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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final041.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  12.52  11.11  11.72  #1
| 28>   H  13.61  11.1  11.67  #2
| 29>   H  12.19  10.38  12.4  #3
| 30>   C  12.02  10.87  10.38  #4
| 31>   H  12.3  11.65  9.7  #5
| 32>   H  12.5  9.93  9.98  #6
| 33>   C  10.5  10.75  10.35  #7
| 34>   H  10.18  10.92  9.31  #8
| 35>   H  10.02  11.54  10.94  #9
| 36>   C  10.03  9.41  10.86  #10
| 37>   H  10.15  9.23  11.96  #11
| 38>   H  10.57  8.61  10.39  #12
| 39>   O  8.61  9.14  10.58  #13
| 40>   H  8.1  9.86  10.98  #14
| 41>   O  12.01  12.35  12.33  #15
| 42>   H  12.56  13.1  12.08  #16
| 43>   O  16.25  10.35  11.13  #17
| 44>   H  15.85  11.06  10.54  #18
| 45>   H  17.04  10.09  10.67  #19
| 46>   O  15.15  8.75  13.41  #20
| 47>   H  14.27  9.17  13.55  #21
| 48>   H  15.48  9.15  12.61  #22
| 49>   O  9.73  10.48  15  #23
| 50>   H  9.45  11.25  14.45  #24
| 51>   H  10.66  10.44  14.93  #25
| 52>   O  12.57  15.78  13.18  #26
| 53>   H  12.6  16.43  13.97  #27
| 54>   H  13.49  15.71  12.9  #28
| 55>   O  9.06  9.98  6.37  #29
| 56>   H  9.43  9.37  7.05  #30
| 57>   H  9.4  9.67  5.49  #31
| 58>   O  15.26  16.42  11.97  #32
| 59>   H  16  16.06  12.49  #33
| 60>   H  15.07  17.29  12.35  #34
| 61>   O  9.15  7.97  8.35  #35
| 62>   H  8.51  7.89  7.64  #36
| 63>   H  8.6  8.38  9.04  #37
| 64>   O  14.22  13.28  7.51  #38
| 65>   H  14.63  12.92  8.32  #39
| 66>   H  13.29  13.4  7.85  #40
| 67>   O  17.16  11.22  13.85  #41
| 68>   H  17.69  10.88  13.11  #42
| 69>   H  16.66  10.39  14.13  #43
| 70>   O  12.81  9.7  14.79  #44
| 71>   H  13.03  10.22  15.63  #45
| 72>   H  12.93  8.75  15.08  #46
| 73>   O  8.56  8.53  16.64  #47
| 74>   H  7.84  8.83  17.25  #48
| 75>   H  8.84  9.35  16.25  #49
| 76>   O  9.55  12.81  13.3  #50
| 77>   H  10.45  12.55  12.99  #51
| 78>   H  9.68  13.64  13.71  #52
| 79>   O  13.47  14.21  10.68  #53
| 80>   H  14.2  14.9  10.51  #54
| 81>   H  12.78  14.47  10.05  #55
| 82>   O  9.72  16.16  13.61  #56
| 83>   H  10.43  15.9  12.99  #57
| 84>   H  10  15.69  14.42  #58
| 85>   O  14.85  8.22  9.77  #59
| 86>   H  15.59  8.71  10.3  #60
| 87>   H  14.51  7.61  10.47  #61
| 88>   O  6.51  10.83  11.81  #62
| 89>   H  6.57  10.12  12.48  #63
| 90>   H  6.28  11.73  12.17  #64
| 91>   O  9.4  9.93  3.55  #65
| 92>   H  9.12  10.91  3.5  #66
| 93>   H  10.27  9.98  3.1  #67
| 94>   O  18.3  8.7  11.91  #68
| 95>   H  18.43  8.47  12.84  #69
| 96>   H  18.88  9.42  11.84  #70
| 97>   O  12.89  18.18  14.8  #71
| 98>   H  13.01  18.74  14.04  #72
| 99>   H  13.68  18.34  15.35  #73
|100>   O  9.04  13.45  8.75  #74
|101>   H  8.45  13.69  9.5  #75
|102>   H  8.51  12.91  8.14  #76
|103>   O  8.07  6.68  11.97  #77
|104>   H  8.26  7.5  11.49  #78
|105>   H  8.25  7  12.9  #79
|106>   O  11.76  6.76  8.26  #80
|107>   H  11.87  7.36  7.51  #81
|108>   H  10.87  6.96  8.6  #82
|109>   O  15.47  12.7  9.74  #83
|110>   H  14.96  13.18  10.4  #84
|111>   H  16.41  12.87  9.9  #85
|112>   O  18.17  9.98  9.22  #86
|113>   H  18.04  10.74  8.61  #87
|114>   H  18.97  10.14  9.59  #88
|115>   O  17.24  8.12  14.69  #89
|116>   H  16.43  8.4  14.19  #90
|117>   H  17.28  8.58  15.51  #91
|118>   O  13.59  6.62  11.74  #92
|119>   H  12.93  6.22  12.31  #93
|120>   H  14.23  6.97  12.37  #94
|121>   O  7.77  12.34  6.29  #95
|122>   H  8.38  12.79  5.68  #96
|123>   H  8.21  11.45  6.4  #97
|124>   O  11.2  17.04  11.13  #98
|125>   H  11.87  16.53  11.63  #99
|126>   H  11.13  17.96  11.39  #100
|127>   Q  0.6645  9.93$  15.36$  16.38$
|128>   Q  0.6645  9.39$  14.02$  15.83$
|129>   Q  -1.3290  9.95$  14.68$  15.88$
|130>   Q  0.6645  7.59$  17.02$  5.23$
|131>   Q  0.6645  7.13$  16.29$  6.54$
|132>   Q  -1.3290  7.66$  16.52$  5.89$
|133>   Q  0.6645  19.02$  14.75$  6.48$
|134>   Q  0.6645  20.28$  15.03$  5.74$
|135>   Q  -1.3290  19.78$  15.08$  6.42$
|136>   Q  0.6645  5.52$  10.46$  0.81$
|137>   Q  0.6645  6.37$  9.44$  1.71$
|138>   Q  -1.3290  5.75$  10.02$  1.53$
|139>   Q  0.6645  16.68$  4.34$  5.84$
|140>   Q  0.6645  16.06$  5.52$  6.65$
|141>   Q  -1.3290  16.21$  5.03$  5.95$
|142>   Q  0.6645  16.6$  3.66$  10.32$
|143>   Q  0.6645  16.28$  2.19$  10.3$
|144>   Q  -1.3290  16.41$  2.95$  10.66$
|145>   Q  0.6645  19.64$  11.51$  3.45$
|146>   Q  0.6645  18.37$  10.59$  3.83$
|147>   Q  -1.3290  18.84$  11.19$  3.4$
|148>   Q  0.6645  6.51$  13.86$  13.44$
|149>   Q  0.6645  5.35$  13.77$  12.28$
|150>   Q  -1.3290  6.02$  13.5$  12.81$
|151>   Q  0.6645  3.62$  15.16$  10.55$
|152>   Q  0.6645  4.76$  15.56$  11.53$
|153>   Q  -1.3290  4.23$  15.03$  11.12$
|154>   Q  0.6645  6.93$  2.09$  5.22$
|155>   Q  0.6645  8.42$  2.02$  5.22$
|156>   Q  -1.3290  7.68$  2.39$  5.14$
|157>   Q  0.6645  2$  10.31$  12.51$
|158>   Q  0.6645  1.44$  10.93$  11.27$
|159>   Q  -1.3290  1.61$  10.9$  12.08$
|160>   Q  0.6645  3.8$  8.98$  2.24$
|161>   Q  0.6645  3.1$  8.75$  3.59$
|162>   Q  -1.3290  3.17$  8.72$  2.74$
|163>   Q  0.6645  15.91$  14.15$  13.75$
|164>   Q  0.6645  15.72$  12.72$  13.44$
|165>   Q  -1.3290  15.45$  13.47$  13.63$
|166>   Q  0.6645  3.22$  2.77$  10.83$
|167>   Q  0.6645  2.19$  1.66$  10.24$
|168>   Q  -1.3290  2.97$  2.06$  10.34$
|169>   Q  0.6645  10.84$  1.65$  6.3$
|170>   Q  0.6645  9.63$  1.16$  6.96$
|171>   Q  -1.3290  10.08$  1.38$  6.32$
|172>   Q  0.6645  10.29$  16.7$  9.72$
|173>   Q  0.6645  9.41$  15.89$  8.62$
|174>   Q  -1.3290  9.82$  16.58$  9$
|175>   Q  0.6645  4.35$  16.81$  13.68$
|176>   Q  0.6645  5.5$  17.21$  13$
|177>   Q  -1.3290  4.7$  17.04$  12.98$
|178>   Q  0.6645  13.84$  1.76$  4.75$
|179>   Q  0.6645  15.09$  2.52$  5.06$
|180>   Q  -1.3290  14.32$  2.28$  5.2$
|181>   Q  0.6645  10.34$  14.65$  1.82$
|182>   Q  0.6645  10.4$  14.53$  0.2$
|183>   Q  -1.3290  10.34$  14.93$  0.98$
|184>   Q  0.6645  7.87$  19.7$  6.35$
|185>   Q  0.6645  8.78$  18.39$  6.67$
|186>   Q  -1.3290  8.56$  19.23$  6.62$
|187>   Q  0.6645  12.42$  11.9$  1.67$
|188>   Q  0.6645  11.83$  12.99$  0.52$
|189>   Q  -1.3290  12.41$  12.54$  1.06$
|190>   Q  0.6645  20.05$  14.31$  12.32$
|191>   Q  0.6645  20.59$  15.14$  13.48$
|192>   Q  -1.3290  20.08$  14.96$  12.84$
|193>   Q  0.6645  14.2$  17.42$  2.52$
|194>   Q  0.6645  13.4$  16.64$  1.54$
|195>   Q  -1.3290  13.66$  16.84$  2.3$
|196>   Q  0.6645  19.44$  5.6$  8.03$
|197>   Q  0.6645  19.98$  4.21$  8.45$
|198>   Q  -1.3290  19.37$  4.77$  8.27$
|199>   Q  0.6645  8.81$  14.71$  5.3$
|200>   Q  0.6645  10.2$  14.16$  4.99$
|201>   Q  -1.3290  9.36$  14.2$  4.93$
|202>   Q  0.6645  5.07$  10.52$  5.3$
|203>   Q  0.6645  4.98$  11.06$  6.63$
|204>   Q  -1.3290  5.01$  10.45$  6.09$
|205>   Q  0.6645  19.77$  6.78$  14.02$
|206>   Q  0.6645  19.81$  8.23$  14.83$
|207>   Q  -1.3290  19.96$  7.63$  14.19$
|208>   Q  0.6645  0.4$  14.45$  11.86$
|209>   Q  0.6645  0.57$  13.05$  12.28$
|210>   Q  -1.3290  0.42$  13.64$  11.72$
|211>   Q  0.6645  10.12$  19.62$  15$
|212>   Q  0.6645  11.46$  19.06$  15.62$
|213>   Q  -1.3290  10.66$  19.44$  15.61$
|214>   Q  0.6645  10.1$  7.64$  17.11$
|215>   Q  0.6645  11.69$  7.62$  16.62$
|216>   Q  -1.3290  10.98$  7.56$  17.16$
|217>   Q  0.6645  14.88$  16.42$  17.49$
|218>   Q  0.6645  14.66$  14.87$  17.19$
|219>   Q  -1.3290  15.05$  15.57$  17.52$
|220>   Q  0.6645  18.53$  13.74$  18.47$
|221>   Q  0.6645  18.6$  12.2$  18.94$
|222>   Q  -1.3290  18.84$  12.93$  18.51$
|223>   Q  0.6645  17.66$  6.31$  5$
|224>   Q  0.6645  19.21$  6.56$  5.01$
|225>   Q  -1.3290  18.4$  6.71$  4.82$
|226>   Q  0.6645  17.74$  19.33$  14.97$
|227>   Q  0.6645  18.31$  18.17$  15.94$
|228>   Q  -1.3290  17.73$  18.68$  15.55$
|229>   Q  0.6645  17.5$  3.44$  12.71$
|230>   Q  0.6645  17.64$  4.89$  12.82$
|231>   Q  -1.3290  17.67$  4.14$  13.1$
|232>   Q  0.6645  0.75$  7.02$  11.71$
|233>   Q  0.6645  -0.47$  7.59$  12.22$
|234>   Q  -1.3290  0.1$  7.48$  11.64$
|235>   Q  0.6645  13.07$  6.32$  15.1$
|236>   Q  0.6645  13.85$  6.82$  16.3$
|237>   Q  -1.3290  13.34$  6.88$  15.65$
|238>   Q  0.6645  10.95$  9.14$  18.2$
|239>   Q  0.6645  10.19$  10.5$  18.54$
|240>   Q  -1.3290  10.84$  9.93$  18.5$
|241>   Q  0.6645  15.94$  6.49$  8.88$
|242>   Q  0.6645  17.18$  5.68$  8.73$
|243>   Q  -1.3290  16.38$  5.79$  8.9$
|244>   Q  0.6645  18.01$  15.25$  13.75$
|245>   Q  0.6645  17.14$  16.13$  14.74$
|246>   Q  -1.3290  17.29$  15.55$  14.1$
|247>   Q  0.6645  19.91$  17.7$  11.09$
|248>   Q  0.6645  19.82$  16.82$  12.34$
|249>   Q  -1.3290  19.78$  17.55$  11.89$
|250>   Q  0.6645  13.78$  4.92$  3.65$
|251>   Q  0.6645  15.04$  5.34$  4.43$
|252>   Q  -1.3290  14.46$  5.38$  3.82$
|253>   Q  0.6645  13.78$  4.32$  11.43$
|254>   Q  0.6645  14.73$  3.18$  11.26$
|255>   Q  -1.3290  14.04$  3.54$  11.55$
|256>   Q  0.6645  15.31$  17.25$  7.64$
|257>   Q  0.6645  14.8$  18.42$  6.89$
|258>   Q  -1.3290  15.12$  17.66$  6.94$
|259>   Q  0.6645  8.72$  14.42$  11.64$
|260>   Q  0.6645  7.26$  14.17$  11.57$
|261>   Q  -1.3290  7.99$  14.44$  11.25$
|262>   Q  0.6645  15.11$  14.92$  8.61$
|263>   Q  0.6645  16.4$  15.81$  8.71$
|264>   Q  -1.3290  15.55$  15.65$  8.73$
|265>   Q  0.6645  14.22$  7.87$  1.51$
|266>   Q  0.6645  14.25$  7.22$  2.96$
|267>   Q  -1.3290  14.21$  7.86$  2.38$
|268>   Q  0.6645  1.81$  15.71$  8.72$
|269>   Q  0.6645  3.31$  15.38$  8.35$
|270>   Q  -1.3290  2.67$  15.68$  8.82$
|271>   Q  0.6645  5.42$  15.41$  7.66$
|272>   Q  0.6645  4.68$  14.95$  6.39$
|273>   Q  -1.3290  4.83$  14.99$  7.24$
|274>   Q  0.6645  7.94$  15.18$  20.02$
|275>   Q  0.6645  8.46$  14.4$  18.72$
|276>   Q  -1.3290  8.1$  15.05$  19.15$
|277>   Q  0.6645  4.59$  13.3$  16.17$
|278>   Q  0.6645  4.05$  13.01$  14.72$
|279>   Q  -1.3290  4.21$  12.88$  15.52$
|280>   Q  0.6645  15.72$  5.41$  17.33$
|281>   Q  0.6645  14.37$  5.33$  18.24$
|282>   Q  -1.3290  14.99$  5.7$  17.74$
|283>   Q  0.6645  18.4$  19$  12.45$
|284>   Q  0.6645  18.24$  20.61$  12.23$
|285>   Q  -1.3290  18.05$  19.81$  12.53$
|286>   Q  0.6645  3.99$  4.69$  11.41$
|287>   Q  0.6645  2.68$  4.41$  12.11$
|288>   Q  -1.3290  3.2$  4.43$  11.43$
|289>   Q  0.6645  16.62$  19.16$  10.56$
|290>   Q  0.6645  15.95$  17.85$  10.4$
|291>   Q  -1.3290  16.45$  18.45$  10.16$
|292>   Q  0.6645  19.2$  5.34$  10.88$
|293>   Q  0.6645  18.61$  6.73$  11.23$
|294>   Q  -1.3290  18.63$  5.88$  11.18$
|295>   Q  0.6645  12.42$  4.16$  18.34$
|296>   Q  0.6645  13.32$  4$  19.48$
|297>   Q  -1.3290  13.11$  3.96$  18.68$
|298>   Q  0.6645  13.86$  17.4$  8.99$
|299>   Q  0.6645  12.53$  17.64$  9.76$
|300>   Q  -1.3290  13.11$  17.77$  9.16$
|301>   Q  0.6645  14.49$  19.93$  12.39$
|302>   Q  0.6645  15.7$  19.44$  13.13$
|303>   Q  -1.3290  14.95$  19.34$  12.73$
|304>   Q  0.6645  12.59$  2.15$  12.11$
|305>   Q  0.6645  11.52$  1.73$  11.2$
|306>   Q  -1.3290  11.99$  1.67$  11.89$
|307>   Q  0.6645  11.97$  10.33$  19.98$
|308>   Q  0.6645  12.74$  11.11$  21.09$
|309>   Q  -1.3290  12.37$  10.44$  20.73$
|310>   Q  0.6645  6.1$  10.45$  17.38$
|311>   Q  0.6645  6.21$  10.09$  18.85$
|312>   Q  -1.3290  6.3$  9.93$  18.04$
|313>   Q  0.6645  6.27$  2.63$  12.64$
|314>   Q  0.6645  6.31$  4.11$  12.08$
|315>   Q  -1.3290  6.54$  3.45$  12.58$
|316>   Q  0.6645  16.02$  8.46$  6.85$
|317>   Q  0.6645  14.98$  8.2$  7.91$
|318>   Q  -1.3290  15.33$  8.11$  7.13$
|319>   Q  0.6645  6.16$  9.9$  14.97$
|320>   Q  0.6645  5.68$  11.3$  15.21$
|321>   Q  -1.3290  6.22$  10.66$  15.3$
|322>   Q  0.6645  15.66$  17.92$  16.11$
|323>   Q  0.6645  15.49$  18.51$  17.57$
|324>   Q  -1.3290  15.25$  18.15$  16.84$
|325>   Q  0.6645  20.3$  10.02$  16.79$
|326>   Q  0.6645  19.88$  10.9$  15.59$
|327>   Q  -1.3290  19.94$  10.18$  16.04$
|328>   Q  0.6645  2.05$  10.61$  8.79$
|329>   Q  0.6645  2.36$  11.73$  9.69$
|330>   Q  -1.3290  1.87$  11.24$  9.28$
|331>   Q  0.6645  14.21$  12.99$  2.16$
|332>   Q  0.6645  15.6$  12.69$  1.81$
|333>   Q  -1.3290  14.98$  12.77$  2.36$
|334>   Q  0.6645  1.51$  9.14$  5.25$
|335>   Q  0.6645  2.9$  9.84$  5.67$
|336>   Q  -1.3290  2.37$  9.22$  5.38$
|337>   Q  0.6645  9.01$  4.07$  7.23$
|338>   Q  0.6645  10.23$  4.92$  7.59$
|339>   Q  -1.3290  9.63$  4.61$  7.1$
|340>   Q  0.6645  7.41$  19.6$  10$
|341>   Q  0.6645  8.29$  18.44$  9.46$
|342>   Q  -1.3290  7.79$  18.83$  10.01$
|343>   Q  0.6645  10.88$  5.5$  17.95$
|344>   Q  0.6645  10.71$  4.05$  17.45$
|345>   Q  -1.3290  10.67$  4.68$  18.01$
|346>   Q  0.6645  17.69$  15.98$  19.66$
|347>   Q  0.6645  17.36$  15.73$  18.22$
|348>   Q  -1.3290  17.84$  15.7$  18.9$
|349>   Q  0.6645  5.77$  5.7$  15.91$
|350>   Q  0.6645  5.88$  6.77$  16.93$
|351>   Q  -1.3290  5.62$  6.46$  16.22$
|352>   Q  0.6645  10.14$  3.21$  2.54$
|353>   Q  0.6645  10.64$  2.91$  3.87$
|354>   Q  -1.3290  10.57$  2.76$  3.07$
|355>   Q  0.6645  18.1$  14.26$  10.15$
|356>   Q  0.6645  18.83$  12.94$  9.76$
|357>   Q  -1.3290  18.24$  13.41$  10.17$
