37$
|465>   Q  -1.3290  15.93$  2.77$  14.1$
|466>   Q  0.6645  8.27$  15.43$  5.74$
|467>   Q  0.6645  9.56$  14.76$  5.17$
|468>   Q  -1.3290  9.09$  15.42$  5.45$
|469>   Q  0.6645  14.52$  5.58$  3.46$
|470>   Q  0.6645  13.43$  5.22$  4.45$
|471>   Q  -1.3290  13.89$  5.11$  3.75$
|472>   Q  0.6645  16.72$  8.78$  14.24$
|473>   Q  0.6645  17.79$  9.83$  14.7$
|474>   Q  -1.3290  17.43$  9.26$  14.2$
|475>   Q  0.6645  1.92$  7.87$  18.53$
|476>   Q  0.6645  3.26$  7.81$  17.75$
|477>   Q  -1.3290  2.7$  8.05$  18.37$
|478>   Q  0.6645  10.21$  5.68$  15.09$
|479>   Q  0.6645  11.19$  5.62$  16.27$
|480>   Q  -1.3290  10.6$  5.99$  15.79$
|481>   Q  0.6645  11.53$  8.55$  4.01$
|482>   Q  0.6645  12.67$  8.91$  2.99$
|483>   Q  -1.3290  12.1$  8.4$  3.41$
|484>   Q  0.6645  10.2$  16.21$  17.59$
|485>   Q  0.6645  10.06$  15.16$  16.46$
|486>   Q  -1.3290  9.77$  15.7$  17.05$
|487>   Q  0.6645  13.01$  7.27$  20.89$
|488>   Q  0.6645  13.39$  5.69$  21.14$
|489>   Q  -1.3290  12.89$  6.42$  21.07$
|490>   Q  0.6645  18.01$  7.8$  4.67$
|491>   Q  0.6645  17.42$  6.71$  5.72$
|492>   Q  -1.3290  17.63$  7.06$  4.95$
|493>   Q  0.6645  18.79$  15.21$  14.59$
|494>   Q  0.6645  18.29$  13.94$  15.21$
|495>   Q  -1.3290  18.74$  14.36$  14.66$
|496>   Q  0.6645  9.38$  14.59$  18.97$
|497>   Q  0.6645  9.22$  15.04$  20.47$
|498>   Q  -1.3290  8.99$  14.81$  19.7$
|499>   Q  0.6645  12.51$  1.07$  11$
|500>   Q  0.6645  11.12$  1.36$  10.47$
|501>   Q  -1.3290  11.69$  1.14$  11.04$
|502>   Q  0.6645  0.8$  7.64$  15.54$
|503>   Q  0.6645  1.27$  7.62$  14.17$
|504>   Q  -1.3290  1.22$  7.94$  14.94$
|505>   Q  0.6645  3.73$  15.96$  12.42$
|506>   Q  0.6645  4.92$  16.97$  12.18$
|507>   Q  -1.3290  4.37$  16.33$  12$
|508>   Q  0.6645  10.3$  16.7$  14.55$
|509>   Q  0.6645  10.17$  18.02$  13.78$
|510>   Q  -1.3290  9.88$  17.3$  14.14$
|511>   Q  0.6645  7.55$  13.19$  4.4$
|512>   Q  0.6645  6.59$  12.76$  5.47$
|513>   Q  -1.3290  7.32$  12.7$  5.03$
|514>   Q  0.6645  11.75$  6.7$  19.45$
|515>   Q  0.6645  11.57$  7.72$  18.34$
|516>   Q  -1.3290  11.34$  7.08$  18.82$
|517>   Q  0.6645  20.93$  14$  5.86$
|518>   Q  0.6645  21.25$  13.23$  7.13$
|519>   Q  -1.3290  20.86$  13.34$  6.37$
|520>   Q  0.6645  17.65$  19.16$  10.15$
|521>   Q  0.6645  17.43$  19.61$  11.65$
|522>   Q  -1.3290  17.84$  19.59$  10.87$
|523>   Q  0.6645  11.33$  14.15$  20.28$
|524>   Q  0.6645  11.89$  15.09$  19.08$
|525>   Q  -1.3290  11.46$  14.41$  19.44$
|526>   Q  0.6645  6.69$  13.04$  8.91$
|527>   Q  0.6645  7.44$  12.66$  7.65$
|528>   Q  -1.3290  7.2$  13.18$  8.24$
|529>   Q  0.6645  6.25$  12.88$  17.33$
|530>   Q  0.6645  5.79$  11.37$  17.58$
|531>   Q  -1.3290  6.2$  12.01$  17.2$
|532>   Q  0.6645  16.2$  9.01$  9.34$
|533>   Q  0.6645  17.67$  8.83$  8.78$
|534>   Q  -1.3290  16.81$  8.85$  8.75$
|535>   Q  0.6645  -0.22$  11.93$  11.35$
|536>   Q  0.6645  0.5$  11.54$  12.71$
|537>   Q  -1.3290  0.44$  11.79$  11.87$
|538>   Q  0.6645  12.7$  3.74$  10.2$
|539>   Q  0.6645  12.77$  5.24$  9.56$
|540>   Q  -1.3290  12.44$  4.54$  9.96$
|541>   Q  0.6645  18.79$  3.45$  9.47$
|542>   Q  0.6645  18.09$  3.16$  8.07$
|543>   Q  -1.3290  18.18$  3.49$  8.89$
|544>   Q  0.6645  13.8$  5.29$  6.84$
|545>   Q  0.6645  14.39$  4.16$  7.65$
|546>   Q  -1.3290  13.8$  4.54$  7.17$
|547>   Q  0.6645  3.55$  11.36$  8.75$
|548>   Q  0.6645  2.3$  12.18$  8.35$
|549>   Q  -1.3290  2.9$  11.6$  8.24$
|550>   Q  0.6645  3.32$  9.11$  11.64$
|551>   Q  0.6645  4.38$  9.92$  11.07$
|552>   Q  -1.3290  4.03$  9.49$  11.69$
|553>   Q  0.6645  11.21$  6.65$  2.21$
|554>   Q  0.6645  11.59$  6.1$  0.87$
|555>   Q  -1.3290  11.09$  6.2$  1.53$
|556>   Q  0.6645  18.03$  17.27$  5.58$
|557>   Q  0.6645  18.73$  17.25$  4.23$
|558>   Q  -1.3290  18.69$  17.36$  5.05$
|559>   Q  0.6645  16.55$  12.37$  16.48$
|560>   Q  0.6645  17.66$  12$  15.47$
|561>   Q  -1.3290  16.88$  12.27$  15.72$
|562>   Q  0.6645  5.55$  16.83$  8.5$
|563>   Q  0.6645  5.12$  16.19$  9.89$
|564>   Q  -1.3290  5.12$  16.27$  9.04$
|565>   Q  0.6645  7.48$  7.18$  12.81$
|566>   Q  0.6645  7.08$  7.69$  14.25$
|567>   Q  -1.3290  7.48$  7.2$  13.67$
|568>   Q  0.6645  9.58$  3.6$  13.75$
|569>   Q  0.6645  8.47$  4.66$  13.84$
|570>   Q  -1.3290  9.23$  4.36$  13.95$
|571>   Q  0.6645  19.78$  10.96$  8.44$
|572>   Q  0.6645  19.88$  9.39$  8.68$
|573>   Q  -1.3290  19.96$  10.14$  8.22$
|574>   Q  0.6645  17.64$  17.61$  15.35$
|575>   Q  0.6645  17.64$  16.84$  14.11$
|576>   Q  -1.3290  17.78$  16.96$  14.9$
|577>   Q  0.6645  16.77$  16.13$  11.66$
|578>   Q  0.6645  18.31$  16.81$  11.82$
|579>   Q  -1.3290  17.56$  16.4$  12.03$
|580>   Q  0.6645  17.1$  11.14$  9.16$
|581>   Q  0.6645  17.3$  10.99$  7.61$
|582>   Q  -1.3290  17.28$  11.4$  8.37$
|583>   Q  0.6645  4.91$  19.86$  10.23$
|584>   Q  0.6645  5.1$  18.3$  10.26$
|585>   Q  -1.3290  4.68$  19.06$  10.28$
|586>   Q  0.6645  2.99$  15.26$  6.21$
|587>   Q  0.6645  3.94$  15.47$  7.5$
|588>   Q  -1.3290  3.32$  15.12$  7.02$
|589>   Q  0.6645  19.33$  4.39$  17.27$
|590>   Q  0.6645  18.89$  5.86$  17.33$
|591>   Q  -1.3290  19.42$  5.25$  17.28$
|592>   Q  0.6645  3.91$  4.3$  14.7$
|593>   Q  0.6645  4.07$  5.78$  15.05$
|594>   Q  -1.3290  4.15$  5.09$  14.56$
|595>   Q  0.6645  14.88$  19.75$  5.45$
|596>   Q  0.6645  14.92$  19.36$  6.96$
|597>   Q  -1.3290  14.66$  19.79$  6.27$
|598>   Q  0.6645  15.15$  9.7$  5.83$
|599>   Q  0.6645  15.97$  9.07$  6.99$
|600>   Q  -1.3290  15.62$  9.09$  6.23$
|601>   Q  0.6645  5.44$  9.94$  14.86$
|602>   Q  0.6645  6.1$  9.27$  16.06$
|603>   Q  -1.3290  5.83$  9.32$  15.25$
|604>   Q  0.6645  14.4$  19.79$  11.33$
|605>   Q  0.6645  13.37$  18.84$  10.62$
|606>   Q  -1.3290  14.12$  19.2$  10.78$
|607>   Q  0.6645  6.71$  9.67$  21.11$
|608>   Q  0.6645  8.16$  9.27$  20.78$
|609>   Q  -1.3290  7.41$  9.58$  20.62$
|610>   Q  0.6645  14.79$  10.68$  0.96$
|611>   Q  0.6645  14.83$  10$  -0.44$
|612>   Q  -1.3290  15.17$  10.44$  0.22$
|613>   Q  0.6645  15.23$  5.46$  9.02$
|614>   Q  0.6645  16.46$  4.51$  8.73$
|615>   Q  -1.3290  15.68$  4.72$  9.01$
|616>   Q  0.6645  15.62$  22$  11.65$
|617>   Q  0.6645  14.64$  21.91$  12.91$
|618>   Q  -1.3290  15.09$  21.6$  12.23$
|619>   Q  0.6645  3.21$  9.44$  3.6$
|620>   Q  0.6645  2.89$  10.47$  4.67$
|621>   Q  -1.3290  3.35$  9.92$  4.28$
|622>   Q  0.6645  6.88$  18.49$  12.58$
|623>   Q  0.6645  6.2$  19.43$  13.58$
|624>   Q  -1.3290  6.33$  18.69$  13.19$
|625>   Q  0.6645  9.05$  8.11$  4.28$
|626>   Q  0.6645  8.1$  9.25$  3.67$
|627>   Q  -1.3290  8.53$  8.48$  3.7$
|628>   Q  0.6645  5.93$  6.32$  19.99$
|629>   Q  0.6645  5.45$  5.56$  18.75$
|630>   Q  -1.3290  5.61$  6.24$  19.22$
|631>   Q  0.6645  12.91$  19.41$  3.32$
|632>   Q  0.6645  12.47$  19.11$  1.87$
|633>   Q  -1.3290  12.34$  19.37$  2.68$
|634>   Q  0.6645  16.91$  15.95$  6.92$
|635>   Q  0.6645  16.71$  17.4$  7.26$
|636>   Q  -1.3290  16.74$  16.74$  6.76$
|637>   Q  0.6645  8.98$  20.31$  8.84$
|638>   Q  0.6645  8.85$  20.41$  10.44$
|639>   Q  -1.3290  8.78$  20.06$  9.66$
|640>   Q  0.6645  11.82$  8.87$  16.6$
|641>   Q  0.6645  12.93$  9.34$  17.45$
|642>   Q  -1.3290  12.47$  8.76$  17.1$
|643>   Q  0.6645  9.27$  11.44$  17.65$
|644>   Q  0.6645  8.03$  11.35$  16.61$
|645>   Q  -1.3290  8.86$  11.31$  16.88$
|646>   Q  0.6645  4.79$  16.36$  4.55$
|647>   Q  0.6645  6.31$  16.53$  4.45$
|648>   Q  -1.3290  5.58$  16.32$  4.83$
|649>   Q  0.6645  2.34$  14.29$  12.95$
|650>   Q  0.6645  1.71$  15.54$  13.66$
|651>   Q  -1.3290  2.21$  14.87$  13.56$
|652>   Q  0.6645  7.37$  4.69$  15.94$
|653>   Q  0.6645  6.39$  4.69$  14.74$
|654>   Q  -1.3290  6.77$  4.36$  15.43$
|655>   Q  0.6645  8.05$  17.6$  15.44$
|656>   Q  0.6645  8.32$  17.28$  16.68$
|657>   Q  -1.3290  7.91$  17.7$  16.21$
|658>   Q  0.6645  15.27$  19.39$  3.22$
|659>   Q  0.6645  14.98$  18.02$  3.88$
|660>   Q  -1.3290  14.84$  18.85$  3.71$
|661>   Q  0.6645  19.46$  12.41$  18.36$
|662>   Q  0.6645  18.12$  12.11$  18.91$
|663>   Q  -1.3290  18.63$  12.36$  18.34$
|664>   Q  0.6645  5.87$  5.44$  11.54$
|665>   Q  0.6645  5.02$  4.94$  12.76$
|666>   Q  -1.3290  5.59$  4.85$  12.1$
|667>   Q  0.6645  21.43$  6.26$  11.55$
|668>   Q  0.6645  20.36$  5.11$  11.42$
|669>   Q  -1.3290  20.65$  5.91$  11.65$
|670>   Q  0.6645  20.01$  16.53$  9.89$
|671>   Q  0.6645  20.81$  16.81$  11.14$
|672>   Q  -1.3290  20.17$  16.91$  10.61$
|673>   Q  0.6645  5.34$  14.34$  5.79$
|674>   Q  0.6645  4.48$  13.34$  6.49$
|675>   Q  -1.3290  5.05$  13.55$  5.93$
|676>   Q  0.6645  8.54$  0.76$  17.99$
|677>   Q  0.6645  9.1$  2.1$  18.05$
|678>   Q  -1.3290  9.13$  1.29$  18.16$
|679>   Q  0.6645  3.34$  16.87$  15.87$
|680>   Q  0.6645  1.82$  17.13$  15.49$
|681>   Q  -1.3290  2.5$  16.99$  16.01$
|682>   Q  0.6645  5.68$  15.75$  16.17$
|683>   Q  0.6645  5.55$  16.91$  15.06$
|684>   Q  -1.3290  5.32$  16.21$  15.51$
|685>   Q  0.6645  16.8$  13.13$  11.29$
|686>   Q  0.6645  15.67$  13.36$  10.37$
|687>   Q  -1.3290  16.02$  12.98$  11.01$
|688> *
|689> 
|690>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.960000    9.990000   12.380000
  H     10.450000    9.520000   13.240000
  H     11.650000   10.670000   12.780000
  C      9.900000   10.690000   11.540000
  H      8.990000   10.130000   11.340000
  H      9.610000   11.600000   12.190000
  C     10.540000   11.250000   10.150000
  H      9.730000   11.920000    9.750000
  H     10.730000   10.440000    9.370000
  C     11.790000   12.130000   10.290000
  H     12.640000   11.570000   10.660000
  H     11.540000   12.940000   10.970000
  O     12.200000   12.660000    8.990000
  H     12.310000   11.910000    8.390000
  O     11.720000    8.980000   11.740000
  H     12.350000    8.690000   12.420000
  O     12.410000   13.880000    6.190000
  H     11.810000   13.200000    6.530000
  H     12.330000   14.630000    6.720000
  O     11.730000   15.440000    8.910000
  H     11.860000   14.440000    8.960000
  H     12.060000   15.850000    9.740000
  O     12.350000   12.530000   14.450000
  H     12.880000   13.400000   14.530000
  H     13.000000   11.900000   14.240000
  O      8.560000    8.320000    7.710000
  H      9.090000    8.240000    8.530000
  H      8.190000    7.400000    7.440000
  O     11.780000   10.910000    6.940000
  H     11.800000   10.170000    7.560000
  H     10.910000   10.820000    6.430000
  O     13.770000   14.570000   16.510000
  H     13.760000   13.790000   17.080000
  H     14.490000   14.490000   15.880000
  O     15.130000   13.920000    5.770000
  H     14.170000   14.110000    5.850000
  H     15.310000   14.340000    4.870000
  O     12.800000    6.620000   13.770000
  H     11.940000    6.870000   14.160000
  H     12.900000    5.700000   13.980000
  O      7.590000    5.780000    7.140000
  H      7.090000    5.950000    6.280000
  H      8.420000    5.400000    6.960000
  O     13.030000   15.230000   12.630000
  H     12.200000   15.560000   12.270000
  H     13.610000   15.880000   12.220000
  O     14.880000   14.290000    9.030000
  H     15.720000   14.340000    8.520000
  H     14.370000   13.470000    8.750000
  O     10.090000    7.660000    5.630000
  H      9.640000    8.220000    6.340000
  H      9.850000    6.720000    5.790000
  O     13.230000   16.530000    6.760000
  H     13.040000   16.270000    7.620000
  H     14.180000   16.350000    6.690000
  O     15.310000   13.960000   14.020000
  H     15.940000   13.270000   14.330000
  H     15.030000   13.710000   13.150000
  O      8.400000   13.930000   12.650000
  H      8.890000   13.980000   13.440000
  H      7.480000   13.930000   12.860000
  O     10.440000    8.930000   15.770000
  H      9.700000    9.510000   16.010000
  H     10.090000    8.010000   15.720000
  O     10.010000    7.710000    9.890000
  H     10.500000    8.170000   10.570000
  H      9.850000    6.840000   10.340000
  O     11.710000   18.410000   10.250000
  H     11.120000   17.610000   10.390000
  H     11.120000   18.920000    9.730000
  O     11.190000   13.960000    3.830000
  H     11.280000   14.810000    3.380000
  H     11.640000   14.110000    4.630000
  O     12.660000   11.880000   17.280000
  H     12.510000   11.960000   16.300000
  H     11.960000   12.320000   17.810000
  O     10.730000   16.180000   11.630000
  H     10.150000   16.510000   12.410000
  H     10.160000   15.650000   11.070000
  O     11.820000   15.860000   15.170000
  H     12.460000   15.550000   15.820000
  H     12.260000   15.760000   14.320000
  O     14.720000    7.640000   12.140000
  H     14.670000    8.650000   12.130000
  H     14.160000    7.280000   12.840000
  O     11.980000    8.530000    8.230000
  H     12.020000    8.030000    7.360000
  H     11.300000    8.040000    8.750000
  O      9.500000   10.690000    5.280000
  H      9.760000   10.790000    4.290000
  H      8.660000   11.160000    5.320000
  O      9.950000   17.470000    7.990000
  H      9.300000   17.620000    7.300000
  H     10.230000   16.540000    8.110000
  O     14.550000   10.620000   14.480000
  H     15.360000   11.060000   14.650000
  H     14.700000    9.700000   14.610000
  O      6.890000   10.670000    7.760000
  H      6.340000   10.520000    6.970000
  H      7.500000    9.920000    7.690000
  O      9.740000   13.550000   15.300000
  H     10.680000   13.320000   15.040000
  H      9.530000   12.760000   15.810000
  O     14.270000   11.090000    5.450000
  H     13.500000   11.200000    5.970000
  H     14.670000   11.980000    5.290000
  Q     12.460000    2.050000    5.640000
  Q     12.730000    3.040000    6.630000
  Q     12.390000    2.340000    6.360000
  Q      5.320000   12.010000   10.070000
  Q      5.550000   10.800000    9.030000
  Q      5.150000   11.250000    9.650000
  Q      8.200000   19.440000    5.300000
  Q      8.040000   20.510000    6.460000
  Q      7.950000   19.740000    6.090000
  Q     15.230000   16.150000   14.030000
  Q     15.540000   17.150000   15.130000
  Q     15.130000   16.850000   14.460000
  Q      7.210000    8.990000   18.660000
  Q      6.160000    7.970000   18.180000
  Q      6.770000    8.570000   18.110000
  Q      6.220000    8.130000    5.110000
  Q      6.330000    6.920000    4.130000
  Q      6.120000    7.300000    4.870000
  Q      9.860000    0.750000   16.010000
  Q     10.500000   -0.490000   15.540000
  Q     10.470000    0.330000   15.600000
  Q      1.260000    5.200000   13.580000
  Q      2.760000    5.880000   13.580000
  Q      1.900000    5.810000   13.380000
  Q     12.650000    3.550000   14.380000
  Q     13.290000    4.430000   15.590000
  Q     13.240000    4.060000   14.810000
  Q     14.940000   15.920000   17.830000
  Q     16.570000   15.950000   18.150000
  Q     15.700000   16.140000   18.260000
  Q      3.940000    4.010000   17.610000
  Q      5.210000    4.510000   16.850000
  Q      4.790000    4.060000   17.460000
  Q      2.860000   11.290000   14.640000
  Q      3.670000   10.700000   13.450000
  Q      3.550000   11.150000   14.160000
  Q     20.440000    9.900000    6.230000
  Q     21.650000   10.480000    5.660000
  Q     21.050000    9.910000    5.690000
  Q     15.290000   12.850000   18.960000
  Q     14.270000   12.130000   17.920000
  Q     15.040000   12.400000   18.250000
  Q      9.670000    7.400000   21.430000
  Q      9.650000    7.180000   19.910000
  Q      9.320000    7.270000   20.690000
  Q      9.350000    9.690000    1.600000
  Q     10.670000    8.990000    1.760000
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  Q     16.000000   17.500000   17.250000
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  Q      6.780000    1.460000   17.070000
  Q      7.000000    1.600000   16.250000
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  Q     19.350000    8.530000   10.630000
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  Q      8.730000   16.160000    0.510000
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  Q      1.160000    9.890000   11.790000
  Q      1.420000    9.140000   11.480000
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  Q     14.480000    3.110000    9.800000
  Q     14.030000    2.400000    9.760000
  Q     19.930000    7.850000   12.510000
  Q     19.110000    8.980000   12.990000
  Q     19.770000    8.650000   12.600000
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  Q     12.840000    4.300000   17.670000
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  Q     11.410000    1.950000   13.770000
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  Q      7.490000    0.560000   12.450000
  Q      8.230000    1.520000   11.570000
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  Q      9.780000    5.240000   12.300000
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  Q     17.020000    4.680000   18.690000
  Q     16.360000    3.580000   17.820000
  Q     16.800000    4.280000   17.940000
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  Q     15.810000   18.730000   13.500000
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  Q     11.540000   17.640000    5.380000
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  Q     13.570000   19.060000   17.370000
  Q      2.930000   11.340000   17.510000
  Q      3.110000   10.160000   18.480000
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  Q      2.960000    7.800000   15.670000
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  Q      3.800000    7.700000   15.810000
  Q      8.810000    4.850000   18.570000
  Q      9.680000    4.080000   19.410000
  Q      9.020000    4.180000   18.960000
  Q      1.840000   14.210000    7.810000
  Q      1.400000   13.830000    9.150000
  Q      1.380000   13.770000    8.320000
  Q      7.650000    6.830000   17.490000
  Q      8.960000    6.050000   16.940000
  Q      8.140000    6.180000   17.200000
  Q     17.670000    6.270000   15.300000
  Q     17.090000    5.640000   16.610000
  Q     17.260000    6.270000   16.070000
  Q     18.330000   14.930000   11.640000
  Q     18.560000   14.050000   12.710000
  Q     18.540000   14.200000   11.890000
  Q      7.280000   14.700000   18.360000
  Q      7.730000   14.820000   16.970000
  Q      7.140000   14.750000   17.550000
  Q      9.680000   21.700000    6.760000
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  Q      6.470000   10.740000    4.520000
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  Q      7.330000   18.430000   10.050000
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  Q      6.710000    9.670000   21.110000
  Q      8.160000    9.270000   20.780000
  Q      7.410000    9.580000   20.620000
  Q     14.790000   10.680000    0.960000
  Q     14.830000   10.000000   -0.440000
  Q     15.170000   10.440000    0.220000
  Q     15.230000    5.460000    9.020000
  Q     16.460000    4.510000    8.730000
  Q     15.680000    4.720000    9.010000
  Q     15.620000   22.000000   11.650000
  Q     14.640000   21.910000   12.910000
  Q     15.090000   21.600000   12.230000
  Q      3.210000    9.440000    3.600000
  Q      2.890000   10.470000    4.670000
  Q      3.350000    9.920000    4.280000
  Q      6.880000   18.490000   12.580000
  Q      6.200000   19.430000   13.580000
  Q      6.330000   18.690000   13.190000
  Q      9.050000    8.110000    4.280000
  Q      8.100000    9.250000    3.670000
  Q      8.530000    8.480000    3.700000
  Q      5.930000    6.320000   19.990000
  Q      5.450000    5.560000   18.750000
  Q      5.610000    6.240000   19.220000
  Q     12.910000   19.410000    3.320000
  Q     12.470000   19.110000    1.870000
  Q     12.340000   19.370000    2.680000
  Q     16.910000   15.950000    6.920000
  Q     16.710000   17.400000    7.260000
  Q     16.740000   16.740000    6.760000
  Q      8.980000   20.310000    8.840000
  Q      8.850000   20.410000   10.440000
  Q      8.780000   20.060000    9.660000
  Q     11.820000    8.870000   16.600000
  Q     12.930000    9.340000   17.450000
  Q     12.470000    8.760000   17.100000
  Q      9.270000   11.440000   17.650000
  Q      8.030000   11.350000   16.610000
  Q      8.860000   11.310000   16.880000
  Q      4.790000   16.360000    4.550000
  Q      6.310000   16.530000    4.450000
  Q      5.580000   16.320000    4.830000
  Q      2.340000   14.290000   12.950000
  Q      1.710000   15.540000   13.660000
  Q      2.210000   14.870000   13.560000
  Q      7.370000    4.690000   15.940000
  Q      6.390000    4.690000   14.740000
  Q      6.770000    4.360000   15.430000
  Q      8.050000   17.600000   15.440000
  Q      8.320000   17.280000   16.680000
  Q      7.910000   17.700000   16.210000
  Q     15.270000   19.390000    3.220000
  Q     14.980000   18.020000    3.880000
  Q     14.840000   18.850000    3.710000
  Q     19.460000   12.410000   18.360000
  Q     18.120000   12.110000   18.910000
  Q     18.630000   12.360000   18.340000
  Q      5.870000    5.440000   11.540000
  Q      5.020000    4.940000   12.760000
  Q      5.590000    4.850000   12.100000
  Q     21.430000    6.260000   11.550000
  Q     20.360000    5.110000   11.420000
  Q     20.650000    5.910000   11.650000
  Q     20.010000   16.530000    9.890000
  Q     20.810000   16.810000   11.140000
  Q     20.170000   16.910000   10.610000
  Q      5.340000   14.340000    5.790000
  Q      4.480000   13.340000    6.490000
  Q      5.050000   13.550000    5.930000
  Q      8.540000    0.760000   17.990000
  Q      9.100000    2.100000   18.050000
  Q      9.130000    1.290000   18.160000
  Q      3.340000   16.870000   15.870000
  Q      1.820000   17.130000   15.490000
  Q      2.500000   16.990000   16.010000
  Q      5.680000   15.750000   16.170000
  Q      5.550000   16.910000   15.060000
  Q      5.320000   16.210000   15.510000
  Q     16.800000   13.130000   11.290000
  Q     15.670000   13.360000   10.370000
  Q     16.020000   12.980000   11.010000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.711398   18.878364   23.394810
   1 H     1.0000    0     1.008   19.747638   17.990193   25.019974
   2 H     1.0000    0     1.008   22.015309   20.163378   24.150700
   3 C     6.0000    0    12.011   18.708289   20.201172   21.807440
   4 H     1.0000    0     1.008   16.988638   19.142926   21.429494
   5 H     1.0000    0     1.008   18.160268   21.920823   23.035762
   6 C     6.0000    0    12.011   19.917713   21.259419   19.180720
   7 H     1.0000    0     1.008   18.387035   22.525536   18.424830
   8 H     1.0000    0     1.008   20.276761   19.728741   17.706734
   9 C     6.0000    0    12.011   22.279871   22.922378   19.445282
  10 H     1.0000    0     1.008   23.886138   21.864131   20.144481
  11 H     1.0000    0     1.008   21.807440   24.453056   20.730296
  12 O     8.0000    0    15.999   23.054659   23.923933   16.988638
  13 H     1.0000    0     1.008   23.262529   22.506638   15.854802
  14 O     8.0000    0    15.999   22.147590   16.969741   22.185385
  15 H     1.0000    0     1.008   23.338118   16.421720   23.470399
  16 O     8.0000    0    15.999   23.451501   26.229399   11.697405
  17 H     1.0000    0     1.008   22.317666   24.944385   12.339912
  18 H     1.0000    0     1.008   23.300323   27.646693   12.698960
  19 O     8.0000    0    15.999   22.166488   29.177372   16.837460
  20 H     1.0000    0     1.008   22.412152   27.287645   16.931946
  21 H     1.0000    0     1.008   22.790097   29.952159   18.405933
  22 O     8.0000    0    15.999   23.338118   23.678268   27.306543
  23 H     1.0000    0     1.008   24.339673   25.322330   27.457721
  24 H     1.0000    0     1.008   24.566440   22.487741   26.909700
  25 O     8.0000    0    15.999   16.176056   15.722521   14.569788
  26 H     1.0000    0     1.008   17.177611   15.571343   16.119364
  27 H     1.0000    0     1.008   15.476857   13.983973   14.059562
  28 O     8.0000    0    15.999   22.260974   20.616912   13.114699
  29 H     1.0000    0     1.008   22.298768   19.218515   14.286330
  30 H     1.0000    0     1.008   20.616912   20.446837   12.150939
  31 O     8.0000    0    15.999   26.021529   27.533310   31.199378
  32 H     1.0000    0     1.008   26.002632   26.059323   32.276522
  33 H     1.0000    0     1.008   27.382132   27.382132   30.008851
  34 O     8.0000    0    15.999   28.591556   26.304988   10.903720
  35 H     1.0000    0     1.008   26.777419   26.664036   11.054898
  36 H     1.0000    0     1.008   28.931707   27.098673    9.202966
  37 O     8.0000    0    15.999   24.188495   12.509987   26.021529
  38 H     1.0000    0     1.008   22.563330   12.982419   26.758522
  39 H     1.0000    0     1.008   24.377467   10.771439   26.418371
  40 O     8.0000    0    15.999   14.343021   10.922617   13.492645
  41 H     1.0000    0     1.008   13.398158   11.243870   11.867480
  42 H     1.0000    0     1.008   15.911494   10.204521   13.152494
  43 O     8.0000    0    15.999   24.623132   28.780529   23.867241
  44 H     1.0000    0     1.008   23.054659   29.404139   23.186940
  45 H     1.0000    0     1.008   25.719173   30.008851   23.092453
  46 O     8.0000    0    15.999   28.119125   27.004186   17.064227
  47 H     1.0000    0     1.008   29.706495   27.098673   16.100467
  48 H     1.0000    0     1.008   27.155365   25.454611   16.535104
  49 O     8.0000    0    15.999   19.067337   14.475302   10.639158
  50 H     1.0000    0     1.008   18.216960   15.533549   11.980864
  51 H     1.0000    0     1.008   18.613802   12.698960   10.941514
  52 O     8.0000    0    15.999   25.001077   31.237173   12.774549
  53 H     1.0000    0     1.008   24.642029   30.745844   14.399713
  54 H     1.0000    0     1.008   26.796317   30.897022   12.642268
  55 O     8.0000    0    15.999   28.931707   26.380577   26.493960
  56 H     1.0000    0     1.008   30.122235   25.076666   27.079775
  57 H     1.0000    0     1.008   28.402584   25.908145   24.849899
  58 O     8.0000    0    15.999   15.873700   26.323885   23.905036
  59 H     1.0000    0     1.008   16.799665   26.418371   25.397919
  60 H     1.0000    0     1.008   14.135151   26.323885   24.301878
  61 O     8.0000    0    15.999   19.728741   16.875254   29.800981
  62 H     1.0000    0     1.008   18.330343   17.971296   30.254515
  63 H     1.0000    0     1.008   19.067337   15.136706   29.706495
  64 O     8.0000    0    15.999   18.916159   14.569788   18.689391
  65 H     1.0000    0     1.008   19.842124   15.439063   19.974405
  66 H     1.0000    0     1.008   18.613802   12.925727   19.539768
  67 O     8.0000    0    15.999   22.128693   34.789858   19.369693
  68 H     1.0000    0     1.008   21.013755   33.278077   19.634255
  69 H     1.0000    0     1.008   21.013755   35.753618   18.387035
  70 O     8.0000    0    15.999   21.146035   26.380577    7.237651
  71 H     1.0000    0     1.008   21.316111   27.986844    6.387274
  72 H     1.0000    0     1.008   21.996412   26.664036    8.749432
  73 O     8.0000    0    15.999   23.923933   22.449946   32.654468
  74 H     1.0000    0     1.008   23.640474   22.601125   30.802536
  75 H     1.0000    0     1.008   22.601125   23.281426   33.656022
  76 O     8.0000    0    15.999   20.276761   30.575769   21.977515
  77 H     1.0000    0     1.008   19.180720   31.199378   23.451501
  78 H     1.0000    0     1.008   19.199618   29.574214   20.919268
  79 O     8.0000    0    15.999   22.336563   29.971056   28.667145
  80 H     1.0000    0     1.008   23.545988   29.385241   29.895467
  81 H     1.0000    0     1.008   23.168042   29.782084   27.060878
  82 O     8.0000    0    15.999   27.816769   14.437508   22.941275
  83 H     1.0000    0     1.008   27.722282   16.346131   22.922378
  84 H     1.0000    0     1.008   26.758522   13.757206   24.264084
  85 O     8.0000    0    15.999   22.638919   16.119364   15.552446
  86 H     1.0000    0     1.008   22.714508   15.174501   13.908384
  87 H     1.0000    0     1.008   21.353905   15.193398   16.535104
  88 O     8.0000    0    15.999   17.952398   20.201172    9.977754
  89 H     1.0000    0     1.008   18.443727   20.390145    8.106925
  90 H     1.0000    0     1.008   16.365028   21.089344   10.053343
  91 O     8.0000    0    15.999   18.802775   33.013516   15.098912
  92 H     1.0000    0     1.008   17.574453   33.296974   13.795001
  93 H     1.0000    0     1.008   19.331898   31.256070   15.325679
  94 O     8.0000    0    15.999   27.495515   20.068892   27.363234
  95 H     1.0000    0     1.008   29.026193   20.900371   27.684488
  96 H     1.0000    0     1.008   27.778974   18.330343   27.608899
  97 O     8.0000    0    15.999   13.020213   20.163378   14.664275
  98 H     1.0000    0     1.008   11.980864   19.879919   13.171391
  99 H     1.0000    0     1.008   14.172946   18.746083   14.531994
 100 O     8.0000    0    15.999   18.405933   25.605789   28.912810
 101 H     1.0000    0     1.008   20.182275   25.171152   28.421481
 102 H     1.0000    0     1.008   18.009090   24.112905   29.876570
 103 O     8.0000    0    15.999   26.966392   20.957063   10.299007
 104 H     1.0000    0     1.008   25.511303   21.164933   11.281665
 105 H     1.0000    0     1.008   27.722282   22.638919    9.996651
 106 Q     0.6645    0     0.000   23.545988    3.873939   10.658055
 107 Q     0.6645    0     0.000   24.056214    5.744767   12.528884
 108 Q    -1.3290    0     0.000   23.413707    4.421959   12.018658
 109 Q     0.6645    0     0.000   10.053343   22.695611   19.029542
 110 Q     0.6645    0     0.000   10.487980   20.409042   17.064227
 111 Q    -1.3290    0     0.000    9.732090   21.259419   18.235857
 112 Q     0.6645    0     0.000   15.495754   36.736276   10.015549
 113 Q     0.6645    0     0.000   15.193398   38.758283   12.207631
 114 Q    -1.3290    0     0.000   15.023323   37.303194   11.508432
 115 Q     0.6645    0     0.000   28.780529   30.519077   26.512858
 116 Q     0.6645    0     0.000   29.366344   32.408803   28.591556
 117 Q    -1.3290    0     0.000   28.591556   31.841885   27.325440
 118 Q     0.6645    0     0.000   13.624925   16.988638   35.262290
 119 Q     0.6645    0     0.000   11.640713   15.061117   34.355221
 120 Q    -1.3290    0     0.000   12.793446   16.194953   34.222940
 121 Q     0.6645    0     0.000   11.754097   15.363473    9.656501
 122 Q     0.6645    0     0.000   11.961966   13.076905    7.804569
 123 Q    -1.3290    0     0.000   11.565124   13.795001    9.202966
 124 Q     0.6645    0     0.000   18.632700    1.417295   30.254515
 125 Q     0.6645    0     0.000   19.842124   -0.925966   29.366344
 126 Q    -1.3290    0     0.000   19.785433    0.623610   29.479728
 127 Q     0.6645    0     0.000    2.381055    9.826576   25.662481
 128 Q     0.6645    0     0.000    5.215644   11.111590   25.662481
 129 Q    -1.3290    0     0.000    3.590480   10.979309   25.284536
 130 Q     0.6645    0     0.000   23.905036    6.708528   27.174262
 131 Q     0.6645    0     0.000   25.114460    8.371487   29.460830
 132 Q    -1.3290    0     0.000   25.019974    7.672288   27.986844
 133 Q     0.6645    0     0.000   28.232508   30.084440   33.693817
 134 Q     0.6645    0     0.000   31.312762   30.141132   34.298529
 135 Q    -1.3290    0     0.000   29.668700   30.500180   34.506399
 136 Q     0.6645    0     0.000    7.445521    7.577802   33.278077
 137 Q     0.6645    0     0.000    9.845473    8.522665   31.841885
 138 Q    -1.3290    0     0.000    9.051788    7.672288   32.994618
 139 Q     0.6645    0     0.000    5.404617   21.335008   27.665591
 140 Q     0.6645    0     0.000    6.935295   20.220070   25.416817
 141 Q    -1.3290    0     0.000    6.708528   21.070446   26.758522
 142 Q     0.6645    0     0.000   38.626002   18.708289   11.772994
 143 Q     0.6645    0     0.000   40.912571   19.804330   10.695850
 144 Q    -1.3290    0     0.000   39.778735   18.727186   10.752542
 145 Q     0.6645    0     0.000   28.893913   24.282981   35.829207
 146 Q     0.6645    0     0.000   26.966392   22.922378   33.863892
 147 Q    -1.3290    0     0.000   28.421481   23.432604   34.487502
 148 Q     0.6645    0     0.000   18.273652   13.983973   40.496831
 149 Q     0.6645    0     0.000   18.235857   13.568234   37.624447
 150 Q    -1.3290    0     0.000   17.612248   13.738309   39.098434
 151 Q     0.6645    0     0.000   17.668939   18.311446    3.023562
 152 Q     0.6645    0     0.000   20.163378   16.988638    3.325918
 153 Q    -1.3290    0     0.000   19.010645   17.744528    2.513336
 154 Q     0.6645    0     0.000    3.061356   16.081569   15.439063
 155 Q     0.6645    0     0.000    0.793685   17.914604   15.571343
 156 Q    -1.3290    0     0.000    1.833034   16.856357   16.138261
 157 Q     0.6645    0     0.000   31.936372   35.621338   32.559981
 158 Q     0.6645    0     0.000   30.235618   33.070207   32.597776
 159 Q    -1.3290    0     0.000   30.764741   34.525296   32.030858
 160 Q     0.6645    0     0.000   12.925727    4.308576   29.687598
 161 Q     0.6645    0     0.000   12.812343    2.759000   32.257625
 162 Q    -1.3290    0     0.000   13.228083    3.023562   30.708050
 163 Q     0.6645    0     0.000   29.045091    0.283459   29.612009
 164 Q     0.6645    0     0.000   30.651358    2.135391   28.289200
 165 Q    -1.3290    0     0.000   30.349002    1.096041   29.460830
 166 Q     0.6645    0     0.000   25.360125   14.683172   17.366583
 167 Q     0.6645    0     0.000   26.550652   13.662720   19.615357
 168 Q    -1.3290    0     0.000   26.210501   13.643823   18.122474
 169 Q     0.6645    0     0.000   27.778974   28.629351    5.499103
 170 Q     0.6645    0     0.000   29.404139   30.651358    5.461309
 171 Q    -1.3290    0     0.000   28.251406   29.876570    6.066021
 172 Q     0.6645    0     0.000   36.906351   14.002871   18.273652
 173 Q     0.6645    0     0.000   36.566201   16.119364   20.087789
 174 Q    -1.3290    0     0.000   36.301639   15.363473   18.746083
 175 Q     0.6645    0     0.000   16.497309   30.537974    0.963760
 176 Q     0.6645    0     0.000   19.067337   30.443488    2.437747
 177 Q    -1.3290    0     0.000   17.839015   29.838776    1.606267
 178 Q     0.6645    0     0.000    2.192082   16.591795   20.427940
 179 Q     0.6645    0     0.000    2.192082   18.689391   22.279871
 180 Q    -1.3290    0     0.000    2.683411   17.272097   21.694056
 181 Q     0.6645    0     0.000   26.701830    3.307021   17.517761
 182 Q     0.6645    0     0.000   27.363234    5.877048   18.519316
 183 Q    -1.3290    0     0.000   26.512858    4.535343   18.443727
 184 Q     0.6645    0     0.000   37.662242   14.834350   23.640474
 185 Q     0.6645    0     0.000   36.112666   16.969741   24.547542
 186 Q    -1.3290    0     0.000   37.359886   16.346131   23.810549
 187 Q     0.6645    0     0.000   20.692501   23.413707    5.839254
 188 Q     0.6645    0     0.000   19.974405   22.072001    3.269226
 189 Q    -1.3290    0     0.000   20.409042   22.166488    4.894391
 190 Q     0.6645    0     0.000   31.142687   26.210501   12.680062
 191 Q     0.6645    0     0.000   32.730057   24.944385   14.664275
 192 Q    -1.3290    0     0.000   32.257625   26.191604   13.795001
 193 Q     0.6645    0     0.000   30.897022   13.284775    6.916398
 194 Q     0.6645    0     0.000   30.197824   13.530439    4.025117
 195 Q    -1.3290    0     0.000   29.933262   13.152494    5.555795
 196 Q     0.6645    0     0.000    5.763665   26.078221   20.484631
 197 Q     0.6645    0     0.000    3.080254   25.019974   21.335008
 198 Q    -1.3290    0     0.000    4.157397   26.116015   20.730296
 199 Q     0.6645    0     0.000   16.251645   26.890803    4.119603
 200 Q     0.6645    0     0.000   13.209186   26.947495    3.855041
 201 Q    -1.3290    0     0.000   14.664275   26.796317    4.629829
 202 Q     0.6645    0     0.000   23.186940   10.979309   33.674920
 203 Q     0.6645    0     0.000   24.264084    8.125822   33.391461
 204 Q    -1.3290    0     0.000   23.772755    9.656501   32.956824
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 445 Q     0.6645    0     0.000   31.596221   16.591795   26.909700
 446 Q     0.6645    0     0.000   33.618228   18.576008   27.778974
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 451 Q     0.6645    0     0.000   19.294104   10.733644   28.515967
 452 Q     0.6645    0     0.000   21.146035   10.620261   30.745844
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 455 Q     0.6645    0     0.000   23.942830   16.837460    5.650281
 456 Q    -1.3290    0     0.000   22.865686   15.873700    6.443966
 457 Q     0.6645    0     0.000   19.275207   30.632461   33.240283
 458 Q     0.6645    0     0.000   19.010645   28.648248   31.104892
 459 Q    -1.3290    0     0.000   18.462624   29.668700   32.219831
 460 Q     0.6645    0     0.000   24.585337   13.738309   39.476379
 461 Q     0.6645    0     0.000   25.303433   10.752542   39.948810
 462 Q    -1.3290    0     0.000   24.358570   12.132042   39.816530
 463 Q     0.6645    0     0.000   34.033968   14.739864    8.825021
 464 Q     0.6645    0     0.000   32.919029   12.680062   10.809233
 465 Q    -1.3290    0     0.000   33.315872   13.341467    9.354144
 466 Q     0.6645    0     0.000   35.507954   28.742734   27.571104
 467 Q     0.6645    0     0.000   34.563091   26.342782   28.742734
 468 Q    -1.3290    0     0.000   35.413468   27.136467   27.703385
 469 Q     0.6645    0     0.000   17.725631   27.571104   35.848105
 470 Q     0.6645    0     0.000   17.423275   28.421481   38.682694
 471 Q    -1.3290    0     0.000   16.988638   27.986844   37.227605
 472 Q     0.6645    0     0.000   23.640474    2.022007   20.786987
 473 Q     0.6645    0     0.000   21.013755    2.570028   19.785433
 474 Q    -1.3290    0     0.000   22.090899    2.154288   20.862577
 475 Q     0.6645    0     0.000    1.511781   14.437508   29.366344
 476 Q     0.6645    0     0.000    2.399952   14.399713   26.777419
 477 Q    -1.3290    0     0.000    2.305466   15.004426   28.232508
 478 Q     0.6645    0     0.000    7.048678   30.160029   23.470399
 479 Q     0.6645    0     0.000    9.297453   32.068652   23.016864
 480 Q    -1.3290    0     0.000    8.258103   30.859228   22.676714
 481 Q     0.6645    0     0.000   19.464179   31.558426   27.495515
 482 Q     0.6645    0     0.000   19.218515   34.052865   26.040426
 483 Q    -1.3290    0     0.000   18.670494   32.692262   26.720728
 484 Q     0.6645    0     0.000   14.267432   24.925488    8.314795
 485 Q     0.6645    0     0.000   12.453295   24.112905   10.336802
 486 Q    -1.3290    0     0.000   13.832795   23.999522    9.505322
 487 Q     0.6645    0     0.000   22.204282   12.661165   36.755173
 488 Q     0.6645    0     0.000   21.864131   14.588686   34.657577
 489 Q    -1.3290    0     0.000   21.429494   13.379261   35.564646
 490 Q     0.6645    0     0.000   39.551968   26.456166   11.073795
 491 Q     0.6645    0     0.000   40.156680   25.001077   13.473747
 492 Q    -1.3290    0     0.000   39.419687   25.208947   12.037555
 493 Q     0.6645    0     0.000   33.353666   36.207153   19.180720
 494 Q     0.6645    0     0.000   32.937927   37.057529   22.015309
 495 Q    -1.3290    0     0.000   33.712714   37.019735   20.541323
 496 Q     0.6645    0     0.000   21.410597   26.739625   38.323646
 497 Q     0.6645    0     0.000   22.468844   28.515967   36.055975
 498 Q    -1.3290    0     0.000   21.656261   27.230954   36.736276
 499 Q     0.6645    0     0.000   12.642268   24.642029   16.837460
 500 Q     0.6645    0     0.000   14.059562   23.923933   14.456405
 501 Q    -1.3290    0     0.000   13.606028   24.906590   15.571343
 502 Q     0.6645    0     0.000   11.810788   24.339673   32.748954
 503 Q     0.6645    0     0.000   10.941514   21.486186   33.221385
 504 Q    -1.3290    0     0.000   11.716302   22.695611   32.503290
 505 Q     0.6645    0     0.000   30.613563   17.026432   17.650042
 506 Q     0.6645    0     0.000   33.391461   16.686282   16.591795
 507 Q    -1.3290    0     0.000   31.766296   16.724076   16.535104
 508 Q     0.6645    0     0.000   -0.415740   22.544433   21.448392
 509 Q     0.6645    0     0.000    0.944863   21.807440   24.018419
 510 Q    -1.3290    0     0.000    0.831479   22.279871   22.431049
 511 Q     0.6645    0     0.000   23.999522    7.067576   19.275207
 512 Q     0.6645    0     0.000   24.131803    9.902165   18.065782
 513 Q    -1.3290    0     0.000   23.508193    8.579357   18.821672
 514 Q     0.6645    0     0.000   35.507954    6.519555   17.895706
 515 Q     0.6645    0     0.000   34.185146    5.971535   15.250090
 516 Q    -1.3290    0     0.000   34.355221    6.595144   16.799665
 517 Q     0.6645    0     0.000   26.078221    9.996651   12.925727
 518 Q     0.6645    0     0.000   27.193159    7.861261   14.456405
 519 Q    -1.3290    0     0.000   26.078221    8.579357   13.549336
 520 Q     0.6645    0     0.000    6.708528   21.467289   16.535104
 521 Q     0.6645    0     0.000    4.346370   23.016864   15.779213
 522 Q    -1.3290    0     0.000    5.480206   21.920823   15.571343
 523 Q     0.6645    0     0.000    6.273891   17.215405   21.996412
 524 Q     0.6645    0     0.000    8.277000   18.746083   20.919268
 525 Q    -1.3290    0     0.000    7.615596   17.933501   22.090899
 526 Q     0.6645    0     0.000   21.183830   12.566679    4.176295
 527 Q     0.6645    0     0.000   21.901926   11.527329    1.644062
 528 Q    -1.3290    0     0.000   20.957063   11.716302    2.891281
 529 Q     0.6645    0     0.000   34.071762   32.635570   10.544672
 530 Q     0.6645    0     0.000   35.394570   32.597776    7.993542
 531 Q    -1.3290    0     0.000   35.318981   32.805646    9.543117
 532 Q     0.6645    0     0.000   31.274968   23.375912   31.142687
 533 Q     0.6645    0     0.000   33.372564   22.676714   29.234063
 534 Q    -1.3290    0     0.000   31.898577   23.186940   29.706495
 535 Q     0.6645    0     0.000   10.487980   31.804091   16.062672
 536 Q     0.6645    0     0.000    9.675398   30.594666   18.689391
 537 Q    -1.3290    0     0.000    9.675398   30.745844   17.083124
 538 Q     0.6645    0     0.000   14.135151   13.568234   24.207392
 539 Q     0.6645    0     0.000   13.379261   14.531994   26.928597
 540 Q    -1.3290    0     0.000   14.135151   13.606028   25.832556
 541 Q     0.6645    0     0.000   18.103576    6.803014   25.983734
 542 Q     0.6645    0     0.000   16.005980    8.806124   26.153810
 543 Q    -1.3290    0     0.000   17.442172    8.239206   26.361680
 544 Q     0.6645    0     0.000   37.378783   20.711398   15.949289
 545 Q     0.6645    0     0.000   37.567756   17.744528   16.402823
 546 Q    -1.3290    0     0.000   37.718934   19.161823   15.533549
 547 Q     0.6645    0     0.000   33.334769   33.278077   29.007296
 548 Q     0.6645    0     0.000   33.334769   31.822988   26.664036
 549 Q    -1.3290    0     0.000   33.599331   32.049755   28.156919
 550 Q     0.6645    0     0.000   31.690707   30.481283   22.034207
 551 Q     0.6645    0     0.000   34.600886   31.766296   22.336563
 552 Q    -1.3290    0     0.000   33.183591   30.991509   22.733405
 553 Q     0.6645    0     0.000   32.314317   21.051549   17.309891
 554 Q     0.6645    0     0.000   32.692262   20.768090   14.380816
 555 Q    -1.3290    0     0.000   32.654468   21.542878   15.817008
 556 Q     0.6645    0     0.000    9.278555   37.529961   19.331898
 557 Q     0.6645    0     0.000    9.637603   34.581988   19.388590
 558 Q    -1.3290    0     0.000    8.843918   36.018180   19.426385
 559 Q     0.6645    0     0.000    5.650281   28.837221   11.735199
 560 Q     0.6645    0     0.000    7.445521   29.234063   14.172946
 561 Q    -1.3290    0     0.000    6.273891   28.572659   13.265877
 562 Q     0.6645    0     0.000   36.528406    8.295898   32.635570
 563 Q     0.6645    0     0.000   35.696927   11.073795   32.748954
 564 Q    -1.3290    0     0.000   36.698482    9.921062   32.654468
 565 Q     0.6645    0     0.000    7.388829    8.125822   27.778974
 566 Q     0.6645    0     0.000    7.691185   10.922617   28.440378
 567 Q    -1.3290    0     0.000    7.842363    9.618706   27.514413
 568 Q     0.6645    0     0.000   28.119125   37.322091   10.299007
 569 Q     0.6645    0     0.000   28.194714   36.585098   13.152494
 570 Q    -1.3290    0     0.000   27.703385   37.397680   11.848583
 571 Q     0.6645    0     0.000   28.629351   18.330343   11.017103
 572 Q     0.6645    0     0.000   30.178926   17.139816   13.209186
 573 Q    -1.3290    0     0.000   29.517522   17.177611   11.772994
 574 Q     0.6645    0     0.000   10.280110   18.783878   28.081330
 575 Q     0.6645    0     0.000   11.527329   17.517761   30.349002
 576 Q    -1.3290    0     0.000   11.017103   17.612248   28.818324
 577 Q     0.6645    0     0.000   27.212056   37.397680   21.410597
 578 Q     0.6645    0     0.000   25.265638   35.602440   20.068892
 579 Q    -1.3290    0     0.000   26.682933   36.282742   20.371248
 580 Q     0.6645    0     0.000   12.680062   18.273652   39.892119
 581 Q     0.6645    0     0.000   15.420165   17.517761   39.268509
 582 Q    -1.3290    0     0.000   14.002871   18.103576   38.966153
 583 Q     0.6645    0     0.000   27.949050   20.182275    1.814137
 584 Q     0.6645    0     0.000   28.024639   18.897261   -0.831479
 585 Q    -1.3290    0     0.000   28.667145   19.728741    0.415740
 586 Q     0.6645    0     0.000   28.780529   10.317905   17.045330
 587 Q     0.6645    0     0.000   31.104892    8.522665   16.497309
 588 Q    -1.3290    0     0.000   29.630906    8.919507   17.026432
 589 Q     0.6645    0     0.000   29.517522   41.573975   22.015309
 590 Q     0.6645    0     0.000   27.665591   41.403900   24.396364
 591 Q    -1.3290    0     0.000   28.515967   40.818084   23.111351
 592 Q     0.6645    0     0.000    6.066021   17.839015    6.803014
 593 Q     0.6645    0     0.000    5.461309   19.785433    8.825021
 594 Q    -1.3290    0     0.000    6.330583   18.746083    8.088028
 595 Q     0.6645    0     0.000   13.001316   34.941036   23.772755
 596 Q     0.6645    0     0.000   11.716302   36.717379   25.662481
 597 Q    -1.3290    0     0.000   11.961966   35.318981   24.925488
 598 Q     0.6645    0     0.000   17.102022   15.325679    8.088028
 599 Q     0.6645    0     0.000   15.306782   17.479967    6.935295
 600 Q    -1.3290    0     0.000   16.119364   16.024878    6.991987
 601 Q     0.6645    0     0.000   11.206076   11.943069   37.775625
 602 Q     0.6645    0     0.000   10.299007   10.506877   35.432365
 603 Q    -1.3290    0     0.000   10.601364   11.791891   36.320536
 604 Q     0.6645    0     0.000   24.396364   36.679584    6.273891
 605 Q     0.6645    0     0.000   23.564885   36.112666    3.533788
 606 Q    -1.3290    0     0.000   23.319220   36.603995    5.064466
 607 Q     0.6645    0     0.000   31.955269   30.141132   13.076905
 608 Q     0.6645    0     0.000   31.577324   32.881235   13.719412
 609 Q    -1.3290    0     0.000   31.634015   31.634015   12.774549
 610 Q     0.6645    0     0.000   16.969741   38.380338   16.705179
 611 Q     0.6645    0     0.000   16.724076   38.569310   19.728741
 612 Q    -1.3290    0     0.000   16.591795   37.907906   18.254754
 613 Q     0.6645    0     0.000   22.336563   16.761871   31.369454
 614 Q     0.6645    0     0.000   24.434159   17.650042   32.975721
 615 Q    -1.3290    0     0.000   23.564885   16.554001   32.314317
 616 Q     0.6645    0     0.000   17.517761   21.618467   33.353666
 617 Q     0.6645    0     0.000   15.174501   21.448392   31.388351
 618 Q    -1.3290    0     0.000   16.742974   21.372803   31.898577
 619 Q     0.6645    0     0.000    9.051788   30.915920    8.598254
 620 Q     0.6645    0     0.000   11.924172   31.237173    8.409281
 621 Q    -1.3290    0     0.000   10.544672   30.840331    9.127377
 622 Q     0.6645    0     0.000    4.421959   27.004186   24.471953
 623 Q     0.6645    0     0.000    3.231432   29.366344   25.813659
 624 Q    -1.3290    0     0.000    4.176295   28.100228   25.624686
 625 Q     0.6645    0     0.000   13.927282    8.862816   30.122235
 626 Q     0.6645    0     0.000   12.075350    8.862816   27.854563
 627 Q    -1.3290    0     0.000   12.793446    8.239206   29.158474
 628 Q     0.6645    0     0.000   15.212295   33.259180   29.177372
 629 Q     0.6645    0     0.000   15.722521   32.654468   31.520632
 630 Q    -1.3290    0     0.000   14.947734   33.448153   30.632461
 631 Q     0.6645    0     0.000   28.856118   36.641790    6.084918
 632 Q     0.6645    0     0.000   28.308097   34.052865    7.332137
 633 Q    -1.3290    0     0.000   28.043536   35.621338    7.010884
 634 Q     0.6645    0     0.000   36.774071   23.451501   34.695372
 635 Q     0.6645    0     0.000   34.241838   22.884583   35.734721
 636 Q    -1.3290    0     0.000   35.205598   23.357015   34.657577
 637 Q     0.6645    0     0.000   11.092692   10.280110   21.807440
 638 Q     0.6645    0     0.000    9.486425    9.335247   24.112905
 639 Q    -1.3290    0     0.000   10.563569    9.165172   22.865686
 640 Q     0.6645    0     0.000   40.496831   11.829686   21.826337
 641 Q     0.6645    0     0.000   38.474824    9.656501   21.580672
 642 Q    -1.3290    0     0.000   39.022845   11.168281   22.015309
 643 Q     0.6645    0     0.000   37.813420   31.237173   18.689391
 644 Q     0.6645    0     0.000   39.325201   31.766296   21.051549
 645 Q    -1.3290    0     0.000   38.115776   31.955269   20.049994
 646 Q     0.6645    0     0.000   10.091138   27.098673   10.941514
 647 Q     0.6645    0     0.000    8.465973   25.208947   12.264323
 648 Q    -1.3290    0     0.000    9.543117   25.605789   11.206076
 649 Q     0.6645    0     0.000   16.138261    1.436192   33.996173
 650 Q     0.6645    0     0.000   17.196508    3.968425   34.109557
 651 Q    -1.3290    0     0.000   17.253200    2.437747   34.317427
 652 Q     0.6645    0     0.000    6.311685   31.879680   29.989954
 653 Q     0.6645    0     0.000    3.439302   32.371009   29.271858
 654 Q    -1.3290    0     0.000    4.724315   32.106447   30.254515
 655 Q     0.6645    0     0.000   10.733644   29.763187   30.556872
 656 Q     0.6645    0     0.000   10.487980   31.955269   28.459276
 657 Q    -1.3290    0     0.000   10.053343   30.632461   29.309652
 658 Q     0.6645    0     0.000   31.747399   24.812104   21.335008
 659 Q     0.6645    0     0.000   29.612009   25.246741   19.596460
 660 Q    -1.3290    0     0.000   30.273413   24.528645   20.805885