|358>   Q  0.6645  7.65$  18.14$  11.89$
|359>   Q  0.6645  8.11$  16.96$  12.76$
|360>   Q  -1.3290  7.56$  17.53$  12.46$
|361>   Q  0.6645  20.04$  11.34$  11.57$
|362>   Q  0.6645  18.83$  12.18$  11.46$
|363>   Q  -1.3290  19.34$  11.68$  11.87$
|364>   Q  0.6645  0.9$  11.62$  14.86$
|365>   Q  0.6645  2.32$  11.87$  15.54$
|366>   Q  -1.3290  1.51$  11.52$  15.43$
|367>   Q  0.6645  13.38$  16.22$  6.24$
|368>   Q  0.6645  12.61$  17.13$  7.12$
|369>   Q  -1.3290  12.7$  16.54$  6.55$
|370>   Q  0.6645  7$  3.4$  15.86$
|371>   Q  0.6645  6.71$  4.04$  14.53$
|372>   Q  -1.3290  6.71$  4.03$  15.38$
|373>   Q  0.6645  3.3$  8.26$  8.91$
|374>   Q  0.6645  2.95$  8.23$  7.39$
|375>   Q  -1.3290  2.82$  8.36$  8.24$
|376>   Q  0.6645  13.38$  0.35$  12.13$
|377>   Q  0.6645  14.45$  0.4$  11.23$
|378>   Q  -1.3290  14.16$  0.22$  11.96$
|379>   Q  0.6645  12.61$  16.71$  19.11$
|380>   Q  0.6645  11.67$  16.74$  20.14$
|381>   Q  -1.3290  11.95$  16.45$  19.46$
|382>   Q  0.6645  10.62$  20.03$  6.74$
|383>   Q  0.6645  11.45$  20.26$  5.49$
|384>   Q  -1.3290  11.32$  20.16$  6.3$
|385>   Q  0.6645  3.29$  15.97$  15.69$
|386>   Q  0.6645  4.51$  16.8$  16.22$
|387>   Q  -1.3290  4.08$  16.28$  15.71$
|388>   Q  0.6645  3.69$  7.24$  19.1$
|389>   Q  0.6645  4.61$  8.34$  18.49$
|390>   Q  -1.3290  3.87$  7.98$  18.81$
|391>   Q  0.6645  20.67$  7.62$  8.24$
|392>   Q  0.6645  19.45$  8.6$  8.22$
|393>   Q  -1.3290  19.95$  8$  7.92$
|394>   Q  0.6645  14.4$  10.84$  18.09$
|395>   Q  0.6645  15.87$  10.51$  18.16$
|396>   Q  -1.3290  15.12$  10.66$  18.48$
|397>   Q  0.6645  8.12$  5.85$  15.28$
|398>   Q  0.6645  8.48$  7.33$  15.52$
|399>   Q  -1.3290  8.36$  6.64$  15.08$
|400>   Q  0.6645  14.98$  9.48$  3.12$
|401>   Q  0.6645  15.31$  10.99$  3.13$
|402>   Q  -1.3290  15.29$  10.21$  3.45$
|403>   Q  0.6645  10.6$  13.06$  19.89$
|404>   Q  0.6645  11.73$  14.02$  20.06$
|405>   Q  -1.3290  11.09$  13.53$  20.35$
|406>   Q  0.6645  7.49$  3.58$  19.56$
|407>   Q  0.6645  8.87$  4.2$  19.07$
|408>   Q  -1.3290  8.13$  4.15$  19.56$
|409>   Q  0.6645  11.77$  17.17$  3.21$
|410>   Q  0.6645  11.35$  17.17$  4.63$
|411>   Q  -1.3290  11.24$  17.33$  3.81$
|412>   Q  0.6645  10.93$  5.64$  3.2$
|413>   Q  0.6645  9.88$  6.67$  2.8$
|414>   Q  -1.3290  10.33$  5.99$  2.71$
|415>   Q  0.6645  12.75$  9.21$  2.27$
|416>   Q  0.6645  11.87$  9.85$  1.13$
|417>   Q  -1.3290  12.14$  9.77$  1.92$
|418>   Q  0.6645  8.07$  7.27$  20.22$
|419>   Q  0.6645  9.28$  7$  21.02$
|420>   Q  -1.3290  8.67$  7.47$  20.77$
|421>   Q  0.6645  14.53$  3.94$  13.63$
|422>   Q  0.6645  15.32$  4.37$  15.01$
|423>   Q  -1.3290  14.79$  3.9$  14.46$
|424>   Q  0.6645  10.78$  20.25$  10.98$
|425>   Q  0.6645  9.37$  19.58$  11.18$
|426>   Q  -1.3290  10.17$  19.72$  11.34$
|427>   Q  0.6645  5.05$  8.5$  13.81$
|428>   Q  0.6645  6.29$  7.66$  14.34$
|429>   Q  -1.3290  5.87$  8.23$  13.86$
|430>   Q  0.6645  14.9$  12.46$  19.41$
|431>   Q  0.6645  15.06$  13.96$  18.95$
|432>   Q  -1.3290  14.8$  13.31$  19.45$
|433>   Q  0.6645  4.71$  14.58$  18.63$
|434>   Q  0.6645  6.19$  14.61$  18.18$
|435>   Q  -1.3290  5.33$  14.46$  18.09$
|436>   Q  0.6645  18.03$  3.31$  7.68$
|437>   Q  0.6645  16.56$  2.72$  7.94$
|438>   Q  -1.3290  17.34$  2.77$  7.58$
|439>   Q  0.6645  10.74$  14.05$  8.25$
|440>   Q  0.6645  11.69$  15.17$  7.64$
|441>   Q  -1.3290  11.46$  14.52$  8.16$
|442>   Q  0.6645  14.46$  5.13$  9.54$
|443>   Q  0.6645  13.03$  5.79$  9.11$
|444>   Q  -1.3290  13.6$  5.2$  9.42$
|445>   Q  0.6645  17.17$  5.04$  14.84$
|446>   Q  0.6645  17.08$  6.32$  15.59$
|447>   Q  -1.3290  16.99$  5.49$  15.49$
|448>   Q  0.6645  15.34$  7.32$  18.58$
|449>   Q  0.6645  15.08$  8.79$  18.98$
|450>   Q  -1.3290  15.3$  7.96$  19.12$
|451>   Q  0.6645  9.38$  5.38$  11.8$
|452>   Q  0.6645  10.81$  4.74$  12.14$
|453>   Q  -1.3290  10.07$  4.83$  11.72$
|454>   Q  0.6645  9.17$  17.4$  3.78$
|455>   Q  0.6645  8.48$  18.59$  3.02$
|456>   Q  -1.3290  8.49$  17.87$  3.48$
|457>   Q  0.6645  21.47$  9.37$  10.54$
|458>   Q  0.6645  21.48$  10.69$  9.79$
|459>   Q  -1.3290  21.13$  10.11$  10.3$
|460>   Q  0.6645  8.42$  8.75$  2.68$
|461>   Q  0.6645  8.38$  8.22$  1.11$
|462>   Q  -1.3290  8.14$  8.26$  1.97$
|463>   Q  0.6645  6.53$  5.54$  18.89$
|464>   Q  0.6645  5.78$  6.7$  19.72$
|465>   Q  -1.3290  5.95$  6.16$  19.04$
|466>   Q  0.6645  7.98$  17.95$  14.9$
|467>   Q  0.6645  8.77$  17.81$  16.17$
|468>   Q  -1.3290  8.05$  17.82$  15.72$
|469>   Q  0.6645  1.01$  7.49$  8.53$
|470>   Q  0.6645  0.09$  7.22$  9.82$
|471>   Q  -1.3290  0.38$  7.13$  9.03$
|472>   Q  0.6645  13.39$  8.9$  21.27$
|473>   Q  0.6645  14.27$  7.97$  20.69$
|474>   Q  -1.3290  13.72$  8.15$  21.26$
|475>   Q  0.6645  7.61$  5.55$  4.65$
|476>   Q  0.6645  8.54$  5.71$  5.89$
|477>   Q  -1.3290  7.87$  5.89$  5.37$
|478>   Q  0.6645  8.9$  16.4$  17.97$
|479>   Q  0.6645  10.52$  16.59$  18.06$
|480>   Q  -1.3290  9.71$  16.6$  17.69$
|481>   Q  0.6645  13.8$  13.74$  15.09$
|482>   Q  0.6645  12.46$  13.94$  15.84$
|483>   Q  -1.3290  13.26$  13.72$  15.72$
|484>   Q  0.6645  13.45$  20.21$  6.62$
|485>   Q  0.6645  14.92$  20.73$  6.53$
|486>   Q  -1.3290  14.27$  20.31$  6.86$
|487>   Q  0.6645  8.31$  2.61$  12.93$
|488>   Q  0.6645  9.71$  2.09$  12.71$
|489>   Q  -1.3290  8.98$  2.15$  13.14$
|490>   Q  0.6645  3.62$  8.64$  12.35$
|491>   Q  0.6645  2.99$  7.92$  13.52$
|492>   Q  -1.3290  3.26$  8.6$  13.1$
|493>   Q  0.6645  12.58$  2.23$  8.41$
|494>   Q  0.6645  11.22$  2$  9.09$
|495>   Q  -1.3290  11.92$  1.77$  8.63$
|496>   Q  0.6645  4.52$  17.94$  11.08$
|497>   Q  0.6645  3.72$  17.66$  9.84$
|498>   Q  -1.3290  4.26$  18.09$  10.33$
|499>   Q  0.6645  7.63$  2.43$  7.56$
|500>   Q  0.6645  7.41$  3.64$  8.42$
|501>   Q  -1.3290  7.74$  2.87$  8.24$
|502>   Q  0.6645  12.62$  9.06$  5.49$
|503>   Q  0.6645  13.66$  8.03$  5.93$
|504>   Q  -1.3290  12.89$  8.29$  5.71$
|505>   Q  0.6645  6.72$  16.97$  8.98$
|506>   Q  0.6645  7.11$  15.54$  9.36$
|507>   Q  -1.3290  6.83$  16.12$  8.84$
|508>   Q  0.6645  12.7$  3.49$  15.08$
|509>   Q  0.6645  11.45$  2.75$  14.81$
|510>   Q  -1.3290  11.86$  3.44$  15.01$
|511>   Q  0.6645  18.6$  12.76$  16.5$
|512>   Q  0.6645  18.08$  12.33$  15.17$
|513>   Q  -1.3290  18.61$  12.73$  15.68$
|514>   Q  0.6645  5.18$  4.83$  3.95$
|515>   Q  0.6645  3.8$  5.15$  4.44$
|516>   Q  -1.3290  4.38$  4.71$  4$
|517>   Q  0.6645  12.09$  20.08$  8.93$
|518>   Q  0.6645  12.03$  21.62$  9.25$
|519>   Q  -1.3290  11.89$  20.79$  9.39$
|520>   Q  0.6645  1.07$  5.09$  9.17$
|521>   Q  0.6645  2.06$  4.2$  9.85$
|522>   Q  -1.3290  1.42$  4.35$  9.35$
|523>   Q  0.6645  6.51$  7.08$  6.23$
|524>   Q  0.6645  5.73$  8.41$  6.85$
|525>   Q  -1.3290  6$  7.55$  6.79$
|526>   Q  0.6645  16.77$  15.16$  5.5$
|527>   Q  0.6645  16.06$  14.23$  6.61$
|528>   Q  -1.3290  16.7$  14.6$  6.16$
|529>   Q  0.6645  5.54$  15.19$  15.24$
|530>   Q  0.6645  6.86$  15.83$  15.36$
|531>   Q  -1.3290  6.37$  15.18$  15.22$
|532>   Q  0.6645  12.32$  10.96$  17.57$
|533>   Q  0.6645  12.96$  12.09$  16.74$
|534>   Q  -1.3290  12.92$  11.29$  17.1$
|535>   Q  0.6645  6.61$  12.54$  7.68$
|536>   Q  0.6645  5.3$  13.26$  8.08$
|537>   Q  -1.3290  5.9$  12.69$  8.11$
|538>   Q  0.6645  5.19$  11.23$  10.73$
|539>   Q  0.6645  5.05$  11.42$  9.27$
|540>   Q  -1.3290  4.83$  11.11$  9.99$
|541>   Q  0.6645  14.47$  -0.46$  8.68$
|542>   Q  0.6645  14.76$  0.97$  8.64$
|543>   Q  -1.3290  14.88$  0.19$  8.93$
|544>   Q  0.6645  14.05$  10.73$  4.94$
|545>   Q  0.6645  13.43$  11.51$  6.06$
|546>   Q  -1.3290  13.42$  10.99$  5.42$
|547>   Q  0.6645  2.61$  16.67$  12.38$
|548>   Q  0.6645  1.43$  16.18$  13.15$
|549>   Q  -1.3290  1.91$  16.22$  12.48$
|550>   Q  0.6645  17.51$  17.6$  5.01$
|551>   Q  0.6645  16.14$  17.08$  5.4$
|552>   Q  -1.3290  16.83$  17.14$  4.91$
|553>   Q  0.6645  20.77$  13.7$  8.47$
|554>   Q  0.6645  19.93$  12.69$  7.79$
|555>   Q  -1.3290  20.34$  13$  8.45$
|556>   Q  0.6645  1.52$  9.74$  16.32$
|557>   Q  0.6645  2.23$  8.81$  17.41$
|558>   Q  -1.3290  1.59$  9.13$  16.93$
|559>   Q  0.6645  3.04$  3.71$  8.14$
|560>   Q  0.6645  3.88$  3.48$  6.86$
|561>   Q  -1.3290  3.7$  3.79$  7.62$
|562>   Q  0.6645  5.7$  5.67$  10.13$
|563>   Q  0.6645  6.27$  6.29$  11.42$
|564>   Q  -1.3290  5.67$  5.84$  10.96$
|565>   Q  0.6645  18.16$  9.97$  17.03$
|566>   Q  0.6645  17.25$  8.7$  17.45$
|567>   Q  -1.3290  17.44$  9.47$  17.15$
|568>   Q  0.6645  12.2$  6.33$  5.1$
|569>   Q  0.6645  11.08$  5.29$  5.51$
|570>   Q  -1.3290  11.7$  5.61$  5.02$
|571>   Q  0.6645  8.74$  12.39$  17.86$
|572>   Q  0.6645  8.49$  12.03$  19.35$
|573>   Q  -1.3290  8.96$  12.17$  18.66$
|574>   Q  0.6645  19.46$  7.75$  18$
|575>   Q  0.6645  19.26$  6.42$  17.24$
|576>   Q  -1.3290  19$  7.12$  17.6$
|577>   Q  0.6645  20.36$  12.95$  14.68$
|578>   Q  0.6645  20.59$  12.17$  13.41$
|579>   Q  -1.3290  20.83$  12.57$  14.08$
|580>   Q  0.6645  7.19$  13.66$  16.43$
|581>   Q  0.6645  7.48$  12.22$  16.13$
|582>   Q  -1.3290  7.58$  12.96$  16.53$
|583>   Q  0.6645  5.3$  13.64$  4.19$
|584>   Q  0.6645  4.06$  14.55$  4.18$
|585>   Q  -1.3290  4.87$  14.36$  4.34$
|586>   Q  0.6645  17.71$  11.26$  6.44$
|587>   Q  0.6645  17.63$  12.76$  6.76$
|588>   Q  -1.3290  17.86$  11.96$  6.86$
|589>   Q  0.6645  9.94$  20.62$  12.89$
|590>   Q  0.6645  9.15$  21.81$  13.63$
|591>   Q  -1.3290  9.42$  21$  13.48$
|592>   Q  0.6645  6.04$  0.78$  11.49$
|593>   Q  0.6645  4.63$  1.24$  11.61$
|594>   Q  -1.3290  5.37$  1.06$  11.89$
|595>   Q  0.6645  7.56$  13.11$  2.47$
|596>   Q  0.6645  8.72$  13.19$  3.44$
|597>   Q  -1.3290  8.2$  12.8$  2.9$
|598>   Q  0.6645  17.93$  8.86$  5.48$
|599>   Q  0.6645  16.59$  9.5$  5.05$
|600>   Q  -1.3290  17.33$  9.42$  5.49$
|601>   Q  0.6645  2.38$  12.98$  6.06$
|602>   Q  0.6645  1.66$  12.28$  7.23$
|603>   Q  -1.3290  1.94$  12.36$  6.44$
|604>   Q  0.6645  6.52$  11.97$  4.35$
|605>   Q  0.6645  5.68$  11.31$  3.29$
|606>   Q  -1.3290  5.81$  11.73$  4$
|607>   Q  0.6645  3.9$  6.48$  15.1$
|608>   Q  0.6645  2.43$  5.98$  14.92$
|609>   Q  -1.3290  3.13$  6.43$  14.74$
|610>   Q  0.6645  10.03$  3.31$  10.69$
|611>   Q  0.6645  9.21$  2.49$  9.59$
|612>   Q  -1.3290  9.85$  2.64$  10.16$
|613>   Q  0.6645  11.74$  5.12$  14.34$
|614>   Q  0.6645  10.85$  6.27$  13.99$
|615>   Q  -1.3290  11.55$  5.84$  13.95$
|616>   Q  0.6645  17.76$  19.03$  8.59$
|617>   Q  0.6645  18.64$  20.23$  8.21$
|618>   Q  -1.3290  18.48$  19.41$  8.35$
|619>   Q  0.6645  4.2$  6.52$  6.29$
|620>   Q  0.6645  2.94$  7.17$  5.66$
|621>   Q  -1.3290  3.5$  6.54$  5.82$
|622>   Q  0.6645  14.35$  2.95$  7.12$
|623>   Q  0.6645  14.2$  3.59$  8.45$
|624>   Q  -1.3290  14.46$  2.98$  7.96$
|625>   Q  0.6645  18.88$  16.16$  8.84$
|626>   Q  0.6645  18.03$  16.9$  9.83$
|627>   Q  -1.3290  18.22$  16.26$  9.33$
|628>   Q  0.6645  8.69$  2.03$  15.18$
|629>   Q  0.6645  9.07$  1.79$  16.64$
|630>   Q  -1.3290  8.53$  1.9$  15.99$
|631>   Q  0.6645  14.83$  13.95$  3.94$
|632>   Q  0.6645  13.82$  15.18$  3.68$
|633>   Q  -1.3290  14.27$  14.59$  4.17$
|634>   Q  0.6645  5.39$  4.89$  8.08$
|635>   Q  0.6645  6.19$  6.08$  8.29$
|636>   Q  -1.3290  5.97$  5.32$  8.46$
|637>   Q  0.6645  1.06$  7.37$  15.97$
|638>   Q  0.6645  -0.24$  7.22$  15.01$
|639>   Q  -1.3290  0.39$  6.98$  15.58$
|640>   Q  0.6645  2.88$  14.24$  12.65$
|641>   Q  0.6645  2.5$  12.84$  12.98$
|642>   Q  -1.3290  2.77$  13.58$  13.16$
|643>   Q  0.6645  7.14$  4.92$  2.15$
|644>   Q  0.6645  7.37$  6.33$  2.64$
|645>   Q  -1.3290  6.92$  5.61$  2.54$
|646>   Q  0.6645  4.76$  7.46$  10.65$
|647>   Q  0.6645  4.74$  9.01$  10.42$
|648>   Q  -1.3290  4.4$  8.23$  10.52$
|649>   Q  0.6645  12.81$  13.59$  4.83$
|650>   Q  0.6645  12.01$  12.38$  4.45$
|651>   Q  -1.3290  12.11$  13.2$  4.57$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.520000   11.110000   11.720000
  H     13.610000   11.100000   11.670000
  H     12.190000   10.380000   12.400000
  C     12.020000   10.870000   10.380000
  H     12.300000   11.650000    9.700000
  H     12.500000    9.930000    9.980000
  C     10.500000   10.750000   10.350000
  H     10.180000   10.920000    9.310000
  H     10.020000   11.540000   10.940000
  C     10.030000    9.410000   10.860000
  H     10.150000    9.230000   11.960000
  H     10.570000    8.610000   10.390000
  O      8.610000    9.140000   10.580000
  H      8.100000    9.860000   10.980000
  O     12.010000   12.350000   12.330000
  H     12.560000   13.100000   12.080000
  O     16.250000   10.350000   11.130000
  H     15.850000   11.060000   10.540000
  H     17.040000   10.090000   10.670000
  O     15.150000    8.750000   13.410000
  H     14.270000    9.170000   13.550000
  H     15.480000    9.150000   12.610000
  O      9.730000   10.480000   15.000000
  H      9.450000   11.250000   14.450000
  H     10.660000   10.440000   14.930000
  O     12.570000   15.780000   13.180000
  H     12.600000   16.430000   13.970000
  H     13.490000   15.710000   12.900000
  O      9.060000    9.980000    6.370000
  H      9.430000    9.370000    7.050000
  H      9.400000    9.670000    5.490000
  O     15.260000   16.420000   11.970000
  H     16.000000   16.060000   12.490000
  H     15.070000   17.290000   12.350000
  O      9.150000    7.970000    8.350000
  H      8.510000    7.890000    7.640000
  H      8.600000    8.380000    9.040000
  O     14.220000   13.280000    7.510000
  H     14.630000   12.920000    8.320000
  H     13.290000   13.400000    7.850000
  O     17.160000   11.220000   13.850000
  H     17.690000   10.880000   13.110000
  H     16.660000   10.390000   14.130000
  O     12.810000    9.700000   14.790000
  H     13.030000   10.220000   15.630000
  H     12.930000    8.750000   15.080000
  O      8.560000    8.530000   16.640000
  H      7.840000    8.830000   17.250000
  H      8.840000    9.350000   16.250000
  O      9.550000   12.810000   13.300000
  H     10.450000   12.550000   12.990000
  H      9.680000   13.640000   13.710000
  O     13.470000   14.210000   10.680000
  H     14.200000   14.900000   10.510000
  H     12.780000   14.470000   10.050000
  O      9.720000   16.160000   13.610000
  H     10.430000   15.900000   12.990000
  H     10.000000   15.690000   14.420000
  O     14.850000    8.220000    9.770000
  H     15.590000    8.710000   10.300000
  H     14.510000    7.610000   10.470000
  O      6.510000   10.830000   11.810000
  H      6.570000   10.120000   12.480000
  H      6.280000   11.730000   12.170000
  O      9.400000    9.930000    3.550000
  H      9.120000   10.910000    3.500000
  H     10.270000    9.980000    3.100000
  O     18.300000    8.700000   11.910000
  H     18.430000    8.470000   12.840000
  H     18.880000    9.420000   11.840000
  O     12.890000   18.180000   14.800000
  H     13.010000   18.740000   14.040000
  H     13.680000   18.340000   15.350000
  O      9.040000   13.450000    8.750000
  H      8.450000   13.690000    9.500000
  H      8.510000   12.910000    8.140000
  O      8.070000    6.680000   11.970000
  H      8.260000    7.500000   11.490000
  H      8.250000    7.000000   12.900000
  O     11.760000    6.760000    8.260000
  H     11.870000    7.360000    7.510000
  H     10.870000    6.960000    8.600000
  O     15.470000   12.700000    9.740000
  H     14.960000   13.180000   10.400000
  H     16.410000   12.870000    9.900000
  O     18.170000    9.980000    9.220000
  H     18.040000   10.740000    8.610000
  H     18.970000   10.140000    9.590000
  O     17.240000    8.120000   14.690000
  H     16.430000    8.400000   14.190000
  H     17.280000    8.580000   15.510000
  O     13.590000    6.620000   11.740000
  H     12.930000    6.220000   12.310000
  H     14.230000    6.970000   12.370000
  O      7.770000   12.340000    6.290000
  H      8.380000   12.790000    5.680000
  H      8.210000   11.450000    6.400000
  O     11.200000   17.040000   11.130000
  H     11.870000   16.530000   11.630000
  H     11.130000   17.960000   11.390000
  Q      9.930000   15.360000   16.380000
  Q      9.390000   14.020000   15.830000
  Q      9.950000   14.680000   15.880000
  Q      7.590000   17.020000    5.230000
  Q      7.130000   16.290000    6.540000
  Q      7.660000   16.520000    5.890000
  Q     19.020000   14.750000    6.480000
  Q     20.280000   15.030000    5.740000
  Q     19.780000   15.080000    6.420000
  Q      5.520000   10.460000    0.810000
  Q      6.370000    9.440000    1.710000
  Q      5.750000   10.020000    1.530000
  Q     16.680000    4.340000    5.840000
  Q     16.060000    5.520000    6.650000
  Q     16.210000    5.030000    5.950000
  Q     16.600000    3.660000   10.320000
  Q     16.280000    2.190000   10.300000
  Q     16.410000    2.950000   10.660000
  Q     19.640000   11.510000    3.450000
  Q     18.370000   10.590000    3.830000
  Q     18.840000   11.190000    3.400000
  Q      6.510000   13.860000   13.440000
  Q      5.350000   13.770000   12.280000
  Q      6.020000   13.500000   12.810000
  Q      3.620000   15.160000   10.550000
  Q      4.760000   15.560000   11.530000
  Q      4.230000   15.030000   11.120000
  Q      6.930000    2.090000    5.220000
  Q      8.420000    2.020000    5.220000
  Q      7.680000    2.390000    5.140000
  Q      2.000000   10.310000   12.510000
  Q      1.440000   10.930000   11.270000
  Q      1.610000   10.900000   12.080000
  Q      3.800000    8.980000    2.240000
  Q      3.100000    8.750000    3.590000
  Q      3.170000    8.720000    2.740000
  Q     15.910000   14.150000   13.750000
  Q     15.720000   12.720000   13.440000
  Q     15.450000   13.470000   13.630000
  Q      3.220000    2.770000   10.830000
  Q      2.190000    1.660000   10.240000
  Q      2.970000    2.060000   10.340000
  Q     10.840000    1.650000    6.300000
  Q      9.630000    1.160000    6.960000
  Q     10.080000    1.380000    6.320000
  Q     10.290000   16.700000    9.720000
  Q      9.410000   15.890000    8.620000
  Q      9.820000   16.580000    9.000000
  Q      4.350000   16.810000   13.680000
  Q      5.500000   17.210000   13.000000
  Q      4.700000   17.040000   12.980000
  Q     13.840000    1.760000    4.750000
  Q     15.090000    2.520000    5.060000
  Q     14.320000    2.280000    5.200000
  Q     10.340000   14.650000    1.820000
  Q     10.400000   14.530000    0.200000
  Q     10.340000   14.930000    0.980000
  Q      7.870000   19.700000    6.350000
  Q      8.780000   18.390000    6.670000
  Q      8.560000   19.230000    6.620000
  Q     12.420000   11.900000    1.670000
  Q     11.830000   12.990000    0.520000
  Q     12.410000   12.540000    1.060000
  Q     20.050000   14.310000   12.320000
  Q     20.590000   15.140000   13.480000
  Q     20.080000   14.960000   12.840000
  Q     14.200000   17.420000    2.520000
  Q     13.400000   16.640000    1.540000
  Q     13.660000   16.840000    2.300000
  Q     19.440000    5.600000    8.030000
  Q     19.980000    4.210000    8.450000
  Q     19.370000    4.770000    8.270000
  Q      8.810000   14.710000    5.300000
  Q     10.200000   14.160000    4.990000
  Q      9.360000   14.200000    4.930000
  Q      5.070000   10.520000    5.300000
  Q      4.980000   11.060000    6.630000
  Q      5.010000   10.450000    6.090000
  Q     19.770000    6.780000   14.020000
  Q     19.810000    8.230000   14.830000
  Q     19.960000    7.630000   14.190000
  Q      0.400000   14.450000   11.860000
  Q      0.570000   13.050000   12.280000
  Q      0.420000   13.640000   11.720000
  Q     10.120000   19.620000   15.000000
  Q     11.460000   19.060000   15.620000
  Q     10.660000   19.440000   15.610000
  Q     10.100000    7.640000   17.110000
  Q     11.690000    7.620000   16.620000
  Q     10.980000    7.560000   17.160000
  Q     14.880000   16.420000   17.490000
  Q     14.660000   14.870000   17.190000
  Q     15.050000   15.570000   17.520000
  Q     18.530000   13.740000   18.470000
  Q     18.600000   12.200000   18.940000
  Q     18.840000   12.930000   18.510000
  Q     17.660000    6.310000    5.000000
  Q     19.210000    6.560000    5.010000
  Q     18.400000    6.710000    4.820000
  Q     17.740000   19.330000   14.970000
  Q     18.310000   18.170000   15.940000
  Q     17.730000   18.680000   15.550000
  Q     17.500000    3.440000   12.710000
  Q     17.640000    4.890000   12.820000
  Q     17.670000    4.140000   13.100000
  Q      0.750000    7.020000   11.710000
  Q     -0.470000    7.590000   12.220000
  Q      0.100000    7.480000   11.640000
  Q     13.070000    6.320000   15.100000
  Q     13.850000    6.820000   16.300000
  Q     13.340000    6.880000   15.650000
  Q     10.950000    9.140000   18.200000
  Q     10.190000   10.500000   18.540000
  Q     10.840000    9.930000   18.500000
  Q     15.940000    6.490000    8.880000
  Q     17.180000    5.680000    8.730000
  Q     16.380000    5.790000    8.900000
  Q     18.010000   15.250000   13.750000
  Q     17.140000   16.130000   14.740000
  Q     17.290000   15.550000   14.100000
  Q     19.910000   17.700000   11.090000
  Q     19.820000   16.820000   12.340000
  Q     19.780000   17.550000   11.890000
  Q     13.780000    4.920000    3.650000
  Q     15.040000    5.340000    4.430000
  Q     14.460000    5.380000    3.820000
  Q     13.780000    4.320000   11.430000
  Q     14.730000    3.180000   11.260000
  Q     14.040000    3.540000   11.550000
  Q     15.310000   17.250000    7.640000
  Q     14.800000   18.420000    6.890000
  Q     15.120000   17.660000    6.940000
  Q      8.720000   14.420000   11.640000
  Q      7.260000   14.170000   11.570000
  Q      7.990000   14.440000   11.250000
  Q     15.110000   14.920000    8.610000
  Q     16.400000   15.810000    8.710000
  Q     15.550000   15.650000    8.730000
  Q     14.220000    7.870000    1.510000
  Q     14.250000    7.220000    2.960000
  Q     14.210000    7.860000    2.380000
  Q      1.810000   15.710000    8.720000
  Q      3.310000   15.380000    8.350000
  Q      2.670000   15.680000    8.820000
  Q      5.420000   15.410000    7.660000
  Q      4.680000   14.950000    6.390000
  Q      4.830000   14.990000    7.240000
  Q      7.940000   15.180000   20.020000
  Q      8.460000   14.400000   18.720000
  Q      8.100000   15.050000   19.150000
  Q      4.590000   13.300000   16.170000
  Q      4.050000   13.010000   14.720000
  Q      4.210000   12.880000   15.520000
  Q     15.720000    5.410000   17.330000
  Q     14.370000    5.330000   18.240000
  Q     14.990000    5.700000   17.740000
  Q     18.400000   19.000000   12.450000
  Q     18.240000   20.610000   12.230000
  Q     18.050000   19.810000   12.530000
  Q      3.990000    4.690000   11.410000
  Q      2.680000    4.410000   12.110000
  Q      3.200000    4.430000   11.430000
  Q     16.620000   19.160000   10.560000
  Q     15.950000   17.850000   10.400000
  Q     16.450000   18.450000   10.160000
  Q     19.200000    5.340000   10.880000
  Q     18.610000    6.730000   11.230000
  Q     18.630000    5.880000   11.180000
  Q     12.420000    4.160000   18.340000
  Q     13.320000    4.000000   19.480000
  Q     13.110000    3.960000   18.680000
  Q     13.860000   17.400000    8.990000
  Q     12.530000   17.640000    9.760000
  Q     13.110000   17.770000    9.160000
  Q     14.490000   19.930000   12.390000
  Q     15.700000   19.440000   13.130000
  Q     14.950000   19.340000   12.730000
  Q     12.590000    2.150000   12.110000
  Q     11.520000    1.730000   11.200000
  Q     11.990000    1.670000   11.890000
  Q     11.970000   10.330000   19.980000
  Q     12.740000   11.110000   21.090000
  Q     12.370000   10.440000   20.730000
  Q      6.100000   10.450000   17.380000
  Q      6.210000   10.090000   18.850000
  Q      6.300000    9.930000   18.040000
  Q      6.270000    2.630000   12.640000
  Q      6.310000    4.110000   12.080000
  Q      6.540000    3.450000   12.580000
  Q     16.020000    8.460000    6.850000
  Q     14.980000    8.200000    7.910000
  Q     15.330000    8.110000    7.130000
  Q      6.160000    9.900000   14.970000
  Q      5.680000   11.300000   15.210000
  Q      6.220000   10.660000   15.300000
  Q     15.660000   17.920000   16.110000
  Q     15.490000   18.510000   17.570000
  Q     15.250000   18.150000   16.840000
  Q     20.300000   10.020000   16.790000
  Q     19.880000   10.900000   15.590000
  Q     19.940000   10.180000   16.040000
  Q      2.050000   10.610000    8.790000
  Q      2.360000   11.730000    9.690000
  Q      1.870000   11.240000    9.280000
  Q     14.210000   12.990000    2.160000
  Q     15.600000   12.690000    1.810000
  Q     14.980000   12.770000    2.360000
  Q      1.510000    9.140000    5.250000
  Q      2.900000    9.840000    5.670000
  Q      2.370000    9.220000    5.380000
  Q      9.010000    4.070000    7.230000
  Q     10.230000    4.920000    7.590000
  Q      9.630000    4.610000    7.100000
  Q      7.410000   19.600000   10.000000
  Q      8.290000   18.440000    9.460000
  Q      7.790000   18.830000   10.010000
  Q     10.880000    5.500000   17.950000
  Q     10.710000    4.050000   17.450000
  Q     10.670000    4.680000   18.010000
  Q     17.690000   15.980000   19.660000
  Q     17.360000   15.730000   18.220000
  Q     17.840000   15.700000   18.900000
  Q      5.770000    5.700000   15.910000
  Q      5.880000    6.770000   16.930000
  Q      5.620000    6.460000   16.220000
  Q     10.140000    3.210000    2.540000
  Q     10.640000    2.910000    3.870000
  Q     10.570000    2.760000    3.070000
  Q     18.100000   14.260000   10.150000
  Q     18.830000   12.940000    9.760000
  Q     18.240000   13.410000   10.170000
  Q      7.650000   18.140000   11.890000
  Q      8.110000   16.960000   12.760000
  Q      7.560000   17.530000   12.460000