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.104807675571     0.00000000     0.00000000
 H      1   2   0     1.048093507279   106.42914648     0.00000000
 C      1   2   3     1.522891985664   107.67367629   240.04075254
 H      4   1   2     1.087060255920   116.57468338   314.58610288
 H      4   1   2     1.155292170838   103.08773088    71.95405795
 C      4   1   2     1.629509128541   110.79946890   187.19184861
 H      7   4   1     1.124722187920   103.01675077   191.88677798
 H      7   4   1     1.140438512152   113.87650121    75.85424152
 C      7   4   1     1.535089573934   116.04179637   307.34289885
 H     10   7   4     1.083051245325   111.95118089    67.04712822
 H     10   7   4     1.086738238952   107.27867606   305.51292726
 O     10   7   4     1.462532050931   110.79025641   184.79488143
 H     13  10   7     0.966747123089   107.60338489   305.38613963
 O      1   2   3     1.416792151305   107.21660239   113.50998264
 H     15   1   2     0.971287804927   104.15402139   298.71175915
 O     14  13  10     2.954809638538    87.06026335   167.24006489
 H     17  14  13     0.968504001024    41.37052074   250.72913765
 H     17  14  13     0.921845974119    96.39729228     1.41509742
 O     19  17  14     2.410850472344   144.80672596   344.46347096
 H     20  19  17     1.009653405877    71.34749689    15.12798978
 H     20  19  17     0.982802116400   145.46264064   112.04265985
 O      3   1   2     2.595862091869   152.61442612   316.98920055
 H     23   3   1     1.021861047305   143.15573148   219.40275324
 H     23   3   1     0.929247006990    63.73377724   142.52124239
 O      9   7   4     3.458164252895   131.23756380    62.78434491
 H     26   9   7     0.979642792042    46.27303845   266.69949613
 H     26   9   7     1.027715914054   154.26518353   240.31206399
 O     14  13  10     1.839402076763   151.42952794   110.18738584
 H     29  14  13     0.965608616366    84.52060170   233.63676721
 H     29  14  13     1.012472221841   133.86788369   340.39575117
 O     24  23   3     2.466049472334   130.84225195   198.39984818
 H     32  24  23     0.966126285741    94.98672578    21.04235366
 H     32  24  23     0.960052081921    72.79745227   129.54063671
 O     17  14  13     2.752526112501    99.01775084   101.93072444
 H     35  17  14     0.981885940423    12.63665585   209.41814145
 H     35  17  14     1.009356230476   108.56174991   163.44347522
 O     16  15   1     2.511951432652   137.60334818   113.45211798
 H     38  16  15     0.976831612920    81.13831389   292.42850134
 H     38  16  15     0.948946784599   159.51007720    40.66627685
 O     28  26   9     1.753396703544   174.40211808    38.25838830
 H     41  28  26     1.009207609959    99.18962315   163.88538996
 H     41  28  26     0.930430008115    96.03781941   275.56798511
 O     24  23   3     2.642233903348   124.25074452    35.91084033
 H     44  24  23     0.963016095400   117.20779861    53.05258361
 H     44  24  23     0.962808392153   143.90007776   214.96043488
 O     21  20  19     3.024533021807   100.30164573    78.43134137
 H     47  21  20     0.983971544304   146.91775473   282.46513673
 H     47  21  20     1.005435229142    61.80456790   200.32172429
 O     28  26   9     2.636986916919    80.36688215   274.33348732
 H     50  28  26     1.010049503737    41.51084424   351.30264015
 H     50  28  26     0.983259884263    67.55352442   156.72288940
 O     19  17  14     2.102760090928   135.14772485   138.35440510
 H     53  19  17     0.918313671901    70.93942099   213.23983813
 H     53  19  17     0.969432823872   104.49431578   311.79123756
 O     34  32  24     2.100690362714   153.48226040     4.65164685
 H     56  34  32     0.984428768373    98.50092698   243.15020612
 H     56  34  32     0.947523086790   139.83569929    12.71270088
 O      6   4   1     2.665445553749   154.10554748   169.97796848
 H     59   6   4     0.930967238951    87.38996052   190.76398008
 H     59   6   4     0.943663075467   118.74941134    80.56586686
 O      2   1   3     2.597903000499   148.92151834   339.58055792
 H     62   2   1     0.970360757657    96.20329412   112.66281851
 H     62   2   1     0.985596266227    99.43644132   221.54574059
 O     27  26   9     1.725369525638   166.74257435   206.62461536
 H     65  27  26     0.956085770211   133.32258712   172.72653309
 H     65  27  26     0.992471662064   122.73193758   327.33870457
 O     22  20  19     2.633666645572   121.62934525   102.38897550
 H     68  22  20     1.003842617147    47.96904177    84.47314451
 H     68  22  20     0.937336652436   120.33782507    12.38375966
 O     17  14  13     2.657893903074   131.73094772   226.85842815
 H     71  17  14     0.965971014058   113.41321055   168.96673473
 H     71  17  14     0.930053761887    11.18873771   160.43645353
 O     33  32  24     2.213165154253   139.04422208   333.01869928
 H     74  33  32     0.994635611669    85.21043324    27.07202722
 H     74  33  32     0.982089608946    90.93848451   274.22712416
 O     45  44  24     1.718982257035   178.89548454   133.72382069
 H     77  45  44     1.026498904042   108.43513858   279.70444684
 H     77  45  44     0.958853482029   121.76499495   155.61576510
 O     32  24  23     2.694846934429    64.32426244   246.05948642
 H     80  32  24     0.963431367561    14.02541511   162.59298118
 H     80  32  24     0.962340895941    93.36009954   309.15288638
 O     16  15   1     2.607259097213   129.39441095   206.93961824
 H     83  16  15     1.011286309608    63.50687805    85.51613618
 H     83  16  15     0.966022774059    62.95538846   219.49552829
 O     30  29  14     1.780702108720   161.71057651   211.75073806
 H     86  30  29     1.004241006930    97.85194250   347.56315541
 H     86  30  29     0.986356933366   125.88755639   234.30444250
 O     31  29  14     1.824143634695   171.14867873   131.62690581
 H     89  31  29     1.028445428790   113.86130055   358.96972531
 H     89  31  29     0.963379468330   127.80876344   229.32981659
 O     70  68  22     2.549313633118   110.98090441     2.76360741
 H     92  70  68     0.959739548002   135.45012168   179.91753821
 H     92  70  68     0.978621479429   108.99680138     2.87631959
 O     25  23   3     2.024475240649   159.62184782   218.45201120
 H     95  25  23     0.937336652436   112.72615168   291.34773210
 H     95  25  23     0.941169485268   139.15129126    98.55708937
 O     26   9   7     2.883383429237    81.69016582    37.29380926
 H     98  26   9     0.974217634823   100.80286207   152.86588419
 H     98  26   9     0.969278081873     4.87260868    69.16805307
 O     60  59   6     2.089736825536   163.40061135   305.88323539
 H    101  60  59     1.002047903047   101.41122899   104.82091974
 H    101  60  59     0.963483263996   123.44935436   356.08854021
 O     29  14  13     2.907335549949    97.09793873   123.07246635
 H    104  29  14     0.935628131257    10.76656069   320.73047097
 H    104  29  14     0.988787135839   119.02051885   308.34023235
 Q     52  50  28     5.351962256967   135.28313542   211.25800827
 Q    107  52  50     1.425868156598    57.79451176    68.49035982
 Q    107  52  50     0.779358710736    66.77265509    98.60733772
 Q     98  26   9     3.097837955736   131.22402858   286.37814624
 Q    110  98  26     1.612017369633    28.58906391   290.65019380
 Q    111 110  98     0.864233764672    23.11659541   184.92044857
 Q     93  92  70     2.919314988144   147.69083815    32.46179731
 Q    113  93  92     1.586221926466    87.56672163   306.29975290
 Q    114 113  93     0.859011059300    24.62109469   309.16222844
 Q     56  34  32     2.191483515795    74.31090937   107.36987315
 Q    116  56  34     1.518584867566   130.83745687    40.84702619
 Q    116  56  34     0.827586853448   148.43447023    13.41834112
 Q     63  62   2     3.673281911316   127.64451260   148.52107726
 Q    119  63  62     1.540551849176   109.32744733   281.98680145
 Q    119  63  62     0.820060973343    87.26952297   272.44480903
 Q     42  41  28     2.622632265492   133.19863726   342.80502764
 Q    122  42  41     1.560961242312    67.19274125   160.86355827
 Q    123 122  42     0.857962703152    25.56790884    44.22368190
 Q     40  38  16     6.153454314448   143.20964500   269.58373924
 Q    125  40  38     1.472446943017   110.94080343   154.63066310
 Q    126 125  40     0.822739326883    28.54300872     2.83736472
 Q    120 119  63     7.269312209556   155.35198806   308.77441529
 Q    128 120 119     1.646936550083    39.53281955    43.31305655
 Q    129 128 120     0.885720046064    23.51360915   241.72997515
 Q     40  38  16     2.201136070306   167.21809704   293.82837278
 Q    131  40  38     1.627298374607    64.03921584   236.90144017
 Q    132 131  40     0.864754300365    22.36080258   294.94504968
 Q     32  24  23     2.221215883250   162.86166439   162.18244414
 Q    134  32  24     1.661384964420   129.95794317   295.26619995
 Q    135 134  32     0.897273648337    22.50430602   194.41956589
 Q    120 119  63     4.575467189261   160.48444648    99.05147786
 Q    137 120 119     1.562209973083    52.34960188   278.40675858
 Q    137 120 119     0.864580823290    59.63860386   308.10988601
 Q    110  98  26     5.239742360078   145.98275598   331.89952750
 Q    140 110  98     1.555731339274    30.74263478     1.26255588
 Q    141 140 110     0.849117188614    23.91368334    72.33434232
 Q    106 104  29     6.205070507255    92.86248055   140.48801681
 Q    143 106 104     1.457875166124   125.39375395   153.43018777
 Q    143 106 104     0.814739222083   126.27706609   119.10399038
 Q     33  32  24     2.599788452932   135.43532904   143.16863677
 Q    146  33  32     1.624930767756    47.77560278   206.40479935
 Q    146  33  32     0.876983466207    55.41122037   233.45040736
 Q    119  63  62     4.031451351561    97.92551110    38.31265350
 Q    149 119  63     1.535968749682    50.84585043   321.10428250
 Q    149 119  63     0.828854631404    35.97723592   292.64848357
 Q     90  89  31     2.934995741053   144.14544565   135.89248268
 Q    152  90  89     1.502664300501    87.38003750   259.03112107
 Q    152  90  89     0.816700679564   108.61640366   243.97337229
 Q    111 110  98     4.629103584929   111.71882159   205.06808186
 Q    155 111 110     1.544603508995   109.90632430    32.40771685
 Q    156 155 111     0.840297566342    24.37867492   267.37153426
 Q    117 116  56     3.024830573768   164.74460206    65.52189266
 Q    158 117 116     1.622621335987    44.89407008   260.30261244
 Q    159 158 117     0.872525071273    23.58645152   331.28229554
 Q    138 137 120     2.988210166638   112.96646180   156.21784815
 Q    161 138 137     1.589213642026    92.17705926   312.95716802
 Q    162 161 138     0.860464990572    24.61473790   178.91921474
 Q    133 132 131     4.534820834388    99.82850555   267.34867744
 Q    164 133 132     1.474075981759    66.89389018   258.70379574
 Q    164 133 132     0.816945530620    85.65926841   280.12952023
 Q     86  30  29     1.890185176114   129.67343444   100.46137485
 Q    167  86  30     1.450723957202   153.78082537   111.13694495
 Q    168 167  86     0.810308583195    26.92566941   134.58234131
 Q     37  35  17     2.206762334281   153.55856674   351.35539472
 Q    170  37  35     1.372916603440    97.23007691   139.58055186
 Q    170  37  35     0.766876782802    83.01164162   113.51984005
 Q    143 106 104     4.343017384262    96.73847441   317.80659795
 Q    173 143 106     1.486068639061    96.02473575   286.45321404
 Q    173 143 106     0.826619622317    79.70493336   306.78938428
 Q     72  71  17     4.069631432943   124.19767703   202.65390666
 Q    176  72  71     1.568598100216    25.24146566   200.91451842
 Q    177 176  72     0.847643793111    24.36412579    54.30883888
 Q    157 156 155     2.282235745930   116.77410836   162.87973780
 Q    179 157 156     1.480709289496   127.75680217   319.79943877
 Q    179 157 156     0.803803458564   145.94732608   288.95664236
 Q    108 107  52     3.254796460610   111.68057962   158.14209604
 Q    182 108 107     1.500999666889    91.58111411   167.88434590
 Q    182 108 107     0.820121942153    96.77926448   193.18824991
 Q    174 173 143     2.081633973589   107.66673071   210.97912200
 Q    185 174 173     1.476380709709    83.61830414   200.34178473
 Q    185 174 173     0.820792300159    74.11686651   174.39268085
 Q     71  17  14     1.752170083068   114.26145050   325.55678822
 Q    188  71  17     1.580537883127   143.02000648   193.78333674
 Q    188  71  17     0.841486779456   167.99847275   194.07071127
 Q     35  17  14     1.645782488666   136.30212318   321.10836293
 Q    191  35  17     1.502331521336   150.61956519    55.78091771
 Q    191  35  17     0.834445923952   169.79715974   351.16248832
 Q    104  29  14     4.900418349488   119.96248493   130.15136891
 Q    194 104  29     1.579461933698   100.73191288   104.13794224
 Q    195 194 104     0.845990543682    24.74691319   277.68470676
 Q    110  98  26     2.991638347127   146.64669202   202.83304980
 Q    197 110  98     1.591383046284   122.63567961    97.49543111
 Q    197 110  98     0.860116271210   143.38598772    81.78371194
 Q    178 177 176     2.215423210134   104.17922223   237.42022583
 Q    200 178 177     1.616353921640   108.21612610   141.94771756
 Q    201 200 178     0.876013698523    23.39928567   217.59472641
 Q    132 131  40     2.813840791516   135.39219956    91.61568804
 Q    203 132 131     1.620956507745    48.87771089    93.67928703
 Q    203 132 131     0.854692927314    27.68692551    89.92494550
 Q    127 126 125     1.737901032855   128.54117688   208.91478709
 Q    206 127 126     1.695405556202   144.51512928    25.65380643
 Q    206 127 126     0.901221393443   164.90622706    13.96521226
 Q     87  86  30     2.681585351989   159.46850200    61.64196942
 Q    209  87  86     1.522038107276    70.77860851    25.55956224
 Q    209  87  86     0.829517932296    57.67030626    48.98934600
 Q    161 138 137     3.742793074697   140.35088379   101.52701459
 Q    212 161 138     1.497865147468   107.63703885    68.99572850
 Q    212 161 138     0.797558775264   132.76081222    71.81858722
 Q    185 174 173     2.763421791909   120.62978466   319.00651177
 Q    215 185 174     1.476042004822    90.41157415   313.09390369
 Q    216 215 185     0.816945530620    26.40965562   237.82298627
 Q     67  65  27     2.138878210652   146.58063657   124.30039020
 Q    218  67  65     1.624222891108    83.33513529   139.40115311
 Q    218  67  65     0.871033868457    64.26320905   149.12788472
 Q    204 203 132     4.319398106218   103.67948555    92.74314537
 Q    221 204 203     1.550000000000    52.62393268   203.72584187
 Q    222 221 204     0.835463942968    25.91008065   101.84255929
 Q     76  74  33     3.162040480449   125.41575848   218.59079918
 Q    224  76  74     1.466969665671   129.56208077    28.03573748
 Q    224  76  74     0.838629834909    99.73075466    27.58238366
 Q    117 116  56     3.719421998107    99.81042654   158.54877375
 Q    227 117 116     1.557016377563    17.73102091     3.85289583
 Q    228 227 117     0.848528137424    24.05866764   278.95106733
 Q     53  19  17     2.447978758078    95.94111577    92.56010140
 Q    230  53  19     1.480304022828   120.35892276     6.58632538
 Q    230  53  19     0.804611707596   136.23652648   339.27763069
 Q    129 128 120     4.696147357143    84.59001292   141.27129659
 Q    233 129 128     1.492146105447    60.72688919   214.26513067
 Q    233 129 128     0.809938269253    80.39266437   233.96785923
 Q    140 110  98     3.234145945996   102.82780481   124.93367903
 Q    236 140 110     1.573117923107   102.37685432    89.17699643
 Q    237 236 140     0.857263086806    23.77815313   112.10132532
 Q    215 185 174     3.173657196359   161.67905677    71.32159695
 Q    239 215 185     1.600156242371    57.88703463   165.13044302
 Q    239 215 185     0.865621164251    54.79147782   137.73431728
 Q     42  41  28     3.219968943950    96.33912411   255.91303205
 Q    242  42  41     1.468264281388   103.35079882    83.99606066
 Q    242  42  41     0.818657437516   115.91614109    58.69358829
 Q    160 159 158     3.085401108446    91.24089660   227.00869897
 Q    245 160 159     1.485967698168    41.68480950    67.37462782
 Q    246 245 160     0.816945530620    25.52165690   195.64929404
 Q    236 140 110     2.652282036285    57.37227916   198.71065447
 Q    248 236 140     1.538083222716   138.01873343   127.31653868
 Q    249 248 236     0.854458893101    26.02198000    11.26741022
 Q    129 128 120     2.845083478564   110.03911823   327.63850272
 Q    251 129 128     1.613598463063    90.71390334   172.36032632
 Q    251 129 128     0.857438044409    96.32138599   149.72232845
 Q    150 149 119     2.816043323530   126.39099704   252.08971076
 Q    254 150 149     1.433666627916    89.11582057   308.55286677
 Q    254 150 149     0.803181175078   112.40541685   322.51940384
 Q    199 197 110     3.204262785728    87.98303306   276.50279797
 Q    257 199 197     1.460684770921    25.50785487   157.82157401
 Q    257 199 197     0.815659242576    51.76271770   141.87471962
 Q    120 119  63     1.998949724230    88.68818829    45.09368911
 Q    260 120 119     1.620802270482   173.74263464   342.21462983
 Q    260 120 119     0.864118047491   165.35379587   160.48858573
 Q    217 216 215     2.184696775299   104.11328070   144.35177571
 Q    263 217 216     1.565055909544   131.34106328   109.07003208
 Q    264 263 217     0.846994687114    24.84575556   191.82862655
 Q     58  56  34     3.828642056918    91.33786084   155.64432304
 Q    266  58  56     1.404350383629    68.96069119    52.01541338
 Q    266  58  56     0.799687438941    79.17349022    83.01534478
 Q    236 140 110     3.656008752725   153.57217033   297.97094444
 Q    269 236 140     1.465946793032    79.52928822    60.33289813
 Q    269 236 140     0.823528991597    54.03106682    72.26563931
 Q    114 113  93     2.048340791958   114.72326415    88.60599031
 Q    272 114 113     1.554509568964    96.52974263   282.20333012
 Q    272 114 113     0.823043133742    97.64912054   257.64287797
 Q    221 204 203     2.769277884215    99.96832606    12.35216761
 Q    275 221 204     1.577593103433   106.38507764   281.47325025
 Q    275 221 204     0.850117638918   120.67095698   262.38225746
 Q    268 266  58     1.943116054177   106.80684379   142.64128625
 Q    278 268 266     1.483778959279   151.99684588    20.93183972
 Q    279 278 268     0.804798111330    25.96584899   160.61342678
 Q    182 108 107     3.301575381541   126.81011425    69.86171957
 Q    281 182 108     1.518354372339    64.72437764    98.69503984
 Q    281 182 108     0.844393273303    65.01331148   128.36474452
 Q    123 122  42     2.662066866177   136.78703016   338.73154225
 Q    284 123 122     1.621789135492   134.34496426    53.44374209
 Q    284 123 122     0.860813568666   136.06849167    86.78803680
 Q    216 215 185     2.394493683433   160.40083762   175.22262256
 Q    287 216 215     1.525549081479    84.40098179   273.31984886
 Q    287 216 215     0.830301150186    64.61874935   289.22709775
 Q    226 224  76     1.980757430883   145.28898752   343.49172318
 Q    290 226 224     1.431432848582   168.40899569   332.09854567
 Q    290 226 224     0.806597793203   160.18716411   206.48107360
 Q     91  89  31     2.369071548096   134.87090342   204.97394348
 Q    293  91  89     1.521380951636   151.78832680    87.71141796
 Q    293  91  89     0.821096827420   125.03804499    78.37332495
 Q     92  70  68     3.468371375732    77.51826392   114.21861663
 Q    296  92  70     1.438193311068    76.07044880   253.93914049
 Q    297 296  92     0.803865660418    29.19975852   170.24714669
 Q    186 185 174     2.825685757476   120.14769232   223.59419448
 Q    299 186 185     1.587135784991   131.09725949   228.33376281
 Q    299 186 185     0.857146428564   114.92452124   209.57769254
 Q    195 194 104     2.790788419067   107.89302312    58.82998983
 Q    302 195 194     1.567226850204    71.83709036    77.97480874
 Q    302 195 194     0.842911620515    53.29836617    63.10903306
 Q    170  37  35     2.465927817273    96.93870605   286.88946986
 Q    305 170  37     1.597560640477    83.79502793   216.22713238
 Q    306 305 170     0.843445315358    23.01511143   310.76975244
 Q     55  53  19     4.550955943535   114.90651188   200.64404035
 Q    308  55  53     1.679553512098    69.25841469    47.81330801
 Q    309 308  55     0.883798619596    21.43670108     4.14483460
 Q    285 284 123     2.716044918627   138.75112084   284.18465554
 Q    311 285 284     1.547837200742    61.30555238   143.19716142
 Q    311 285 284     0.842911620515    37.70883644   135.38355366
 Q    305 170  37     2.100809367839    60.39794324   295.39872441
 Q    314 305 170     1.520427571442   116.37753479   117.32968099
 Q    314 305 170     0.820121942153    94.85105393   105.92982161
 Q    312 311 285     2.198408515267   124.16040789   283.91428466
 Q    317 312 311     1.498966310495    87.48504555    95.09900742
 Q    317 312 311     0.833846508657   103.37027309   116.24144358
 Q    257 199 197     3.345354988637   138.49150399    92.52436692
 Q    320 257 199     1.590974544108    73.21276832   334.86213017
 Q    320 257 199     0.852525659438    93.40519561   344.98628595
 Q     41  28  26     1.897023985088   121.39594804    24.08455767
 Q    323  41  28     1.446824108176   150.07334068   268.37481489
 Q    323  41  28     0.815475321515   166.49473883   198.74159821
 Q    173 143 106     2.929931739819    91.45858391    62.57297502
 Q    326 173 143     1.562337991601    78.19091611   296.31138990
 Q    326 173 143     0.824924238946    97.91436996   308.80728510
 Q    244 242  42     2.246975745307   128.22519835   212.80628856
 Q    329 244 242     1.621634977422   169.01417817   121.39007046
 Q    330 329 244     0.883459110542    23.44220864   186.95318945
 Q     68  22  20     2.350000000000   131.74355675   139.93232814
 Q    332  68  22     1.623945811904   144.49258590   290.11587150
 Q    333 332  68     0.856796358536    23.49886440   109.69121033
 Q    333 332  68     2.767923409345   129.71600108   102.34017725
 Q    335 333 332     1.600374956065   132.09653010    71.05176098
 Q    336 335 333     0.862844134244    22.66869076    29.69073980
 Q    232 230  53     2.104423911668   115.81306133   188.93809686
 Q    338 232 230     1.584581963800   162.00424521   179.67851417
 Q    338 232 230     0.851880273278   151.54218821   233.93329359
 Q    201 200 178     2.888096258784   170.10905016   181.37010684
 Q    341 201 202     1.567928569802    76.00915197   350.13753204
 Q    341 201 202     0.835344240418    99.31737468   352.27188013
 Q    334 333 332     2.091267558205   122.06396234   144.06443826
 Q    344 334 333     1.597779709472   153.49154142   172.23864450
 Q    345 344 334     0.850058821494    24.31783802   155.73165530
 Q    148 146  33     1.942832983043   115.39130508   187.11140938
 Q    347 148 146     1.588269498542   130.83465199   181.15923139
 Q    348 347 148     0.849764673307    21.76978179   198.61503163
 Q     92  70  68     2.010621794371    68.24360108   257.88432326
 Q    350  92  70     1.534275073121   171.25684696    20.72508539
 Q    350  92  70     0.831685036537   158.88204830   282.41186580
 Q     61  59   6     2.586948008755   159.98048612   160.54929056
 Q    353  61  59     1.609658348843    69.40741819   196.02156456
 Q    354 353  61     0.866140866141    22.10630887   341.04780995
 Q    329 244 242     3.771803282251    82.82192760   137.62027042
 Q    356 329 244     1.476685477683    58.76018205   341.36218684
 Q    357 356 329     0.807093550959    28.01203342   231.83499700
 Q    247 246 245     2.095256547538   114.24883399   131.50548844
 Q    359 247 246     1.493787133430   129.68671335    78.15506863
 Q    360 359 247     0.801061795369    27.35563534   197.07246821
 Q    220 218  67     1.859542954599   104.67374155   116.92963808
 Q    362 220 218     1.493753661083   136.07697503   194.60810344
 Q    362 220 218     0.814186710773   155.73880210   160.13266275
 Q    124 123 122     2.152788888860   105.74826199   125.32202525
 Q    365 124 123     1.424464811780   129.91092409    47.24354134
 Q    365 124 123     0.808764489824   149.38466534    80.44150078
 Q    187 185 174     1.824116224367   118.49948172   234.36351160
 Q    368 187 185     1.594553228964   134.99369243   312.81684629
 Q    368 187 185     0.863712915268   151.01692019   282.45381880
 Q    311 285 284     2.515332979945    66.70612608   321.99008541
 Q    371 311 285     1.510926867853   103.99502283   151.04069282
 Q    371 311 285     0.844097150807    96.53391327   124.52029773
 Q    194 104  29     2.417726204515    43.64972379   227.71998551
 Q    374 194 104     1.561601741802    69.67029582   260.26207524
 Q    374 194 104     0.829698740508    93.36659058   251.41805958
 Q    104  29  14     2.267465545493   117.26823914   208.27981200
 Q    377 104  29     1.545412566275   113.46640590     4.29711226
 Q    378 377 104     0.833906469576    23.99049015   195.51436281
 Q    232 230  53     2.293403584195   114.34200625   280.26577695
 Q    380 232 230     1.536424420530   131.87592224    69.59244775
 Q    380 232 230     0.819878039711   142.98565706   103.01447444
 Q    176  72  71     2.182429838506    71.83436031    83.55427448
 Q    383 176  72     1.531731046888   123.69614836    90.36257328
 Q    384 383 176     0.833426661441    26.33457925   122.01315109
 Q    123 122  42     2.214813761922   117.02132861   259.02196366
 Q    386 123 122     1.581581486993   100.44753106   190.00896587
 Q    386 123 122     0.848822714116    84.52108000   174.46756554
 Q    265 264 263     2.107723890836   110.20215353   133.94642494
 Q    389 265 264     1.473329562589   147.44015732   327.43890498
 Q    389 265 264     0.823832507249   173.17310880   295.29371795
 Q    279 278 268     2.089617189822    96.96537980   301.33315489
 Q    392 279 278     1.519671017030    85.05190163   152.19352459
 Q    392 279 278     0.826256618733    78.02279805   127.53387971
 Q     84  83  16     2.257188516717   117.05050195   182.26780685
 Q    395  84  83     1.530261415576    94.84610027   162.73621093
 Q    395  84  83     0.832406150866    78.08555661   144.24945821
 Q    365 124 123     2.379453718819    92.21634169   211.86596923
 Q    398 365 124     1.538570765353   153.41884430   249.31022694
 Q    399 398 365     0.841189633793    25.30937933    18.63743435
 Q     47  21  20     1.888544413033    86.47193228    27.85544891
 Q    401  47  21     1.517728565983   175.38379984   156.73868933
 Q    401  47  21     0.835044908972   152.44235838   101.28832361
 Q    189 188  71     2.376678354342   118.88403309    56.24269878
 Q    404 189 188     1.573403953217    88.84465214   346.71722992
 Q    404 189 188     0.842199501306    76.36964167   325.90220409
 Q     59   6   4     1.935613597803   109.22101912   332.65148073
 Q    407  59   6     1.446720429109   144.17498750    15.35894023
 Q    408 407  59     0.809444253794    29.66065817   230.06693619
 Q    140 110  98     2.481894437723   136.38988195   210.02785802
 Q    410 140 110     1.422146265333    59.96078809   258.60089590
 Q    411 410 140     0.805046582503    28.51598295   292.82047874
 Q    164 133 132     2.197384809268    71.68640465   132.63015179
 Q    413 164 133     1.581739548725   108.07719378     6.73290097
 Q    413 164 133     0.836839291621    86.28644105    16.54830139
 Q    311 285 284     2.280131575151   159.22035427   314.39236680
 Q    416 311 285     1.607233648229    71.60264201   229.04199604
 Q    416 311 285     0.863597128295    70.48777963   203.77815535
 Q    144 143 106     2.784133617483    75.45439090     6.38475758
 Q    419 144 143     1.543178537953    87.21039950   309.85881120
 Q    419 144 143     0.819939022123   103.10504848   290.14615528
 Q    152  90  89     2.485839898304    90.34239789    64.90516808
 Q    422 152  90     1.554799022382    87.06201190    53.38501135
 Q    422 152  90     0.844630096551    66.10123663    42.04032602
 Q    284 123 122     2.137311395188   135.96662314   252.18438400
 Q    425 284 123     1.468332387438   123.59343340    42.33155450
 Q    425 284 123     0.811048703840   132.70606618    74.22640834
 Q    110  98  26     2.376005050500   108.00807876   158.00770096
 Q    428 110  98     1.553833967964    75.44841450   219.14671515
 Q    429 428 110     0.838927887247    23.65799913   342.63742325
 Q    115 114 113     2.087534430854   114.17617493   198.53960886
 Q    431 115 114     1.496796579365   131.29876221   154.57109229
 Q    432 431 115     0.828613299435    25.76116275   170.19602845
 Q    224  76  74     2.378444870078   101.40521283   235.10858881
 Q    434 224  76     1.628035626146    66.97727400   298.53778414
 Q    434 224  76     0.864233764672    53.47147397   319.34968313
 Q    289 287 216     2.270374418461    85.75004592    78.14695869
 Q    437 289 287     1.517201370946   114.11929277    35.74095121
 Q    437 289 287     0.814923309275   138.54658505    47.99774261
 Q    231 230  53     2.638048521161   147.07809600    48.80011749
 Q    440 231 230     1.561377596868    59.88742021   264.87488206
 Q    441 440 231     0.857263086806    25.50205544     7.07649988
 Q    196 195 194     1.979191754227   121.78699874   204.90748523
 Q    443 196 195     1.515849596761   144.76148720   220.98618519
 Q    443 196 195     0.837794724261   169.61621781   242.66501140
 Q     97  95  25     2.250266650866   121.33228954   162.53963367
 Q    446  97  95     1.568119893376   106.88986386    36.57885479
 Q    447 446  97     0.839344982710    22.76068986   225.71409023
 Q    249 248 236     2.581220641480   129.70951694   205.96021120
 Q    449 249 248     1.551644289133    68.06402315    94.20937135
 Q    449 249 248     0.816333265278    50.21409769   112.67484797
 Q    261 260 262     2.263161505505   143.36740311   100.60077037
 Q    452 261 260     1.535057002199    74.37344863   148.53108594
 Q    453 452 261     0.845813218152    26.01696476   303.79545879
 Q    209  87  86     2.109620819010    90.46387058   262.50341733
 Q    455 209  87     1.571496102445    87.66622606   139.08945817
 Q    455 209  87     0.841070746133    76.57675100   160.57444871
 Q    361 360 359     1.883772810081   105.97859861   218.25172105
 Q    458 361 360     1.548870556244   137.36156308   197.12644916
 Q    459 458 361     0.850764362206    25.11942954   188.15820673
 Q    292 290 226     1.994492416631   118.90479758    17.89748722
 Q    461 292 290     1.644171523899   152.25266371   166.64055028
 Q    461 292 290     0.877097486030   168.39447047   119.70180685
 Q    374 194 104     1.507647173579    59.04499060   173.11934280
 Q    464 374 194     1.624407584321   100.66419870   284.65845602
 Q    465 464 374     0.871492971859    21.85660719   115.56841666
 Q    267 266  58     2.221013282266   109.54929875   267.26461208
 Q    467 267 266     1.499099729838    82.70805349   153.13118410
 Q    468 467 267     0.825469563340    27.32314368    38.85443033
 Q    435 434 224     2.107723890836   149.40679480   133.54156438
 Q    470 435 434     1.574198208613    82.60244817   140.08145530
 Q    471 470 435     0.835882766900    21.80510874   280.70138362
 Q    207 206 127     2.262807990087   146.97103549   314.56742344
 Q    473 207 206     1.515618685554    78.93684813   125.74540238
 Q    473 207 206     0.823953882205    58.58185653   111.55388395
 Q    251 129 128     2.169815660373    80.57517502   341.91576049
 Q    476 251 129     1.448516482474    74.61411522   319.63748592
 Q    476 251 129     0.791454357496    59.28294473   294.18412038
 Q    353  61  59     2.321400439390   121.61327838    88.65395775
 Q    479 353  61     1.579177000846    87.09168652   305.38409661
 Q    479 353  61     0.850235261560    92.19513636   327.80025363
 Q     80  32  24     1.844017353498   169.02155328   115.55112441
 Q    482  80  82     1.533688364695   129.10405959   300.92119482
 Q    482  80  82     0.839344982710   154.46636029   304.66899037
 Q    202 201 200     2.196975193306   111.87289113   197.29784976
 Q    485 202 201     1.500466594097   145.41043683   345.11235839
 Q    485 202 201     0.830602191184   164.91128100    36.48336518
 Q    203 132 131     1.928574603172   173.65878158   146.11216819
 Q    488 203 205     1.518189711466    73.98270017   176.74725092
 Q    489 488 203     0.832406150866    25.12275348    83.98411011
 Q    393 392 279     2.124852936088    98.84483453    99.69232144
 Q    491 393 392     1.519276143431    69.76604820   288.60765244
 Q    491 393 392     0.837018518314    88.08284733   308.86091352
 Q    309 308  55     2.178921751693    68.57828616   122.00513821
 Q    494 309 308     1.581423409464   103.09838514   147.10071571
 Q    494 309 308     0.859883713068   119.08924331   126.28824098
 Q    471 470 435     2.297890336809    73.57066753    79.65513271
 Q    497 471 470     1.623945811904    98.83279205    55.98064222
 Q    498 497 471     0.881419309977    23.56605399   276.12917635
 Q    110  98  26     2.069637649445    57.44216790   125.39067550
 Q    500 110  98     1.514760707175   131.99930341     8.41153488
 Q    501 500 110     0.822253002427    25.83822671   173.15147611
 Q    271 269 236     2.082642552144    97.00941994   323.37388362
 Q    503 271 269     1.598186472224   162.71304748   340.96622431
 Q    504 503 271     0.849764673307    23.01310941   247.93588005
 Q    397 395  84     2.400541605555    94.08367125   273.49777962
 Q    506 397 395     1.583319298183   114.75743812   306.50664212
 Q    507 506 397     0.860755482120    23.37485607   199.44097332
 Q    198 197 110     2.267641947045   159.84015566   321.16216769
 Q    509 198 197     1.587482283366    78.14557882   110.26769018
 Q    509 198 197     0.851821577562    58.59985851    95.49716497
 Q    183 182 108     1.930103624161    98.85177718    68.48743692
 Q    512 183 182     1.632329623575   100.31981411   225.89171914
 Q    513 512 183     0.871148666991    20.82537555   178.61184762
 Q    282 281 182     2.379873946242   115.55537800   219.90971393
 Q    515 282 281     1.591885674287    75.75856022    69.20724250
 Q    515 282 281     0.842674314311    69.19548682    93.22694159
 Q    211 209  87     2.390188277103   117.36290092    96.33781510
 Q    518 211 209     1.510331089530   166.05627219   143.03544189
 Q    518 211 209     0.819390017025   167.68075420   345.89899725
 Q    112 111 110     1.839048667110    94.74592283   124.71034138
 Q    521 112 111     1.547546445183   149.42044519   219.16428712
 Q    522 521 112     0.841724420461    24.89189799   148.98690996
 Q    181 179 157     1.906960933003   112.65441720   287.07819088
 Q    524 181 179     1.450723957202   133.33419928    80.96426244
 Q    524 181 179     0.806845710158   150.99153551   118.03970341
 Q    426 425 284     2.223285856565   141.36931064   327.40809704
 Q    527 426 425     1.497497913187    84.43093726   243.28049854
 Q    527 426 425     0.824196578493    66.29450185   262.04992845
 Q    308  55  53     3.725721406654    58.55417493   206.31674791
 Q    530 308  55     1.520822146078   139.72970595   133.07748683
 Q    531 530 308     0.828311535595    25.47884028    69.81251970
 Q    148 146  33     2.326778889366   115.94325747    96.58073237
 Q    533 148 146     1.545671375164   165.06229830    96.05123830
 Q    533 148 146     0.834565755348   161.97051172   194.02260616
 Q    433 432 431     1.877498335552   100.34244370   197.42829730
 Q    536 433 432     1.589528231898   168.83956865   222.80109868
 Q    537 536 433     0.853756405540    24.72111952   126.06800244
 Q    358 357 356     2.259977875998   149.19052287   196.99866219
 Q    539 358 357     1.579145338466   117.66294548   182.08996674
 Q    540 539 358     0.858195781859    23.25647110   149.62813189
 Q    219 218  67     2.198203812207   117.88031921   170.03417032
 Q    542 219 218     1.537465446766    65.79073369   200.69022682
 Q    543 542 219     0.824439203338    24.68665044   284.74836326
 Q    143 106 104     2.538365615903    75.53031869   261.53943903
 Q    545 143 106     1.591383046284    72.72153051   111.42732810
 Q    545 143 106     0.867870958150    47.99570193   114.99019140
 Q    117 116  56     2.161018278497   114.34862040    82.33865365
 Q    548 117 116     1.459623239059    78.53449071     9.43344399
 Q    548 117 116     0.802869852467    86.56352811   345.09346805
 Q    266  58  56     1.968247951860    60.46998413   265.01869801
 Q    551 266  58     1.691035185914    61.59719095   146.92169125
 Q    552 551 266     0.880170438040    19.82341578   280.36894795
 Q    506 397 395     2.319331800325    67.42700389   248.48393019
 Q    554 506 397     1.570031846811    92.19549160   187.36809311
 Q    554 506 397     0.850940655980   115.76846617   191.42756671
 Q    296  92  70     2.816682445715   145.84177071   116.05298125
 Q    557 296  92     1.571814238388    52.66246478   109.25239315
 Q    557 296  92     0.833906469576    75.74438989   109.56020124
 Q    257 199 197     2.232711356177   134.91761686   325.25983791
 Q    560 257 199     1.615766072178    77.98456765     4.36257671
 Q    561 560 257     0.858661749468    22.50941377    18.39324716
 Q    223 222 221     2.619522857316   120.47094816   114.91149660
 Q    563 223 222     1.535610627731    75.72748714   159.38278829
 Q    564 563 223     0.809629544915    24.32524957   168.91845372
 Q    129 128 120     2.252398721364   100.10105109    65.86352592
 Q    566 129 128     1.529215485143    59.22482341   226.27749734
 Q    566 129 128     0.837436564762    53.23424374   196.67791256
 Q    351 350 352     2.612833710744   152.09863667   238.16016518
 Q    569 351 350     1.560064101247    59.64543787   258.89386482
 Q    569 351 350     0.849941174435    45.20799548   234.87852302
 Q    104  29  14     1.688460837568   106.26387380    95.14116783
 Q    572 104  29     1.553994851986   140.96455953   286.65395538
 Q    573 572 104     0.836958780347    24.74557246   177.87550367
 Q    252 251 129     2.229753349588   121.97539273   121.51660155
 Q    575 252 251     1.524631102923    66.38357617   125.66388354
 Q    575 252 251     0.829819257429    54.39990979   151.85795277
 Q    309 308  55     2.452855478825   154.41992183   185.25641208
 Q    578 309 308     1.570827807241    82.02606559   164.14672849
 Q    579 578 309     0.847171765346    22.65283600    19.97189066
 Q    119  63  62     2.591312408800   140.87145588    97.36474592
 Q    581 119  63     1.539935063566    63.09870183   316.04350588
 Q    582 581 119     0.827163828996    24.54217938    29.88421855
 Q    379 378 377     2.094779224644   130.31958389   196.57894196
 Q    584 379 378     1.556920036482   139.23048432   320.58819011
 Q    585 584 379     0.863017960416    25.81109604   189.37250566
 Q    519 518 520     2.067002660859    92.50232296   216.64283100
 Q    587 519 518     1.580980708295    79.43626159   227.53021219
 Q    588 587 519     0.854926897460    23.43820353   295.34955014
 Q    227 117 116     2.375373654817   156.16331824    70.57199356
 Q    590 227 117     1.598780785474    68.29980369    48.33631758
 Q    591 590 227     0.872353139503    24.42304215   313.52490475
 Q    294 293  91     2.265347655438   146.04634177   201.04814096
 Q    593 294 293     1.519276143431    68.39051177   234.70994404
 Q    594 593 294     0.816210757096    24.20835336   344.40823889
 Q    298 297 296     2.199499943169   121.25211202   217.13350021
 Q    596 298 297     1.531665759884   151.25694269   196.50024360
 Q    596 298 297     0.845340168216   147.75095670   246.87638078
 Q     50  28  26     1.762554963682    97.22450215   257.83248325
 Q    599  50  28     1.604431363443   145.28434791    69.37901692
 Q    599  50  28     0.862380426494   168.65635296    73.98875254
 Q    120 119  63     2.459979674713   106.17481281   131.19823117
 Q    602 120 119     1.531535177526    76.49243033   203.01744573
 Q    602 120 119     0.837675354777    54.79093221   190.87593755
 Q    380 232 230     2.744612905311    77.49049216   311.18064533
 Q    605 380 232     1.544700618243    61.06335463   215.97926318
 Q    605 380 232     0.857962703152    62.12944591   245.63110706
 Q    193 191 192     2.130281671517    78.98959093   188.52706503
 Q    608 193 191     1.502697574364   156.39409693   125.68951930
 Q    608 193 191     0.823771813065   172.31397087    36.54924042
 Q    274 272 114     1.997072857960   129.31470280   331.15304540
 Q    611 274 272     1.608384282440   135.31443183   236.26286061
 Q    612 611 274     0.857787852560    22.57938121   194.60755527
 Q     62   2   1     1.611489993764   120.44749214   337.97809017
 Q    614  62   2     1.474957626510   158.34332240    92.69909048
 Q    615 614  62     0.818840643837    26.51718426   162.09839876
 Q    436 434 224     1.981337931803    98.85541001    98.93461507
 Q    617 436 434     1.620894814601   116.95978462    49.88770038
 Q    618 617 436     0.873727646352    22.71231056   183.12023533
 Q    432 431 115     2.302824352833   148.42592209   338.68172392
 Q    620 432 431     1.532742639845    68.08095522    54.24563181
 Q    620 432 431     0.839106667832    52.99986480    77.25905816
 Q    199 197 110     2.039828424157    94.83238215   116.80491822
 Q    623 199 197     1.569554076800   126.51564908   122.76669713
 Q    624 623 199     0.841961994392    22.20487592   195.25337228
 Q    262 260 261     2.097760710853   121.85135313   216.36571448
 Q    626 262 260     1.549322432549   134.21815794    39.93758084
 Q    626 262 260     0.853814968245   153.02951496    11.41797451
 Q    335 333 332     1.990602923739    98.40532318   251.53132960
 Q    629 335 333     1.308778056051    77.97444554   174.15632964
 Q    630 629 335     0.751930847884    32.72582034    95.35391438
 Q    569 351 350     2.292291429989   128.17832797    48.58639017
 Q    632 569 351     1.548095604283    72.08323953   294.31296096
 Q    632 569 351     0.846522297403    56.67758193   316.26010623
 Q    300 299 186     2.332209253047   149.19793836   181.20286209
 Q    635 300 299     1.479222768889    99.44290938   181.21283025
 Q    636 635 300     0.804673846972    25.77146409   306.07300669
 Q    358 357 356     1.988290723209    91.49260288   127.70734027
 Q    638 358 357     1.568725597420   118.88326467   231.82447233
 Q    638 358 357     0.860290648560   144.10670481   225.15869142
 Q    185 174 173     2.387404448350    91.68809225    27.24705438
 Q    641 185 174     1.576166234888    95.31092511   271.61348433
 Q    641 185 174     0.860755482120    69.80231568   270.27870005
 Q    394 392 279     2.241896518575   111.95282178   276.47142275
 Q    644 394 392     1.510264877430   138.38884195   115.13899167
 Q    644 394 392     0.829698740508   163.38118608   109.07151460
 Q    486 485 202     2.039926469263   106.37653808   314.73180483
 Q    647 486 485     1.493184516394    84.70679267   164.53125292
 Q    648 647 486     0.826196102629    27.70774807   333.37498487
 Q    162 161 138     2.105706532259   120.92148337   232.84118804
 Q    650 162 161     1.453547384849    91.92473256    56.58595314
 Q    650 162 161     0.811110350076   118.83766890    54.80693315
 Q    237 236 140     2.252309925388   151.13343260   236.90675697
 Q    653 237 236     1.588206535687   106.74136106   158.48172383
 Q    653 237 236     0.860000000000    99.77317986   181.31059425
 Q    271 269 236     2.244103384428   137.94469844    66.21303939
 Q    656 271 269     1.610776210403   142.86151622   110.75704365
 Q    657 656 271     0.863365507766    22.84509952   164.75623878
 Q    268 266  58     2.128966885604    98.97850246    41.72025957
 Q    659 268 266     1.475194902377   136.34014289    17.22021636
 Q    660 659 268     0.822496200599    27.96150993   200.03346296