  Q     20.040000   11.340000   11.570000
  Q     18.830000   12.180000   11.460000
  Q     19.340000   11.680000   11.870000
  Q      0.900000   11.620000   14.860000
  Q      2.320000   11.870000   15.540000
  Q      1.510000   11.520000   15.430000
  Q     13.380000   16.220000    6.240000
  Q     12.610000   17.130000    7.120000
  Q     12.700000   16.540000    6.550000
  Q      7.000000    3.400000   15.860000
  Q      6.710000    4.040000   14.530000
  Q      6.710000    4.030000   15.380000
  Q      3.300000    8.260000    8.910000
  Q      2.950000    8.230000    7.390000
  Q      2.820000    8.360000    8.240000
  Q     13.380000    0.350000   12.130000
  Q     14.450000    0.400000   11.230000
  Q     14.160000    0.220000   11.960000
  Q     12.610000   16.710000   19.110000
  Q     11.670000   16.740000   20.140000
  Q     11.950000   16.450000   19.460000
  Q     10.620000   20.030000    6.740000
  Q     11.450000   20.260000    5.490000
  Q     11.320000   20.160000    6.300000
  Q      3.290000   15.970000   15.690000
  Q      4.510000   16.800000   16.220000
  Q      4.080000   16.280000   15.710000
  Q      3.690000    7.240000   19.100000
  Q      4.610000    8.340000   18.490000
  Q      3.870000    7.980000   18.810000
  Q     20.670000    7.620000    8.240000
  Q     19.450000    8.600000    8.220000
  Q     19.950000    8.000000    7.920000
  Q     14.400000   10.840000   18.090000
  Q     15.870000   10.510000   18.160000
  Q     15.120000   10.660000   18.480000
  Q      8.120000    5.850000   15.280000
  Q      8.480000    7.330000   15.520000
  Q      8.360000    6.640000   15.080000
  Q     14.980000    9.480000    3.120000
  Q     15.310000   10.990000    3.130000
  Q     15.290000   10.210000    3.450000
  Q     10.600000   13.060000   19.890000
  Q     11.730000   14.020000   20.060000
  Q     11.090000   13.530000   20.350000
  Q      7.490000    3.580000   19.560000
  Q      8.870000    4.200000   19.070000
  Q      8.130000    4.150000   19.560000
  Q     11.770000   17.170000    3.210000
  Q     11.350000   17.170000    4.630000
  Q     11.240000   17.330000    3.810000
  Q     10.930000    5.640000    3.200000
  Q      9.880000    6.670000    2.800000
  Q     10.330000    5.990000    2.710000
  Q     12.750000    9.210000    2.270000
  Q     11.870000    9.850000    1.130000
  Q     12.140000    9.770000    1.920000
  Q      8.070000    7.270000   20.220000
  Q      9.280000    7.000000   21.020000
  Q      8.670000    7.470000   20.770000
  Q     14.530000    3.940000   13.630000
  Q     15.320000    4.370000   15.010000
  Q     14.790000    3.900000   14.460000
  Q     10.780000   20.250000   10.980000
  Q      9.370000   19.580000   11.180000
  Q     10.170000   19.720000   11.340000
  Q      5.050000    8.500000   13.810000
  Q      6.290000    7.660000   14.340000
  Q      5.870000    8.230000   13.860000
  Q     14.900000   12.460000   19.410000
  Q     15.060000   13.960000   18.950000
  Q     14.800000   13.310000   19.450000
  Q      4.710000   14.580000   18.630000
  Q      6.190000   14.610000   18.180000
  Q      5.330000   14.460000   18.090000
  Q     18.030000    3.310000    7.680000
  Q     16.560000    2.720000    7.940000
  Q     17.340000    2.770000    7.580000
  Q     10.740000   14.050000    8.250000
  Q     11.690000   15.170000    7.640000
  Q     11.460000   14.520000    8.160000
  Q     14.460000    5.130000    9.540000
  Q     13.030000    5.790000    9.110000
  Q     13.600000    5.200000    9.420000
  Q     17.170000    5.040000   14.840000
  Q     17.080000    6.320000   15.590000
  Q     16.990000    5.490000   15.490000
  Q     15.340000    7.320000   18.580000
  Q     15.080000    8.790000   18.980000
  Q     15.300000    7.960000   19.120000
  Q      9.380000    5.380000   11.800000
  Q     10.810000    4.740000   12.140000
  Q     10.070000    4.830000   11.720000
  Q      9.170000   17.400000    3.780000
  Q      8.480000   18.590000    3.020000
  Q      8.490000   17.870000    3.480000
  Q     21.470000    9.370000   10.540000
  Q     21.480000   10.690000    9.790000
  Q     21.130000   10.110000   10.300000
  Q      8.420000    8.750000    2.680000
  Q      8.380000    8.220000    1.110000
  Q      8.140000    8.260000    1.970000
  Q      6.530000    5.540000   18.890000
  Q      5.780000    6.700000   19.720000
  Q      5.950000    6.160000   19.040000
  Q      7.980000   17.950000   14.900000
  Q      8.770000   17.810000   16.170000
  Q      8.050000   17.820000   15.720000
  Q      1.010000    7.490000    8.530000
  Q      0.090000    7.220000    9.820000
  Q      0.380000    7.130000    9.030000
  Q     13.390000    8.900000   21.270000
  Q     14.270000    7.970000   20.690000
  Q     13.720000    8.150000   21.260000
  Q      7.610000    5.550000    4.650000
  Q      8.540000    5.710000    5.890000
  Q      7.870000    5.890000    5.370000
  Q      8.900000   16.400000   17.970000
  Q     10.520000   16.590000   18.060000
  Q      9.710000   16.600000   17.690000
  Q     13.800000   13.740000   15.090000
  Q     12.460000   13.940000   15.840000
  Q     13.260000   13.720000   15.720000
  Q     13.450000   20.210000    6.620000
  Q     14.920000   20.730000    6.530000
  Q     14.270000   20.310000    6.860000
  Q      8.310000    2.610000   12.930000
  Q      9.710000    2.090000   12.710000
  Q      8.980000    2.150000   13.140000
  Q      3.620000    8.640000   12.350000
  Q      2.990000    7.920000   13.520000
  Q      3.260000    8.600000   13.100000
  Q     12.580000    2.230000    8.410000
  Q     11.220000    2.000000    9.090000
  Q     11.920000    1.770000    8.630000
  Q      4.520000   17.940000   11.080000
  Q      3.720000   17.660000    9.840000
  Q      4.260000   18.090000   10.330000
  Q      7.630000    2.430000    7.560000
  Q      7.410000    3.640000    8.420000
  Q      7.740000    2.870000    8.240000
  Q     12.620000    9.060000    5.490000
  Q     13.660000    8.030000    5.930000
  Q     12.890000    8.290000    5.710000
  Q      6.720000   16.970000    8.980000
  Q      7.110000   15.540000    9.360000
  Q      6.830000   16.120000    8.840000
  Q     12.700000    3.490000   15.080000
  Q     11.450000    2.750000   14.810000
  Q     11.860000    3.440000   15.010000
  Q     18.600000   12.760000   16.500000
  Q     18.080000   12.330000   15.170000
  Q     18.610000   12.730000   15.680000
  Q      5.180000    4.830000    3.950000
  Q      3.800000    5.150000    4.440000
  Q      4.380000    4.710000    4.000000
  Q     12.090000   20.080000    8.930000
  Q     12.030000   21.620000    9.250000
  Q     11.890000   20.790000    9.390000
  Q      1.070000    5.090000    9.170000
  Q      2.060000    4.200000    9.850000
  Q      1.420000    4.350000    9.350000
  Q      6.510000    7.080000    6.230000
  Q      5.730000    8.410000    6.850000
  Q      6.000000    7.550000    6.790000
  Q     16.770000   15.160000    5.500000
  Q     16.060000   14.230000    6.610000
  Q     16.700000   14.600000    6.160000
  Q      5.540000   15.190000   15.240000
  Q      6.860000   15.830000   15.360000
  Q      6.370000   15.180000   15.220000
  Q     12.320000   10.960000   17.570000
  Q     12.960000   12.090000   16.740000
  Q     12.920000   11.290000   17.100000
  Q      6.610000   12.540000    7.680000
  Q      5.300000   13.260000    8.080000
  Q      5.900000   12.690000    8.110000
  Q      5.190000   11.230000   10.730000
  Q      5.050000   11.420000    9.270000
  Q      4.830000   11.110000    9.990000
  Q     14.470000   -0.460000    8.680000
  Q     14.760000    0.970000    8.640000
  Q     14.880000    0.190000    8.930000
  Q     14.050000   10.730000    4.940000
  Q     13.430000   11.510000    6.060000
  Q     13.420000   10.990000    5.420000
  Q      2.610000   16.670000   12.380000
  Q      1.430000   16.180000   13.150000
  Q      1.910000   16.220000   12.480000
  Q     17.510000   17.600000    5.010000
  Q     16.140000   17.080000    5.400000
  Q     16.830000   17.140000    4.910000
  Q     20.770000   13.700000    8.470000
  Q     19.930000   12.690000    7.790000
  Q     20.340000   13.000000    8.450000
  Q      1.520000    9.740000   16.320000
  Q      2.230000    8.810000   17.410000
  Q      1.590000    9.130000   16.930000
  Q      3.040000    3.710000    8.140000
  Q      3.880000    3.480000    6.860000
  Q      3.700000    3.790000    7.620000
  Q      5.700000    5.670000   10.130000
  Q      6.270000    6.290000   11.420000
  Q      5.670000    5.840000   10.960000
  Q     18.160000    9.970000   17.030000
  Q     17.250000    8.700000   17.450000
  Q     17.440000    9.470000   17.150000
  Q     12.200000    6.330000    5.100000
  Q     11.080000    5.290000    5.510000
  Q     11.700000    5.610000    5.020000
  Q      8.740000   12.390000   17.860000
  Q      8.490000   12.030000   19.350000
  Q      8.960000   12.170000   18.660000
  Q     19.460000    7.750000   18.000000
  Q     19.260000    6.420000   17.240000
  Q     19.000000    7.120000   17.600000
  Q     20.360000   12.950000   14.680000
  Q     20.590000   12.170000   13.410000
  Q     20.830000   12.570000   14.080000
  Q      7.190000   13.660000   16.430000
  Q      7.480000   12.220000   16.130000
  Q      7.580000   12.960000   16.530000
  Q      5.300000   13.640000    4.190000
  Q      4.060000   14.550000    4.180000
  Q      4.870000   14.360000    4.340000
  Q     17.710000   11.260000    6.440000
  Q     17.630000   12.760000    6.760000
  Q     17.860000   11.960000    6.860000
  Q      9.940000   20.620000   12.890000
  Q      9.150000   21.810000   13.630000
  Q      9.420000   21.000000   13.480000
  Q      6.040000    0.780000   11.490000
  Q      4.630000    1.240000   11.610000
  Q      5.370000    1.060000   11.890000
  Q      7.560000   13.110000    2.470000
  Q      8.720000   13.190000    3.440000
  Q      8.200000   12.800000    2.900000
  Q     17.930000    8.860000    5.480000
  Q     16.590000    9.500000    5.050000
  Q     17.330000    9.420000    5.490000
  Q      2.380000   12.980000    6.060000
  Q      1.660000   12.280000    7.230000
  Q      1.940000   12.360000    6.440000
  Q      6.520000   11.970000    4.350000
  Q      5.680000   11.310000    3.290000
  Q      5.810000   11.730000    4.000000
  Q      3.900000    6.480000   15.100000
  Q      2.430000    5.980000   14.920000
  Q      3.130000    6.430000   14.740000
  Q     10.030000    3.310000   10.690000
  Q      9.210000    2.490000    9.590000
  Q      9.850000    2.640000   10.160000
  Q     11.740000    5.120000   14.340000
  Q     10.850000    6.270000   13.990000
  Q     11.550000    5.840000   13.950000
  Q     17.760000   19.030000    8.590000
  Q     18.640000   20.230000    8.210000
  Q     18.480000   19.410000    8.350000
  Q      4.200000    6.520000    6.290000
  Q      2.940000    7.170000    5.660000
  Q      3.500000    6.540000    5.820000
  Q     14.350000    2.950000    7.120000
  Q     14.200000    3.590000    8.450000
  Q     14.460000    2.980000    7.960000
  Q     18.880000   16.160000    8.840000
  Q     18.030000   16.900000    9.830000
  Q     18.220000   16.260000    9.330000
  Q      8.690000    2.030000   15.180000
  Q      9.070000    1.790000   16.640000
  Q      8.530000    1.900000   15.990000
  Q     14.830000   13.950000    3.940000
  Q     13.820000   15.180000    3.680000
  Q     14.270000   14.590000    4.170000
  Q      5.390000    4.890000    8.080000
  Q      6.190000    6.080000    8.290000
  Q      5.970000    5.320000    8.460000
  Q      1.060000    7.370000   15.970000
  Q     -0.240000    7.220000   15.010000
  Q      0.390000    6.980000   15.580000
  Q      2.880000   14.240000   12.650000
  Q      2.500000   12.840000   12.980000
  Q      2.770000   13.580000   13.160000
  Q      7.140000    4.920000    2.150000
  Q      7.370000    6.330000    2.640000
  Q      6.920000    5.610000    2.540000
  Q      4.760000    7.460000   10.650000
  Q      4.740000    9.010000   10.420000
  Q      4.400000    8.230000   10.520000
  Q     12.810000   13.590000    4.830000
  Q     12.010000   12.380000    4.450000
  Q     12.110000   13.200000    4.570000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.659371   20.994857   22.147590
   1 H     1.0000    0     1.008   25.719173   20.975960   22.053104
   2 H     1.0000    0     1.008   23.035762   19.615357   23.432604
   3 C     6.0000    0    12.011   22.714508   20.541323   19.615357
   4 H     1.0000    0     1.008   23.243631   22.015309   18.330343
   5 H     1.0000    0     1.008   23.621577   18.764981   18.859467
   6 C     6.0000    0    12.011   19.842124   20.314556   19.558665
   7 H     1.0000    0     1.008   19.237412   20.635809   17.593350
   8 H     1.0000    0     1.008   18.935056   21.807440   20.673604
   9 C     6.0000    0    12.011   18.953953   17.782323   20.522426
  10 H     1.0000    0     1.008   19.180720   17.442172   22.601125
  11 H     1.0000    0     1.008   19.974405   16.270542   19.634255
  12 O     8.0000    0    15.999   16.270542   17.272097   19.993302
  13 H     1.0000    0     1.008   15.306782   18.632700   20.749193
  14 O     8.0000    0    15.999   22.695611   23.338118   23.300323
  15 H     1.0000    0     1.008   23.734960   24.755412   22.827892
  16 O     8.0000    0    15.999   30.708050   19.558665   21.032652
  17 H     1.0000    0     1.008   29.952159   20.900371   19.917713
  18 H     1.0000    0     1.008   32.200933   19.067337   20.163378
  19 O     8.0000    0    15.999   28.629351   16.535104   25.341227
  20 H     1.0000    0     1.008   26.966392   17.328789   25.605789
  21 H     1.0000    0     1.008   29.252961   17.290994   23.829447
  22 O     8.0000    0    15.999   18.387035   19.804330   28.345892
  23 H     1.0000    0     1.008   17.857912   21.259419   27.306543
  24 H     1.0000    0     1.008   20.144481   19.728741   28.213611
  25 O     8.0000    0    15.999   23.753858   29.819878   24.906590
  26 H     1.0000    0     1.008   23.810549   31.048200   26.399474
  27 H     1.0000    0     1.008   25.492406   29.687598   24.377467
  28 O     8.0000    0    15.999   17.120919   18.859467   12.037555
  29 H     1.0000    0     1.008   17.820117   17.706734   13.322569
  30 H     1.0000    0     1.008   17.763426   18.273652   10.374596
  31 O     8.0000    0    15.999   28.837221   31.029303   22.620022
  32 H     1.0000    0     1.008   30.235618   30.349002   23.602679
  33 H     1.0000    0     1.008   28.478173   32.673365   23.338118
  34 O     8.0000    0    15.999   17.290994   15.061117   15.779213
  35 H     1.0000    0     1.008   16.081569   14.909939   14.437508
  36 H     1.0000    0     1.008   16.251645   15.835905   17.083124
  37 O     8.0000    0    15.999   26.871906   25.095563   14.191843
  38 H     1.0000    0     1.008   27.646693   24.415262   15.722521
  39 H     1.0000    0     1.008   25.114460   25.322330   14.834350
  40 O     8.0000    0    15.999   32.427700   21.202727   26.172707
  41 H     1.0000    0     1.008   33.429255   20.560220   24.774310
  42 H     1.0000    0     1.008   31.482837   19.634255   26.701830
  43 O     8.0000    0    15.999   24.207392   18.330343   27.949050
  44 H     1.0000    0     1.008   24.623132   19.313001   29.536419
  45 H     1.0000    0     1.008   24.434159   16.535104   28.497070
  46 O     8.0000    0    15.999   16.176056   16.119364   31.445043
  47 H     1.0000    0     1.008   14.815453   16.686282   32.597776
  48 H     1.0000    0     1.008   16.705179   17.668939   30.708050
  49 O     8.0000    0    15.999   18.046885   24.207392   25.133358
  50 H     1.0000    0     1.008   19.747638   23.716063   24.547542
  51 H     1.0000    0     1.008   18.292549   25.775864   25.908145
  52 O     8.0000    0    15.999   25.454611   26.853008   20.182275
  53 H     1.0000    0     1.008   26.834111   28.156919   19.861022
  54 H     1.0000    0     1.008   24.150700   27.344337   18.991748
  55 O     8.0000    0    15.999   18.368138   30.537974   25.719173
  56 H     1.0000    0     1.008   19.709844   30.046646   24.547542
  57 H     1.0000    0     1.008   18.897261   29.649803   27.249851
  58 O     8.0000    0    15.999   28.062433   15.533549   18.462624
  59 H     1.0000    0     1.008   29.460830   16.459515   19.464179
  60 H     1.0000    0     1.008   27.419926   14.380816   19.785433
  61 O     8.0000    0    15.999   12.302117   20.465734   22.317666
  62 H     1.0000    0     1.008   12.415501   19.124028   23.583782
  63 H     1.0000    0     1.008   11.867480   22.166488   22.997967
  64 O     8.0000    0    15.999   17.763426   18.764981    6.708528
  65 H     1.0000    0     1.008   17.234302   20.616912    6.614041
  66 H     1.0000    0     1.008   19.407487   18.859467    5.858151
  67 O     8.0000    0    15.999   34.581988   16.440617   22.506638
  68 H     1.0000    0     1.008   34.827653   16.005980   24.264084
  69 H     1.0000    0     1.008   35.678029   17.801220   22.374357
  70 O     8.0000    0    15.999   24.358570   34.355221   27.967947
  71 H     1.0000    0     1.008   24.585337   35.413468   26.531755
  72 H     1.0000    0     1.008   25.851454   34.657577   29.007296
  73 O     8.0000    0    15.999   17.083124   25.416817   16.535104
  74 H     1.0000    0     1.008   15.968186   25.870351   17.952398
  75 H     1.0000    0     1.008   16.081569   24.396364   15.382371
  76 O     8.0000    0    15.999   15.250090   12.623371   22.620022
  77 H     1.0000    0     1.008   15.609138   14.172946   21.712953
  78 H     1.0000    0     1.008   15.590241   13.228083   24.377467
  79 O     8.0000    0    15.999   22.223179   12.774549   15.609138
  80 H     1.0000    0     1.008   22.431049   13.908384   14.191843
  81 H     1.0000    0     1.008   20.541323   13.152494   16.251645
  82 O     8.0000    0    15.999   29.234063   23.999522   18.405933
  83 H     1.0000    0     1.008   28.270303   24.906590   19.653152
  84 H     1.0000    0     1.008   31.010406   24.320775   18.708289
  85 O     8.0000    0    15.999   34.336324   18.859467   17.423275
  86 H     1.0000    0     1.008   34.090659   20.295659   16.270542
  87 H     1.0000    0     1.008   35.848105   19.161823   18.122474
  88 O     8.0000    0    15.999   32.578879   15.344576   27.760077
  89 H     1.0000    0     1.008   31.048200   15.873700   26.815214
  90 H     1.0000    0     1.008   32.654468   16.213850   29.309652
  91 O     8.0000    0    15.999   25.681378   12.509987   22.185385
  92 H     1.0000    0     1.008   24.434159   11.754097   23.262529
  93 H     1.0000    0     1.008   26.890803   13.171391   23.375912
  94 O     8.0000    0    15.999   14.683172   23.319220   11.886377
  95 H     1.0000    0     1.008   15.835905   24.169597   10.733644
  96 H     1.0000    0     1.008   15.514652   21.637364   12.094247
  97 O     8.0000    0    15.999   21.164933   32.200933   21.032652
  98 H     1.0000    0     1.008   22.431049   31.237173   21.977515
  99 H     1.0000    0     1.008   21.032652   33.939481   21.523981
 100 Q     0.6645    0     0.000   18.764981   29.026193   30.953714
 101 Q     0.6645    0     0.000   17.744528   26.493960   29.914365
 102 Q    -1.3290    0     0.000   18.802775   27.741180   30.008851
 103 Q     0.6645    0     0.000   14.343021   32.163139    9.883268
 104 Q     0.6645    0     0.000   13.473747   30.783639   12.358809
 105 Q    -1.3290    0     0.000   14.475302   31.218276   11.130487
 106 Q     0.6645    0     0.000   35.942591   27.873460   12.245425
 107 Q     0.6645    0     0.000   38.323646   28.402584   10.847028
 108 Q    -1.3290    0     0.000   37.378783   28.497070   12.132042
 109 Q     0.6645    0     0.000   10.431288   19.766535    1.530678
 110 Q     0.6645    0     0.000   12.037555   17.839015    3.231432
 111 Q    -1.3290    0     0.000   10.865925   18.935056    2.891281
 112 Q     0.6645    0     0.000   31.520632    8.201411   11.036001
 113 Q     0.6645    0     0.000   30.349002   10.431288   12.566679
 114 Q    -1.3290    0     0.000   30.632461    9.505322   11.243870
 115 Q     0.6645    0     0.000   31.369454    6.916398   19.501974
 116 Q     0.6645    0     0.000   30.764741    4.138500   19.464179
 117 Q    -1.3290    0     0.000   31.010406    5.574692   20.144481
 118 Q     0.6645    0     0.000   37.114221   21.750748    6.519555
 119 Q     0.6645    0     0.000   34.714269   20.012200    7.237651
 120 Q    -1.3290    0     0.000   35.602440   21.146035    6.425069
 121 Q     0.6645    0     0.000   12.302117   26.191604   25.397919
 122 Q     0.6645    0     0.000   10.110035   26.021529   23.205837
 123 Q    -1.3290    0     0.000   11.376151   25.511303   24.207392
 124 Q     0.6645    0     0.000    6.840809   28.648248   19.936611
 125 Q     0.6645    0     0.000    8.995096   29.404139   21.788542
 126 Q    -1.3290    0     0.000    7.993542   28.402584   21.013755
 127 Q     0.6645    0     0.000   13.095802    3.949528    9.864370
 128 Q     0.6645    0     0.000   15.911494    3.817247    9.864370
 129 Q    -1.3290    0     0.000   14.513097    4.516445    9.713192
 130 Q     0.6645    0     0.000    3.779452   19.483076   23.640474
 131 Q     0.6645    0     0.000    2.721206   20.654707   21.297214
 132 Q    -1.3290    0     0.000    3.042459   20.598015   22.827892
 133 Q     0.6645    0     0.000    7.180959   16.969741    4.232987
 134 Q     0.6645    0     0.000    5.858151   16.535104    6.784117
 135 Q    -1.3290    0     0.000    5.990432   16.478412    5.177850
 136 Q     0.6645    0     0.000   30.065543   26.739625   25.983734
 137 Q     0.6645    0     0.000   29.706495   24.037316   25.397919
 138 Q    -1.3290    0     0.000   29.196269   25.454611   25.756967
 139 Q     0.6645    0     0.000    6.084918    5.234541   20.465734
 140 Q     0.6645    0     0.000    4.138500    3.136945   19.350796
 141 Q    -1.3290    0     0.000    5.612487    3.892836   19.539768
 142 Q     0.6645    0     0.000   20.484631    3.118048   11.905275
 143 Q     0.6645    0     0.000   18.198063    2.192082   13.152494
 144 Q    -1.3290    0     0.000   19.048439    2.607822   11.943069
 145 Q     0.6645    0     0.000   19.445282   31.558426   18.368138
 146 Q     0.6645    0     0.000   17.782323   30.027748   16.289439
 147 Q    -1.3290    0     0.000   18.557111   31.331659   17.007535
 148 Q     0.6645    0     0.000    8.220309   31.766296   25.851454
 149 Q     0.6645    0     0.000   10.393494   32.522187   24.566440
 150 Q    -1.3290    0     0.000    8.881713   32.200933   24.528645
 151 Q     0.6645    0     0.000   26.153810    3.325918    8.976199
 152 Q     0.6645    0     0.000   28.515967    4.762110    9.562014
 153 Q    -1.3290    0     0.000   27.060878    4.308576    9.826576
 154 Q     0.6645    0     0.000   19.539768   27.684488    3.439302
 155 Q     0.6645    0     0.000   19.653152   27.457721    0.377945
 156 Q    -1.3290    0     0.000   19.539768   28.213611    1.851932
 157 Q     0.6645    0     0.000   14.872145   37.227605   11.999761
 158 Q     0.6645    0     0.000   16.591795   34.752064   12.604473
 159 Q    -1.3290    0     0.000   16.176056   36.339434   12.509987
 160 Q     0.6645    0     0.000   23.470399   22.487741    3.155843
 161 Q     0.6645    0     0.000   22.355460   24.547542    0.982658
 162 Q    -1.3290    0     0.000   23.451501   23.697166    2.003110
 163 Q     0.6645    0     0.000   37.889009   27.041981   23.281426
 164 Q     0.6645    0     0.000   38.909461   28.610454   25.473508
 165 Q    -1.3290    0     0.000   37.945701   28.270303   24.264084
 166 Q     0.6645    0     0.000   26.834111   32.919029    4.762110
 167 Q     0.6645    0     0.000   25.322330   31.445043    2.910178
 168 Q    -1.3290    0     0.000   25.813659   31.822988    4.346370
 169 Q     0.6645    0     0.000   36.736276   10.582466   15.174501
 170 Q     0.6645    0     0.000   37.756728    7.955747   15.968186
 171 Q    -1.3290    0     0.000   36.603995    9.013994   15.628035
 172 Q     0.6645    0     0.000   16.648487   27.797871   10.015549
 173 Q     0.6645    0     0.000   19.275207   26.758522    9.429733
 174 Q    -1.3290    0     0.000   17.687837   26.834111    9.316350
 175 Q     0.6645    0     0.000    9.580911   19.879919   10.015549
 176 Q     0.6645    0     0.000    9.410836   20.900371   12.528884
 177 Q    -1.3290    0     0.000    9.467528   19.747638   11.508432
 178 Q     0.6645    0     0.000   37.359886   12.812343   26.493960
 179 Q     0.6645    0     0.000   37.435475   15.552446   28.024639
 180 Q    -1.3290    0     0.000   37.718934   14.418610   26.815214
 181 Q     0.6645    0     0.000    0.755890   27.306543   22.412152
 182 Q     0.6645    0     0.000    1.077144   24.660926   23.205837
 183 Q    -1.3290    0     0.000    0.793685   25.775864   22.147590
 184 Q     0.6645    0     0.000   19.124028   37.076427   28.345892
 185 Q     0.6645    0     0.000   21.656261   36.018180   29.517522
 186 Q    -1.3290    0     0.000   20.144481   36.736276   29.498625
 187 Q     0.6645    0     0.000   19.086234   14.437508   32.333214
 188 Q     0.6645    0     0.000   22.090899   14.399713   31.407248
 189 Q    -1.3290    0     0.000   20.749193   14.286330   32.427700
 190 Q     0.6645    0     0.000   28.119125   31.029303   33.051310
 191 Q     0.6645    0     0.000   27.703385   28.100228   32.484392
 192 Q    -1.3290    0     0.000   28.440378   29.423036   33.108002
 193 Q     0.6645    0     0.000   35.016625   25.964837   34.903242
 194 Q     0.6645    0     0.000   35.148906   23.054659   35.791413
 195 Q    -1.3290    0     0.000   35.602440   24.434159   34.978831
 196 Q     0.6645    0     0.000   33.372564   11.924172    9.448631
 197 Q     0.6645    0     0.000   36.301639   12.396603    9.467528
 198 Q    -1.3290    0     0.000   34.770961   12.680062    9.108480