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.087783937483     0.00000000     0.00000000
 H      1   2   0     1.980609691498   106.42914648     0.00000000
 C      1   2   3     2.877848784449   107.67367629   240.04075254
 H      4   1   2     2.054246174758   116.57468338   314.58610288
 H      4   1   2     2.183185807548   103.08773088    71.95405795
 C      4   1   2     3.079325985668   110.79946890   187.19184861
 H      7   4   1     2.125416911914   103.01675077   191.88677798
 H      7   4   1     2.155116460544   113.87650121    75.85424152
 C      7   4   1     2.900898885773   116.04179637   307.34289885
 H     10   7   4     2.046670242667   111.95118089    67.04712822
 H     10   7   4     2.053637650879   107.27867606   305.51292726
 O     10   7   4     2.763785038341   110.79025641   184.79488143
 H     13  10   7     1.826887303394   107.60338489   305.38613963
 O      1   2   3     2.677349154656   107.21660239   113.50998264
 H     15   1   2     1.835467948530   104.15402139   298.71175915
 O     14  13  10     5.583780994709    87.06026335   167.24006489
 H     17  14  13     1.830207321543    41.37052074   250.72913765
 H     17  14  13     1.742036428743    96.39729228     1.41509742
 O     19  17  14     4.555847142564   144.80672596   344.46347096
 H     20  19  17     1.907968427289    71.34749689    15.12798978
 H     20  19  17     1.857226843834   145.46264064   112.04265985
 O      3   1   2     4.905468435059   152.61442612   316.98920055
 H     23   3   1     1.931037526329   143.15573148   219.40275324
 H     23   3   1     1.756022353977    63.73377724   142.52124239
 O      9   7   4     6.534983364088   131.23756380    62.78434491
 H     26   9   7     1.851256586029    46.27303845   266.69949613
 H     26   9   7     1.942101621035   154.26518353   240.31206399
 O     14  13  10     3.475966175248   151.42952794   110.18738584
 H     29  14  13     1.824735837486    84.52060170   233.63676721
 H     29  14  13     1.913295217483   133.86788369   340.39575117
 O     24  23   3     4.660158135413   130.84225195   198.39984818
 H     32  24  23     1.825714090833    94.98672578    21.04235366
 H     32  24  23     1.814235509131    72.79745227   129.54063671
 O     17  14  13     5.201520529094    99.01775084   101.93072444
 H     35  17  14     1.855495522147    12.63665585   209.41814145
 H     35  17  14     1.907406847166   108.56174991   163.44347522
 O     16  15   1     4.746900269422   137.60334818   113.45211798
 H     38  16  15     1.845944227375    81.13831389   292.42850134
 H     38  16  15     1.793249538556   159.51007720    40.66627685
 O     28  26   9     3.313439573819   174.40211808    38.25838830
 H     41  28  26     1.907125995093    99.18962315   163.88538996
 H     41  28  26     1.758257902119    96.03781941   275.56798511
 O     24  23   3     4.993098459089   124.25074452    35.91084033
 H     44  24  23     1.819836682865   117.20779861    53.05258361
 H     44  24  23     1.819444180610   143.90007776   214.96043488
 O     21  20  19     5.715539094216   100.30164573    78.43134137
 H     47  21  20     1.859436742306   146.91775473   282.46513673
 H     47  21  20     1.899997228475    61.80456790   200.32172429
 O     28  26   9     4.983183091710    80.36688215   274.33348732
 H     50  28  26     1.908716943767    41.51084424   351.30264015
 H     50  28  26     1.858091899727    67.55352442   156.72288940
 O     19  17  14     3.973640697193   135.14772485   138.35440510
 H     53  19  17     1.735361344928    70.93942099   213.23983813
 H     53  19  17     1.831962542352   104.49431578   311.79123756
 O     34  32  24     3.969729477697   153.48226040     4.65164685
 H     56  34  32     1.860300770578    98.50092698   243.15020612
 H     56  34  32     1.790559139601   139.83569929    12.71270088
 O      6   4   1     5.036962121464   154.10554748   169.97796848
 H     59   6   4     1.759273121270    87.38996052   190.76398008
 H     59   6   4     1.783264775327   118.74941134    80.56586686
 O      2   1   3     4.909325193435   148.92151834   339.58055792
 H     62   2   1     1.833716083075    96.20329412   112.66281851
 H     62   2   1     1.862507021784    99.43644132   221.54574059
 O     27  26   9     3.260475883269   166.74257435   206.62461536
 H     65  27  26     1.806740266238   133.32258712   172.72653309
 H     65  27  26     1.875499636979   122.73193758   327.33870457
 O     22  20  19     4.976908688175   121.62934525   102.38897550
 H     68  22  20     1.896987627966    47.96904177    84.47314451
 H     68  22  20     1.771309568391   120.33782507    12.38375966
 O     17  14  13     5.022691569830   131.73094772   226.85842815
 H     71  17  14     1.825420669876   113.41321055   168.96673473
 H     71  17  14     1.757546899789    11.18873771   160.43645353
 O     33  32  24     4.182276030676   139.04422208   333.01869928
 H     74  33  32     1.879588909100    85.21043324    27.07202722
 H     74  33  32     1.855880399878    90.93848451   274.22712416
 O     45  44  24     3.248405694865   178.89548454   133.72382069
 H     77  45  44     1.939801805410   108.43513858   279.70444684
 H     77  45  44     1.811970483592   121.76499495   155.61576510
 O     32  24  23     5.092522678908    64.32426244   246.05948642
 H     80  32  24     1.820621433519    14.02541511   162.59298118
 H     80  32  24     1.818560740800    93.36009954   309.15288638
 O     16  15   1     4.927005653907   129.39441095   206.93961824
 H     83  16  15     1.911054168142    63.50687805    85.51613618
 H     83  16  15     1.825518482102    62.95538846   219.49552829
 O     30  29  14     3.365039311577   161.71057651   211.75073806
 H     86  30  29     1.897740475551    97.85194250   347.56315541
 H     86  30  29     1.863944474357   125.88755639   234.30444250
 O     31  29  14     3.447131898510   171.14867873   131.62690581
 H     89  31  29     1.943480204097   113.86130055   358.96972531
 H     89  31  29     1.820523358187   127.80876344   229.32981659
 O     70  68  22     4.817504596064   110.98090441     2.76360741
 H     92  70  68     1.813644905618   135.45012168   179.91753821
 H     92  70  68     1.849326584894   108.99680138     2.87631959
 O     25  23   3     3.825703769731   159.62184782   218.45201120
 H     95  25  23     1.771309568391   112.72615168   291.34773210
 H     95  25  23     1.778552572761   139.15129126    98.55708937
 O     26   9   7     5.448805020345    81.69016582    37.29380926
 H     98  26   9     1.841004524652   100.80286207   152.86588419
 H     98  26   9     1.831670122353     4.87260868    69.16805307
 O     60  59   6     3.949030292232   163.40061135   305.88323539
 H    101  60  59     1.893596109828   101.41122899   104.82091974
 H    101  60  59     1.820719503569   123.44935436   356.08854021
 O     29  14  13     5.494067968818    97.09793873   123.07246635
 H    104  29  14     1.768080931269    10.76656069   320.73047097
 H    104  29  14     1.868536891479   119.02051885   308.34023235
 Q     52  50  28    10.113742944751   135.28313542   211.25800827
 Q    107  52  50     2.694500319049    57.79451176    68.49035982
 Q    107  52  50     1.472774523377    66.77265509    98.60733772
 Q     98  26   9     5.854065343608   131.22402858   286.37814624
 Q    110  98  26     3.046271351731    28.58906391   290.65019380
 Q    111 110  98     1.633165130919    23.11659541   184.92044857
 Q     93  92  70     5.516705826243   147.69083815    32.46179731
 Q    113  93  92     2.997525028641    87.56672163   306.29975290
 Q    114 113  93     1.623295648087    24.62109469   309.16222844
 Q     56  34  32     4.141303671855    74.31090937   107.36987315
 Q    116  56  34     2.869709510817   130.83745687    40.84702619
 Q    116  56  34     1.563912505050   148.43447023    13.41834112
 Q     63  62   2     6.941496825074   127.64451260   148.52107726
 Q    119  63  62     2.911221090049   109.32744733   281.98680145
 Q    119  63  62     1.549690652735    87.26952297   272.44480903
 Q     42  41  28     4.956056731765   133.19863726   342.80502764
 Q    122  42  41     2.949789253635    67.19274125   160.86355827
 Q    123 122  42     1.621314542076    25.56790884    44.22368190
 Q     40  38  16    11.628343431903   143.20964500   269.58373924
 Q    125  40  38     2.782521469032   110.94080343   154.63066310
 Q    126 125  40     1.554752007416    28.54300872     2.83736472
 Q    120 119  63    13.737009258031   155.35198806   308.77441529
 Q    128 120 119     3.112259039602    39.53281955    43.31305655
 Q    129 128 120     1.673768318385    23.51360915   241.72997515
 Q     40  38  16     4.159544356373   167.21809704   293.82837278
 Q    131  40  38     3.075148266183    64.03921584   236.90144017
 Q    132 131  40     1.634148800821    22.36080258   294.94504968
 Q     32  24  23     4.197489703658   162.86166439   162.18244414
 Q    134  32  24     3.139562585768   129.95794317   295.26619995
 Q    135 134  32     1.695601462541    22.50430602   194.41956589
 Q    120 119  63     8.646379922445   160.48444648    99.05147786
 Q    137 120 119     2.952149012807    52.34960188   278.40675858
 Q    137 120 119     1.633820976657    59.63860386   308.10988601
 Q    110  98  26     9.901678072854   145.98275598   331.89952750
 Q    140 110  98     2.939906169187    30.74263478     1.26255588
 Q    141 140 110     1.604598942086    23.91368334    72.33434232
 Q    106 104  29    11.725883900383    92.86248055   140.48801681
 Q    143 106 104     2.754984801419   125.39375395   153.43018777
 Q    143 106 104     1.539634000300   126.27706609   119.10399038
 Q     33  32  24     4.912888182173   135.43532904   143.16863677
 Q    146  33  32     3.070674137641    47.77560278   206.40479935
 Q    146  33  32     1.657258575108    55.41122037   233.45040736
 Q    119  63  62     7.618338976676    97.92551110    38.31265350
 Q    149 119  63     2.902560287161    50.84585043   321.10428250
 Q    149 119  63     1.566308258186    35.97723592   292.64848357
 Q     90  89  31     5.546338154816   144.14544565   135.89248268
 Q    152  90  89     2.839623999167    87.38003750   259.03112107
 Q    152  90  89     1.543340617763   108.61640366   243.97337229
 Q    111 110  98     8.747738021068   111.71882159   205.06808186
 Q    155 111 110     2.918877617495   109.90632430    32.40771685
 Q    156 155 111     1.587932271387    24.37867492   267.37153426
 Q    117 116  56     5.716101385933   164.74460206    65.52189266
 Q    158 117 116     3.066309944073    44.89407008   260.30261244
 Q    159 158 117     1.648833429686    23.58645152   331.28229554
 Q    138 137 120     5.646898845545   112.96646180   156.21784815
 Q    161 138 137     3.003178551720    92.17705926   312.95716802
 Q    162 161 138     1.626043180008    24.61473790   178.91921474
 Q    133 132 131     8.569569443394    99.82850555   267.34867744
 Q    164 133 132     2.785599906116    66.89389018   258.70379574
 Q    164 133 132     1.543803319203    85.65926841   280.12952023
 Q     86  30  29     3.571932325253   129.67343444   100.46137485
 Q    167  86  30     2.741470975030   153.78082537   111.13694495
 Q    168 167  86     1.531261306205    26.92566941   134.58234131
 Q     37  35  17     4.170176454443   153.55856674   351.35539472
 Q    170  37  35     2.594436385214    97.23007691   139.58055186
 Q    170  37  35     1.449187097957    83.01164162   113.51984005
 Q    143 106 104     8.207113451114    96.73847441   317.80659795
 Q    173 143 106     2.808262744034    96.02473575   286.45321404
 Q    173 143 106     1.562084703105    79.70493336   306.78938428
 Q     72  71  17     7.690488874260   124.19767703   202.65390666
 Q    176  72  71     2.964220823597    25.24146566   200.91451842
 Q    177 176  72     1.601814628098    24.36412579    54.30883888
 Q    157 156 155     4.312800532853   116.77410836   162.87973780
 Q    179 157 156     2.798135041101   127.75680217   319.79943877
 Q    179 157 156     1.518968402185   145.94732608   288.95664236
 Q    108 107  52     6.150673932209   111.68057962   158.14209604
 Q    182 108 107     2.836478297527    91.58111411   167.88434590
 Q    182 108 107     1.549805867088    96.77926448   193.18824991
 Q    174 173 143     3.933718121150   107.66673071   210.97912200
 Q    185 174 173     2.789955210754    83.61830414   200.34178473
 Q    185 174 173     1.551072660131    74.11686651   174.39268085
 Q     71  17  14     3.311121597049   114.26145050   325.55678822
 Q    188  71  17     2.986783743398   143.02000648   193.78333674
 Q    188  71  17     1.590179558488   167.99847275   194.07071127
 Q     35  17  14     3.110078179582   136.30212318   321.10836293
 Q    191  35  17     2.838995137682   150.61956519    55.78091771
 Q    191  35  17     1.576874269836   169.79715974   351.16248832
 Q    104  29  14     9.260448622175   119.96248493   130.15136891
 Q    194 104  29     2.984750493642   100.73191288   104.13794224
 Q    195 194 104     1.598690439447    24.74691319   277.68470676
 Q    110  98  26     5.653377167807   146.64669202   202.83304980
 Q    197 110  98     3.007278131642   122.63567961    97.49543111
 Q    197 110  98     1.625384195916   143.38598772    81.78371194
 Q    178 177 176     4.186543137886   104.17922223   237.42022583
 Q    200 178 177     3.054466247389   108.21612610   141.94771756
 Q    201 200 178     1.655425979772    23.39928567   217.59472641
 Q    132 131  40     5.317388480422   135.39219956    91.61568804
 Q    203 132 131     3.063163874635    48.87771089    93.67928703
 Q    203 132 131     1.615135561222    27.68692551    89.92494550
 Q    127 126 125     3.284156999956   128.54117688   208.91478709
 Q    206 127 126     3.203852187150   144.51512928    25.65380643
 Q    206 127 126     1.703061619639   164.90622706    13.96521226
 Q     87  86  30     5.067461919993   159.46850200    61.64196942
 Q    209  87  86     2.876235188143    70.77860851    25.55956224
 Q    209  87  86     1.567561715215    57.67030626    48.98934600
 Q    161 138 137     7.072853887114   140.35088379   101.52701459
 Q    212 161 138     2.830554914261   107.63703885    68.99572850
 Q    212 161 138     1.507167660954   132.76081222    71.81858722
 Q    185 174 173     5.222110379219   120.62978466   319.00651177
 Q    215 185 174     2.789315151278    90.41157415   313.09390369
 Q    216 215 185     1.543803319203    26.40965562   237.82298627
 Q     67  65  27     4.041894051943   146.58063657   124.30039020
 Q    218  67  65     3.069336444640    83.33513529   139.40115311
 Q    218  67  65     1.646015464755    64.26320905   149.12788472
 Q    204 203 132     8.162479484130   103.67948555    92.74314537
 Q    221 204 203     2.929075507578    52.62393268   203.72584187
 Q    222 221 204     1.578798046976    25.91008065   101.84255929
 Q     76  74  33     5.975390532422   125.41575848   218.59079918
 Q    224  76  74     2.772170914889   129.56208077    28.03573748
 Q    224  76  74     1.584780715714    99.73075466    27.58238366
 Q    117 116  56     7.028688952904    99.81042654   158.54877375
 Q    227 117 116     2.942334539625    17.73102091     3.85289583
 Q    228 227 117     1.603485796657    24.05866764   278.95106733
 Q     53  19  17     4.626009434424    95.94111577    92.56010140
 Q    230  53  19     2.797369198086   120.35892276     6.58632538
 Q    230  53  19     1.520495771503   136.23652648   339.27763069
 Q    129 128 120     8.874432389538    84.59001292   141.27129659
 Q    233 129 128     2.819747491092    60.72688919   214.26513067
 Q    233 129 128     1.530561514270    80.39266437   233.96785923
 Q    140 110  98     6.111650115063   102.82780481   124.93367903
 Q    236 140 110     2.972762051035   102.37685432    89.17699643
 Q    237 236 140     1.619992458783    23.77815313   112.10132532
 Q    215 185 174     5.997342944066   161.67905677    71.32159695
 Q    239 215 185     3.023857069566    57.88703463   165.13044302
 Q    239 215 185     1.635786936161    54.79147782   137.73431728
 Q     42  41  28     6.084859463796    96.33912411   255.91303205
 Q    242  42  41     2.774617384042   103.35079882    83.99606066
 Q    242  42  41     1.547038354403   115.91614109    58.69358829
 Q    160 159 158     5.830563108260    91.24089660   227.00869897
 Q    245 160 159     2.808071993392    41.68480950    67.37462782
 Q    246 245 160     1.543803319203    25.52165690   195.64929404
 Q    236 140 110     5.012086678498    57.37227916   198.71065447
 Q    248 236 140     2.906556062112   138.01873343   127.31653868
 Q    249 248 236     1.614693300655    26.02198000    11.26741022
 Q    129 128 120     5.376428602631   110.03911823   327.63850272
 Q    251 129 128     3.049259185306    90.71390334   172.36032632
 Q    251 129 128     1.620323080738    96.32138599   149.72232845
 Q    150 149 119     5.321550662730   126.39099704   252.08971076
 Q    254 150 149     2.709237294104    89.11582057   308.55286677
 Q    254 150 149     1.517792456819   112.40541685   322.51940384
 Q    199 197 110     6.055179126141    87.98303306   276.50279797
 Q    257 199 197     2.760294185030    25.50785487   157.82157401
 Q    257 199 197     1.541372587071    51.76271770   141.87471962
 Q    120 119  63     3.777467534272    88.68818829    45.09368911
 Q    260 120 119     3.062872408449   173.74263464   342.21462983
 Q    260 120 119     1.632946457137   165.35379587   160.48858573
 Q    217 216 215     4.128478590975   104.11328070   144.35177571
 Q    263 217 216     2.957527053314   131.34106328   109.07003208
 Q    264 263 217     1.600587995533    24.84575556   191.82862655
 Q     58  56  34     7.235084952388    91.33786084   155.64432304
 Q    266  58  56     2.653837621127    68.96069119    52.01541338
 Q    266  58  56     1.511190252335    79.17349022    83.01534478
 Q    236 140 110     6.908855285869   153.57217033   297.97094444
 Q    269 236 140     2.770237965730    79.52928822    60.33289813
 Q    269 236 140     1.556244257462    54.03106682    72.26563931
 Q    114 113  93     3.870803125740   114.72326415    88.60599031
 Q    272 114 113     2.937597357902    96.52974263   282.20333012
 Q    272 114 113     1.555326119177    97.64912054   257.64287797
 Q    221 204 203     5.233176789890    99.96832606    12.35216761
 Q    275 221 204     2.981218916252   106.38507764   281.47325025
 Q    275 221 204     1.606489519171   120.67095698   262.38225746
 Q    268 266  58     3.671957188820   106.80684379   142.64128625
 Q    278 268 266     2.803935876313   151.99684588    20.93183972
 Q    279 278 268     1.520848023510    25.96584899   160.61342678
 Q    182 108 107     6.239073281610   126.81011425    69.86171957
 Q    281 182 108     2.869273937962    64.72437764    98.69503984
 Q    281 182 108     1.595672035869    65.01331148   128.36474452
 Q    123 122  42     5.030577327261   136.78703016   338.73154225
 Q    284 123 122     3.064737313049   134.34496426    53.44374209
 Q    284 123 122     1.626701897143   136.06849167    86.78803680
 Q    216 215 185     4.524937291092   160.40083762   175.22262256
 Q    287 216 215     2.882869967850    84.40098179   273.31984886
 Q    287 216 215     1.569041782531    64.61874935   289.22709775
 Q    226 224  76     3.743089082099   145.28898752   343.49172318
 Q    290 226 224     2.705016062919   168.40899569   332.09854567
 Q    290 226 224     1.524248929379   160.18716411   206.48107360
 Q     91  89  31     4.476896417567   134.87090342   204.97394348
 Q    293  91  89     2.874993343956   151.78832680    87.71141796
 Q    293  91  89     1.551648133256   125.03804499    78.37332495
 Q     92  70  68     6.554272030866    77.51826392   114.21861663
 Q    296  92  70     2.717791485555    76.07044880   253.93914049
 Q    297 296  92     1.519085946655    29.19975852   170.24714669
 Q    186 185 174     5.339772222151   120.14769232   223.59419448
 Q    299 186 185     2.999251970980   131.09725949   228.33376281
 Q    299 186 185     1.619772006655   114.92452124   209.57769254
 Q    195 194 104     5.273825809756   107.89302312    58.82998983
 Q    302 195 194     2.961629536613    71.83709036    77.97480874
 Q    302 195 194     1.592872117874    53.29836617    63.10903306
 Q    170  37  35     4.659928240664    96.93870605   286.88946986
 Q    305 170  37     3.018952092833    83.79502793   216.22713238
 Q    306 305 170     1.593880654966    23.01511143   310.76975244
 Q     55  53  19     8.600060380823   114.90651188   200.64404035
 Q    308  55  53     3.173896165130    69.25841469    47.81330801
 Q    309 308  55     1.670137348574    21.43670108     4.14483460
 Q    285 284 123     5.132581063634   138.75112084   284.18465554
 Q    311 285 284     2.924988409297    61.30555238   143.19716142
 Q    311 285 284     1.592872117874    37.70883644   135.38355366
 Q    305 170  37     3.969954364792    60.39794324   295.39872441
 Q    314 305 170     2.873191716488   116.37753479   117.32968099
 Q    314 305 170     1.549805867088    94.85105393   105.92982161
 Q    312 311 285     4.154390024336   124.16040789   283.91428466
 Q    317 312 311     2.832635810811    87.48504555    95.09900742
 Q    317 312 311     1.575741539089   103.37027309   116.24144358
 Q    257 199 197     6.321804749272   138.49150399    92.52436692
 Q    320 257 199     3.006506174405    73.21276832   334.86213017
 Q    320 257 199     1.611040018478    93.40519561   344.98628595
 Q     41  28  26     3.584855801297   121.39594804    24.08455767
 Q    323  41  28     2.734101328408   150.07334068   268.37481489
 Q    323  41  28     1.541025026635   166.49473883   198.74159821
 Q    173 143 106     5.536768579342    91.45858391    62.57297502
 Q    326 173 143     2.952390932747    78.19091611   296.31138990
 Q    326 173 143     1.558880892841    97.91436996   308.80728510
 Q    244 242  42     4.246168788195   128.22519835   212.80628856
 Q    329 244 242     3.064445996516   169.01417817   121.39007046
 Q    330 329 244     1.669495769442    23.44220864   186.95318945
 Q     68  22  20     4.440856414715   131.74355675   139.93232814
 Q    332  68  22     3.068812840827   144.49258590   290.11587150
 Q    333 332  68     1.619110470173    23.49886440   109.69121033
 Q    333 332  68     5.230617203332   129.71600108   102.34017725
 Q    335 333 332     3.024270378549   132.09653010    71.05176098
 Q    336 335 333     1.630539109982    22.66869076    29.69073980
 Q    232 230  53     3.976784862728   115.81306133   188.93809686
 Q    338 232 230     2.994425948333   162.00424521   179.67851417
 Q    338 232 230     1.609820415385   151.54218821   233.93329359
 Q    201 200 178     5.457710977504   170.10905016   181.37010684
 Q    341 201 202     2.962955594476    76.00915197   350.13753204
 Q    341 201 202     1.578571841939    99.31737468   352.27188013
 Q    334 333 332     3.951922957761   122.06396234   144.06443826
 Q    344 334 333     3.019366073238   153.49154142   172.23864450
 Q    345 344 334     1.606378370348    24.31783802   155.73165530
 Q    148 146  33     3.671422261901   115.39130508   187.11140938
 Q    347 148 146     3.001394379105   130.83465199   181.15923139
 Q    348 347 148     1.605822510831    21.76978179   198.61503163
 Q     92  70  68     3.799524550255    68.24360108   257.88432326
 Q    350  92  70     2.899359702300   171.25684696    20.72508539
 Q    350  92  70     1.571656948736   158.88204830   282.41186580
 Q     61  59   6     4.888623259239   159.98048612   160.54929056
 Q    353  61  59     3.041813448493    69.40741819   196.02156456
 Q    354 353  61     1.636769030404    22.10630887   341.04780995
 Q    329 244 242     7.127675234480    82.82192760   137.62027042
 Q    356 329 244     2.790531138760    58.76018205   341.36218684
 Q    357 356 329     1.525185775767    28.01203342   231.83499700
 Q    247 246 245     3.959461055152   114.24883399   131.50548844
 Q    359 247 246     2.822848584557   129.68671335    78.15506863
 Q    360 359 247     1.513787409595    27.35563534   197.07246821
 Q    220 218  67     3.514026918455   104.67374155   116.92963808
 Q    362 220 218     2.822785330990   136.07697503   194.60810344
 Q    362 220 218     1.538589905240   155.73880210   160.13266275
 Q    124 123 122     4.068181424094   105.74826199   125.32202525
 Q    365 124 123     2.691848381672   129.91092409    47.24354134
 Q    365 124 123     1.528343392608   149.38466534    80.44150078
 Q    187 185 174     3.447080100497   118.49948172   234.36351160
 Q    368 187 185     3.013268908702   134.99369243   312.81684629
 Q    368 187 185     1.632180868186   151.01692019   282.45381880
 Q    311 285 284     4.753290467716    66.70612608   321.99008541
 Q    371 311 285     2.855237988626   103.99502283   151.04069282
 Q    371 311 285     1.595112445448    96.53391327   124.52029773
 Q    194 104  29     4.568840393339    43.64972379   227.71998551
 Q    374 194 104     2.950999622261    69.67029582   260.26207524
 Q    374 194 104     1.567903393219    93.36659058   251.41805958
 Q    104  29  14     4.284888899085   117.26823914   208.27981200
 Q    377 104  29     2.920406514180   113.46640590     4.29711226
 Q    378 377 104     1.575854848803    23.99049015   195.51436281
 Q    232 230  53     4.333904688683   114.34200625   280.26577695
 Q    380 232 230     2.903421380270   131.87592224    69.59244775
 Q    380 232 230     1.549344958270   142.98565706   103.01447444
 Q    176  72  71     4.124194701274    71.83436031    83.55427448
 Q    383 176  72     2.894552189442   123.69614836    90.36257328
 Q    384 383 176     1.574948142831    26.33457925   122.01315109
 Q    123 122  42     4.185391447673   117.02132861   259.02196366
 Q    386 123 122     2.988755868897   100.44753106   190.00896587
 Q    386 123 122     1.604042465932    84.52108000   174.46756554
 Q    265 264 263     3.983020919603   110.20215353   133.94642494
 Q    389 265 264     2.784189378304   147.44015732   327.43890498
 Q    389 265 264     1.556817818922   173.17310880   295.29371795
 Q    279 278 268     3.948804213498    96.96537980   301.33315489
 Q    392 279 278     2.871762035844    85.05190163   152.19352459
 Q    392 279 278     1.561398725745    78.02279805   127.53387971
 Q     84  83  16     4.265468129227   117.05050195   182.26780685
 Q    395  84  83     2.891774988745    94.84610027   162.73621093
 Q    395  84  83     1.573019657329    78.08555661   144.24945821
 Q    365 124 123     4.496515876908    92.21634169   211.86596923
 Q    398 365 124     2.907477384175   153.41884430   249.31022694
 Q    399 398 365     1.589618034561    25.30937933    18.63743435
 Q     47  21  20     3.568831732380    86.47193228    27.85544891
 Q    401  47  21     2.868091335336   175.38379984   156.73868933
 Q    401  47  21     1.578006187482   152.44235838   101.28832361
 Q    189 188  71     4.491271198126   118.88403309    56.24269878
 Q    404 189 188     2.973302569610    88.84465214   346.71722992
 Q    404 189 188     1.591526407593    76.36964167   325.90220409
 Q     59   6   4     3.657779600942   109.22101912   332.65148073
 Q    407  59   6     2.733905403364   144.17498750    15.35894023
 Q    408 407  59     1.529627960347    29.66065817   230.06693619
 Q    140 110  98     4.690100780599   136.38988195   210.02785802
 Q    410 140 110     2.687466963858    59.96078809   258.60089590
 Q    411 410 140     1.521317565980    28.51598295   292.82047874
 Q    164 133 132     4.152455500355    71.68640465   132.63015179
 Q    413 164 133     2.989054562282   108.07719378     6.73290097
 Q    413 164 133     1.581397079268    86.28644105    16.54830139
 Q    311 285 284     4.308824226342   159.22035427   314.39236680
 Q    416 311 285     3.037231428376    71.60264201   229.04199604
 Q    416 311 285     1.631962062519    70.48777963   203.77815535
 Q    144 143 106     5.261250057287    75.45439090     6.38475758
 Q    419 144 143     2.916184812477    87.21039950   309.85881120
 Q    419 144 143     1.549460198328   103.10504848   290.14615528
 Q    152  90  89     4.697556620569    90.34239789    64.90516808
 Q    422 152  90     2.938144345590    87.06201190    53.38501135
 Q    422 152  90     1.596119566949    66.10123663    42.04032602
 Q    284 123 122     4.038933199814   135.96662314   252.18438400
 Q    425 284 123     2.774746085825   123.59343340    42.33155450
 Q    425 284 123     1.532659931529   132.70606618    74.22640834
 Q    110  98  26     4.489998838258   108.00807876   158.00770096
 Q    428 110  98     2.936320657037    75.44841450   219.14671515
 Q    429 428 110     1.585343953005    23.65799913   342.63742325
 Q    115 114 113     3.944868369445   114.17617493   198.53960886
 Q    431 115 114     2.828535613191   131.29876221   154.57109229
 Q    432 431 115     1.565852206856    25.76116275   170.19602845
 Q    224  76  74     4.494609429077   101.40521283   235.10858881
 Q    434 224  76     3.076541469683    66.97727400   298.53778414
 Q    434 224  76     1.633165130919    53.47147397   319.34968313
 Q    289 287 216     4.290385872351    85.75004592    78.14695869
 Q    437 289 287     2.867095081098   114.11929277    35.74095121
 Q    437 289 287     1.539981874679   138.54658505    47.99774261
 Q    231 230  53     4.985189232990   147.07809600    48.80011749
 Q    440 231 230     2.950576049720    59.88742021   264.87488206
 Q    441 440 231     1.619992458783    25.50205544     7.07649988
 Q    196 195 194     3.740130382004   121.78699874   204.90748523
 Q    443 196 195     2.864540598093   144.76148720   220.98618519
 Q    443 196 195     1.583202585298   169.61621781   242.66501140
 Q     97  95  25     4.252387698433   121.33228954   162.53963367
 Q    446  97  95     2.963317143633   106.88986386    36.57885479
 Q    447 446  97     1.586132149202    22.76068986   225.71409023
 Q    249 248 236     4.877800103621   129.70951694   205.96021120
 Q    449 249 248     2.932182763725    68.06402315    94.20937135
 Q    449 249 248     1.542646305386    50.21409769   112.67484797
 Q    261 260 262     4.276755442238   143.36740311   100.60077037
 Q    452 261 260     2.900837334114    74.37344863   148.53108594
 Q    453 452 261     1.598355342757    26.01696476   303.79545879
 Q    209  87  86     3.986605594347    90.46387058   262.50341733
 Q    455 209  87     2.969697254146    87.66622606   139.08945817
 Q    455 209  87     1.589393369443    76.57675100   160.57444871
 Q    361 360 359     3.559814709580   105.97859861   218.25172105
 Q    458 361 360     2.926941168196   137.36156308   197.12644916
 Q    459 458 361     1.607711649070    25.11942954   188.15820673
 Q    292 290 226     3.769044443616   118.90479758    17.89748722
 Q    461 292 290     3.107033897361   152.25266371   166.64055028
 Q    461 292 290     1.657474041347   168.39447047   119.70180685
 Q    374 194 104     2.849040264644    59.04499060   173.11934280
 Q    464 374 194     3.069685464232   100.66419870   284.65845602
 Q    465 464 374     1.646883044451    21.85660719   115.56841666
 Q    267 266  58     4.197106843283   109.54929875   267.26461208
 Q    467 267 266     2.832887936829    82.70805349   153.13118410
 Q    468 467 267     1.559911406599    27.32314368    38.85443033
 Q    435 434 224     3.983020919603   149.40679480   133.54156438
 Q    470 435 434     2.974803494788    82.60244817   140.08145530
 Q    471 470 435     1.579589509505    21.80510874   280.70138362
 Q    207 206 127     4.276087394913   146.97103549   314.56742344
 Q    473 207 206     2.864104239150    78.93684813   125.74540238
 Q    473 207 206     1.557047184348    58.58185653   111.55388395
 Q    251 129 128     4.100357359198    80.57517502   341.91576049
 Q    476 251 129     2.737299452348    74.61411522   319.63748592
 Q    476 251 129     1.495631983167    59.28294473   294.18412038
 Q    353  61  59     4.386811077612   121.61327838    88.65395775
 Q    479 353  61     2.984212048585    87.09168652   305.38409661
 Q    479 353  61     1.606711793751    92.19513636   327.80025363
 Q     80  32  24     3.484687784309   169.02155328   115.55112441
 Q    482  80  82     2.898250984055   129.10405959   300.92119482
 Q    482  80  82     1.586132149202   154.46636029   304.66899037
 Q    202 201 200     4.151681438366   111.87289113   197.29784976
 Q    485 202 201     2.835470935940   145.41043683   345.11235839
 Q    485 202 201     1.569610667573   164.91128100    36.48336518
 Q    203 132 131     3.644477828831   173.65878158   146.11216819
 Q    488 203 205     2.868962774007    73.98270017   176.74725092
 Q    489 488 203     1.573019657329    25.12275348    83.98411011
 Q    393 392 279     4.015390124064    98.84483453    99.69232144
 Q    491 393 392     2.871015832886    69.76604820   288.60765244
 Q    491 393 392     1.581735768633    88.08284733   308.86091352
 Q    309 308  55     4.117565377943    68.57828616   122.00513821
 Q    494 309 308     2.988457145659   103.09838514   147.10071571
 Q    494 309 308     1.624944724718   119.08924331   126.28824098
 Q    471 470 435     4.342383422353    73.57066753    79.65513271
 Q    497 471 470     3.068812840827    98.83279205    55.98064222
 Q    498 497 471     1.665641105006    23.56605399   276.12917635
 Q    110  98  26     3.911048353903    57.44216790   125.39067550
 Q    500 110  98     2.862482894985   131.99930341     8.41153488
 Q    501 500 110     1.553832987381    25.83822671   173.15147611
 Q    271 269 236     3.935624058403    97.00941994   323.37388362
 Q    503 271 269     3.020134743441   162.71304748   340.96622431
 Q    504 503 271     1.605822510831    23.01310941   247.93588005
 Q    397 395  84     4.536366207582    94.08367125   273.49777962
 Q    506 397 395     2.992039856119   114.75743812   306.50664212
 Q    507 506 397     1.626592129479    23.37485607   199.44097332
 Q    198 197 110     4.285222249708   159.84015566   321.16216769
 Q    509 198 197     2.999906758013    78.14557882   110.26769018
 Q    509 198 197     1.609709496557    58.59985851    95.49716497
 Q    183 182 108     3.647367259753    98.85177718    68.48743692
 Q    512 183 182     3.084655948843   100.31981411   225.89171914
 Q    513 512 183     1.646232402543    20.82537555   178.61184762
 Q    282 281 182     4.497309991651   115.55537800   219.90971393
 Q    515 282 281     3.008227960915    75.75856022    69.20724250
 Q    515 282 281     1.592423674138    69.19548682    93.22694159
 Q    211 209  87     4.516801252234   117.36290092    96.33781510
 Q    518 211 209     2.854112130758   166.05627219   143.03544189
 Q    518 211 209     1.548422729046   167.68075420   345.89899725
 Q    112 111 110     3.475298327791    94.74592283   124.71034138
 Q    521 112 111     2.924438960920   149.42044519   219.16428712
 Q    522 521 112     1.590628634904    24.89189799   148.98690996
 Q    181 179 157     3.603633911463   112.65441720   287.07819088
 Q    524 181 179     2.741470975030   133.33419928    80.96426244
 Q    524 181 179     1.524717424527   150.99153551   118.03970341
 Q    426 425 284     4.201401386328   141.36931064   327.40809704
 Q    527 426 425     2.829860942042    84.43093726   243.28049854
 Q    527 426 425     1.557505813867    66.29450185   262.04992845
 Q    308  55  53     7.040593109864    58.55417493   206.31674791
 Q    530 308  55     2.873937354489   139.72970595   133.07748683
 Q    531 530 308     1.565281955843    25.47884028    69.81251970
 Q    148 146  33     4.396974875091   115.94325747    96.58073237
 Q    533 148 146     2.920895592101   165.06229830    96.05123830
 Q    533 148 146     1.577100718357   161.97051172   194.02260616
 Q    433 432 431     3.547957671086   100.34244370   197.42829730
 Q    536 433 432     3.003773040423   168.83956865   222.80109868
 Q    537 536 433     1.613365791551    24.72111952   126.06800244
 Q    358 357 356     4.270739254357   149.19052287   196.99866219
 Q    539 358 357     2.984152215360   117.66294548   182.08996674
 Q    540 539 358     1.621754996999    23.25647110   149.62813189
 Q    219 218  67     4.154003191612   117.88031921   170.03417032
 Q    542 219 218     2.905388634755    65.79073369   200.69022682
 Q    543 542 219     1.557964308376    24.68665044   284.74836326
 Q    143 106 104     4.796815841820    75.53031869   261.53943903
 Q    545 143 106     3.007278131642    72.72153051   111.42732810
 Q    545 143 106     1.640038430487    47.99570193   114.99019140
 Q    117 116  56     4.083732716758   114.34862040    82.33865365
 Q    548 117 116     2.758288180528    78.53449071     9.43344399
 Q    548 117 116     1.517204142344    86.56352811   345.09346805
 Q    266  58  56     3.719449592666    60.46998413   265.01869801
 Q    551 266  58     3.195593384203    61.59719095   146.92169125
 Q    552 551 266     1.663281079070    19.82341578   280.36894795
 Q    506 397 395     4.382901916309    67.42700389   248.48393019
 Q    554 506 397     2.966930212007    92.19549160   187.36809311
 Q    554 506 397     1.608044796022   115.76846617   191.42756671
 Q    296  92  70     5.322758428625   145.84177071   116.05298125
 Q    557 296  92     2.970298443952    52.66246478   109.25239315
 Q    557 296  92     1.575854848803    75.74438989   109.56020124
 Q    257 199 197     4.219212999270   134.91761686   325.25983791
 Q    560 257 199     3.053355372897    77.98456765     4.36257671
 Q    561 560 257     1.622635548169    22.50941377    18.39324716
 Q    223 222 221     4.950180801874   120.47094816   114.91149660
 Q    563 223 222     2.901883534750    75.72748714   159.38278829
 Q    564 563 223     1.529978109821    24.32524957   168.91845372
 Q    129 128 120     4.256416727771   100.10105109    65.86352592
 Q    566 129 128     2.889798466671    59.22482341   226.27749734
 Q    566 129 128     1.582525761932    53.23424374   196.67791256
 Q    351 350 352     4.937540146783   152.09863667   238.16016518
 Q    569 351 350     2.948093902719    59.64543787   258.89386482
 Q    569 351 350     1.606156049626    45.20799548   234.87852302
 Q    104  29  14     3.190728570854   106.26387380    95.14116783
 Q    572 104  29     2.936624683778   140.96455953   286.65395538
 Q    573 572 104     1.581622880237    24.74557246   177.87550367
 Q    252 251 129     4.213623176915   121.97539273   121.51660155
 Q    575 252 251     2.881135239783    66.38357617   125.66388354
 Q    575 252 251     1.568131137195    54.39990979   151.85795277
 Q    309 308  55     4.635225101067   154.41992183   185.25641208
 Q    578 309 308     2.968434359233    82.02606559   164.14672849
 Q    579 578 309     1.600922624895    22.65283600    19.97189066
 Q    119  63  62     4.896870780063   140.87145588    97.36474592
 Q    581 119  63     2.910055534162    63.09870183   316.04350588
 Q    582 581 119     1.563113104689    24.54217938    29.88421855
 Q    379 378 377     3.958559045605   130.31958389   196.57894196
 Q    584 379 378     2.942152481366   139.23048432   320.58819011
 Q    585 584 379     1.630867593841    25.81109604   189.37250566
 Q    519 518 520     3.906068947111    92.50232296   216.64283100
 Q    587 519 518     2.987620561690    79.43626159   227.53021219
 Q    588 587 519     1.615577700722    23.43820353   295.34955014
 Q    227 117 116     4.488805673336   156.16331824    70.57199356
 Q    590 227 117     3.021257832721    68.29980369    48.33631758
 Q    591 590 227     1.648508525726    24.42304215   313.52490475
 Q    294 293  91     4.280886666899   146.04634177   201.04814096
 Q    593 294 293     2.871015832886    68.39051177   234.70994404
 Q    594 593 294     1.542414798473    24.20835336   344.40823889
 Q    298 297 296     4.156452524165   121.25211202   217.13350021
 Q    596 298 297     2.894428814885   151.25694269   196.50024360
 Q    596 298 297     1.597461407932   147.75095670   246.87638078
 Q     50  28  26     3.330746177342    97.22450215   257.83248325
 Q    599  50  28     3.031935877581   145.28434791    69.37901692
 Q    599  50  28     1.629662829328   168.65635296    73.98875254
 Q    120 119  63     4.648687880220   106.17481281   131.19823117
 Q    602 120 119     2.894182049991    76.49243033   203.01744573
 Q    602 120 119     1.582977009663    54.79093221   190.87593755
 Q    380 232 230     5.186566734664    77.49049216   311.18064533
 Q    605 380 232     2.919061127378    61.06335463   215.97926318
 Q    605 380 232     1.621314542076    62.12944591   245.63110706
 Q    193 191 192     4.025648947279    78.98959093   188.52706503
 Q    608 193 191     2.839686877656   156.39409693   125.68951930
 Q    608 193 191     1.556703123536   172.31397087    36.54924042
 Q    274 272 114     3.773920771032   129.31470280   331.15304540
 Q    611 274 272     3.039405811915   135.31443183   236.26286061
 Q    612 611 274     1.620984122343    22.57938121   194.60755527
 Q     62   2   1     3.045274755768   120.44749214   337.97809017
 Q    614  62   2     2.787265973242   158.34332240    92.69909048
 Q    615 614  62     1.547384564176    26.51718426   162.09839876
 Q    436 434 224     3.744186069857    98.85541001    98.93461507
 Q    617 436 434     3.063047291489   116.95978462    49.88770038
 Q    618 617 436     1.651105967241    22.71231056   183.12023533
 Q    432 431 115     4.351707361379   148.42592209   338.68172392
 Q    620 432 431     2.896463823091    68.08095522    54.24563181
 Q    620 432 431     1.585681799350    52.99986480    77.25905816
 Q    199 197 110     3.854717081845    94.83238215   116.80491822
 Q    623 199 197     2.966027357532   126.51564908   122.76669713
 Q    624 623 199     1.591077584570    22.20487592   195.25337228
 Q    262 260 261     3.964193238013   121.85135313   216.36571448
 Q    626 262 260     2.927795090659   134.21815794    39.93758084
 Q    626 262 260     1.613476459027   153.02951496    11.41797451
 Q    335 333 332     3.761694367250    98.40532318   251.53132960
 Q    629 335 333     2.473232096022    77.97444554   174.15632964
 Q    630 629 335     1.420943374149    32.72582034    95.35391438
 Q    569 351 350     4.331803021814   128.17832797    48.58639017
 Q    632 569 351     2.925476721222    72.08323953   294.31296096
 Q    632 569 351     1.599695308349    56.67758193   316.26010623
 Q    300 299 186     4.407236775257   149.19793836   181.20286209
 Q    635 300 299     2.795325924261    99.44290938   181.21283025
 Q    636 635 300     1.520613197905    25.77146409   306.07300669
 Q    358 357 356     3.757324941482    91.49260288   127.70734027
 Q    638 358 357     2.964461758395   118.88326467   231.82447233
 Q    638 358 357     1.625713721352   144.10670481   225.15869142
 Q    185 174 173     4.511540578286    91.68809225    27.24705438
 Q    641 185 174     2.978522525472    95.31092511   271.61348433
 Q    641 185 174     1.626592129479    69.80231568   270.27870005
 Q    394 392 279     4.236570440699   111.95282178   276.47142275
 Q    644 394 392     2.853987008024   138.38884195   115.13899167
 Q    644 394 392     1.567903393219   163.38118608   109.07151460
 Q    486 485 202     3.854902360244   106.37653808   314.73180483
 Q    647 486 485     2.821709803397    84.70679267   164.53125292
 Q    648 647 486     1.561284366883    27.70774807   333.37498487
 Q    162 161 138     3.979208664379   120.92148337   232.84118804
 Q    650 162 161     2.746806480041    91.92473256    56.58595314
 Q    650 162 161     1.532776426032   118.83766890    54.80693315
 Q    237 236 140     4.256248927695   151.13343260   236.90675697
 Q    653 237 236     3.001275396553   106.74136106   158.48172383
 Q    653 237 236     1.625164475172    99.77317986   181.31059425
 Q    271 269 236     4.240740812774   137.94469844    66.21303939
 Q    656 271 269     3.043925900697   142.86151622   110.75704365
 Q    657 656 271     1.631524363152    22.84509952   164.75623878
 Q    268 266  58     4.023164361980    98.97850246    41.72025957
 Q    659 268 266     2.787714359650   136.34014289    17.22021636
 Q    660 659 268     1.554292565323    27.96150993   200.03346296