 199 Q     0.6645    0     0.000   33.523742   36.528406   28.289200
 200 Q     0.6645    0     0.000   34.600886   34.336324   30.122235
 201 Q    -1.3290    0     0.000   33.504844   35.300084   29.385241
 202 Q     0.6645    0     0.000   33.070207    6.500658   24.018419
 203 Q     0.6645    0     0.000   33.334769    9.240761   24.226289
 204 Q    -1.3290    0     0.000   33.391461    7.823466   24.755412
 205 Q     0.6645    0     0.000    1.417295   13.265877   22.128693
 206 Q     0.6645    0     0.000   -0.888171   14.343021   23.092453
 207 Q    -1.3290    0     0.000    0.188973   14.135151   21.996412
 208 Q     0.6645    0     0.000   24.698721   11.943069   28.534865
 209 Q     0.6645    0     0.000   26.172707   12.887932   30.802536
 210 Q    -1.3290    0     0.000   25.208947   13.001316   29.574214
 211 Q     0.6645    0     0.000   20.692501   17.272097   34.393016
 212 Q     0.6645    0     0.000   19.256309   19.842124   35.035523
 213 Q    -1.3290    0     0.000   20.484631   18.764981   34.959933
 214 Q     0.6645    0     0.000   30.122235   12.264323   16.780768
 215 Q     0.6645    0     0.000   32.465495   10.733644   16.497309
 216 Q    -1.3290    0     0.000   30.953714   10.941514   16.818563
 217 Q     0.6645    0     0.000   34.033968   28.818324   25.983734
 218 Q     0.6645    0     0.000   32.389906   30.481283   27.854563
 219 Q    -1.3290    0     0.000   32.673365   29.385241   26.645138
 220 Q     0.6645    0     0.000   37.624447   33.448153   20.957063
 221 Q     0.6645    0     0.000   37.454372   31.785194   23.319220
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 223 Q     0.6645    0     0.000   26.040426    9.297453    6.897500
 224 Q     0.6645    0     0.000   28.421481   10.091138    8.371487
 225 Q    -1.3290    0     0.000   27.325440   10.166727    7.218754
 226 Q     0.6645    0     0.000   26.040426    8.163617   21.599570
 227 Q     0.6645    0     0.000   27.835666    6.009329   21.278316
 228 Q    -1.3290    0     0.000   26.531755    6.689631   21.826337
 229 Q     0.6645    0     0.000   28.931707   32.597776   14.437508
 230 Q     0.6645    0     0.000   27.967947   34.808755   13.020213
 231 Q    -1.3290    0     0.000   28.572659   33.372564   13.114699
 232 Q     0.6645    0     0.000   16.478412   27.249851   21.996412
 233 Q     0.6645    0     0.000   13.719412   26.777419   21.864131
 234 Q    -1.3290    0     0.000   15.098912   27.287645   21.259419
 235 Q     0.6645    0     0.000   28.553762   28.194714   16.270542
 236 Q     0.6645    0     0.000   30.991509   29.876570   16.459515
 237 Q    -1.3290    0     0.000   29.385241   29.574214   16.497309
 238 Q     0.6645    0     0.000   26.871906   14.872145    2.853486
 239 Q     0.6645    0     0.000   26.928597   13.643823    5.593589
 240 Q    -1.3290    0     0.000   26.853008   14.853247    4.497548
 241 Q     0.6645    0     0.000    3.420404   29.687598   16.478412
 242 Q     0.6645    0     0.000    6.254994   29.063988   15.779213
 243 Q    -1.3290    0     0.000    5.045569   29.630906   16.667385
 244 Q     0.6645    0     0.000   10.242316   29.120680   14.475302
 245 Q     0.6645    0     0.000    8.843918   28.251406   12.075350
 246 Q    -1.3290    0     0.000    9.127377   28.326995   13.681617
 247 Q     0.6645    0     0.000   15.004426   28.686043   37.832317
 248 Q     0.6645    0     0.000   15.987083   27.212056   35.375673
 249 Q    -1.3290    0     0.000   15.306782   28.440378   36.188255
 250 Q     0.6645    0     0.000    8.673843   25.133358   30.556872
 251 Q     0.6645    0     0.000    7.653391   24.585337   27.816769
 252 Q    -1.3290    0     0.000    7.955747   24.339673   29.328550
 253 Q     0.6645    0     0.000   29.706495   10.223418   32.748954
 254 Q     0.6645    0     0.000   27.155365   10.072240   34.468605
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 328 Q     0.6645    0     0.000   34.204043   26.947495   19.180720
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 499 Q     0.6645    0     0.000   31.690707   28.648248   10.393494
 500 Q     0.6645    0     0.000   30.349002   26.890803   12.491090
 501 Q    -1.3290    0     0.000   31.558426   27.590002   11.640713
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 503 Q     0.6645    0     0.000   12.963521   29.914365   29.026193
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 505 Q     0.6645    0     0.000   23.281426   20.711398   33.202488
 506 Q     0.6645    0     0.000   24.490851   22.846789   31.634015
 507 Q    -1.3290    0     0.000   24.415262   21.335008   32.314317
 508 Q     0.6645    0     0.000   12.491090   23.697166   14.513097
 509 Q     0.6645    0     0.000   10.015549   25.057769   15.268987
 510 Q    -1.3290    0     0.000   11.149384   23.980625   15.325679
 511 Q     0.6645    0     0.000    9.807679   21.221624   20.276761
 512 Q     0.6645    0     0.000    9.543117   21.580672   17.517761
 513 Q    -1.3290    0     0.000    9.127377   20.994857   18.878364
 514 Q     0.6645    0     0.000   27.344337   -0.869274   16.402823
 515 Q     0.6645    0     0.000   27.892358    1.833034   16.327234
 516 Q    -1.3290    0     0.000   28.119125    0.359048   16.875254
 517 Q     0.6645    0     0.000   26.550652   20.276761    9.335247
 518 Q     0.6645    0     0.000   25.379022   21.750748   11.451740
 519 Q    -1.3290    0     0.000   25.360125   20.768090   10.242316
 520 Q     0.6645    0     0.000    4.932185   31.501735   23.394810
 521 Q     0.6645    0     0.000    2.702308   30.575769   24.849899
 522 Q    -1.3290    0     0.000    3.609377   30.651358   23.583782
 523 Q     0.6645    0     0.000   33.089105   33.259180    9.467528
 524 Q     0.6645    0     0.000   30.500180   32.276522   10.204521
 525 Q    -1.3290    0     0.000   31.804091   32.389906    9.278555
 526 Q     0.6645    0     0.000   39.249612   25.889248   16.005980
 527 Q     0.6645    0     0.000   37.662242   23.980625   14.720967
 528 Q    -1.3290    0     0.000   38.437030   24.566440   15.968186
 529 Q     0.6645    0     0.000    2.872384   18.405933   30.840331
 530 Q     0.6645    0     0.000    4.214089   16.648487   32.900132
 531 Q    -1.3290    0     0.000    3.004665   17.253200   31.993063
 532 Q     0.6645    0     0.000    5.744767    7.010884   15.382371
 533 Q     0.6645    0     0.000    7.332137    6.576247   12.963521
 534 Q    -1.3290    0     0.000    6.991987    7.162062   14.399713
 535 Q     0.6645    0     0.000   10.771439   10.714747   19.142926
 536 Q     0.6645    0     0.000   11.848583   11.886377   21.580672
 537 Q    -1.3290    0     0.000   10.714747   11.036001   20.711398
 538 Q     0.6645    0     0.000   34.317427   18.840570   32.182036
 539 Q     0.6645    0     0.000   32.597776   16.440617   32.975721
 540 Q    -1.3290    0     0.000   32.956824   17.895706   32.408803
 541 Q     0.6645    0     0.000   23.054659   11.961966    9.637603
 542 Q     0.6645    0     0.000   20.938166    9.996651   10.412391
 543 Q    -1.3290    0     0.000   22.109796   10.601364    9.486425
 544 Q     0.6645    0     0.000   16.516206   23.413707   33.750509
 545 Q     0.6645    0     0.000   16.043775   22.733405   36.566201
 546 Q    -1.3290    0     0.000   16.931946   22.997967   35.262290
 547 Q     0.6645    0     0.000   36.774071   14.645378   34.015070
 548 Q     0.6645    0     0.000   36.396125   12.132042   32.578879
 549 Q    -1.3290    0     0.000   35.904797   13.454850   33.259180
 550 Q     0.6645    0     0.000   38.474824   24.471953   27.741180
 551 Q     0.6645    0     0.000   38.909461   22.997967   25.341227
 552 Q    -1.3290    0     0.000   39.362995   23.753858   26.607344
 553 Q     0.6645    0     0.000   13.587131   25.813659   31.048200
 554 Q     0.6645    0     0.000   14.135151   23.092453   30.481283
 555 Q    -1.3290    0     0.000   14.324124   24.490851   31.237173
 556 Q     0.6645    0     0.000   10.015549   25.775864    7.917953
 557 Q     0.6645    0     0.000    7.672288   27.495515    7.899055
 558 Q    -1.3290    0     0.000    9.202966   27.136467    8.201411
 559 Q     0.6645    0     0.000   33.467050   21.278316   12.169836
 560 Q     0.6645    0     0.000   33.315872   24.112905   12.774549
 561 Q    -1.3290    0     0.000   33.750509   22.601125   12.963521
 562 Q     0.6645    0     0.000   18.783878   38.966153   24.358570
 563 Q     0.6645    0     0.000   17.290994   41.214927   25.756967
 564 Q    -1.3290    0     0.000   17.801220   39.684249   25.473508
 565 Q     0.6645    0     0.000   11.413946    1.473986   21.712953
 566 Q     0.6645    0     0.000    8.749432    2.343260   21.939720
 567 Q    -1.3290    0     0.000   10.147829    2.003110   22.468844
 568 Q     0.6645    0     0.000   14.286330   24.774310    4.667624
 569 Q     0.6645    0     0.000   16.478412   24.925488    6.500658
 570 Q    -1.3290    0     0.000   15.495754   24.188495    5.480206
 571 Q     0.6645    0     0.000   33.882790   16.742974   10.355699
 572 Q     0.6645    0     0.000   31.350557   17.952398    9.543117
 573 Q    -1.3290    0     0.000   32.748954   17.801220   10.374596
 574 Q     0.6645    0     0.000    4.497548   24.528645   11.451740
 575 Q     0.6645    0     0.000    3.136945   23.205837   13.662720
 576 Q    -1.3290    0     0.000    3.666069   23.357015   12.169836
 577 Q     0.6645    0     0.000   12.321014   22.620022    8.220309
 578 Q     0.6645    0     0.000   10.733644   21.372803    6.217199
 579 Q    -1.3290    0     0.000   10.979309   22.166488    7.558905
 580 Q     0.6645    0     0.000    7.369932   12.245425   28.534865
 581 Q     0.6645    0     0.000    4.592035   11.300562   28.194714
 582 Q    -1.3290    0     0.000    5.914843   12.150939   27.854563
 583 Q     0.6645    0     0.000   18.953953    6.254994   20.201172
 584 Q     0.6645    0     0.000   17.404378    4.705418   18.122474
 585 Q    -1.3290    0     0.000   18.613802    4.988877   19.199618
 586 Q     0.6645    0     0.000   22.185385    9.675398   27.098673
 587 Q     0.6645    0     0.000   20.503529   11.848583   26.437269
 588 Q    -1.3290    0     0.000   21.826337   11.036001   26.361680
 589 Q     0.6645    0     0.000   33.561536   35.961488   16.232747
 590 Q     0.6645    0     0.000   35.224495   38.229160   15.514652
 591 Q    -1.3290    0     0.000   34.922139   36.679584   15.779213
 592 Q     0.6645    0     0.000    7.936850   12.321014   11.886377
 593 Q     0.6645    0     0.000    5.555795   13.549336   10.695850
 594 Q    -1.3290    0     0.000    6.614041   12.358809   10.998206
 595 Q     0.6645    0     0.000   27.117570    5.574692   13.454850
 596 Q     0.6645    0     0.000   26.834111    6.784117   15.968186
 597 Q    -1.3290    0     0.000   27.325440    5.631384   15.042220
 598 Q     0.6645    0     0.000   35.678029   30.537974   16.705179
 599 Q     0.6645    0     0.000   34.071762   31.936372   18.576008
 600 Q    -1.3290    0     0.000   34.430810   30.726947   17.631145
 601 Q     0.6645    0     0.000   16.421720    3.836144   28.686043
 602 Q     0.6645    0     0.000   17.139816    3.382610   31.445043
 603 Q    -1.3290    0     0.000   16.119364    3.590480   30.216721
 604 Q     0.6645    0     0.000   28.024639   26.361680    7.445521
 605 Q     0.6645    0     0.000   26.116015   28.686043    6.954192
 606 Q    -1.3290    0     0.000   26.966392   27.571104    7.880158
 607 Q     0.6645    0     0.000   10.185624    9.240761   15.268987
 608 Q     0.6645    0     0.000   11.697405   11.489535   15.665830
 609 Q    -1.3290    0     0.000   11.281665   10.053343   15.987083
 610 Q     0.6645    0     0.000    2.003110   13.927282   30.178926
 611 Q     0.6645    0     0.000   -0.453534   13.643823   28.364789
 612 Q    -1.3290    0     0.000    0.736993   13.190288   29.441933
 613 Q     0.6645    0     0.000    5.442411   26.909700   23.905036
 614 Q     0.6645    0     0.000    4.724315   24.264084   24.528645
 615 Q    -1.3290    0     0.000    5.234541   25.662481   24.868796
 616 Q     0.6645    0     0.000   13.492645    9.297453    4.062911
 617 Q     0.6645    0     0.000   13.927282   11.961966    4.988877
 618 Q    -1.3290    0     0.000   13.076905   10.601364    4.799904
 619 Q     0.6645    0     0.000    8.995096   14.097357   20.125583
 620 Q     0.6645    0     0.000    8.957302   17.026432   19.690946
 621 Q    -1.3290    0     0.000    8.314795   15.552446   19.879919
 622 Q     0.6645    0     0.000   24.207392   25.681378    9.127377
 623 Q     0.6645    0     0.000   22.695611   23.394810    8.409281
 624 Q    -1.3290    0     0.000   22.884583   24.944385    8.636048

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.091192008768     0.00000000     0.00000000
 H      1   2   0     1.050809211989   109.69336088     0.00000000
 C      1   2   3     1.450241359223   107.48996069   237.99182734
 H      4   1   2     1.072007462661   112.06403041   296.63019343
 H      4   1   2     1.128716084762   108.58124278    52.97126669
 C      4   1   2     1.525024589966   112.01396913   175.36602544
 H      7   4   1     1.101317392944   107.21955834   160.78575043
 H      7   4   1     1.096631205100   111.65352496    45.52034015
 C      7   4   1     1.508840614512   111.94423424   283.31362884
 H     10   7   4     1.121070916579   116.16169650    70.48379342
 H     10   7   4     1.073545527679   110.92470944   310.92730156
 O     10   7   4     1.472311108428   113.51647633   192.49982643
 H     13  10   7     0.968762096699   107.03296173   302.67967709
 O      1   2   3     1.473024100278   111.87223744   112.44808067
 H     15   1   2     0.963068014213   110.50810511    35.71398092
 O      2   1   3     2.797087771236   162.57528421    72.14196478
 H     17   2   1     1.006081507632    63.17521861   101.61707518
 H     17   2   1     0.950420959365   162.04895933    55.19567817
 O     17   2   1     2.994728702237    69.48772251   282.89115163
 H     20  17   2     0.985088828482   102.03663966   354.53143936
 H     20  17   2     0.953362470417     8.03979870   102.89807680
 O     11  10   7     3.313683750752   145.69311798    46.27883453
 H     23  11  10     0.986813052204    79.57140920   356.06808801
 H     23  11  10     0.933488082409    77.80545153   247.09379031
 O     16  15   1     2.896981187374   128.59690498   191.91633837
 H     26  16  15     1.023474474523   151.72841145    49.89543963
 H     26  16  15     0.964209520799    79.97189944   150.88691549
 O      8   7   4     3.283534680798   154.21656095   105.86081524
 H     29   8   7     0.985596266227    55.34574578   344.10509881
 H     29   8   7     0.993025679426   140.00025276   270.12590595
 O     28  26  16     2.121768130593   154.02051814   134.53838851
 H     32  28  26     0.973447481891   106.03724161   145.92285908
 H     32  28  26     0.968194195397    87.99144519    40.08388357
 O     30  29   8     1.930906522854   149.18344387   109.77097033
 H     35  30  29     0.959218431850    70.05517766    30.10963463
 H     35  30  29     0.972985097522   104.70800750   294.03027761
 O      5   4   1     3.337573969218   157.19429612    86.94456998
 H     38   5   4     0.976626847880    61.13593424   314.91153159
 H     38   5   4     0.997446740433    45.47015741   172.96838138
 O     22  20  21     2.940221080123    98.00586989    96.92187272
 H     41  22  20     0.971648084442    75.17454211   138.47681530
 H     41  22  20     1.008612908900    41.79543662    11.82170490
 O     21  20  17     1.987485849006   149.15917587   212.40579042
 H     44  21  20     1.012126474310   119.67841833    50.66947943
 H     44  21  20     1.000499875062    80.76556771   311.15513160
 O     23  11  10     2.803747492197   109.09612364   134.10752319
 H     47  23  11     0.990201999594   116.93972277   222.26952879
 H     47  23  11     0.950210502994    15.58478643   206.71863705
 O     24  23  11     1.940644222932   160.54410384   283.46320593
 H     50  24  23     0.986762382745    91.22382820    21.68760629
 H     50  24  23     0.934826187053   117.45058387   275.00185356
 O     16  15   1     2.005043640423   150.64184657    51.53966819
 H     53  16  15     1.018773772729   144.75281069   198.58109518
 H     53  16  15     0.969845348496   106.20548759    54.68509233
 O     52  50  24     2.522300537208   150.67701286   191.73075351
 H     56  52  50     0.977803661274    76.76146274   296.61148629
 H     56  52  50     0.977445650663    59.42150717   185.18928559
 O     17   2   1     2.889030979412    80.28159454     3.26606556
 H     59  17   2     1.033731106236    20.32694987   211.71128834
 H     59  17   2     0.988787135839   106.75058592   285.18034213
 O     14  13  10     2.039092935597   158.76724697   204.78761117
 H     62  14  13     0.978059302906    83.43543651    59.53639534
 H     62  14  13     0.996242942259   139.18774542   180.68906299
 O     31  29   8     1.957345140745   146.81002717   233.69424163
 H     65  31  29     1.020441081102   100.14459270    22.53048698
 H     65  31  29     0.980765007532   117.48597664   129.38893526
 O     19  17   2     2.248844147557   111.58816506   213.82331473
 H     68  19  17     0.966798841538   138.83260173   337.55084694
 H     68  19  17     0.927200086281    80.14725584   243.62257940
 O     27  26  16     1.958443259326   154.02232375   161.15051480
 H     71  27  26     0.951630180270   101.89039984     8.19583528
 H     71  27  26     0.975807358037   120.34917384   253.28663608
 O      8   7   4     2.830918578836   116.21637830   256.21674074
 H     74   8   7     0.983971544304   107.97880143   319.02553692
 H     74   8   7     0.971905345185    81.21101901   214.24767365
 O     13  10   7     2.876682116606   104.23952484   186.47196056
 H     77  13  10     0.968968523741     0.98801738   284.41802170
 H     77  13  10     0.999849988748    98.16102670    62.42575854
 O     35  30  29     2.878245993657    98.75787976   152.29566531
 H     80  35  30     0.966747123089    82.32953339   351.39915677
 H     80  35  30     0.973498844375    22.13283994   165.07115021
 O     39  38   5     1.664451861725   165.50410783   232.53647942
 H     83  39  38     0.962340895941   104.57940616    70.40710319
 H     83  39  38     0.968555625661   127.41077266   303.05258084
 O     19  17   2     1.841602562987   155.15471118    26.27914978
 H     86  19  17     0.983158176490   111.17445727    27.07647139
 H     86  19  17     0.895823643358   102.24501207   137.15788385
 O     69  68  19     2.227352688732   139.86352800    41.09972891
 H     89  69  68     0.992219733728    88.46762507   354.30538322
 H     89  69  68     0.941063228481   128.62443985   240.18410662
 O     61  59  17     1.854561942886   169.96265206    99.58921576
 H     92  61  59     0.959426912276   166.08499682     8.40598883
 H     92  61  59     0.963846460802    85.66224441   240.76961230
 O     76  74   8     2.072438177606   155.20285710   239.03151061
 H     95  76  74     0.972985097522   102.03939811    15.78473863
 H     95  76  74     0.998899394334    89.39662985   117.75075348
 O     57  56  52     2.313460611292   128.34815365   151.60323621
 H     98  57  56     0.979285453788    63.93376262   146.01541606
 H     98  57  56     0.958592718520   103.32990579    35.24384151
 Q     58  56  52     1.988818744884   152.42251071   231.97595126
 Q    101  58  56     1.545865453395    78.78409945   115.33462116
 Q    101  58  56     0.844274836768    63.20278367   137.14148893
 Q     96  95  76     4.326603748901   113.75964799   282.57584258
 Q    104  96  95     1.568629975488    60.77123011    24.65200734
 Q    104  96  95     0.830963296422    46.66468387    47.82768154
 Q     87  86  19     4.645148006253   157.50722928   107.15038161
 Q    107  87  86     1.487817193072   124.69429879    54.24311842
 Q    107  87  86     0.830722577038   124.68460491    20.40252873
 Q     66  65  31     4.516480930990    98.75494741   235.55573050
 Q    110  66  65     1.604026184325    46.11521924    17.84069352
 Q    111 110  66     0.867870958150    23.08659268    87.70391201
 Q     59  17   2     5.817920590727   131.09066582   164.85684802
 Q    113  59  17     1.559775624890    11.37821091   256.48990392
 Q    113  59  17     0.842080756222    35.87850939   251.87570634
 Q    114 113 115     4.149710833299    93.92540272   158.85940630
 Q    116 114 113     1.504559736268   113.48414047   318.82944614
 Q    116 114 113     0.809814793641   137.20258043   306.39859101
 Q    108 107  87     4.247834742548    89.11695752    53.31242271
 Q    119 108 107     1.613598463063   117.65123193   356.28554300
 Q    119 108 107     0.863075894693   118.56294881    21.23163798
 Q     64  62  14     2.490522033631   159.32019702   315.88041151
 Q    122  64  62     1.642954655491    61.83002809   164.54076988
 Q    122  64  62     0.875556965594    39.62375752   165.83309014
 Q    123 122  64     2.813876329905   147.25725724   199.56952253
 Q    125 123 122     1.555634918610    44.69680342     5.93502110
 Q    125 123 122     0.844926032266    20.83148493     5.40138932
 Q     36  35  30     6.480185182539   120.91366755   138.94151099
 Q    128  36  35     1.491643389018    78.37243236   311.69989049
 Q    128  36  35     0.811726554943    58.71711140   294.80268994
 Q     64  62  14     4.522211848200    87.82221597   172.81743691
 Q    131  64  62     1.495192295325    99.31806178   260.21775124
 Q    131  64  62     0.827707677867   100.54794910   234.39383335
 Q    112 111 110     2.321249663436   103.72572899   127.07290104
 Q    134 112 111     1.537985695642   135.87588460    79.16223048
 Q    134 112 111     0.845281018360   160.88286569    86.39776642
 Q     33  32  28     2.289934496880   124.92544897    25.49931846
 Q    137  33  32     1.475499915283   134.25253031    64.67402333
 Q    138 137  33     0.819451035755    26.70793895   269.91002338
 Q     77  13  10     6.333261403100   125.78365783   199.27929482
 Q    140  77  13     1.625146147274   166.50254091    77.51181152
 Q    141 140  77     0.882269800005    24.33744065    18.21797553
 Q    129 128  36     2.675761573833   155.49265895    80.92403302
 Q    143 129 128     1.462805523643    58.68902706    17.66642721
 Q    143 129 128     0.806783738061    37.27971978    36.76954853
 Q     98  57  56     1.712249981749   112.78845865   274.06651391
 Q    146  98  57     1.624961538006   160.77643900   324.57528314
 Q    146  98  57     0.868158971618   176.47950802   124.27566789
 Q    126 125 123     2.520535657355   123.07063133   249.28964318
 Q    149 126 125     1.394596715900    65.93276120   219.14625294
 Q    149 126 125     0.815720540381    48.55139109   250.70629612
 Q    143 129 128     3.378549984831   127.83611324   177.55922730
 Q    152 143 129     1.495392924953   131.58138452   127.82589262
 Q    153 152 143     0.818596359630    25.86456813     2.32856442
 Q     66  65  31     4.277662913321   141.31975706   126.72747352
 Q    155  66  65     1.625546062097   109.71746372    59.84204054
 Q    156 155  66     0.878635305460    22.95090072   158.09628649
 Q    104  96  95     2.918081561574   147.18932036    79.03472916
 Q    158 104  96     1.626837422732    52.38336545    22.39056982
 Q    159 158 104     0.869770084563    21.49084503   160.00626830
 Q     67  65  31     3.217732120609   145.79569821   253.93159784
 Q    161  67  65     1.690769055785   116.98689343   312.72913560
 Q    161  67  65     0.884194548728   136.96530657   312.89205150
 Q     42  41  22     4.237758841652    99.35328075   153.14717909
 Q    164  42  41     1.525155729754   119.72685069    39.92169820
 Q    164  42  41     0.832946576918   122.36394680    11.78379183
 Q    155  66  65     4.802343178075   132.55480849   295.98341766
 Q    167 155  66     1.486203216253    33.74729843   120.70015058
 Q    167 155  66     0.822435407798    13.21675166    76.11918059
 Q    114 113 115     3.651739311616    81.07774162   221.33520831
 Q    170 114 113     1.549225613008   113.91733657   312.80606222
 Q    171 170 114     0.847407812095    25.65540493   337.86874692
 Q     96  95  76     2.003921156134   134.14991781   296.77745913
 Q    173  96  95     1.526663027652    83.60976729   148.66009872
 Q    173  96  95     0.836361166004    68.94599093   169.23727807
 Q    135 134 112     3.152443496718    96.18543297     6.32143839
 Q    176 135 134     1.438262841069   132.32277483   165.45009991
 Q    176 135 134     0.795361553006   116.24580260   192.15223026
 Q     69  68  19     2.458475137153   134.30912812   174.77868828
 Q    179  69  68     1.661384964420    69.33986368   139.75288255
 Q    179  69  68     0.887411967465    63.26972875   117.93355720
 Q    125 123 122     3.548041713396   103.42175090   248.14917890
 Q    182 125 123     1.471495837575   101.00670626   322.82809401
 Q    182 125 123     0.822253002427    96.44154025   295.94911712
 Q     71  27  26     3.128338217009   107.89632984    95.43539313
 Q    185  71  27     1.579113675452    27.18777641   124.85842039
 Q    185  71  27     0.834326075345    51.26953617   123.07950854
 Q     47  23  11     1.839728240801    97.85001750    83.93565309
 Q    188  47  23     1.663911055315   136.92652359   348.27776912
 Q    188  47  23     0.885042371867   152.93262945    12.17797501
 Q     73  71  27     3.115445393519   126.72292229   316.85346460
 Q    191  73  71     1.594020075156   114.63445882    30.69732984
 Q    192 191  73     0.866602561732    23.18703605   153.48928266
 Q    193 192 191     4.044972187791    96.38287294   194.29869725
 Q    194 193 192     1.611645122228   122.55849926   326.82319979
 Q    194 193 192     0.868216562846   137.73833458   349.72773720
 Q    115 113  59     2.154854983520    93.07061253   105.53276753
 Q    197 115 113     1.570063692976   139.11944197   314.76234232
 Q    198 197 115     0.845399313934    23.21058447   189.18063698
 Q     73  71  27     4.196200662504   140.43935764    82.28026359