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4
Atom 646Q    basis set group =>   4
Atom 647Q    basis set group =>   4
Atom 648Q    basis set group =>   4
Atom 649Q    basis set group =>   4
Atom 650Q    basis set group =>   4
Atom 651Q    basis set group =>   4
Atom 652Q    basis set group =>   4
Atom 653Q    basis set group =>   4
Atom 654Q    basis set group =>   4
Atom 655Q    basis set group =>   4
Atom 656Q    basis set group =>   4
Atom 657Q    basis set group =>   4
Atom 658Q    basis set group =>   4
Atom 659Q    basis set group =>   4
Atom 660Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4
Atom 646Q    basis set group =>   4
Atom 647Q    basis set group =>   4
Atom 648Q    basis set group =>   4
Atom 649Q    basis set group =>   4
Atom 650Q    basis set group =>   4
Atom 651Q    basis set group =>   4
Atom 652Q    basis set group =>   4
Atom 653Q    basis set group =>   4
Atom 654Q    basis set group =>   4
Atom 655Q    basis set group =>   4
Atom 656Q    basis set group =>   4
Atom 657Q    basis set group =>   4
Atom 658Q    basis set group =>   4
Atom 659Q    basis set group =>   4
Atom 660Q    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 final043.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    661
Number of basis functions                   ...   2852
Number of shells                            ...   1140
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2534
   # of shells in Aux-J                     ...    890
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    251430
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    298388
          la=0 lb=0:  66138 shell pairs
          la=1 lb=0:  72505 shell pairs
          la=1 lb=1:  19836 shell pairs
          la=2 lb=0:  37419 shell pairs
          la=2 lb=1:  21344 shell pairs
          la=2 lb=2:   5595 shell pairs
          la=3 lb=0:  14648 shell pairs
          la=3 lb=1:   8589 shell pairs
          la=3 lb=2:   4431 shell pairs
          la=3 lb=3:    925 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5420.992500122149 Eh

SHARK setup successfully completed in   8.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 357.4 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       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final043.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5420.9925001221 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.774e-06
Time for diagonalization                   ...    1.125 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.318 sec
Total time needed                          ...    2.488 sec

Time for model grid setup =    2.253 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 (   2.5 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.960893092
     EX              =   -303.440214923
     EC              =    -11.948221722
     EX+EC           =   -315.388436645
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.9 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                  ...   451292
Total number of batches                      ...     7241
Average number of points per batch           ...       62
Average number of grid points per atom       ...      683
Time for grid setup =    7.711 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                  ...    57369
Total number of batches                      ...     1127
Average number of points per batch           ...       50
Average number of grid points per atom       ...       87
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                  ...   125037
Total number of batches                      ...     2148
Average number of points per batch           ...       58
Average number of grid points per atom       ...      189
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                  ...   267182
Total number of batches                      ...     4357
Average number of points per batch           ...       61
Average number of grid points per atom       ...      404
UseSFitting                                  ... on

Time for X-Grid setup             =   13.887 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.209 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2778.0781014878   0.000000000000 0.93369638  0.00080272  0.4021249 0.7000
  1  -2779.6620884700  -1.583986982185 0.72751165  0.00058635  0.1583706 0.7000
                               ***Turning on DIIS***
  2  -2780.1642527331  -0.502164263147 0.37509885  0.00051900  0.0358555 0.0000
  3  -2781.0752267284  -0.910973995243 0.67307457  0.00049273  0.0924178 0.0000
  4  -2781.2452064263  -0.169979697955 0.16549134  0.00012602  0.0168747 0.0000
  5  -2781.2507016571  -0.005495230740 0.04312445  0.00003659  0.0046789 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  -2781.25106400  -0.0003623385  0.000198  0.000198  0.003574  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2781.25114337  -0.0000793709  0.000084  0.000232  0.009830  0.000035
  8  -2781.25114647  -0.0000031063  0.000092  0.000085  0.003070  0.000008
  9  -2781.25115158  -0.0000051046  0.000023  0.000045  0.004362  0.000009
 10  -2781.25115174  -0.0000001594  0.000013  0.000012  0.000962  0.000001
 11  -2781.25115191  -0.0000001769  0.000005  0.000012  0.000575  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.662009732 Eh
New exchange energy                            =    -61.661945137 Eh
Exchange energy change after final integration =      0.000064595 Eh
Total energy after final integration           =  -2781.251087340 Eh
Final COS-X integration done in                =    87.378 sec

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

Total Energy       :        -2781.25108734 Eh          -75681.68967 eV

Components:
Nuclear Repulsion  :         5420.99250012 Eh          147512.70533 eV
Electronic Energy  :        -8202.24358746 Eh         -223194.39500 eV
One Electron Energy:       -14754.36761828 Eh         -401486.75409 eV
Two Electron Energy:         6552.12403082 Eh          178292.35909 eV
Max COSX asymmetry :            0.00001967 Eh               0.00054 eV

Virial components:
Potential Energy   :        -5368.13969381 Eh         -146074.50735 eV
Kinetic Energy     :         2586.88860647 Eh           70392.81768 eV
Virial Ratio       :            2.07513369


DFT components:
N(Alpha)           :      175.000299532676 electrons
N(Beta)            :      175.000299532676 electrons
N(Total)           :      350.000599065352 electrons
E(X)               :     -245.616805277359 Eh       
E(C)               :      -14.179223064776 Eh       
E(XC)              :     -259.796028342135 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.2237e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.8850e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1446e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8910e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5930e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final043.orca.gbw) ****
             **** DENSITY final043.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final043.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final043.orca.gbw) ****
             **** DENSITY final043.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.172753      -521.7171 
   1   2.0000     -19.171103      -521.6722 
   2   2.0000     -19.170883      -521.6663 
   3   2.0000     -19.162595      -521.4407 
   4   2.0000     -19.161495      -521.4108 
   5   2.0000     -19.152030      -521.1532 
   6   2.0000     -19.151200      -521.1306 
   7   2.0000     -19.147532      -521.0308 
   8   2.0000     -19.146432      -521.0009 
   9   2.0000     -19.145739      -520.9821 
  10   2.0000     -19.145233      -520.9683 
  11   2.0000     -19.144709      -520.9540 
  12   2.0000     -19.143962      -520.9337 
  13   2.0000     -19.141996      -520.8802 
  14   2.0000     -19.141834      -520.8758 
  15   2.0000     -19.141261      -520.8602 
  16   2.0000     -19.141003      -520.8532 
  17   2.0000     -19.139385      -520.8091 
  18   2.0000     -19.136845      -520.7400 
  19   2.0000     -19.136840      -520.7399 
  20   2.0000     -19.134579      -520.6784 
  21   2.0000     -19.133886      -520.6595 
  22   2.0000     -19.130476      -520.5667 
  23   2.0000     -19.125533      -520.4322 
  24   2.0000     -19.124456      -520.4029 
  25   2.0000     -19.122474      -520.3490 
  26   2.0000     -19.120527      -520.2960 
  27   2.0000     -19.120526      -520.2960 
  28   2.0000     -19.115574      -520.1612 
  29   2.0000     -19.111272      -520.0441 
  30   2.0000     -19.107885      -519.9520 
  31   2.0000     -19.102478      -519.8048 
  32   2.0000     -10.217842      -278.0416 
  33   2.0000     -10.199373      -277.5390 
  34   2.0000     -10.172643      -276.8117 
  35   2.0000     -10.172064      -276.7959 
  36   2.0000      -1.073336       -29.2070 
  37   2.0000      -1.047889       -28.5145 
  38   2.0000      -1.045047       -28.4372 
  39   2.0000      -1.040670       -28.3181 
  40   2.0000      -1.037412       -28.2294 
  41   2.0000      -1.037348       -28.2277 
  42   2.0000      -1.035494       -28.1772 
  43   2.0000      -1.033944       -28.1351 
  44   2.0000      -1.032552       -28.0972 
  45   2.0000      -1.031264       -28.0621 
  46   2.0000      -1.031225       -28.0611 
  47   2.0000      -1.029104       -28.0034 
  48   2.0000      -1.025686       -27.9103 
  49   2.0000      -1.024730       -27.8843 
  50   2.0000      -1.023823       -27.8596 
  51   2.0000      -1.022222       -27.8161 
  52   2.0000      -1.021888       -27.8070 
  53   2.0000      -1.021749       -27.8032 
  54   2.0000      -1.015021       -27.6201 
  55   2.0000      -1.012354       -27.5475 
  56   2.0000      -1.006652       -27.3924 
  57   2.0000      -1.004205       -27.3258 
  58   2.0000      -1.003648       -27.3107 
  59   2.0000      -1.002367       -27.2758 
  60   2.0000      -1.002222       -27.2718 
  61   2.0000      -0.999971       -27.2106 
  62   2.0000      -0.997174       -27.1345 
  63   2.0000      -0.996247       -27.1093 
  64   2.0000      -0.993822       -27.0433 
  65   2.0000      -0.993398       -27.0317 
  66   2.0000      -0.987904       -26.8822 
  67   2.0000      -0.974025       -26.5046 
  68   2.0000      -0.772202       -21.0127 
  69   2.0000      -0.708533       -19.2802 
  70   2.0000      -0.631410       -17.1816 
  71   2.0000      -0.595690       -16.2096 
  72   2.0000      -0.573321       -15.6009 
  73   2.0000      -0.573041       -15.5932 
  74   2.0000      -0.563438       -15.3319 
  75   2.0000      -0.561348       -15.2750 
  76   2.0000      -0.559673       -15.2295 
  77   2.0000      -0.557872       -15.1805 
  78   2.0000      -0.556861       -15.1529 
  79   2.0000      -0.553183       -15.0529 
  80   2.0000      -0.551688       -15.0122 
  81   2.0000      -0.548489       -14.9251 
  82   2.0000      -0.545880       -14.8541 
  83   2.0000      -0.545614       -14.8469 
  84   2.0000      -0.544507       -14.8168 
  85   2.0000      -0.544080       -14.8052 
  86   2.0000      -0.542982       -14.7753 
  87   2.0000      -0.541968       -14.7477 
  88   2.0000      -0.538673       -14.6580 
  89   2.0000      -0.536579       -14.6011 
  90   2.0000      -0.534492       -14.5443 
  91   2.0000      -0.531265       -14.4565 
  92   2.0000      -0.530658       -14.4399 
  93   2.0000      -0.527984       -14.3672 
  94   2.0000      -0.523215       -14.2374 
  95   2.0000      -0.518941       -14.1211 
  96   2.0000      -0.515536       -14.0285 
  97   2.0000      -0.514775       -14.0077 
  98   2.0000      -0.512001       -13.9323 
  99   2.0000      -0.508708       -13.8427 
 100   2.0000      -0.508158       -13.8277 
 101   2.0000      -0.504428       -13.7262 
 102   2.0000      -0.502575       -13.6758 
 103   2.0000      -0.496129       -13.5004 
 104   2.0000      -0.468182       -12.7399 
 105   2.0000      -0.464693       -12.6449 
 106   2.0000      -0.455216       -12.3870 
 107   2.0000      -0.445657       -12.1269 
 108   2.0000      -0.438082       -11.9208 
 109   2.0000      -0.437954       -11.9173 
 110   2.0000      -0.437105       -11.8942 
 111   2.0000      -0.434818       -11.8320 
 112   2.0000      -0.432337       -11.7645 
 113   2.0000      -0.429307       -11.6821 
 114   2.0000      -0.427425       -11.6308 
 115   2.0000      -0.426113       -11.5951 
 116   2.0000      -0.424772       -11.5586 
 117   2.0000      -0.424542       -11.5524 
 118   2.0000      -0.422844       -11.5062 
 119   2.0000      -0.417630       -11.3643 
 120   2.0000      -0.415802       -11.3146 
 121   2.0000      -0.415217       -11.2986 
 122   2.0000      -0.412272       -11.2185 
 123   2.0000      -0.407971       -11.1014 
 124   2.0000      -0.407385       -11.0855 
 125   2.0000      -0.403146       -10.9702 
 126   2.0000      -0.398510       -10.8440 
 127   2.0000      -0.397527       -10.8172 
 128   2.0000      -0.393103       -10.6969 
 129   2.0000      -0.390247       -10.6192 
 130   2.0000      -0.389286       -10.5930 
 131   2.0000      -0.388253       -10.5649 
 132   2.0000      -0.386603       -10.5200 
 133   2.0000      -0.380596       -10.3566 
 134   2.0000      -0.379114       -10.3162 
 135   2.0000      -0.378446       -10.2980 
 136   2.0000      -0.375626       -10.2213 
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 1474   0.0000       3.347046        91.0777 
 1475   0.0000       3.348968        91.1301 
 1476   0.0000       3.354650        91.2847 
 1477   0.0000       3.359397        91.4138 
 1478   0.0000       3.367733        91.6407 
 1479   0.0000       3.371601        91.7459 
 1480   0.0000       3.373152        91.7881 
 1481   0.0000       3.375646        91.8560 
 1482   0.0000       3.378737        91.9401 
 1483   0.0000       3.380976        92.0010 
 1484   0.0000       3.384585        92.0992 
 1485   0.0000       3.386546        92.1526 
 1486   0.0000       3.390823        92.2690 
 1487   0.0000       3.394413        92.3667 
 1488   0.0000       3.394678        92.3739 
 1489   0.0000       3.396988        92.4367 
 1490   0.0000       3.399131        92.4951 
 1491   0.0000       3.405694        92.6736 
 1492   0.0000       3.407387        92.7197 
 1493   0.0000       3.408594        92.7526 
 1494   0.0000       3.412514        92.8592 
 1495   0.0000       3.416037        92.9551 
 1496   0.0000       3.419508        93.0495 
 1497   0.0000       3.422859        93.1407 
 1498   0.0000       3.426256        93.2332 
 1499   0.0000       3.426713        93.2456 
 1500   0.0000       3.427119        93.2567 
 1501   0.0000       3.430136        93.3388 
 1502   0.0000       3.430840        93.3579 
 1503   0.0000       3.434959        93.4700 
 1504   0.0000       3.438757        93.5733 
 1505   0.0000       3.440018        93.6076 
 1506   0.0000       3.444124        93.7194 
 1507   0.0000       3.448007        93.8250 
 1508   0.0000       3.449366        93.8620 
 1509   0.0000       3.451194        93.9118 
 1510   0.0000       3.454327        93.9970 
 1511   0.0000       3.455579        94.0311 
 1512   0.0000       3.456822        94.0649 
 1513   0.0000       3.460586        94.1673 
 1514   0.0000       3.462184        94.2108 
 1515   0.0000       3.467506        94.3556 
 1516   0.0000       3.471630        94.4679 
 1517   0.0000       3.472761        94.4986 
 1518   0.0000       3.473593        94.5213 
 1519   0.0000       3.477115        94.6171 
 1520   0.0000       3.478478        94.6542 
 1521   0.0000       3.482757        94.7706 
 1522   0.0000       3.485938        94.8572 
 1523   0.0000       3.492348        95.0316 
 1524   0.0000       3.494823        95.0990 
 1525   0.0000       3.497302        95.1664 
 1526   0.0000       3.498765        95.2062 
 1527   0.0000       3.500892        95.2641 
 1528   0.0000       3.501994        95.2941 
 1529   0.0000       3.506975        95.4296 
 1530   0.0000       3.510837        95.5347 
 1531   0.0000       3.512594        95.5825 
 1532   0.0000       3.514157        95.6251 
 1533   0.0000       3.516889        95.6994 
 1534   0.0000       3.519568        95.7723 
 1535   0.0000       3.522907        95.8632 
 1536   0.0000       3.525867        95.9437 
 1537   0.0000       3.528621        96.0187 
 1538   0.0000       3.533712        96.1572 
 1539   0.0000       3.534171        96.1697 
 1540   0.0000       3.537757        96.2673 
 1541   0.0000       3.544570        96.4527 
 1542   0.0000       3.547279        96.5264 
 1543   0.0000       3.549380        96.5835 
 1544   0.0000       3.552418        96.6662 
 1545   0.0000       3.558953        96.8440 
 1546   0.0000       3.562404        96.9379 
 1547   0.0000       3.568650        97.1079 
 1548   0.0000       3.571044        97.1730 
 1549   0.0000       3.573097        97.2289 
 1550   0.0000       3.576134        97.3115 
 1551   0.0000       3.579907        97.4142 
 1552   0.0000       3.581505        97.4577 
 1553   0.0000       3.585240        97.5593 
 1554   0.0000       3.589277        97.6692 
 1555   0.0000       3.593356        97.7802 
 1556   0.0000       3.599448        97.9459 
 1557   0.0000       3.601846        98.0112 
 1558   0.0000       3.602631        98.0326 
 1559   0.0000       3.604757        98.0904 
 1560   0.0000       3.607260        98.1585 
 1561   0.0000       3.610045        98.2343 
 1562   0.0000       3.614216        98.3478 
 1563   0.0000       3.614919        98.3670 
 1564   0.0000       3.620579        98.5210 
 1565   0.0000       3.625584        98.6571 
 1566   0.0000       3.626558        98.6837 
 1567   0.0000       3.633956        98.8850 
 1568   0.0000       3.634605        98.9026 
 1569   0.0000       3.635993        98.9404 
 1570   0.0000       3.638802        99.0168 
 1571   0.0000       3.640886        99.0735 
 1572   0.0000       3.642518        99.1179 
 1573   0.0000       3.645886        99.2096 
 1574   0.0000       3.650878        99.3454 
 1575   0.0000       3.654331        99.4394 
 1576   0.0000       3.654665        99.4485 
 1577   0.0000       3.657913        99.5369 
 1578   0.0000       3.660229        99.5999 
 1579   0.0000       3.664949        99.7283 
 1580   0.0000       3.667610        99.8007 
 1581   0.0000       3.670517        99.8798 
 1582   0.0000       3.671719        99.9125 
 1583   0.0000       3.672081        99.9224 
 1584   0.0000       3.673846        99.9704 
 1585   0.0000       3.677226       100.0624 
 1586   0.0000       3.683354       100.2292 
 1587   0.0000       3.687226       100.3345 
 1588   0.0000       3.688191       100.3608 
 1589   0.0000       3.690680       100.4285 
 1590   0.0000       3.693571       100.5072 
 1591   0.0000       3.695973       100.5725 
 1592   0.0000       3.697460       100.6130 
 1593   0.0000       3.700151       100.6862 
 1594   0.0000       3.702128       100.7400 
 1595   0.0000       3.703913       100.7886 
 1596   0.0000       3.708603       100.9162 
 1597   0.0000       3.712438       101.0206 
 1598   0.0000       3.712722       101.0283 
 1599   0.0000       3.713252       101.0427 
 1600   0.0000       3.716298       101.1256 
 1601   0.0000       3.723091       101.3105 
 1602   0.0000       3.724183       101.3402 
 1603   0.0000       3.730436       101.5103 
 1604   0.0000       3.733246       101.5868 
 1605   0.0000       3.735057       101.6361 
 1606   0.0000       3.737503       101.7026 
 1607   0.0000       3.738834       101.7389 
 1608   0.0000       3.742823       101.8474 
 1609   0.0000       3.745219       101.9126 
 1610   0.0000       3.750054       102.0442 
 1611   0.0000       3.751721       102.0895 
 1612   0.0000       3.754007       102.1517 
 1613   0.0000       3.758451       102.2727 
 1614   0.0000       3.760310       102.3232 
 1615   0.0000       3.763087       102.3988 
 1616   0.0000       3.765048       102.4522 
 1617   0.0000       3.768714       102.5519 
 1618   0.0000       3.769654       102.5775 
 1619   0.0000       3.776646       102.7678 
 1620   0.0000       3.779785       102.8532 
 1621   0.0000       3.782617       102.9302 
 1622   0.0000       3.786383       103.0327 
 1623   0.0000       3.787401       103.0604 
 1624   0.0000       3.788010       103.0770 
 1625   0.0000       3.790816       103.1533 
 1626   0.0000       3.792577       103.2013 
 1627   0.0000       3.797413       103.3329 
 1628   0.0000       3.800427       103.4149 
 1629   0.0000       3.801832       103.4531 
 1630   0.0000       3.803359       103.4947 
 1631   0.0000       3.807769       103.6147 
 1632   0.0000       3.809988       103.6751 
 1633   0.0000       3.810826       103.6979 
 1634   0.0000       3.815171       103.8161 
 1635   0.0000       3.820228       103.9537 
 1636   0.0000       3.821098       103.9774 
 1637   0.0000       3.824185       104.0614 
 1638   0.0000       3.828636       104.1825 
 1639   0.0000       3.832692       104.2929 
 1640   0.0000       3.835948       104.3814 
 1641   0.0000       3.837296       104.4181 
 1642   0.0000       3.841820       104.5412 
 1643   0.0000       3.843268       104.5806 
 1644   0.0000       3.846107       104.6579 
 1645   0.0000       3.846844       104.6779 
 1646   0.0000       3.853181       104.8504 
 1647   0.0000       3.854885       104.8968 
 1648   0.0000       3.857201       104.9598 
 1649   0.0000       3.860024       105.0366 
 1650   0.0000       3.861922       105.0882 
 1651   0.0000       3.863557       105.1327 
 1652   0.0000       3.864642       105.1622 
 1653   0.0000       3.869467       105.2935 
 1654   0.0000       3.871051       105.3366 
 1655   0.0000       3.871961       105.3614 
 1656   0.0000       3.875242       105.4507 
 1657   0.0000       3.878448       105.5379 
 1658   0.0000       3.880374       105.5903 
 1659   0.0000       3.881439       105.6193 
 1660   0.0000       3.887486       105.7839 
 1661   0.0000       3.891749       105.8999 
 1662   0.0000       3.892493       105.9201 
 1663   0.0000       3.893490       105.9472 
 1664   0.0000       3.898076       106.0720 
 1665   0.0000       3.900177       106.1292 
 1666   0.0000       3.900927       106.1496 
 1667   0.0000       3.903779       106.2272 
 1668   0.0000       3.904629       106.2503 
 1669   0.0000       3.908813       106.3642 
 1670   0.0000       3.911864       106.4472 
 1671   0.0000       3.913379       106.4885 
 1672   0.0000       3.915551       106.5476 
 1673   0.0000       3.918090       106.6166 
 1674   0.0000       3.920041       106.6697 
 1675   0.0000       3.924575       106.7931 
 1676   0.0000       3.926902       106.8564 
 1677   0.0000       3.930650       106.9584 
 1678   0.0000       3.931682       106.9865 
 1679   0.0000       3.935440       107.0888 
 1680   0.0000       3.937612       107.1479 
 1681   0.0000       3.940271       107.2202 
 1682   0.0000       3.941582       107.2559 
 1683   0.0000       3.943469       107.3072 
 1684   0.0000       3.947454       107.4157 
 1685   0.0000       3.948063       107.4323 
 1686   0.0000       3.951669       107.5304 
 1687   0.0000       3.953700       107.5857 
 1688   0.0000       3.954581       107.6096 
 1689   0.0000       3.956612       107.6649 
 1690   0.0000       3.958261       107.7098 
 1691   0.0000       3.961877       107.8081 
 1692   0.0000       3.962748       107.8319 
 1693   0.0000       3.964396       107.8767 
 1694   0.0000       3.966529       107.9348 
 1695   0.0000       3.967968       107.9739 
 1696   0.0000       3.970011       108.0295 
 1697   0.0000       3.972803       108.1055 
 1698   0.0000       3.974336       108.1472 
 1699   0.0000       3.978890       108.2711 
 1700   0.0000       3.980111       108.3043 
 1701   0.0000       3.981355       108.3382 
 1702   0.0000       3.984419       108.4216 
 1703   0.0000       3.985023       108.4380 
 1704   0.0000       3.986950       108.4904 
 1705   0.0000       3.990731       108.5933 
 1706   0.0000       3.991296       108.6087 
 1707   0.0000       3.992164       108.6323 
 1708   0.0000       3.995808       108.7315 
 1709   0.0000       3.997711       108.7833 
 1710   0.0000       3.998563       108.8064 
 1711   0.0000       3.999982       108.8450 
 1712   0.0000       4.001207       108.8784 
 1713   0.0000       4.003551       108.9422 
 1714   0.0000       4.004375       108.9646 
 1715   0.0000       4.008317       109.0718 
 1716   0.0000       4.010399       109.1285 
 1717   0.0000       4.011456       109.1573 
 1718   0.0000       4.013652       109.2170 
 1719   0.0000       4.015365       109.2636 
 1720   0.0000       4.017792       109.3297 
 1721   0.0000       4.018479       109.3484 
 1722   0.0000       4.020503       109.4034 
 1723   0.0000       4.021777       109.4381 
 1724   0.0000       4.023500       109.4850 
 1725   0.0000       4.025499       109.5394 
 1726   0.0000       4.026711       109.5724 
 1727   0.0000       4.027687       109.5989 
 1728   0.0000       4.032259       109.7233 
 1729   0.0000       4.034206       109.7763 
 1730   0.0000       4.038761       109.9003 
 1731   0.0000       4.039748       109.9271 
 1732   0.0000       4.041246       109.9679 
 1733   0.0000       4.042818       110.0107 
 1734   0.0000       4.045900       110.0945 
 1735   0.0000       4.047199       110.1299 
 1736   0.0000       4.049517       110.1929 
 1737   0.0000       4.050907       110.2308 
 1738   0.0000       4.054060       110.3166 
 1739   0.0000       4.057353       110.4062 
 1740   0.0000       4.058281       110.4314 
 1741   0.0000       4.060737       110.4983 
 1742   0.0000       4.061096       110.5080 
 1743   0.0000       4.062189       110.5378 
 1744   0.0000       4.064422       110.5986 
 1745   0.0000       4.066144       110.6454 
 1746   0.0000       4.067918       110.6937 
 1747   0.0000       4.069138       110.7269 
 1748   0.0000       4.070671       110.7686 
 1749   0.0000       4.073659       110.8499 
 1750   0.0000       4.074333       110.8682 
 1751   0.0000       4.075409       110.8975 
 1752   0.0000       4.078939       110.9936 
 1753   0.0000       4.080809       111.0445 
 1754   0.0000       4.081985       111.0765 
 1755   0.0000       4.082203       111.0824 
 1756   0.0000       4.086262       111.1928 
 1757   0.0000       4.089354       111.2770 
 1758   0.0000       4.090777       111.3157 
 1759   0.0000       4.093609       111.3928 
 1760   0.0000       4.096235       111.4642 
 1761   0.0000       4.098240       111.5188 
 1762   0.0000       4.099954       111.5654 
 1763   0.0000       4.100532       111.5811 
 1764   0.0000       4.102563       111.6364 
 1765   0.0000       4.105529       111.7171 
 1766   0.0000       4.109864       111.8351 
 1767   0.0000       4.111571       111.8815 
 1768   0.0000       4.114050       111.9490 
 1769   0.0000       4.116528       112.0164 
 1770   0.0000       4.119373       112.0938 
 1771   0.0000       4.120836       112.1337 
 1772   0.0000       4.124521       112.2339 
 1773   0.0000       4.126514       112.2882 
 1774   0.0000       4.128373       112.3387 
 1775   0.0000       4.131920       112.4353 
 1776   0.0000       4.134069       112.4937 
 1777   0.0000       4.136223       112.5523 
 1778   0.0000       4.140001       112.6552 
 1779   0.0000       4.143698       112.7558 
 1780   0.0000       4.145570       112.8067 
 1781   0.0000       4.147541       112.8603 
 1782   0.0000       4.149711       112.9194 
 1783   0.0000       4.151866       112.9780 
 1784   0.0000       4.153923       113.0340 
 1785   0.0000       4.154783       113.0574 
 1786   0.0000       4.156434       113.1023 
 1787   0.0000       4.159755       113.1927 
 1788   0.0000       4.162576       113.2694 
 1789   0.0000       4.163609       113.2976 
 1790   0.0000       4.166118       113.3658 
 1791   0.0000       4.172011       113.5262 
 1792   0.0000       4.173409       113.5642 
 1793   0.0000       4.174718       113.5998 
 1794   0.0000       4.178835       113.7119 
 1795   0.0000       4.180013       113.7439 
 1796   0.0000       4.183404       113.8362 
 1797   0.0000       4.185388       113.8902 
 1798   0.0000       4.190558       114.0309 
 1799   0.0000       4.192061       114.0718 
 1800   0.0000       4.193408       114.1084 
 1801   0.0000       4.196492       114.1923 
 1802   0.0000       4.197769       114.2271 
 1803   0.0000       4.201423       114.3265 
 1804   0.0000       4.203278       114.3770 
 1805   0.0000       4.206668       114.4693 
 1806   0.0000       4.209050       114.5341 
 1807   0.0000       4.210856       114.5832 
 1808   0.0000       4.214995       114.6958 
 1809   0.0000       4.216149       114.7273 
 1810   0.0000       4.220048       114.8333 
 1811   0.0000       4.221363       114.8691 
 1812   0.0000       4.225846       114.9911 
 1813   0.0000       4.227575       115.0382 
 1814   0.0000       4.231969       115.1577 
 1815   0.0000       4.232712       115.1779 
 1816   0.0000       4.235161       115.2446 
 1817   0.0000       4.238281       115.3295 
 1818   0.0000       4.239902       115.3736 
 1819   0.0000       4.245254       115.5192 
 1820   0.0000       4.249260       115.6282 
 1821   0.0000       4.253012       115.7304 
 1822   0.0000       4.256639       115.8290 
 1823   0.0000       4.259291       115.9012 
 1824   0.0000       4.262642       115.9924 
 1825   0.0000       4.264086       116.0317 
 1826   0.0000       4.265596       116.0728 
 1827   0.0000       4.267109       116.1140 
 1828   0.0000       4.270055       116.1941 
 1829   0.0000       4.276614       116.3726 
 1830   0.0000       4.276949       116.3817 
 1831   0.0000       4.280777       116.4859 
 1832   0.0000       4.284242       116.5802 
 1833   0.0000       4.288336       116.6916 
 1834   0.0000       4.290373       116.7470 
 1835   0.0000       4.292010       116.7915 
 1836   0.0000       4.293410       116.8296 
 1837   0.0000       4.294938       116.8712 
 1838   0.0000       4.297757       116.9479 
 1839   0.0000       4.299369       116.9918 
 1840   0.0000       4.303648       117.1082 
 1841   0.0000       4.310291       117.2890 
 1842   0.0000       4.312204       117.3410 
 1843   0.0000       4.313370       117.3728 
 1844   0.0000       4.315045       117.4184 
 1845   0.0000       4.315842       117.4400 
 1846   0.0000       4.325009       117.6895 
 1847   0.0000       4.328693       117.7897 
 1848   0.0000       4.329627       117.8151 
 1849   0.0000       4.335408       117.9724 
 1850   0.0000       4.336991       118.0155 
 1851   0.0000       4.341592       118.1407 
 1852   0.0000       4.345098       118.2361 
 1853   0.0000       4.350367       118.3795 
 1854   0.0000       4.353077       118.4532 
 1855   0.0000       4.357085       118.5623 
 1856   0.0000       4.362830       118.7186 
 1857   0.0000       4.363163       118.7277 
 1858   0.0000       4.364845       118.7735 
 1859   0.0000       4.369837       118.9093 
 1860   0.0000       4.375743       119.0700 
 1861   0.0000       4.379242       119.1652 
 1862   0.0000       4.380860       119.2093 
 1863   0.0000       4.385723       119.3416 
 1864   0.0000       4.387906       119.4010 
 1865   0.0000       4.394317       119.5755 
 1866   0.0000       4.399882       119.7269 
 1867   0.0000       4.400944       119.7558 
 1868   0.0000       4.404621       119.8558 
 1869   0.0000       4.408897       119.9722 
 1870   0.0000       4.409619       119.9918 
 1871   0.0000       4.415424       120.1498 
 1872   0.0000       4.429221       120.5252 
 1873   0.0000       4.433529       120.6425 
 1874   0.0000       4.435239       120.6890 
 1875   0.0000       4.441941       120.8714 
 1876   0.0000       4.447019       121.0096 
 1877   0.0000       4.449278       121.0710 
 1878   0.0000       4.454032       121.2004 
 1879   0.0000       4.457491       121.2945 
 1880   0.0000       4.462983       121.4440 
 1881   0.0000       4.464903       121.4962 
 1882   0.0000       4.465785       121.5202 
 1883   0.0000       4.472878       121.7132 
 1884   0.0000       4.482667       121.9796 
 1885   0.0000       4.485999       122.0702 
 1886   0.0000       4.491749       122.2267 
 1887   0.0000       4.492894       122.2579 
 1888   0.0000       4.499040       122.4251 
 1889   0.0000       4.502241       122.5122 
 1890   0.0000       4.511308       122.7589 
 1891   0.0000       4.525422       123.1430 
 1892   0.0000       4.529355       123.2500 
 1893   0.0000       4.541138       123.5706 
 1894   0.0000       4.546348       123.7124 
 1895   0.0000       4.550648       123.8294 
 1896   0.0000       4.555806       123.9698 
 1897   0.0000       4.559161       124.0611 
 1898   0.0000       4.565885       124.2440 
 1899   0.0000       4.571242       124.3898 
 1900   0.0000       4.573142       124.4415 
 1901   0.0000       4.582302       124.6908 
 1902   0.0000       4.587112       124.8217 
 1903   0.0000       4.590429       124.9119 
 1904   0.0000       4.594323       125.0179 
 1905   0.0000       4.598354       125.1276 
 1906   0.0000       4.601822       125.2220 
 1907   0.0000       4.607605       125.3793 
 1908   0.0000       4.616836       125.6305 
 1909   0.0000       4.619511       125.7033 
 1910   0.0000       4.624044       125.8266 
 1911   0.0000       4.629958       125.9876 
 1912   0.0000       4.633904       126.0949 
 1913   0.0000       4.639808       126.2556 
 1914   0.0000       4.642776       126.3364 
 1915   0.0000       4.647080       126.4535 
 1916   0.0000       4.655133       126.6726 
 1917   0.0000       4.657783       126.7447 
 1918   0.0000       4.660094       126.8076 
 1919   0.0000       4.665031       126.9420 
 1920   0.0000       4.669237       127.0564 
 1921   0.0000       4.673639       127.1762 
 1922   0.0000       4.679532       127.3365 
 1923   0.0000       4.684442       127.4701 
 1924   0.0000       4.686359       127.5223 
 1925   0.0000       4.688660       127.5849 
 1926   0.0000       4.691937       127.6741 
 1927   0.0000       4.694772       127.7512 
 1928   0.0000       4.695219       127.7634 
 1929   0.0000       4.700808       127.9155 
 1930   0.0000       4.703185       127.9802 
 1931   0.0000       4.704208       128.0080 
 1932   0.0000       4.708822       128.1336 
 1933   0.0000       4.711500       128.2064 
 1934   0.0000       4.716513       128.3429 
 1935   0.0000       4.719918       128.4355 
 1936   0.0000       4.722225       128.4983 
 1937   0.0000       4.726106       128.6039 
 1938   0.0000       4.732861       128.7877 
 1939   0.0000       4.733939       128.8170 
 1940   0.0000       4.737753       128.9208 
 1941   0.0000       4.739218       128.9607 
 1942   0.0000       4.741551       129.0242 
 1943   0.0000       4.745149       129.1221 
 1944   0.0000       4.746397       129.1560 
 1945   0.0000       4.749718       129.2464 
 1946   0.0000       4.753241       129.3423 
 1947   0.0000       4.756425       129.4289 
 1948   0.0000       4.758929       129.4971 
 1949   0.0000       4.760453       129.5385 
 1950   0.0000       4.763359       129.6176 
 1951   0.0000       4.765409       129.6734 
 1952   0.0000       4.768596       129.7601 
 1953   0.0000       4.770101       129.8010 
 1954   0.0000       4.771587       129.8415 
 1955   0.0000       4.772999       129.8799 
 1956   0.0000       4.774321       129.9159 
 1957   0.0000       4.776762       129.9823 
 1958   0.0000       4.777304       129.9970 
 1959   0.0000       4.782203       130.1303 
 1960   0.0000       4.783758       130.1727 
 1961   0.0000       4.789665       130.3334 
 1962   0.0000       4.792321       130.4057 
 1963   0.0000       4.792536       130.4115 
 1964   0.0000       4.796029       130.5066 
 1965   0.0000       4.798586       130.5762 
 1966   0.0000       4.799323       130.5962 
 1967   0.0000       4.803006       130.6964 
 1968   0.0000       4.805858       130.7740 
 1969   0.0000       4.806534       130.7924 
 1970   0.0000       4.809466       130.8722 
 1971   0.0000       4.811500       130.9276 
 1972   0.0000       4.816054       131.0515 
 1973   0.0000       4.819224       131.1377 
 1974   0.0000       4.820050       131.1602 
 1975   0.0000       4.821788       131.2075 
 1976   0.0000       4.826509       131.3360 
 1977   0.0000       4.827338       131.3585 
 1978   0.0000       4.829876       131.4276 
 1979   0.0000       4.831958       131.4843 
 1980   0.0000       4.833719       131.5322 
 1981   0.0000       4.836923       131.6194 
 1982   0.0000       4.837522       131.6357 
 1983   0.0000       4.838964       131.6749 
 1984   0.0000       4.842218       131.7635 
 1985   0.0000       4.847988       131.9205 
 1986   0.0000       4.848416       131.9321 
 1987   0.0000       4.853744       132.0771 
 1988   0.0000       4.856654       132.1563 
 1989   0.0000       4.858244       132.1995 
 1990   0.0000       4.860733       132.2673 
 1991   0.0000       4.864977       132.3827 
 1992   0.0000       4.868436       132.4769 
 1993   0.0000       4.869016       132.4927 
 1994   0.0000       4.876115       132.6858 
 1995   0.0000       4.878801       132.7589 
 1996   0.0000       4.881914       132.8436 
 1997   0.0000       4.885375       132.9378 
 1998   0.0000       4.891191       133.0961 
 1999   0.0000       4.894493       133.1859 
 2000   0.0000       4.897126       133.2576 
 2001   0.0000       4.899553       133.3236 
 2002   0.0000       4.906042       133.5002 
 2003   0.0000       4.906445       133.5112 
 2004   0.0000       4.908354       133.5631 
 2005   0.0000       4.912113       133.6654 
 2006   0.0000       4.912704       133.6815 
 2007   0.0000       4.915929       133.7692 
 2008   0.0000       4.919787       133.8742 
 2009   0.0000       4.921837       133.9300 
 2010   0.0000       4.926654       134.0611 
 2011   0.0000       4.931672       134.1976 
 2012   0.0000       4.933178       134.2386 
 2013   0.0000       4.935775       134.3093 
 2014   0.0000       4.939928       134.4223 
 2015   0.0000       4.944356       134.5428 
 2016   0.0000       4.946100       134.5902 
 2017   0.0000       4.951864       134.7471 
 2018   0.0000       4.954322       134.8140 
 2019   0.0000       4.955082       134.8346 
 2020   0.0000       4.958450       134.9263 
 2021   0.0000       4.964516       135.0913 
 2022   0.0000       4.965595       135.1207 
 2023   0.0000       4.967659       135.1769 
 2024   0.0000       4.970903       135.2651 
 2025   0.0000       4.974032       135.3503 
 2026   0.0000       4.974763       135.3702 
 2027   0.0000       4.981491       135.5533 
 2028   0.0000       4.983933       135.6197 
 2029   0.0000       4.993212       135.8722 
 2030   0.0000       4.994577       135.9094 
 2031   0.0000       4.996945       135.9738 
 2032   0.0000       4.999493       136.0431 
 2033   0.0000       5.009680       136.3203 
 2034   0.0000       5.012943       136.4091 
 2035   0.0000       5.017275       136.5270 
 2036   0.0000       5.019407       136.5850 
 2037   0.0000       5.023728       136.7026 
 2038   0.0000       5.025882       136.7612 
 2039   0.0000       5.026694       136.7833 
 2040   0.0000       5.033743       136.9751 
 2041   0.0000       5.034925       137.0073 
 2042   0.0000       5.044603       137.2706 
 2043   0.0000       5.048322       137.3718 
 2044   0.0000       5.050916       137.4424 
 2045   0.0000       5.053507       137.5129 
 2046   0.0000       5.061069       137.7187 
 2047   0.0000       5.063024       137.7719 
 2048   0.0000       5.064406       137.8095 
 2049   0.0000       5.067498       137.8936 
 2050   0.0000       5.069924       137.9596 
 2051   0.0000       5.070995       137.9888 
 2052   0.0000       5.080774       138.2549 
 2053   0.0000       5.081570       138.2766 
 2054   0.0000       5.086600       138.4134 
 2055   0.0000       5.090160       138.5103 
 2056   0.0000       5.092249       138.5671 
 2057   0.0000       5.095940       138.6676 
 2058   0.0000       5.100174       138.7828 
 2059   0.0000       5.103045       138.8609 
 2060   0.0000       5.109490       139.0363 
 2061   0.0000       5.116010       139.2137 
 2062   0.0000       5.117364       139.2506 
 2063   0.0000       5.123761       139.4246 
 2064   0.0000       5.125801       139.4801 
 2065   0.0000       5.129552       139.5822 
 2066   0.0000       5.130055       139.5959 
 2067   0.0000       5.140431       139.8782 
 2068   0.0000       5.143041       139.9492 
 2069   0.0000       5.151868       140.1895 
 2070   0.0000       5.154970       140.2739 
 2071   0.0000       5.158251       140.3631 
 2072   0.0000       5.160609       140.4273 
 2073   0.0000       5.161846       140.4610 
 2074   0.0000       5.164691       140.5384 
 2075   0.0000       5.177398       140.8842 
 2076   0.0000       5.184723       141.0835 
 2077   0.0000       5.190031       141.2279 
 2078   0.0000       5.195109       141.3661 
 2079   0.0000       5.208153       141.7210 
 2080   0.0000       5.214660       141.8981 
 2081   0.0000       5.218179       141.9939 
 2082   0.0000       5.220701       142.0625 
 2083   0.0000       5.224752       142.1727 
 2084   0.0000       5.226998       142.2338 
 2085   0.0000       5.232397       142.3808 
 2086   0.0000       5.238376       142.5435 
 2087   0.0000       5.250307       142.8681 
 2088   0.0000       5.252023       142.9148 
 2089   0.0000       5.253935       142.9668 
 2090   0.0000       5.265168       143.2725 
 2091   0.0000       5.272886       143.4825 
 2092   0.0000       5.274325       143.5217 
 2093   0.0000       5.280362       143.6860 
 2094   0.0000       5.293470       144.0426 
 2095   0.0000       5.297711       144.1581 
 2096   0.0000       5.300855       144.2436 
 2097   0.0000       5.304241       144.3357 
 2098   0.0000       5.311974       144.5461 
 2099   0.0000       5.322386       144.8295 
 2100   0.0000       5.325686       144.9193 
 2101   0.0000       5.329853       145.0327 
 2102   0.0000       5.338502       145.2680 
 2103   0.0000       5.340947       145.3345 
 2104   0.0000       5.345924       145.4700 
 2105   0.0000       5.347984       145.5260 
 2106   0.0000       5.362227       145.9136 
 2107   0.0000       5.369213       146.1037 
 2108   0.0000       5.376079       146.2905 
 2109   0.0000       5.379597       146.3863 
 2110   0.0000       5.387059       146.5893 
 2111   0.0000       5.392775       146.7449 
 2112   0.0000       5.398061       146.8887 
 2113   0.0000       5.406869       147.1284 
 2114   0.0000       5.409250       147.1932 
 2115   0.0000       5.422673       147.5584 
 2116   0.0000       5.423933       147.5927 
 2117   0.0000       5.426008       147.6492 
 2118   0.0000       5.439292       148.0107 
 2119   0.0000       5.451978       148.3559 
 2120   0.0000       5.459265       148.5542 
 2121   0.0000       5.468570       148.8073 
 2122   0.0000       5.476986       149.0364 
 2123   0.0000       5.489249       149.3701 
 2124   0.0000       5.506771       149.8468 
 2125   0.0000       5.516773       150.1190 
 2126   0.0000       5.526968       150.3964 
 2127   0.0000       5.542400       150.8164 
 2128   0.0000       5.557953       151.2396 
 2129   0.0000       5.568229       151.5192 
 2130   0.0000       5.582471       151.9068 
 2131   0.0000       5.584309       151.9568 
 2132   0.0000       5.598095       152.3319 
 2133   0.0000       5.608850       152.6246 
 2134   0.0000       5.618471       152.8864 
 2135   0.0000       5.618546       152.8884 
 2136   0.0000       5.622391       152.9930 
 2137   0.0000       5.641348       153.5089 
 2138   0.0000       5.645063       153.6100 
 2139   0.0000       5.658202       153.9675 
 2140   0.0000       5.664322       154.1340 
 2141   0.0000       5.666411       154.1909 
 2142   0.0000       5.672775       154.3641 
 2143   0.0000       5.676408       154.4629 
 2144   0.0000       5.695154       154.9730 
 2145   0.0000       5.700484       155.1180 
 2146   0.0000       5.705617       155.2577 
 2147   0.0000       5.715672       155.5313 
 2148   0.0000       5.720099       155.6518 
 2149   0.0000       5.736315       156.0931 
 2150   0.0000       5.740397       156.2041 
 2151   0.0000       5.753920       156.5721 
 2152   0.0000       5.760779       156.7588 
 2153   0.0000       5.773443       157.1034 
 2154   0.0000       5.781315       157.3176 
 2155   0.0000       5.785891       157.4421 
 2156   0.0000       5.790434       157.5657 
 2157   0.0000       5.804349       157.9444 
 2158   0.0000       5.811861       158.1488 
 2159   0.0000       5.817696       158.3076 
 2160   0.0000       5.827215       158.5666 
 2161   0.0000       5.834367       158.7612 
 2162   0.0000       5.841643       158.9592 
 2163   0.0000       5.856638       159.3672 
 2164   0.0000       5.869123       159.7070 
 2165   0.0000       5.896493       160.4517 
 2166   0.0000       5.923158       161.1773 
 2167   0.0000       5.927678       161.3003 
 2168   0.0000       5.933159       161.4495 
 2169   0.0000       5.949499       161.8941 
 2170   0.0000       5.953850       162.0125 
 2171   0.0000       5.956928       162.0963 
 2172   0.0000       5.968737       162.4176 
 2173   0.0000       5.970425       162.4635 
 2174   0.0000       5.983370       162.8158 
 2175   0.0000       5.984623       162.8499 
 2176   0.0000       5.989369       162.9790 
 2177   0.0000       5.992614       163.0673 
 2178   0.0000       5.999355       163.2507 
 2179   0.0000       6.007224       163.4649 
 2180   0.0000       6.013060       163.6237 
 2181   0.0000       6.013813       163.6442 
 2182   0.0000       6.014750       163.6697 
 2183   0.0000       6.016464       163.7163 
 2184   0.0000       6.019347       163.7948 
 2185   0.0000       6.025519       163.9627 
 2186   0.0000       6.028990       164.0571 
 2187   0.0000       6.030784       164.1060 
 2188   0.0000       6.037282       164.2828 
 2189   0.0000       6.039556       164.3447 
 2190   0.0000       6.043087       164.4408 
 2191   0.0000       6.049512       164.6156 
 2192   0.0000       6.051347       164.6655 
 2193   0.0000       6.053244       164.7171 
 2194   0.0000       6.055758       164.7855 
 2195   0.0000       6.059315       164.8823 
 2196   0.0000       6.060633       164.9182 
 2197   0.0000       6.064639       165.0272 
 2198   0.0000       6.066500       165.0779 
 2199   0.0000       6.067243       165.0981 
 2200   0.0000       6.070224       165.1792 
 2201   0.0000       6.076176       165.3411 
 2202   0.0000       6.079548       165.4329 
 2203   0.0000       6.084213       165.5598 
 2204   0.0000       6.089423       165.7016 
 2205   0.0000       6.092923       165.7969 
 2206   0.0000       6.095012       165.8537 
 2207   0.0000       6.095721       165.8730 
 2208   0.0000       6.096927       165.9058 
 2209   0.0000       6.098232       165.9413 
 2210   0.0000       6.101192       166.0219 
 2211   0.0000       6.104498       166.1118 
 2212   0.0000       6.109038       166.2354 
 2213   0.0000       6.112353       166.3256 
 2214   0.0000       6.114701       166.3895 
 2215   0.0000       6.121473       166.5738 
 2216   0.0000       6.134246       166.9213 
 2217   0.0000       6.142421       167.1438 
 2218   0.0000       6.144642       167.2042 
 2219   0.0000       6.152166       167.4090 
 2220   0.0000       6.156811       167.5353 
 2221   0.0000       6.159586       167.6109 
 2222   0.0000       6.166470       167.7982 
 2223   0.0000       6.174297       168.0112 
 2224   0.0000       6.177713       168.1041 
 2225   0.0000       6.195828       168.5971 
 2226   0.0000       6.204035       168.8204 
 2227   0.0000       6.209395       168.9662 
 2228   0.0000       6.213941       169.0899 
 2229   0.0000       6.215365       169.1287 
 2230   0.0000       6.223550       169.3514 
 2231   0.0000       6.225805       169.4128 
 2232   0.0000       6.231784       169.5755 
 2233   0.0000       6.247901       170.0140 
 2234   0.0000       6.259490       170.3294 
 2235   0.0000       6.262353       170.4073 
 2236   0.0000       6.266405       170.5175 
 2237   0.0000       6.273231       170.7033 
 2238   0.0000       6.277793       170.8274 
 2239   0.0000       6.285764       171.0443 
 2240   0.0000       6.289743       171.1526 
 2241   0.0000       6.297194       171.3554 
 2242   0.0000       6.298950       171.4031 
 2243   0.0000       6.300784       171.4530 
 2244   0.0000       6.308649       171.6671 
 2245   0.0000       6.311097       171.7337 
 2246   0.0000       6.317922       171.9194 
 2247   0.0000       6.328193       172.1989 
 2248   0.0000       6.332119       172.3057 
 2249   0.0000       6.337231       172.4448 
 2250   0.0000       6.338208       172.4714 
 2251   0.0000       6.339917       172.5179 
 2252   0.0000       6.346333       172.6925 
 2253   0.0000       6.348155       172.7421 
 2254   0.0000       6.369187       173.3144 
 2255   0.0000       6.373594       173.4343 
 2256   0.0000       6.383173       173.6950 
 2257   0.0000       6.384289       173.7253 
 2258   0.0000       6.393432       173.9741 
 2259   0.0000       6.398441       174.1104 
 2260   0.0000       6.411778       174.4733 
 2261   0.0000       6.422670       174.7697 
 2262   0.0000       6.429306       174.9503 
 2263   0.0000       6.432914       175.0485 
 2264   0.0000       6.447476       175.4447 
 2265   0.0000       6.451756       175.5612 
 2266   0.0000       6.462602       175.8563 
 2267   0.0000       6.463836       175.8899 
 2268   0.0000       6.465983       175.9483 
 2269   0.0000       6.467502       175.9897 
 2270   0.0000       6.479148       176.3066 
 2271   0.0000       6.480636       176.3471 
 2272   0.0000       6.488933       176.5728 
 2273   0.0000       6.490913       176.6267 
 2274   0.0000       6.496435       176.7770 
 2275   0.0000       6.498664       176.8376 
 2276   0.0000       6.505561       177.0253 
 2277   0.0000       6.507734       177.0844 
 2278   0.0000       6.515673       177.3005 
 2279   0.0000       6.526651       177.5992 
 2280   0.0000       6.531904       177.7422 
 2281   0.0000       6.541001       177.9897 
 2282   0.0000       6.550163       178.2390 
 2283   0.0000       6.553998       178.3434 
 2284   0.0000       6.556331       178.4068 
 2285   0.0000       6.559713       178.4989 
 2286   0.0000       6.562246       178.5678 
 2287   0.0000       6.563587       178.6043 
 2288   0.0000       6.565307       178.6511 
 2289   0.0000       6.567584       178.7130 
 2290   0.0000       6.570278       178.7863 
 2291   0.0000       6.572150       178.8373 
 2292   0.0000       6.572741       178.8534 
 2293   0.0000       6.579429       179.0354 
 2294   0.0000       6.582190       179.1105 
 2295   0.0000       6.587254       179.2483 
 2296   0.0000       6.592756       179.3980 
 2297   0.0000       6.594031       179.4327 
 2298   0.0000       6.597336       179.5226 
 2299   0.0000       6.598489       179.5540 
 2300   0.0000       6.600073       179.5971 
 2301   0.0000       6.602028       179.6503 
 2302   0.0000       6.602784       179.6709 
 2303   0.0000       6.605372       179.7413 
 2304   0.0000       6.609236       179.8465 
 2305   0.0000       6.610291       179.8752 
 2306   0.0000       6.614993       180.0031 
 2307   0.0000       6.615411       180.0145 
 2308   0.0000       6.620555       180.1545 
 2309   0.0000       6.622420       180.2052 
 2310   0.0000       6.624035       180.2492 
 2311   0.0000       6.625217       180.2813 
 2312   0.0000       6.628525       180.3713 
 2313   0.0000       6.629374       180.3944 
 2314   0.0000       6.631070       180.4406 
 2315   0.0000       6.633835       180.5158 
 2316   0.0000       6.634707       180.5396 
 2317   0.0000       6.637648       180.6196 
 2318   0.0000       6.642200       180.7435 
 2319   0.0000       6.644289       180.8003 
 2320   0.0000       6.645492       180.8330 
 2321   0.0000       6.647568       180.8895 
 2322   0.0000       6.648316       180.9099 
 2323   0.0000       6.652835       181.0329 
 2324   0.0000       6.655149       181.0958 
 2325   0.0000       6.657330       181.1552 
 2326   0.0000       6.660039       181.2289 
 2327   0.0000       6.660673       181.2461 
 2328   0.0000       6.661823       181.2774 
 2329   0.0000       6.662705       181.3014 
 2330   0.0000       6.665059       181.3655 
 2331   0.0000       6.665950       181.3897 
 2332   0.0000       6.668462       181.4581 
 2333   0.0000       6.670943       181.5256 
 2334   0.0000       6.672933       181.5797 
 2335   0.0000       6.674157       181.6131 
 2336   0.0000       6.676568       181.6787 
 2337   0.0000       6.677638       181.7078 
 2338   0.0000       6.680112       181.7751 
 2339   0.0000       6.681536       181.8138 
 2340   0.0000       6.684009       181.8811 
 2341   0.0000       6.686564       181.9507 
 2342   0.0000       6.690152       182.0483 
 2343   0.0000       6.691285       182.0791 
 2344   0.0000       6.693127       182.1292 
 2345   0.0000       6.695502       182.1939 
 2346   0.0000       6.696998       182.2346 
 2347   0.0000       6.698592       182.2779 
 2348   0.0000       6.702281       182.3783 
 2349   0.0000       6.704597       182.4414 
 2350   0.0000       6.705933       182.4777 
 2351   0.0000       6.706635       182.4968 
 2352   0.0000       6.708298       182.5421 
 2353   0.0000       6.710403       182.5993 
 2354   0.0000       6.714003       182.6973 
 2355   0.0000       6.714964       182.7235 
 2356   0.0000       6.718939       182.8316 
 2357   0.0000       6.720793       182.8821 
 2358   0.0000       6.722300       182.9231 
 2359   0.0000       6.723685       182.9608 
 2360   0.0000       6.725915       183.0215 
 2361   0.0000       6.728716       183.0977 
 2362   0.0000       6.731253       183.1667 
 2363   0.0000       6.732196       183.1924 
 2364   0.0000       6.735281       183.2763 
 2365   0.0000       6.736775       183.3170 
 2366   0.0000       6.738681       183.3688 
 2367   0.0000       6.740914       183.4296 
 2368   0.0000       6.742999       183.4863 
 2369   0.0000       6.747401       183.6061 
 2370   0.0000       6.752081       183.7335 
 2371   0.0000       6.754448       183.7979 
 2372   0.0000       6.756099       183.8428 
 2373   0.0000       6.760589       183.9650 
 2374   0.0000       6.762943       184.0290 
 2375   0.0000       6.763165       184.0351 
 2376   0.0000       6.764843       184.0807 
 2377   0.0000       6.766658       184.1301 
 2378   0.0000       6.770292       184.2290 
 2379   0.0000       6.775803       184.3790 
 2380   0.0000       6.776267       184.3916 
 2381   0.0000       6.777073       184.4135 
 2382   0.0000       6.779433       184.4777 
 2383   0.0000       6.782238       184.5541 
 2384   0.0000       6.785544       184.6440 
 2385   0.0000       6.786419       184.6679 
 2386   0.0000       6.788316       184.7195 
 2387   0.0000       6.789692       184.7569 
 2388   0.0000       6.793148       184.8510 
 2389   0.0000       6.793770       184.8679 
 2390   0.0000       6.797548       184.9707 
 2391   0.0000       6.798493       184.9964 
 2392   0.0000       6.801559       185.0798 
 2393   0.0000       6.803363       185.1289 
 2394   0.0000       6.805279       185.1810 
 2395   0.0000       6.807771       185.2489 
 2396   0.0000       6.809416       185.2936 
 2397   0.0000       6.811236       185.3432 
 2398   0.0000       6.813851       185.4143 
 2399   0.0000       6.817144       185.5039 
 2400   0.0000       6.820273       185.5891 
 2401   0.0000       6.821044       185.6100 
 2402   0.0000       6.823825       185.6857 
 2403   0.0000       6.824913       185.7153 
 2404   0.0000       6.827750       185.7925 
 2405   0.0000       6.828571       185.8149 
 2406   0.0000       6.830385       185.8642 
 2407   0.0000       6.831938       185.9065 
 2408   0.0000       6.835166       185.9943 
 2409   0.0000       6.835574       186.0054 
 2410   0.0000       6.839791       186.1202 
 2411   0.0000       6.844519       186.2488 
 2412   0.0000       6.847257       186.3233 
 2413   0.0000       6.847655       186.3342 
 2414   0.0000       6.850189       186.4031 
 2415   0.0000       6.854018       186.5073 
 2416   0.0000       6.856568       186.5767 
 2417   0.0000       6.862120       186.7278 
 2418   0.0000       6.862320       186.7332 
 2419   0.0000       6.864731       186.7988 
 2420   0.0000       6.865791       186.8277 
 2421   0.0000       6.870298       186.9503 
 2422   0.0000       6.875257       187.0853 
 2423   0.0000       6.876620       187.1223 
 2424   0.0000       6.879751       187.2075 
 2425   0.0000       6.882084       187.2710 
 2426   0.0000       6.885973       187.3768 
 2427   0.0000       6.888367       187.4420 
 2428   0.0000       6.890492       187.4998 
 2429   0.0000       6.891931       187.5390 
 2430   0.0000       6.894242       187.6019 
 2431   0.0000       6.899672       187.7496 
 2432   0.0000       6.902132       187.8166 
 2433   0.0000       6.904706       187.8866 
 2434   0.0000       6.908054       187.9777 
 2435   0.0000       6.910858       188.0540 
 2436   0.0000       6.915620       188.1836 
 2437   0.0000       6.917243       188.2277 
 2438   0.0000       6.918762       188.2691 
 2439   0.0000       6.922130       188.3607 
 2440   0.0000       6.927053       188.4947 
 2441   0.0000       6.930775       188.5960 
 2442   0.0000       6.934890       188.7080 
 2443   0.0000       6.937339       188.7746 
 2444   0.0000       6.942770       188.9224 
 2445   0.0000       6.943931       188.9540 
 2446   0.0000       6.953127       189.2042 
 2447   0.0000       6.957858       189.3329 
 2448   0.0000       6.962780       189.4669 
 2449   0.0000       6.965051       189.5287 
 2450   0.0000       6.973305       189.7533 
 2451   0.0000       6.974759       189.7929 
 2452   0.0000       6.978323       189.8898 
 2453   0.0000       6.981067       189.9645 
 2454   0.0000       6.985793       190.0931 
 2455   0.0000       6.989467       190.1931 
 2456   0.0000       6.992038       190.2630 
 2457   0.0000       6.992069       190.2639 
 2458   0.0000       7.001723       190.5266 
 2459   0.0000       7.003132       190.5649 
 2460   0.0000       7.010738       190.7719 
 2461   0.0000       7.016333       190.9241 
 2462   0.0000       7.019356       191.0064 
 2463   0.0000       7.026342       191.1965 
 2464   0.0000       7.028638       191.2590 
 2465   0.0000       7.034947       191.4306 
 2466   0.0000       7.038709       191.5330 
 2467   0.0000       7.041942       191.6210 
 2468   0.0000       7.042490       191.6359 
 2469   0.0000       7.049919       191.8380 
 2470   0.0000       7.050025       191.8409 
 2471   0.0000       7.056041       192.0046 
 2472   0.0000       7.065117       192.2516 
 2473   0.0000       7.068174       192.3348 
 2474   0.0000       7.077739       192.5951 
 2475   0.0000       7.080972       192.6830 
 2476   0.0000       7.093721       193.0300 
 2477   0.0000       7.096762       193.1127 
 2478   0.0000       7.103709       193.3017 
 2479   0.0000       7.113109       193.5575 
 2480   0.0000       7.119110       193.7208 
 2481   0.0000       7.122709       193.8188 
 2482   0.0000       7.129313       193.9985 
 2483   0.0000       7.144191       194.4033 
 2484   0.0000       7.153041       194.6442 
 2485   0.0000       7.158040       194.7802 
 2486   0.0000       7.164447       194.9545 
 2487   0.0000       7.169048       195.0797 
 2488   0.0000       7.175577       195.2574 
 2489   0.0000       7.182167       195.4367 
 2490   0.0000       7.201543       195.9640 
 2491   0.0000       7.209414       196.1781 
 2492   0.0000       7.224358       196.5848 
 2493   0.0000       7.231665       196.7836 
 2494   0.0000       7.243557       197.1072 
 2495   0.0000       7.256372       197.4559 
 2496   0.0000       7.259051       197.5288 
 2497   0.0000       7.263627       197.6534 
 2498   0.0000       7.268482       197.7854 
 2499   0.0000       7.270336       197.8359 
 2500   0.0000       7.274004       197.9357 
 2501   0.0000       7.275817       197.9851 
 2502   0.0000       7.279104       198.0745 
 2503   0.0000       7.282983       198.1801 
 2504   0.0000       7.286365       198.2721 
 2505   0.0000       7.298232       198.5950 
 2506   0.0000       7.310671       198.9335 
 2507   0.0000       7.312532       198.9841 
 2508   0.0000       7.316839       199.1013 
 2509   0.0000       7.319276       199.1676 
 2510   0.0000       7.323413       199.2802 
 2511   0.0000       7.331385       199.4971 
 2512   0.0000       7.334320       199.5770 
 2513   0.0000       7.335069       199.5974 
 2514   0.0000       7.337216       199.6558 
 2515   0.0000       7.340958       199.7576 
 2516   0.0000       7.346658       199.9127 
 2517   0.0000       7.353342       200.0946 
 2518   0.0000       7.358411       200.2325 
 2519   0.0000       7.361711       200.3223 
 2520   0.0000       7.369781       200.5419 
 2521   0.0000       7.373974       200.6560 
 2522   0.0000       7.377856       200.7617 
 2523   0.0000       7.383082       200.9039 
 2524   0.0000       7.385898       200.9805 
 2525   0.0000       7.393278       201.1813 
 2526   0.0000       7.400445       201.3763 
 2527   0.0000       7.405681       201.5188 
 2528   0.0000       7.409908       201.6338 
 2529   0.0000       7.410855       201.6596 
 2530   0.0000       7.413950       201.7438 
 2531   0.0000       7.420561       201.9237 
 2532   0.0000       7.430486       202.1938 
 2533   0.0000       7.440111       202.4557 
 2534   0.0000       7.443045       202.5356 
 2535   0.0000       7.449238       202.7041 
 2536   0.0000       7.451054       202.7535 
 2537   0.0000       7.456166       202.8926 
 2538   0.0000       7.462643       203.0688 
 2539   0.0000       7.465832       203.1556 
 2540   0.0000       7.469177       203.2466 
 2541   0.0000       7.478989       203.5136 
 2542   0.0000       7.481899       203.5928 
 2543   0.0000       7.487652       203.7494 
 2544   0.0000       7.491316       203.8491 
 2545   0.0000       7.492514       203.8817 
 2546   0.0000       7.495712       203.9687 
 2547   0.0000       7.497221       204.0098 
 2548   0.0000       7.501627       204.1297 
 2549   0.0000       7.505801       204.2432 
 2550   0.0000       7.508101       204.3058 
 2551   0.0000       7.514114       204.4694 
 2552   0.0000       7.520979       204.6562 
 2553   0.0000       7.527967       204.8464 
 2554   0.0000       7.536638       205.0824 
 2555   0.0000       7.551708       205.4924 
 2556   0.0000       7.574768       206.1199 
 2557   0.0000       7.592715       206.6083 
 2558   0.0000       7.593485       206.6292 
 2559   0.0000       7.614829       207.2100 
 2560   0.0000       7.630450       207.6351 
 2561   0.0000       7.643448       207.9888 
 2562   0.0000       7.662170       208.4983 
 2563   0.0000       7.665794       208.5969 
 2564   0.0000       7.675679       208.8658 
 2565   0.0000       7.705568       209.6792 
 2566   0.0000       7.760011       211.1606 
 2567   0.0000       7.774553       211.5563 
 2568   0.0000       7.984715       217.2751 
 2569   0.0000       8.009842       217.9589 
 2570   0.0000       8.027803       218.4476 
 2571   0.0000       8.053251       219.1401 
 2572   0.0000       8.074475       219.7176 
 2573   0.0000       8.087557       220.0736 
 2574   0.0000       8.092166       220.1990 
 2575   0.0000       8.106701       220.5945 
 2576   0.0000       8.123805       221.0600 
 2577   0.0000       8.135047       221.3659 
 2578   0.0000       8.148348       221.7278 
 2579   0.0000       8.164068       222.1556 
 2580   0.0000       8.167219       222.2413 
 2581   0.0000       8.183659       222.6887 
 2582   0.0000       8.193565       222.9582 
 2583   0.0000       8.208801       223.3728 
 2584   0.0000       8.213232       223.4934 
 2585   0.0000       8.218664       223.6412 
 2586   0.0000       8.222923       223.7571 
 2587   0.0000       8.229133       223.9261 
 2588   0.0000       8.232334       224.0132 
 2589   0.0000       8.276267       225.2087 
 2590   0.0000       8.284072       225.4211 
 2591   0.0000       8.323709       226.4996 
 2592   0.0000       8.331472       226.7109 
 2593   0.0000       8.342264       227.0045 
 2594   0.0000       8.352076       227.2716 
 2595   0.0000       8.364879       227.6199 
 2596   0.0000       8.377300       227.9579 
 2597   0.0000       8.422355       229.1839 
 2598   0.0000       8.441745       229.7116 
 2599   0.0000       8.512408       231.6344 
 2600   0.0000      12.966975       352.8493 
 2601   0.0000      12.991738       353.5232 
 2602   0.0000      13.163523       358.1977 
 2603   0.0000      13.204399       359.3100 
 2604   0.0000      13.270901       361.1196 
 2605   0.0000      13.310793       362.2051 
 2606   0.0000      13.332975       362.8087 
 2607   0.0000      13.444994       365.8569 
 2608   0.0000      13.489527       367.0687 
 2609   0.0000      13.542182       368.5015 
 2610   0.0000      13.608336       370.3016 
 2611   0.0000      13.653813       371.5391 
 2612   0.0000      13.667045       371.8992 
 2613   0.0000      13.750598       374.1728 
 2614   0.0000      13.762645       374.5006 
 2615   0.0000      13.904158       378.3514 
 2616   0.0000      13.975154       380.2833 
 2617   0.0000      14.110208       383.9583 
 2618   0.0000      14.185096       385.9961 
 2619   0.0000      14.214450       386.7949 
 2620   0.0000      14.302210       389.1829 
 2621   0.0000      14.350038       390.4844 
 2622   0.0000      14.386130       391.4665 
 2623   0.0000      14.403248       391.9323 
 2624   0.0000      14.476464       393.9246 
 2625   0.0000      14.620672       397.8487 
 2626   0.0000      14.704763       400.1370 
 2627   0.0000      14.746530       401.2735 
 2628   0.0000      14.845074       403.9550 
 2629   0.0000      14.966966       407.2719 
 2630   0.0000      15.120196       411.4415 
 2631   0.0000      15.248508       414.9330 
 2632   0.0000      15.450976       420.4424 
 2633   0.0000      15.523510       422.4162 
 2634   0.0000      16.265387       442.6037 
 2635   0.0000      16.729275       455.2267 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.115896
   1 H :    0.185121
   2 H :    0.217090
   3 C :   -0.369437
   4 H :    0.175621
   5 H :    0.199203
   6 C :    0.030037
   7 H :    0.145014
   8 H :    0.126965
   9 C :   -0.441509
  10 H :    0.184298
  11 H :    0.247531
  12 O :   -0.484731
  13 H :    0.267235
  14 O :   -0.538113
  15 H :    0.194374
  16 O :   -0.455171
  17 H :    0.243128
  18 H :    0.209495
  19 O :   -0.562769
  20 H :    0.358913
  21 H :    0.204414
  22 O :   -0.618857
  23 H :    0.368587
  24 H :    0.227049
  25 O :   -0.731119
  26 H :    0.319792
  27 H :    0.350734
  28 O :   -0.673906
  29 H :    0.292263
  30 H :    0.353327
  31 O :   -0.532624
  32 H :    0.262384
  33 H :    0.276441
  34 O :   -0.586262
  35 H :    0.316252
  36 H :    0.261330
  37 O :   -0.508967
  38 H :    0.262915
  39 H :    0.296960
  40 O :   -0.527631
  41 H :    0.318577
  42 H :    0.256696
  43 O :   -0.512645
  44 H :    0.267770
  45 H :    0.231287
  46 O :   -0.673972
  47 H :    0.343934
  48 H :    0.297410
  49 O :   -0.687697
  50 H :    0.370674
  51 H :    0.291369
  52 O :   -0.453431
  53 H :    0.218089
  54 H :    0.239349
  55 O :   -0.537158
  56 H :    0.300019
  57 H :    0.260414
  58 O :   -0.555448
  59 H :    0.229756
  60 H :    0.302789
  61 O :   -0.573852
  62 H :    0.287231
  63 H :    0.301112
  64 O :   -0.544658
  65 H :    0.301395
  66 H :    0.304522
  67 O :   -0.561719
  68 H :    0.316479
  69 H :    0.223948
  70 O :   -0.579211
  71 H :    0.287971
  72 H :    0.276497
  73 O :   -0.636563
  74 H :    0.360504
  75 H :    0.267011
  76 O :   -0.592745
  77 H :    0.321985
  78 H :    0.344053
  79 O :   -0.556312
  80 H :    0.245677
  81 H :    0.273830
  82 O :   -0.646949
  83 H :    0.332552
  84 H :    0.292195
  85 O :   -0.594637
  86 H :    0.302508
  87 H :    0.295391
  88 O :   -0.605498
  89 H :    0.339047
  90 H :    0.295089
  91 O :   -0.523468
  92 H :    0.230965
  93 H :    0.279524
  94 O :   -0.494865
  95 H :    0.238856
  96 H :    0.267626
  97 O :   -0.622153
  98 H :    0.291322
  99 H :    0.311036
 100 O :   -0.620403
 101 H :    0.334604
 102 H :    0.305338
 103 O :   -0.568380
 104 H :    0.255839
 105 H :    0.300044
 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
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
 646 Q :    0.664500
 647 Q :    0.664500
 648 Q :   -1.329000
 649 Q :    0.664500
 650 Q :    0.664500
 651 Q :   -1.329000
 652 Q :    0.664500
 653 Q :    0.664500
 654 Q :   -1.329000
 655 Q :    0.664500
 656 Q :    0.664500
 657 Q :   -1.329000
 658 Q :    0.664500
 659 Q :    0.664500
 660 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.671337
   1 H :    0.156493
   2 H :    0.130151
   3 C :   -0.323189
   4 H :    0.145510
   5 H :    0.209358
   6 C :   -0.375590
   7 H :    0.181616
   8 H :    0.185413
   9 C :   -0.594250
  10 H :    0.150610
  11 H :    0.158315
  12 O :    0.267334
  13 H :   -0.073976
  14 O :    0.319682
  15 H :   -0.016855
  16 O :    0.356229
  17 H :   -0.071385
  18 H :   -0.177722
  19 O :    0.200493
  20 H :   -0.075952
  21 H :   -0.083683
  22 O :    0.246065
  23 H :   -0.008836
  24 H :   -0.193834
  25 O :    0.209882
  26 H :   -0.165016
  27 H :   -0.081895
  28 O :    0.226757
  29 H :   -0.169694
  30 H :   -0.085361
  31 O :    0.264275
  32 H :   -0.117041
  33 H :   -0.129186
  34 O :    0.140940
  35 H :   -0.137859
  36 H :   -0.034045
  37 O :    0.293100
  38 H :   -0.074168
  39 H :   -0.112663
  40 O :    0.290291
  41 H :   -0.010787
  42 H :   -0.160748
  43 O :    0.257047
  44 H :   -0.194849
  45 H :   -0.097572
  46 O :    0.126927
  47 H :   -0.081282
  48 H :   -0.049262
  49 O :    0.098615
  50 H :   -0.117996
  51 H :   -0.086216
  52 O :    0.297143
  53 H :   -0.220327
  54 H :   -0.093011
  55 O :    0.236821
  56 H :   -0.061730
  57 H :   -0.127374
  58 O :    0.293397
  59 H :   -0.181551
  60 H :   -0.127211
  61 O :    0.179474
  62 H :   -0.089801
  63 H :   -0.068013
  64 O :    0.330407
  65 H :   -0.124767
  66 H :   -0.019784
  67 O :    0.161717
  68 H :   -0.074697
  69 H :   -0.158051
  70 O :    0.235896
  71 H :   -0.092174
  72 H :   -0.242289
  73 O :    0.150861
  74 H :   -0.102302
  75 H :   -0.085954
  76 O :    0.247277
  77 H :    0.018284
  78 H :   -0.093872
  79 O :    0.204964
  80 H :   -0.177036
  81 H :   -0.160203
  82 O :    0.151042
  83 H :   -0.040333
  84 H :   -0.189293
  85 O :    0.188464
  86 H :   -0.034821
  87 H :   -0.144316
  88 O :    0.203680
  89 H :    0.001826
  90 H :   -0.106059
  91 O :    0.217400
  92 H :   -0.126009
  93 H :   -0.112123
  94 O :    0.330887
  95 H :   -0.143833
  96 H :   -0.131630
  97 O :    0.170086
  98 H :   -0.089438
  99 H :   -0.146400
 100 O :    0.184560
 101 H :   -0.083755
 102 H :   -0.099890
 103 O :    0.195422
 104 H :   -0.198121
 105 H :   -0.096293
 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
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
 646 Q :    0.664500
 647 Q :    0.664500
 648 Q :   -1.329000
 649 Q :    0.664500
 650 Q :    0.664500
 651 Q :   -1.329000
 652 Q :    0.664500
 653 Q :    0.664500
 654 Q :   -1.329000
 655 Q :    0.664500
 656 Q :    0.664500
 657 Q :   -1.329000
 658 Q :    0.664500
 659 Q :    0.664500
 660 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.567490  s :     2.567490
      pz      :     0.856323  p :     2.538865
      px      :     0.863411
      py      :     0.819132
      dz2     :     0.163459  d :     1.075976
      dxz     :     0.236795
      dyz     :     0.230163
      dx2y2   :     0.188426
      dxy     :     0.257132
      f0      :     0.035427  f :     0.489006
      f+1     :     0.062574
      f-1     :     0.077919
      f+2     :     0.069774
      f-2     :     0.076478
      f+3     :     0.081610
      f-3     :     0.085224
  1 H s       :     0.669309  s :     0.669309
      pz      :     0.062403  p :     0.147782
      px      :     0.045964
      py      :     0.039415
      dz2     :     0.007297  d :     0.026416
      dxz     :     0.006496
      dyz     :     0.005910
      dx2y2   :     0.002519
      dxy     :     0.004194
  2 H s       :     0.674703  s :     0.674703
      pz      :     0.046989  p :     0.162847
      px      :     0.056456
      py      :     0.059403
      dz2     :     0.003619  d :     0.032299
      dxz     :     0.006896
      dyz     :     0.005925
      dx2y2   :     0.007402
      dxy     :     0.008458
  3 C s       :     2.591748  s :     2.591748
      pz      :     0.862937  p :     2.603704
      px      :     0.877263
      py      :     0.863504
      dz2     :     0.161843  d :     0.801370
      dxz     :     0.172945
      dyz     :     0.203177
      dx2y2   :     0.111714
      dxy     :     0.151691
      f0      :     0.049076  f :     0.326368
      f+1     :     0.053329
      f-1     :     0.054697
      f+2     :     0.066958
      f-2     :     0.043902
      f+3     :     0.028809
      f-3     :     0.029596
  4 H s       :     0.674221  s :     0.674221
      pz      :     0.040763  p :     0.152189
      px      :     0.062310
      py      :     0.049116
      dz2     :     0.002839  d :     0.028080
      dxz     :     0.006177
      dyz     :     0.003195
      dx2y2   :     0.008081
      dxy     :     0.007787
  5 H s       :     0.636105  s :     0.636105
      pz      :     0.041093  p :     0.131498
      px      :     0.033089
      py      :     0.057316
      dz2     :     0.004541  d :     0.023039
      dxz     :     0.002551
      dyz     :     0.006698
      dx2y2   :     0.003934
      dxy     :     0.005315
  6 C s       :     2.593435  s :     2.593435
      pz      :     0.858890  p :     2.607945
      px      :     0.879938
      py      :     0.869117
      dz2     :     0.145859  d :     0.843276
      dxz     :     0.165659
      dyz     :     0.206815
      dx2y2   :     0.140443
      dxy     :     0.184500
      f0      :     0.057809  f :     0.330934
      f+1     :     0.040525
      f-1     :     0.038319
      f+2     :     0.039375
      f-2     :     0.059456
      f+3     :     0.060178
      f-3     :     0.035272
  7 H s       :     0.650343  s :     0.650343
      pz      :     0.041920  p :     0.142285
      px      :     0.052916
      py      :     0.047449
      dz2     :     0.003321  d :     0.025757
      dxz     :     0.004547
      dyz     :     0.004200
      dx2y2   :     0.006793
      dxy     :     0.006895
  8 H s       :     0.653577  s :     0.653577
      pz      :     0.049163  p :     0.137263
      px      :     0.034976
      py      :     0.053123
      dz2     :     0.005580  d :     0.023747
      dxz     :     0.003169
      dyz     :     0.007117
      dx2y2   :     0.003330
      dxy     :     0.004551
  9 C s       :     2.582752  s :     2.582752
      pz      :     0.742060  p :     2.532994
      px      :     0.906429
      py      :     0.884506
      dz2     :     0.179187  d :     1.012574
      dxz     :     0.219718
      dyz     :     0.265894
      dx2y2   :     0.160420
      dxy     :     0.187354
      f0      :     0.100871  f :     0.465930
      f+1     :     0.070364
      f-1     :     0.069857
      f+2     :     0.061464
      f-2     :     0.071757
      f+3     :     0.057247
      f-3     :     0.034370
 10 H s       :     0.671918  s :     0.671918
      pz      :     0.038092  p :     0.149086
      px      :     0.060680
      py      :     0.050314
      dz2     :     0.003535  d :     0.028386
      dxz     :     0.005696
      dyz     :     0.003328
      dx2y2   :     0.007651
      dxy     :     0.008176
 11 H s       :     0.668583  s :     0.668583
      pz      :     0.045829  p :     0.145236
      px      :     0.042637
      py      :     0.056769
      dz2     :     0.005124  d :     0.027866
      dxz     :     0.003511
      dyz     :     0.008117
      dx2y2   :     0.004342
      dxy     :     0.006772
 12 O s       :     3.121128  s :     3.121128
      pz      :     1.288722  p :     4.212561
      px      :     1.532849
      py      :     1.390990
      dz2     :     0.085131  d :     0.328860
      dxz     :     0.065791
      dyz     :     0.109756
      dx2y2   :     0.036252
      dxy     :     0.031929
      f0      :     0.016857  f :     0.070118
      f+1     :     0.011282
      f-1     :     0.016088
      f+2     :     0.011282
      f-2     :     0.009452
      f+3     :     0.001894
      f-3     :     0.003263
 13 H s       :     0.560577  s :     0.560577
      pz      :     0.139271  p :     0.412527
      px      :     0.101280
      py      :     0.171975
      dz2     :     0.022072  d :     0.100872
      dxz     :     0.013960
      dyz     :     0.025176
      dx2y2   :     0.017368
      dxy     :     0.022297
 14 O s       :     3.107941  s :     3.107941
      pz      :     1.410782  p :     4.172527
      px      :     1.355439
      py      :     1.406306
      dz2     :     0.042430  d :     0.322001
      dxz     :     0.079782
      dyz     :     0.066784
      dx2y2   :     0.066317
      dxy     :     0.066689
      f0      :     0.004476  f :     0.077849
      f+1     :     0.012773
      f-1     :     0.012147
      f+2     :     0.014855
      f-2     :     0.012598
      f+3     :     0.007852
      f-3     :     0.013149
 15 H s       :     0.576053  s :     0.576053
      pz      :     0.135429  p :     0.343852
      px      :     0.117694
      py      :     0.090730
      dz2     :     0.024847  d :     0.096950
      dxz     :     0.024832
      dyz     :     0.017096
      dx2y2   :     0.015951
      dxy     :     0.014223
 16 O s       :     3.132906  s :     3.132906
      pz      :     1.508859  p :     4.346114
      px      :     1.500047
      py      :     1.337209
      dz2     :     0.031711  d :     0.141124
      dxz     :     0.021784
      dyz     :     0.027968
      dx2y2   :     0.034067
      dxy     :     0.025596
      f0      :     0.003141  f :     0.023627
      f+1     :     0.003161
      f-1     :     0.001821
      f+2     :     0.004947
      f-2     :     0.004270
      f+3     :     0.003535
      f-3     :     0.002753
 17 H s       :     0.606506  s :     0.606506
      pz      :     0.109261  p :     0.366546
      px      :     0.137150
      py      :     0.120135
      dz2     :     0.012476  d :     0.098333
      dxz     :     0.014762
      dyz     :     0.020282
      dx2y2   :     0.028609
      dxy     :     0.022204
 18 H s       :     0.628031  s :     0.628031
      pz      :     0.153522  p :     0.434749
      px      :     0.116704
      py      :     0.164523
      dz2     :     0.026488  d :     0.114942
      dxz     :     0.012038
      dyz     :     0.030050
      dx2y2   :     0.018118
      dxy     :     0.028248
 19 O s       :     3.206083  s :     3.206083
      pz      :     1.481901  p :     4.465865
      px      :     1.635983
      py      :     1.347981
      dz2     :     0.024907  d :     0.108552
      dxz     :     0.019163
      dyz     :     0.022176
      dx2y2   :     0.026159
      dxy     :     0.016147
      f0      :     0.001697  f :     0.019007
      f+1     :     0.002644
      f-1     :     0.005573
      f+2     :     0.000894
      f-2     :     0.002826
      f+3     :     0.001470
      f-3     :     0.003903
 20 H s       :     0.576046  s :     0.576046
      pz      :     0.080088  p :     0.412810
      px      :     0.100250
      py      :     0.232473
      dz2     :     0.007834  d :     0.087096
      dxz     :     0.000279
      dyz     :     0.025509
      dx2y2   :     0.023671
      dxy     :     0.029803
 21 H s       :     0.619715  s :     0.619715
      pz      :     0.165555  p :     0.368316
      px      :     0.118603
      py      :     0.084159
      dz2     :     0.032171  d :     0.095652
      dxz     :     0.026097
      dyz     :     0.020104
      dx2y2   :     0.008940
      dxy     :     0.008340
 22 O s       :     3.191855  s :     3.191855
      pz      :     1.612670  p :     4.426956
      px      :     1.509825
      py      :     1.304461
      dz2     :     0.027602  d :     0.115730
      dxz     :     0.009561
      dyz     :     0.012250
      dx2y2   :     0.015994
      dxy     :     0.050324
      f0      :     0.002040  f :     0.019394
      f+1     :     0.001217
      f-1     :     0.002721
      f+2     :     0.000453
      f-2     :     0.001478
      f+3     :     0.007255
      f-3     :     0.004229
 23 H s       :     0.596094  s :     0.596094
      pz      :     0.091851  p :     0.328865
      px      :     0.113690
      py      :     0.123324
      dz2     :     0.008150  d :     0.083876
      dxz     :     0.007391
      dyz     :     0.020603
      dx2y2   :     0.021023
      dxy     :     0.026709
 24 H s       :     0.630293  s :     0.630293
      pz      :     0.130470  p :     0.451165
      px      :     0.184571
      py      :     0.136123
      dz2     :     0.012829  d :     0.112376
      dxz     :     0.021089
      dyz     :     0.019992
      dx2y2   :     0.032286
      dxy     :     0.026179
 25 O s       :     3.203744  s :     3.203744
      pz      :     1.443552  p :     4.433337
      px      :     1.529002
      py      :     1.460783
      dz2     :     0.030136  d :     0.131646
      dxz     :     0.041968
      dyz     :     0.013207
      dx2y2   :     0.021959
      dxy     :     0.024375
      f0      :     0.001573  f :     0.021390
      f+1     :     0.006896
      f-1     :     0.002501
      f+2     :     0.003921
      f-2     :     0.000938
      f+3     :     0.004216
      f-3     :     0.001345
 26 H s       :     0.600206  s :     0.600206
      pz      :     0.221364  p :     0.467000
      px      :     0.151371
      py      :     0.094265
      dz2     :     0.032173  d :     0.097810
      dxz     :     0.026531
      dyz     :     0.021046
      dx2y2   :     0.008663
      dxy     :     0.009398
 27 H s       :     0.581345  s :     0.581345
      pz      :     0.079875  p :     0.418432
      px      :     0.101449
      py      :     0.237109
      dz2     :     0.010888  d :     0.082117
      dxz     :     0.004797
      dyz     :     0.019154
      dx2y2   :     0.024499
      dxy     :     0.022779
 28 O s       :     3.189091  s :     3.189091
      pz      :     1.452715  p :     4.440821
      px      :     1.464791
      py      :     1.523315
      dz2     :     0.009600  d :     0.122584
      dxz     :     0.032247
      dyz     :     0.040067
      dx2y2   :     0.035006
      dxy     :     0.005664
      f0      :     0.002625  f :     0.020747
      f+1     :     0.000755
      f-1     :     0.003053
      f+2     :     0.007854
      f-2     :     0.001822
      f+3     :     0.002627
      f-3     :     0.002011
 29 H s       :     0.602167  s :     0.602167
      pz      :     0.149323  p :     0.465404
      px      :     0.095272
      py      :     0.220809
      dz2     :     0.026009  d :     0.102124
      dxz     :     0.013389
      dyz     :     0.025599
      dx2y2   :     0.019285
      dxy     :     0.017842
 30 H s       :     0.585334  s :     0.585334
      pz      :     0.125109  p :     0.413905
      px      :     0.202576
      py      :     0.086221
      dz2     :     0.016598  d :     0.086121
      dxz     :     0.022888
      dyz     :     0.007801
      dx2y2   :     0.019375
      dxy     :     0.019460
 31 O s       :     3.178226  s :     3.178226
      pz      :     1.438846  p :     4.429194
      px      :     1.489979
      py      :     1.500369
      dz2     :     0.006633  d :     0.107806
      dxz     :     0.031238
      dyz     :     0.032160
      dx2y2   :     0.021437
      dxy     :     0.016338
      f0      :     0.002871  f :     0.020499
      f+1     :     0.001797
      f-1     :     0.001143
      f+2     :     0.006530
      f-2     :     0.003087
      f+3     :     0.001616
      f-3     :     0.003456
 32 H s       :     0.626498  s :     0.626498
      pz      :     0.118653  p :     0.391041
      px      :     0.096166
      py      :     0.176223
      dz2     :     0.022894  d :     0.099502
      dxz     :     0.011758
      dyz     :     0.025291
      dx2y2   :     0.019458
      dxy     :     0.020101
 33 H s       :     0.622879  s :     0.622879
      pz      :     0.144992  p :     0.405334
      px      :     0.161510
      py      :     0.098832
      dz2     :     0.025810  d :     0.100973
      dxz     :     0.024304
      dyz     :     0.015555
      dx2y2   :     0.018211
      dxy     :     0.017092
 34 O s       :     3.243348  s :     3.243348
      pz      :     1.459157  p :     4.510451
      px      :     1.432254
      py      :     1.619039
      dz2     :     0.026058  d :     0.086730
      dxz     :     0.011129
      dyz     :     0.012110
      dx2y2   :     0.029246
      dxy     :     0.008187
      f0      :     0.002356  f :     0.018531
      f+1     :     0.003694
      f-1     :     0.004613
      f+2     :     0.001445
      f-2     :     0.001032
      f+3     :     0.003417
      f-3     :     0.001973
 35 H s       :     0.597908  s :     0.597908
      pz      :     0.090175  p :     0.442868
      px      :     0.242711
      py      :     0.109982
      dz2     :     0.009492  d :     0.097084
      dxz     :     0.027069
      dyz     :     0.001231
      dx2y2   :     0.025752
      dxy     :     0.033539
 36 H s       :     0.611531  s :     0.611531
      pz      :     0.148798  p :     0.335302
      px      :     0.075555
      py      :     0.110948
      dz2     :     0.030399  d :     0.087213
      dxz     :     0.019026
      dyz     :     0.026531
      dx2y2   :     0.006366
      dxy     :     0.004890
 37 O s       :     3.176978  s :     3.176978
      pz      :     1.619281  p :     4.420655
      px      :     1.417962
      py      :     1.383411
      dz2     :     0.007111  d :     0.088740
      dxz     :     0.024698
      dyz     :     0.010380
      dx2y2   :     0.033033
      dxy     :     0.013519
      f0      :     0.002055  f :     0.020527
      f+1     :     0.000734
      f-1     :     0.001178
      f+2     :     0.004788
      f-2     :     0.003178
      f+3     :     0.002325
      f-3     :     0.006269
 38 H s       :     0.618241  s :     0.618241
      pz      :     0.121216  p :     0.360111
      px      :     0.157709
      py      :     0.081186
      dz2     :     0.015408  d :     0.095817
      dxz     :     0.028015
      dyz     :     0.006164
      dx2y2   :     0.025626
      dxy     :     0.020603
 39 H s       :     0.620415  s :     0.620415
      pz      :     0.121182  p :     0.388143
      px      :     0.092924
      py      :     0.174037
      dz2     :     0.010768  d :     0.104106
      dxz     :     0.001847
      dyz     :     0.035703
      dx2y2   :     0.026390
      dxy     :     0.029397
 40 O s       :     3.194032  s :     3.194032
      pz      :     1.483064  p :     4.410487
      px      :     1.372764
      py      :     1.554659
      dz2     :     0.020784  d :     0.087327
      dxz     :     0.020783
      dyz     :     0.006133
      dx2y2   :     0.019789
      dxy     :     0.019839
      f0      :     0.002675  f :     0.017863
      f+1     :     0.005865
      f-1     :     0.001693
      f+2     :     0.001115
      f-2     :     0.001151
      f+3     :     0.002374
      f-3     :     0.002989
 41 H s       :     0.600041  s :     0.600041
      pz      :     0.152570  p :     0.325469
      px      :     0.083958
      py      :     0.088940
      dz2     :     0.028565  d :     0.085277
      dxz     :     0.021470
      dyz     :     0.020323
      dx2y2   :     0.007285
      dxy     :     0.007633
 42 H s       :     0.641900  s :     0.641900
      pz      :     0.111484  p :     0.408219
      px      :     0.164775
      py      :     0.131961
      dz2     :     0.008640  d :     0.110629
      dxz     :     0.029947
      dyz     :     0.007281
      dx2y2   :     0.033629
      dxy     :     0.031131
 43 O s       :     3.192929  s :     3.192929
      pz      :     1.566461  p :     4.431414
      px      :     1.318059
      py      :     1.546894
      dz2     :     0.014944  d :     0.099121
      dxz     :     0.027768
      dyz     :     0.011287
      dx2y2   :     0.016633
      dxy     :     0.028489
      f0      :     0.002476  f :     0.019488
      f+1     :     0.000909
      f-1     :     0.000856
      f+2     :     0.002567
      f-2     :     0.005682
      f+3     :     0.003106
      f-3     :     0.003892
 44 H s       :     0.600972  s :     0.600972
      pz      :     0.140313  p :     0.491784
      px      :     0.215244
      py      :     0.136226
      dz2     :     0.014909  d :     0.102093
      dxz     :     0.028924
      dyz     :     0.007321
      dx2y2   :     0.021407
      dxy     :     0.029533
 45 H s       :     0.618814  s :     0.618814
      pz      :     0.126706  p :     0.377999
      px      :     0.102305
      py      :     0.148989
      dz2     :     0.016776  d :     0.100759
      dxz     :     0.016692
      dyz     :     0.018984
      dx2y2   :     0.027900
      dxy     :     0.020406
 46 O s       :     3.237566  s :     3.237566
      pz      :     1.631407  p :     4.551061
      px      :     1.400182
      py      :     1.519472
      dz2     :     0.008721  d :     0.067989
      dxz     :     0.018623
      dyz     :     0.004259
      dx2y2   :     0.018742
      dxy     :     0.017645
      f0      :     0.001785  f :     0.016456
      f+1     :     0.000923
      f-1     :     0.000995
      f+2     :     0.004450
      f-2     :     0.003153
      f+3     :     0.004843
      f-3     :     0.000307
 47 H s       :     0.621924  s :     0.621924
      pz      :     0.130455  p :     0.364941
      px      :     0.145398
      py      :     0.089088
      dz2     :     0.019202  d :     0.094418
      dxz     :     0.027496
      dyz     :     0.007396
      dx2y2   :     0.019276
      dxy     :     0.021049
 48 H s       :     0.606460  s :     0.606460
      pz      :     0.102214  p :     0.354426
      px      :     0.098671
      py      :     0.153541
      dz2     :     0.009922  d :     0.088376
      dxz     :     0.010521
      dyz     :     0.020200
      dx2y2   :     0.027584
      dxy     :     0.020149
 49 O s       :     3.238602  s :     3.238602
      pz      :     1.586378  p :     4.557235
      px      :     1.647801
      py      :     1.323056
      dz2     :     0.016245  d :     0.088507
      dxz     :     0.018244
      dyz     :     0.019258
      dx2y2   :     0.021125
      dxy     :     0.013635
      f0      :     0.000768  f :     0.017042
      f+1     :     0.002307
      f-1     :     0.003399
      f+2     :     0.002048
      f-2     :     0.003815
      f+3     :     0.003112
      f-3     :     0.001593
 50 H s       :     0.587519  s :     0.587519
      pz      :     0.198338  p :     0.439714
      px      :     0.146447
      py      :     0.094929
      dz2     :     0.024649  d :     0.090763
      dxz     :     0.019557
      dyz     :     0.018949
      dx2y2   :     0.013994
      dxy     :     0.013613
 51 H s       :     0.626174  s :     0.626174
      pz      :     0.100386  p :     0.365385
      px      :     0.112179
      py      :     0.152821
      dz2     :     0.008626  d :     0.094657
      dxz     :     0.001903
      dyz     :     0.029228
      dx2y2   :     0.023422
      dxy     :     0.031479
 52 O s       :     3.176974  s :     3.176974
      pz      :     1.443574  p :     4.420053
      px      :     1.361592
      py      :     1.614887
      dz2     :     0.030796  d :     0.087298
      dxz     :     0.011986
      dyz     :     0.010305
      dx2y2   :     0.023713
      dxy     :     0.010499
      f0      :     0.003869  f :     0.018532
      f+1     :     0.004921
      f-1     :     0.003014
      f+2     :     0.000630
      f-2     :     0.000940
      f+3     :     0.003355
      f-3     :     0.001803
 53 H s       :     0.636983  s :     0.636983
      pz      :     0.211036  p :     0.467712
      px      :     0.110258
      py      :     0.146418
      dz2     :     0.039379  d :     0.115632
      dxz     :     0.028764
      dyz     :     0.037225
      dx2y2   :     0.005634
      dxy     :     0.004630
 54 H s       :     0.625567  s :     0.625567
      pz      :     0.088866  p :     0.370066
      px      :     0.165453
      py      :     0.115747
      dz2     :     0.009353  d :     0.097378
      dxz     :     0.028116
      dyz     :     0.001045
      dx2y2   :     0.025314
      dxy     :     0.033551
 55 O s       :     3.195274  s :     3.195274
      pz      :     1.398927  p :     4.468762
      px      :     1.521040
      py      :     1.548795
      dz2     :     0.027517  d :     0.082217
      dxz     :     0.017294
      dyz     :     0.012647
      dx2y2   :     0.004197
      dxy     :     0.020561
      f0      :     0.003546  f :     0.016926
      f+1     :     0.002564
      f-1     :     0.003778
      f+2     :     0.000623
      f-2     :     0.002819
      f+3     :     0.002393
      f-3     :     0.001204
 56 H s       :     0.612689  s :     0.612689
      pz      :     0.082851  p :     0.356080
      px      :     0.129180
      py      :     0.144049
      dz2     :     0.013643  d :     0.092961
      dxz     :     0.012262
      dyz     :     0.014592
      dx2y2   :     0.028617
      dxy     :     0.023847
 57 H s       :     0.628482  s :     0.628482
      pz      :     0.168168  p :     0.393217
      px      :     0.108788
      py      :     0.116261
      dz2     :     0.035534  d :     0.105674
      dxz     :     0.028533
      dyz     :     0.030874
      dx2y2   :     0.004693
      dxy     :     0.006041
 58 O s       :     3.160998  s :     3.160998
      pz      :     1.506266  p :     4.462415
      px      :     1.306670
      py      :     1.649479
      dz2     :     0.018716  d :     0.067453
      dxz     :     0.023508
      dyz     :     0.003438
      dx2y2   :     0.019245
      dxy     :     0.002546
      f0      :     0.002505  f :     0.015737
      f+1     :     0.006919
      f-1     :     0.000187
      f+2     :     0.002194
      f-2     :     0.000139
      f+3     :     0.002725
      f-3     :     0.001067
 59 H s       :     0.634769  s :     0.634769
      pz      :     0.201369  p :     0.437611
      px      :     0.107607
      py      :     0.128635
      dz2     :     0.035062  d :     0.109170
      dxz     :     0.023803
      dyz     :     0.029592
      dx2y2   :     0.009207
      dxy     :     0.011507
 60 H s       :     0.629332  s :     0.629332
      pz      :     0.108818  p :     0.392882
      px      :     0.161422
      py      :     0.122643
      dz2     :     0.008742  d :     0.104997
      dxz     :     0.034092
      dyz     :     0.001945
      dx2y2   :     0.023214
      dxy     :     0.037005
 61 O s       :     3.219496  s :     3.219496
      pz      :     1.674019  p :     4.522345
      px      :     1.540708
      py      :     1.307618
      dz2     :     0.009972  d :     0.062863
      dxz     :     0.005616
      dyz     :     0.002570
      dx2y2   :     0.017967
      dxy     :     0.026739
      f0      :     0.001101  f :     0.015823
      f+1     :     0.001015
      f-1     :     0.002201
      f+2     :     0.000643
      f-2     :     0.001180
      f+3     :     0.004873
      f-3     :     0.004809
 62 H s       :     0.621257  s :     0.621257
      pz      :     0.116626  p :     0.370790
      px      :     0.155389
      py      :     0.098775
      dz2     :     0.011576  d :     0.097755
      dxz     :     0.021463
      dyz     :     0.013491
      dx2y2   :     0.028371
      dxy     :     0.022855
 63 H s       :     0.617235  s :     0.617235
      pz      :     0.105851  p :     0.357413
      px      :     0.105954
      py      :     0.145609
      dz2     :     0.008426  d :     0.093364
      dxz     :     0.004157
      dyz     :     0.028726
      dx2y2   :     0.022229
      dxy     :     0.029826
 64 O s       :     3.165092  s :     3.165092
      pz      :     1.455273  p :     4.352273
      px      :     1.544953
      py      :     1.352047
      dz2     :     0.013169  d :     0.126374
      dxz     :     0.052702
      dyz     :     0.029447
      dx2y2   :     0.017772
      dxy     :     0.013284
      f0      :     0.002540  f :     0.025854
      f+1     :     0.004473
      f-1     :     0.003523
      f+2     :     0.006035
      f-2     :     0.005691
      f+3     :     0.000544
      f-3     :     0.003047
 65 H s       :     0.586589  s :     0.586589
      pz      :     0.174564  p :     0.434868
      px      :     0.151456
      py      :     0.108848
      dz2     :     0.027899  d :     0.103310
      dxz     :     0.023467
      dyz     :     0.019938
      dx2y2   :     0.018898
      dxy     :     0.013107
 66 H s       :     0.590626  s :     0.590626
      pz      :     0.109319  p :     0.338095
      px      :     0.091861
      py      :     0.136914
      dz2     :     0.013158  d :     0.091064
      dxz     :     0.006814
      dyz     :     0.027798
      dx2y2   :     0.020166
      dxy     :     0.023128
 67 O s       :     3.218324  s :     3.218324
      pz      :     1.596254  p :     4.522642
      px      :     1.555321
      py      :     1.371067
      dz2     :     0.007051  d :     0.078737
      dxz     :     0.013948
      dyz     :     0.018219
      dx2y2   :     0.009765
      dxy     :     0.029755
      f0      :     0.001027  f :     0.018579
      f+1     :     0.001646
      f-1     :     0.002434
      f+2     :     0.000673
      f-2     :     0.004850
      f+3     :     0.004756
      f-3     :     0.003193
 68 H s       :     0.591030  s :     0.591030
      pz      :     0.103073  p :     0.393335
      px      :     0.134022
      py      :     0.156240
      dz2     :     0.009654  d :     0.090332
      dxz     :     0.010243
      dyz     :     0.019893
      dx2y2   :     0.024713
      dxy     :     0.025829
 69 H s       :     0.639675  s :     0.639675
      pz      :     0.142369  p :     0.408905
      px      :     0.154477
      py      :     0.112059
      dz2     :     0.026192  d :     0.109471
      dxz     :     0.021765
      dyz     :     0.016591
      dx2y2   :     0.023642
      dxy     :     0.021282
 70 O s       :     3.185119  s :     3.185119
      pz      :     1.389194  p :     4.488899
      px      :     1.620003
      py      :     1.479702
      dz2     :     0.019394  d :     0.072725
      dxz     :     0.018966
      dyz     :     0.021062
      dx2y2   :     0.012396
      dxy     :     0.000907
      f0      :     0.003083  f :     0.017361
      f+1     :     0.004004
      f-1     :     0.001601
      f+2     :     0.003976
      f-2     :     0.001833
      f+3     :     0.000433
      f-3     :     0.002431
 71 H s       :     0.621936  s :     0.621936
      pz      :     0.095564  p :     0.372035
      px      :     0.111022
      py      :     0.165450
      dz2     :     0.018545  d :     0.098203
      dxz     :     0.008451
      dyz     :     0.023364
      dx2y2   :     0.021980
      dxy     :     0.025864
 72 H s       :     0.621375  s :     0.621375
      pz      :     0.228814  p :     0.508745
      px      :     0.166275
      py      :     0.113657
      dz2     :     0.033952  d :     0.112169
      dxz     :     0.029898
      dyz     :     0.029560
      dx2y2   :     0.010064
      dxy     :     0.008695
 73 O s       :     3.221321  s :     3.221321
      pz      :     1.333731  p :     4.531933
      px      :     1.560309
      py      :     1.637893
      dz2     :     0.033285  d :     0.080879
      dxz     :     0.020058
      dyz     :     0.009790
      dx2y2   :     0.005216
      dxy     :     0.012530
      f0      :     0.005587  f :     0.015006
      f+1     :     0.002008
      f-1     :     0.001206
      f+2     :     0.000956
      f-2     :     0.003287
      f+3     :     0.000463
      f-3     :     0.001500
 74 H s       :     0.602063  s :     0.602063
      pz      :     0.215814  p :     0.409587
      px      :     0.092140
      py      :     0.101633
      dz2     :     0.030375  d :     0.090652
      dxz     :     0.028161
      dyz     :     0.030664
      dx2y2   :     0.000825
      dxy     :     0.000626
 75 H s       :     0.629255  s :     0.629255
      pz      :     0.090226  p :     0.362300
      px      :     0.146448
      py      :     0.125625
      dz2     :     0.018387  d :     0.094400
      dxz     :     0.019319
      dyz     :     0.013372
      dx2y2   :     0.022750
      dxy     :     0.020572
 76 O s       :     3.198778  s :     3.198778
      pz      :     1.384862  p :     4.412518
      px      :     1.489228
      py      :     1.538427
      dz2     :     0.013518  d :     0.119546
      dxz     :     0.041405
      dyz     :     0.025468
      dx2y2   :     0.014969
      dxy     :     0.024185
      f0      :     0.002412  f :     0.021882
      f+1     :     0.004100
      f-1     :     0.000905
      f+2     :     0.003450
      f-2     :     0.006396
      f+3     :     0.001463
      f-3     :     0.003155
 77 H s       :     0.588857  s :     0.588857
      pz      :     0.115921  p :     0.311545
      px      :     0.110395
      py      :     0.085229
      dz2     :     0.021404  d :     0.081314
      dxz     :     0.023311
      dyz     :     0.015736
      dx2y2   :     0.009858
      dxy     :     0.011005
 78 H s       :     0.613032  s :     0.613032
      pz      :     0.112631  p :     0.377956
      px      :     0.136783
      py      :     0.128542
      dz2     :     0.022638  d :     0.102884
      dxz     :     0.021144
      dyz     :     0.016722
      dx2y2   :     0.021715
      dxy     :     0.020664
 79 O s       :     3.193349  s :     3.193349
      pz      :     1.294381  p :     4.501898
      px      :     1.555913
      py      :     1.651604
      dz2     :     0.021546  d :     0.082537
      dxz     :     0.036422
      dyz     :     0.008275
      dx2y2   :     0.004058
      dxy     :     0.012236
      f0      :     0.001850  f :     0.017252
      f+1     :     0.006856
      f-1     :     0.001254
      f+2     :     0.002989
      f-2     :     0.003073
      f+3     :     0.000335
      f-3     :     0.000895
 80 H s       :     0.611331  s :     0.611331
      pz      :     0.128226  p :     0.463924
      px      :     0.190237
      py      :     0.145461
      dz2     :     0.023976  d :     0.101781
      dxz     :     0.023263
      dyz     :     0.018144
      dx2y2   :     0.017845
      dxy     :     0.018553
 81 H s       :     0.619820  s :     0.619820
      pz      :     0.179532  p :     0.440423
      px      :     0.139776
      py      :     0.121115
      dz2     :     0.027280  d :     0.099961
      dxz     :     0.029747
      dyz     :     0.028866
      dx2y2   :     0.006679
      dxy     :     0.007389
 82 O s       :     3.226588  s :     3.226588
      pz      :     1.573915  p :     4.534167
      px      :     1.620855
      py      :     1.339396
      dz2     :     0.012622  d :     0.072459
      dxz     :     0.019223
      dyz     :     0.009293
      dx2y2   :     0.023247
      dxy     :     0.008075
      f0      :     0.000235  f :     0.015744
      f+1     :     0.002802
      f-1     :     0.003506
      f+2     :     0.001766
      f-2     :     0.002427
      f+3     :     0.000623
      f-3     :     0.004386
 83 H s       :     0.616458  s :     0.616458
      pz      :     0.085951  p :     0.338266
      px      :     0.092710
      py      :     0.159605
      dz2     :     0.007995  d :     0.085609
      dxz     :     0.000054
      dyz     :     0.026097
      dx2y2   :     0.023541
      dxy     :     0.027923
 84 H s       :     0.615755  s :     0.615755
      pz      :     0.187046  p :     0.472392
      px      :     0.185901
      py      :     0.099446
      dz2     :     0.030687  d :     0.101145
      dxz     :     0.024524
      dyz     :     0.016254
      dx2y2   :     0.017084
      dxy     :     0.012596
 85 O s       :     3.217562  s :     3.217562
      pz      :     1.363667  p :     4.465835
      px      :     1.580711
      py      :     1.521457
      dz2     :     0.016596  d :     0.107019
      dxz     :     0.021391
      dyz     :     0.037892
      dx2y2   :     0.017797
      dxy     :     0.013342
      f0      :     0.003067  f :     0.021120
      f+1     :     0.000307
      f-1     :     0.005524
      f+2     :     0.003507
      f-2     :     0.004737
      f+3     :     0.000580
      f-3     :     0.003397
 86 H s       :     0.606895  s :     0.606895
      pz      :     0.136902  p :     0.339434
      px      :     0.089375
      py      :     0.113157
      dz2     :     0.025842  d :     0.088492
      dxz     :     0.021720
      dyz     :     0.027445
      dx2y2   :     0.007068
      dxy     :     0.006417
 87 H s       :     0.593055  s :     0.593055
      pz      :     0.131523  p :     0.455778
      px      :     0.190084
      py      :     0.134171
      dz2     :     0.018912  d :     0.095483
      dxz     :     0.018061
      dyz     :     0.015232
      dx2y2   :     0.023074
      dxy     :     0.020204
 88 O s       :     3.228672  s :     3.228672
      pz      :     1.392099  p :     4.463589
      px      :     1.423228
      py      :     1.648261
      dz2     :     0.030140  d :     0.084405
      dxz     :     0.023332
      dyz     :     0.002115
      dx2y2   :     0.014942
      dxy     :     0.013875
      f0      :     0.006005  f :     0.019654
      f+1     :     0.004996
      f-1     :     0.001558
      f+2     :     0.001383
      f-2     :     0.000716
      f+3     :     0.001089
      f-3     :     0.003906
 89 H s       :     0.600234  s :     0.600234
      pz      :     0.154644  p :     0.316891
      px      :     0.072073
      py      :     0.090174
      dz2     :     0.031711  d :     0.081050
      dxz     :     0.020446
      dyz     :     0.024815
      dx2y2   :     0.001856
      dxy     :     0.002222
 90 H s       :     0.623762  s :     0.623762
      pz      :     0.087554  p :     0.381594
      px      :     0.159168
      py      :     0.134872
      dz2     :     0.009406  d :     0.100703
      dxz     :     0.022095
      dyz     :     0.006681
      dx2y2   :     0.033220
      dxy     :     0.029301
 91 O s       :     3.190528  s :     3.190528
      pz      :     1.536293  p :     4.499140
      px      :     1.531864
      py      :     1.430983
      dz2     :     0.011600  d :     0.077812
      dxz     :     0.024855
      dyz     :     0.006230
      dx2y2   :     0.019798
      dxy     :     0.015329
      f0      :     0.000334  f :     0.015119
      f+1     :     0.003160
      f-1     :     0.002529
      f+2     :     0.003638
      f-2     :     0.000585
      f+3     :     0.002284
      f-3     :     0.002588
 92 H s       :     0.643070  s :     0.643070
      pz      :     0.153395  p :     0.382446
      px      :     0.143365
      py      :     0.085686
      dz2     :     0.030436  d :     0.100492
      dxz     :     0.025787
      dyz     :     0.014525
      dx2y2   :     0.016227
      dxy     :     0.013517
 93 H s       :     0.614728  s :     0.614728
      pz      :     0.097714  p :     0.401546
      px      :     0.110780
      py      :     0.193053
      dz2     :     0.009646  d :     0.095850
      dxz     :     0.003496
      dyz     :     0.026434
      dx2y2   :     0.028959
      dxy     :     0.027315
 94 O s       :     3.157890  s :     3.157890
      pz      :     1.647824  p :     4.418197
      px      :     1.457106
      py      :     1.313268
      dz2     :     0.013564  d :     0.075615
      dxz     :     0.002544
      dyz     :     0.003321
      dx2y2   :     0.027533
      dxy     :     0.028653
      f0      :     0.001182  f :     0.017411
      f+1     :     0.001351
      f-1     :     0.001868
      f+2     :     0.001029
      f-2     :     0.001050
      f+3     :     0.002927
      f-3     :     0.008003
 95 H s       :     0.636196  s :     0.636196
      pz      :     0.129238  p :     0.400165
      px      :     0.175436
      py      :     0.095491
      dz2     :     0.010662  d :     0.107472
      dxz     :     0.029565
      dyz     :     0.009796
      dx2y2   :     0.034367
      dxy     :     0.023081
 96 H s       :     0.630054  s :     0.630054
      pz      :     0.125118  p :     0.395640
      px      :     0.104889
      py      :     0.165633
      dz2     :     0.009707  d :     0.105936
      dxz     :     0.001282
      dyz     :     0.037631
      dx2y2   :     0.023060
      dxy     :     0.034257
 97 O s       :     3.221650  s :     3.221650
      pz      :     1.515366  p :     4.524138
      px      :     1.454519
      py      :     1.554254
      dz2     :     0.014736  d :     0.066809
      dxz     :     0.021501
      dyz     :     0.001088
      dx2y2   :     0.006233
      dxy     :     0.023251
      f0      :     0.000906  f :     0.017317
      f+1     :     0.004976
      f-1     :     0.002442
      f+2     :     0.001878
      f-2     :     0.002411
      f+3     :     0.003582
      f-3     :     0.001121
 98 H s       :     0.621305  s :     0.621305
      pz      :     0.156097  p :     0.371177
      px      :     0.111472
      py      :     0.103608
      dz2     :     0.031853  d :     0.096956
      dxz     :     0.023357
      dyz     :     0.020706
      dx2y2   :     0.008907
      dxy     :     0.012133
 99 H s       :     0.610681  s :     0.610681
      pz      :     0.099462  p :     0.437819
      px      :     0.140858
      py      :     0.197499
      dz2     :     0.008138  d :     0.097899
      dxz     :     0.014007
      dyz     :     0.017856
      dx2y2   :     0.033871
      dxy     :     0.024028
100 O s       :     3.228499  s :     3.228499
      pz      :     1.560665  p :     4.489278
      px      :     1.395320
      py      :     1.533293
      dz2     :     0.010717  d :     0.079096
      dxz     :     0.012226
      dyz     :     0.017377
      dx2y2   :     0.025026
      dxy     :     0.013749
      f0      :     0.001662  f :     0.018566
      f+1     :     0.001964
      f-1     :     0.001237
      f+2     :     0.004105
      f-2     :     0.001695
      f+3     :     0.003638
      f-3     :     0.004265
101 H s       :     0.600450  s :     0.600450
      pz      :     0.101165  p :     0.393935
      px      :     0.189470
      py      :     0.103300
      dz2     :     0.011264  d :     0.089370
      dxz     :     0.024869
      dyz     :     0.004030
      dx2y2   :     0.022121
      dxy     :     0.027086
102 H s       :     0.616648  s :     0.616648
      pz      :     0.127602  p :     0.382784
      px      :     0.089497
      py      :     0.165685
      dz2     :     0.021742  d :     0.100458
      dxz     :     0.009313
      dyz     :     0.026662
      dx2y2   :     0.023389
      dxy     :     0.019352
103 O s       :     3.193304  s :     3.193304
      pz      :     1.594087  p :     4.519898
      px      :     1.445807
      py      :     1.480005
      dz2     :     0.007314  d :     0.075373
      dxz     :     0.019592
      dyz     :     0.004180
      dx2y2   :     0.023687
      dxy     :     0.020599
      f0      :     0.001204  f :     0.016004
      f+1     :     0.001631
      f-1     :     0.001836
      f+2     :     0.003691
      f-2     :     0.000920
      f+3     :     0.004516
      f-3     :     0.002205
104 H s       :     0.634025  s :     0.634025
      pz      :     0.157692  p :     0.455618
      px      :     0.192598
      py      :     0.105329
      dz2     :     0.026023  d :     0.108478
      dxz     :     0.027389
      dyz     :     0.010777
      dx2y2   :     0.019768
      dxy     :     0.024521
105 H s       :     0.614785  s :     0.614785
      pz      :     0.098239  p :     0.390089
      px      :     0.094098
      py      :     0.197752
      dz2     :     0.009403  d :     0.091419
      dxz     :     0.005914
      dyz     :     0.024974
      dx2y2   :     0.027947
      dxy     :     0.023182
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 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
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218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
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229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
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248 Q 
249 Q 
250 Q 
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252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
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306 Q 
307 Q 
308 Q 
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310 Q 
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312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
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320 Q 
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322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
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338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
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347 Q 
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349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
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394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
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405 Q 
406 Q 
407 Q 
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412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
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418 Q 
419 Q 
420 Q 
421 Q 
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425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
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443 Q 
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445 Q 
446 Q 
447 Q 
448 Q 
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450 Q 
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452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 Q 
640 Q 
641 Q 
642 Q 
643 Q 
644 Q 
645 Q 
646 Q 
647 Q 
648 Q 
649 Q 
650 Q 
651 Q 
652 Q 
653 Q 
654 Q 
655 Q 
656 Q 
657 Q 
658 Q 
659 Q 
660 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      6.1159     6.0000    -0.1159     3.6308     3.6308    -0.0000
  1 H      0.8149     1.0000     0.1851     0.9763     0.9763    -0.0000
  2 H      0.7829     1.0000     0.2171     0.9600     0.9600    -0.0000
  3 C      6.3694     6.0000    -0.3694     3.8184     3.8184     0.0000
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525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
640 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
641 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
642 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
643 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
644 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
645 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
646 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
647 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
648 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
649 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
650 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
651 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
652 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
653 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
654 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
655 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
656 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
657 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
658 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
659 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
660 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9861 B(  0-C ,  2-H ) :   0.9713 B(  0-C ,  3-C ) :   0.8526 
B(  0-C , 14-O ) :   0.7824 B(  3-C ,  4-H ) :   0.9983 B(  3-C ,  5-H ) :   0.9774 
B(  3-C ,  6-C ) :   0.8966 B(  6-C ,  7-H ) :   0.9864 B(  6-C ,  8-H ) :   0.9451 
B(  6-C ,  9-C ) :   0.7496 B(  9-C , 10-H ) :   1.0478 B(  9-C , 11-H ) :   0.9898 
B(  9-C , 12-O ) :   0.8323 B( 12-O , 13-H ) :   0.8995 B( 14-O , 15-H ) :   0.9548 
B( 16-O , 17-H ) :   0.9247 B( 16-O , 18-H ) :   0.9743 B( 19-O , 20-H ) :   0.8454 
B( 19-O , 21-H ) :   0.9472 B( 22-O , 23-H ) :   0.8951 B( 22-O , 24-H ) :   0.9580 
B( 25-O , 26-H ) :   0.8700 B( 25-O , 27-H ) :   0.8608 B( 28-O , 29-H ) :   0.9128 
B( 28-O , 30-H ) :   0.9109 B( 28-O , 88-O ) :   0.1086 B( 31-O , 32-H ) :   0.9198 
B( 31-O , 33-H ) :   0.9090 B( 34-O , 35-H ) :   0.8608 B( 34-O , 36-H ) :   0.9632 
B( 37-O , 38-H ) :   0.9292 B( 37-O , 39-H ) :   0.9279 B( 40-O , 41-H ) :   0.9251 
B( 40-O , 42-H ) :   0.9650 B( 43-O , 44-H ) :   0.9092 B( 43-O , 45-H ) :   0.9706 
B( 46-O , 47-H ) :   0.8956 B( 46-O , 48-H ) :   0.8690 B( 49-O , 50-H ) :   0.8090 
B( 49-O , 51-H ) :   0.9430 B( 52-O , 53-H ) :   0.9218 B( 52-O , 54-H ) :   0.9592 
B( 55-O , 56-H ) :   0.9416 B( 55-O , 57-H ) :   0.9428 B( 58-O , 59-H ) :   0.9618 
B( 58-O , 60-H ) :   0.9269 B( 61-O , 62-H ) :   0.9606 B( 61-O , 63-H ) :   0.9532 
B( 64-O , 65-H ) :   0.8633 B( 64-O , 66-H ) :   0.9213 B( 67-O , 68-H ) :   0.8690 
B( 67-O , 69-H ) :   0.9754 B( 70-O , 71-H ) :   0.9565 B( 70-O , 72-H ) :   0.9022 
B( 73-O , 74-H ) :   0.8545 B( 73-O , 75-H ) :   0.9715 B( 76-O , 77-H ) :   0.9121 
B( 76-O , 78-H ) :   0.9152 B( 79-O , 80-H ) :   0.9005 B( 79-O , 81-H ) :   0.9215 
B( 82-O , 83-H ) :   0.8984 B( 82-O , 84-H ) :   0.9061 B( 85-O , 86-H ) :   0.9417 
B( 85-O , 87-H ) :   0.8771 B( 88-O , 89-H ) :   0.8991 B( 88-O , 90-H ) :   0.9335 
B( 91-O , 92-H ) :   0.9703 B( 91-O , 93-H ) :   0.9115 B( 94-O , 95-H ) :   0.9708 
B( 94-O , 96-H ) :   0.9525 B( 97-O , 98-H ) :   0.9324 B( 97-O , 99-H ) :   0.9090 
B(100-O ,101-H ) :   0.8543 B(100-O ,102-H ) :   0.9421 B(103-O ,104-H ) :   0.9612 
B(103-O ,105-H ) :   0.9143 

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

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

Total SCF time: 0 days 0 hours 10 min 30 sec 

Total time                  ....     630.503 sec
Sum of individual times     ....     612.202 sec  ( 97.1%)

Fock matrix formation       ....     542.560 sec  ( 86.1%)
  Split-RI-J                ....      45.363 sec  (  8.4% of F)
  Chain of spheres X        ....     457.082 sec  ( 84.2% of F)
  XC integration            ....      31.852 sec  (  5.9% of F)
    Basis function eval.    ....       5.973 sec  ( 18.8% of XC)
    Density eval.           ....      12.683 sec  ( 39.8% of XC)
    XC-Functional eval.     ....       0.300 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.826 sec  ( 24.6% of XC)
Diagonalization             ....      11.095 sec  (  1.8%)
Density matrix formation    ....       2.023 sec  (  0.3%)
Population analysis         ....       3.479 sec  (  0.6%)
Initial guess               ....       5.653 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.029 sec  (  1.9%)
SOSCF solution              ....      11.511 sec  (  1.8%)
Grid generation             ....      23.851 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 1099.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2781.251087340356
-------------------------   --------------------



           ************************************************************
           *        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                  ...  661
Basis set dimensions             ... 2636
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 27.3 sec)
RI-J gradient            (SHARK) ... done ( 10.7 sec)
COSX-gradient                    ... done (130.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1665 FIXED CARTESIAN COORDINATES
   1   C   :    0.038052348    0.018785221   -0.019909793
   2   H   :   -0.001726137   -0.005561479    0.002345896
   3   H   :   -0.014300557   -0.026730857   -0.009088397
   4   C   :   -0.034214472   -0.040339641    0.010384455
   5   H   :   -0.003509654    0.004287086    0.000495465
   6   H   :   -0.004227548    0.025068565    0.022558009
   7   C   :    0.030396871    0.002224185    0.002615237
   8   H   :   -0.014126141    0.013108900    0.000169861
   9   H   :    0.007516051   -0.017166245   -0.025681381
  10   C   :    0.008308750    0.015144210    0.005683040
  11   H   :   -0.001824219    0.001357970   -0.007455595
  12   H   :   -0.007601438   -0.006032505    0.003718927
  13   O   :   -0.001401426   -0.011092397   -0.019202830
  14   H   :    0.007877510   -0.001665875    0.006608574
  15   O   :   -0.007041630    0.009442545    0.008679233
  16   H   :    0.005163956    0.006227701    0.012793319
  17   O   :    0.000681316    0.041675492    0.028235016
  18   H   :   -0.005546576    0.001839201   -0.003811973
  19   H   :    0.006692714   -0.043998807   -0.028228965
  20   O   :   -0.008144836    0.015494356   -0.008383437
  21   H   :    0.001504026   -0.024397217   -0.004617163
  22   H   :    0.003975660    0.014016767    0.014471907
  23   O   :    0.004086097   -0.067836482   -0.021511540
  24   H   :    0.022853932    0.035862389    0.007283764
  25   H   :   -0.031019231    0.034015829    0.011180063
  26   O   :    0.011013871    0.015049726    0.014677490
  27   H   :    0.009017068    0.007977883    0.002050466
  28   H   :   -0.008229179   -0.028912316   -0.021161942
  29   O   :    0.018263285   -0.011203349    0.022916505
  30   H   :    0.000400059    0.015931228   -0.001343576
  31   H   :   -0.020825795   -0.002959300   -0.011274800
  32   O   :   -0.003975693   -0.012040366   -0.017639368
  33   H   :   -0.002988999    0.003243379    0.004117942
  34   H   :   -0.005090958    0.005831211    0.008518689
  35   O   :   -0.006785191   -0.020847192    0.039287916
  36   H   :   -0.004986333    0.008492985   -0.010528806
  37   H   :   -0.002456810    0.015071645   -0.029815525
  38   O   :    0.014831219   -0.017424514   -0.007711603
  39   H   :   -0.009860113    0.001719297    0.001662155
  40   H   :   -0.006803116    0.029844524   -0.008151474
  41   O   :    0.049690433   -0.026648558    0.013024028
  42   H   :   -0.014422655    0.005520835   -0.027169699
  43   H   :   -0.034663130    0.025136935    0.014972903
  44   O   :   -0.009117630   -0.005197757   -0.001472676
  45   H   :    0.019573185    0.006000016    0.003370817
  46   H   :   -0.017198002    0.000526364    0.002477692
  47   O   :   -0.008917708    0.019585136    0.002144135
  48   H   :    0.008798069    0.010752490    0.004454892
  49   H   :   -0.014278343   -0.028817670   -0.006992827
  50   O   :    0.012864639   -0.003852158    0.005474320
  51   H   :   -0.005499898    0.019584680    0.012677703
  52   H   :   -0.010936805   -0.012097813   -0.001347581
  53   O   :   -0.023294587   -0.011783376    0.050008019
  54   H   :    0.020469922    0.012508440   -0.056483247
  55   H   :    0.001812060   -0.005558315    0.006011646
  56   O   :   -0.015891217    0.004352160   -0.026589527
  57   H   :    0.003742721   -0.008773685   -0.001175724
  58   H   :    0.005394059    0.004855213    0.019863607
  59   O   :    0.002595694   -0.004203261    0.056454023
  60   H   :   -0.016466692   -0.001022662   -0.037768990
  61   H   :    0.028176497    0.000977786   -0.015926579
  62   O   :   -0.002263823    0.016321378   -0.004012182
  63   H   :   -0.002090578   -0.003058297   -0.003002572
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 622   Q   :    0.043637798   -0.089582402    0.231034371
 623   Q   :    0.035469302   -0.188601154   -0.203406106
 624   Q   :   -0.183558990    0.240061972    0.023648572
 625   Q   :    0.145548502   -0.053413200    0.191721864
 626   Q   :    0.191370396    0.111361644    0.150522021
 627   Q   :   -0.115404072    0.118352686   -0.225402914
 628   Q   :   -0.067927191   -0.232476439    0.067979370
 629   Q   :    0.078049145   -0.054306079   -0.311897932
 630   Q   :    0.215387128   -0.209328335    0.203706324
 631   Q   :   -0.303095352    0.272751845    0.117334952
 632   Q   :    0.160320524    0.173938263   -0.172307639
 633   Q   :    0.067582637   -0.262742165    0.040475317
 634   Q   :   -0.220304713    0.082492396    0.125070749
 635   Q   :    0.301717900    0.007475600    0.022749600
 636   Q   :   -0.191521612   -0.103455373    0.243881254
 637   Q   :   -0.112309196    0.098280734   -0.263605928
 638   Q   :    0.088477813    0.181632282   -0.170680427
 639   Q   :   -0.170261365    0.036517324    0.189339688
 640   Q   :    0.076816372   -0.219866544   -0.021409175
 641   Q   :    0.257649460    0.102418266   -0.042431071
 642   Q   :   -0.075892676   -0.245671070   -0.078973858
 643   Q   :   -0.179057325    0.138560138    0.116972785
 644   Q   :   -0.046483233   -0.144709045   -0.251066598
 645   Q   :    0.235868450   -0.050207513    0.181595229
 646   Q   :   -0.182759254    0.203106825    0.071143843
 647   Q   :    0.089273787    0.255270483   -0.038348326
 648   Q   :   -0.203520834   -0.065868885    0.204013746
 649   Q   :    0.099924714   -0.192025952   -0.155468156
 650   Q   :   -0.248293318   -0.197157737   -0.075460764
 651   Q   :   -0.027099219    0.294742650   -0.056144477
 652   Q   :    0.276082422   -0.102376017    0.133841087
 653   Q   :    0.259972782   -0.036150205   -0.063894017
 654   Q   :   -0.216621080    0.042647233   -0.189294721
 655   Q   :   -0.052717016   -0.003578228    0.253205378
 656   Q   :    0.108616345   -0.128699769    0.184951389
 657   Q   :    0.075180939    0.223295424   -0.143435809
 658   Q   :   -0.178053786   -0.094278974   -0.042379102
 659   Q   :    0.259146876    0.054203882    0.082072731
 660   Q   :   -0.104122661    0.138505410   -0.231006364
 661   Q   :   -0.158758140   -0.189972890    0.144055294

Difference to translation invariance:
           :    0.0011628552   -0.0003620025   -0.0001109490

Difference to rotation invariance:
           :    0.0010422989    0.0286256432   -0.0314105305

Norm of the cartesian gradient     ...    6.4912786459
RMS gradient                       ...    0.1457702488
MAX gradient                       ...    0.3279285783

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

Total SCF gradient time            ...      208.266 sec

One electron gradient       ....      27.330 sec  ( 13.1%)
RI-J Coulomb gradient       ....      10.727 sec  (  5.2%)
COSX gradient               ....     130.945 sec  ( 62.9%)
XC gradient                 ....      16.299 sec  (  7.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 799.1 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                                         ... final043.orca.gbw
Electron density                                ... final043.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.985549, 22.734046 19.588616)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.42784      -2.35773      -0.70968
Nuclear contribution   :      6.64961      12.86169      -0.95642
                        -----------------------------------------
Total Dipole Moment    :      7.07745      10.50396      -1.66610
                        -----------------------------------------
Magnitude (a.u.)       :     12.77495
Magnitude (Debye)      :     32.47135



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001863     0.001525     0.001107 
Rotational constants in MHz :    55.848823    45.720758    33.188165 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     2.488051    11.682496    -4.530815 
x,y,z [Debye]:     6.324124    29.694545   -11.516416 

 

Timings for individual modules:

Sum of individual times         ...      861.593 sec (=  14.360 min)
GTO integral calculation        ...       13.325 sec (=   0.222 min)   1.5 %
SCF iterations                  ...      635.082 sec (=  10.585 min)  73.7 %
SCF Gradient evaluation         ...      213.186 sec (=   3.553 min)  24.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 29 seconds 543 msec