 Q    200  73  71     1.615982673174    96.75153467   228.92697561
 Q    201 200  73     0.865216735853    21.54320938   350.21949358
 Q    118 116 114     2.372909606369    94.23779675   177.78502903
 Q    203 118 116     1.460890139607   108.30219758    20.94011951
 Q    204 203 118     0.801124210095    25.93376634   169.48412527
 Q    131  64  62     3.609238146756   126.68037918     1.96830015
 Q    206 131  64     1.439930553881    81.61004234   175.90481037
 Q    206 131  64     0.799374755668    77.08383275   203.68812104
 Q    189 188  47     2.429979423781   137.16522979   265.21713384
 Q    209 189 188     1.516047492660    67.70509185   212.11843536
 Q    210 209 189     0.828371897157    23.94127972   310.59058062
 Q    190 188  47     1.891798086478    86.54850685    60.55930095
 Q    212 190 188     1.594615941222   146.83262980   333.45801137
 Q    212 190 188     0.852173691216   165.88978976   303.37463104
 Q     59  17   2     2.230044842598   121.53145103   186.53120629
 Q    215  59  17     1.488690699910   150.39335680    13.33667692
 Q    216 215  59     0.825227241431    25.74088436   125.20642583
 Q    166 164  42     2.279714894455   108.40700009   323.72857462
 Q    218 166 164     1.584739726264   144.93382085   180.48923641
 Q    218 166 164     0.854926897460   166.59618837   209.24469164
 Q    166 164  42     3.255610541819   108.62145185   223.41897087
 Q    221 166 164     1.531339283111    23.16783134   161.03817931
 Q    221 166 164     0.824257241400    48.19179655   161.81843528
 Q    153 152 143     3.076393992973    86.87736344   278.18127080
 Q    224 153 152     1.540259718359    68.42520423   167.72724118
 Q    224 153 152     0.838391316749    89.41130897   178.97948846
 Q     93  92  94     2.259845127437    81.97729050   249.34366029
 Q    227  93  92     1.493653239544   157.70554718    81.14728442
 Q    228 227  93     0.830541991714    25.97802697    96.52278615
 Q     54  53  16     3.871885845425   137.74683577   192.26277038
 Q    230  54  53     1.480371574977   139.15310645    64.84356810
 Q    231 230  54     0.826135582093    26.97831709   232.17105776
 Q     75  74   8     2.277147338228   136.33646835    74.95750009
 Q    233  75  74     1.482902559172    77.57594786   187.23376214
 Q    233  75  74     0.827888881433    57.34962904   166.74263995
 Q     39  38   5     2.077137453324    81.82954420   239.27042316
 Q    236  39  38     1.570413958165   138.10739915   243.53558306
 Q    236  39  38     0.860755482120   162.58999451   238.84764776
 Q    226 224 153     3.404966960192   101.91743532   159.02711099
 Q    239 226 224     1.589308025526    23.16608190   115.50806850
 Q    240 239 226     0.864638652849    23.70856811   176.37043324
 Q    125 123 122     2.632014437650   162.45674534   178.97860889
 Q    242 125 123     1.579810115172    57.74044312   277.66854391
 Q    243 242 125     0.848822714116    23.16102348   328.42422562
 Q    243 242 125     2.220157652060   166.49181423   244.72563640
 Q    245 243 244     1.540162329107    78.20606735   213.78113618
 Q    245 243 244     0.837197706638    58.62550344   195.96944265
 Q    101  58  56     4.152360774307   152.61900892    33.72343595
 Q    248 101  58     1.602747640772    32.28348338    94.82937883
 Q    249 248 101     0.858487041253    24.38430337   317.57759194
 Q    122  64  62     3.384213350248   102.55882844   258.35725966
 Q    251 122  64     1.574229970494    58.80634266   310.86567822
 Q    252 251 122     0.826135582093    21.65973432   133.15823028
 Q    210 209 189     2.558495651745   120.85999606   145.26207031
 Q    254 210 209     1.630030674558    69.29619342   256.97754627
 Q    255 254 210     0.878236870098    22.60254012   319.10840242
 Q    223 221 166     2.078581246909   103.84215533   208.43012406
 Q    257 223 221     1.632819647114   135.77439779   313.50302064
 Q    258 257 223     0.875271386485    22.15937961   183.70243251
 Q    140  77  13     2.148418022639    28.97920717   298.83369238
 Q    260 140  77     1.511456251434    69.44173174   211.31802059
 Q    260 140  77     0.831925477432    52.18228072   187.51707859
 Q    259 258 257     2.519583298881    95.22155523   271.39232446
 Q    263 259 258     1.480067566025   124.73494026   179.37725297
 Q    264 263 259     0.817067928633    26.46368460   236.33906327
 Q    204 203 118     2.529762834734   100.24799987   295.24032061
 Q    266 204 203     1.550064514786    75.61940741   163.67076411
 Q    266 204 203     0.840535543567    54.71752241   150.96069824
 Q    255 254 210     2.276268876912   139.39783557    84.65019715
 Q    269 255 254     1.461232356609    64.08222144   116.66221555
 Q    269 255 254     0.794795571201    53.44618852    88.28509367
 Q    230  54  53     1.986831648631    48.15993603    79.48164428
 Q    272 230  54     1.555442059352   166.41974557   222.00979474
 Q    273 272 230     0.844570896965    23.77461236   330.91548078
 Q     72  71  27     2.515750385074   151.20326553   263.75607330
 Q    275  72  71     1.500599880048    89.79814351   357.44234952
 Q    275  72  71     0.821766390162    73.64047584    19.56818862
 Q    229 228 227     2.085233799841   112.49070518   159.79682105
 Q    278 229 228     1.466083217283   122.12538944   265.45466796
 Q    278 229 228     0.799249648108   148.04050885   276.72902736
 Q    214 212 213     1.904547190279   113.05912800   150.92102670
 Q    281 214 212     1.559935896119   161.95874200   167.22321149
 Q    282 281 214     0.845813218152    23.81193766   154.90259044
 Q     48  47  23     2.380945190465   140.45818242    31.15557539
 Q    284  48  47     1.517432041312    80.70581858   198.23320194
 Q    285 284  48     0.830541991714    26.97270225   335.54459448
 Q    260 140  77     3.309818726154    77.93601900   326.04663333
 Q    287 260 140     1.582908714993    45.89368282   149.28133273
 Q    288 287 260     0.859360227146    23.48589865   147.09673623
 Q    215  59  17     2.829876322386    76.11701599   274.42058092
 Q    290 215  59     1.507580843603    49.91410759   329.28019024
 Q    290 215  59     0.822800097229    55.67100432   295.96692452
 Q    284  48  47     2.472690841978    77.15639977    34.09322904
 Q    293 284  48     1.499333185119    68.19341595   208.50899102
 Q    293 284  48     0.830722577038    53.92002293   234.24111293
 Q     73  71  27     2.162036077405   155.18925261    16.26144879
 Q    296  73  71     1.583856054066    98.82238960   211.24133708
 Q    297 296  73     0.848587060943    22.97763655    28.87587611
 Q    180 179  69     2.699222110164   159.58199461   170.83458192
 Q    299 180 179     1.546221200217    76.38287830   168.66014266
 Q    299 180 179     0.847171765346    53.50573808   178.44149231
 Q    132 131  64     2.573888109456   131.20517439    60.60824035
 Q    302 132 131     1.469863939281    50.60105705   255.32348564
 Q    303 302 132     0.805170789336    25.33102414   297.29698385
 Q    161  67  65     2.152277863102   139.17551711    95.19514400
 Q    305 161  67     1.464445287472   129.14164231   106.08895111
 Q    305 161  67     0.825408989532   134.10917644    68.75375513
 Q    135 134 112     2.331480216515   155.55307823   102.47816011
 Q    308 135 134     1.611986352300    70.73677534   259.43538507
 Q    309 308 135     0.865678924313    22.14754045   313.80771472
 Q    129 128  36     2.930989593977    99.68625173    21.67007761
 Q    311 129 128     1.529869275461   135.27553913   200.21016481
 Q    311 129 128     0.832406150866   119.77283188   222.58095467
 Q    160 159 158     3.589401064245    97.26503493    96.42596742
 Q    314 160 159     1.552932709424    54.12660731    16.51541045
 Q    315 314 160     0.839404550857    24.15534993   194.48447918
 Q    269 255 254     2.078292568432   107.16549716   245.97021996
 Q    317 269 255     1.543178537953    62.39339072   145.75122969
 Q    318 317 269     0.843860177992    24.31644709    85.23107847
 Q    194 193 192     2.671946855759    56.96542888   203.17952009
 Q    320 194 193     1.498332406377    60.08807984   327.30865097
 Q    320 194 193     0.823711114408    41.13669494   305.06066154
 Q     48  47  23     3.984645530031    86.13436979   132.15471565
 Q    323  48  47     1.482362978491    33.18065458   167.07267523
 Q    324 323  48     0.817190308313    26.45746306    91.44678171
 Q    129 128  36     3.399544087080   119.27262505   272.93258514
 Q    326 129 128     1.452205219657    51.67555367   163.70239779
 Q    327 326 129     0.816945530620    27.32432486   108.36178126
 Q     85  83  39     2.202430475634   150.95470567    70.22848652
 Q    329  85  83     1.558011553231    78.25304894   201.36723940
 Q    330 329  85     0.858545281275    25.13129210   318.60702609
 Q    316 315 314     2.007510896608   119.69983439   194.80494796
 Q    332 316 315     1.536522046702   140.65381257   353.60405646
 Q    332 316 315     0.839702328209   153.23452814   313.90542003
 Q     70  68  19     2.259402575904   171.91580753    14.62470275
 Q    335  70  68     1.477091737165    94.10496348    14.04189389
 Q    336 335  70     0.823528991597    27.17019083    64.81749428
 Q    131  64  62     2.906647553454   106.10745962   146.13924500
 Q    338 131  64     1.594145539153    94.49938510   337.05275283
 Q    338 131  64     0.840832920383   102.70468106   314.70709835
 Q    232 231 230     2.364571842850   104.90917110   110.21367045
 Q    341 232 231     1.481688226315    80.36158529   316.16984591
 Q    341 232 231     0.812957563468   105.24307992   321.60075758
 Q    323  48  47     2.608716159340   117.00467307    48.31762237
 Q    344 323  48     1.504194136407    63.31527638   250.38851611
 Q    344 323  48     0.843445315358    35.92851174   253.21833023
 Q    302 132 131     2.664469928522   100.22075082    20.02103054
 Q    347 302 132     1.560064101247    82.40494968   159.12269477
 Q    347 302 132     0.830240928888    65.55590314   141.27839718
 Q    280 278 229     1.931864384474    80.56171317   104.14873773
 Q    350 280 278     1.399071120422   116.48364651   293.02855841
 Q    351 350 280     0.805853584716    30.00988701   151.22609659
 Q    191  73  71     2.803818824389    91.22010810   293.97044445
 Q    353 191  73     1.394775967674   167.04121659   197.63715991
 Q    354 353 191     0.790506166959    28.13468489   249.13771811
 Q    160 159 158     2.213142562060    96.34700724   199.55129675
 Q    356 160 159     1.517992094841   121.26923613    89.86403099
 Q    357 356 160     0.826438140456    24.29773819   197.14946744
 Q    149 126 125     2.422663823150   127.36709877    70.86594211
 Q    359 149 126     1.567864790089    75.90388081   137.92028472
 Q    360 359 149     0.845813218152    22.35002526   321.82026501
 Q    324 323  48     3.118637523022   122.37502026   175.17846315
 Q    362 324 323     1.558364527317    54.51015525   210.11455810
 Q    362 324 323     0.814923309275    74.58123817   225.62906149
 Q    170 114 113     2.374320955558   122.11061851   132.57065532
 Q    365 170 114     1.564992012759    97.34126247    21.69375548
 Q    366 365 170     0.836660026534    24.44428776   301.74191232
 Q     45  44  21     2.883210016631   157.20221258   309.87627475
 Q    368  45  44     1.508210860589   117.10840929    35.12206453
 Q    369 368  45     0.829095893127    25.39753326   203.53730514
 Q    346 344 323     2.304452212566   113.84309239    81.46378281
 Q    371 346 344     1.541946821392   153.39868606   242.89072269
 Q    372 371 346     0.827103379270    23.45173661   237.50474530
 Q    241 240 239     1.940335022619   110.10894743   209.45599667
 Q    374 241 240     1.545671375164   154.53277546   189.28222212
 Q    375 374 241     0.843326745692    25.01847020   175.19259842
 Q    249 248 101     2.782822308377    98.21105636   105.54071893
 Q    377 249 248     1.492447654023   108.68725370   282.66366585
 Q    377 249 248     0.820121942153   114.79181317   311.88438808
 Q    319 318 317     3.704713214272    95.54715990   142.71316043
 Q    380 319 318     1.590251552428     8.28772306   169.59914575
 Q    380 319 318     0.857029754443    33.02055449   178.44308019
 Q    169 167 168     2.123464150863   111.11045212   239.05352221
 Q    383 169 167     1.480810588833   131.55903861   296.29363762
 Q    383 169 167     0.816394512475   157.40319054   312.26229769
 Q    326 129 128     2.639052860403   106.05846255    98.26848486
 Q    386 326 129     1.524270317234   110.50981301   270.12914128
 Q    387 386 326     0.820365772080    24.60689534   322.14320042
 Q    241 240 239     1.991532073555   124.94018254   123.70730534
 Q    389 241 240     1.575944161447   136.43588716   225.40035758
 Q    390 389 241     0.838689453850    25.85734054   185.13194249
 Q    382 380 319     3.189608126400   129.53324312   145.40903730
 Q    392 382 380     1.475466028074    85.28308840   134.95058451
 Q    393 392 382     0.809629544915    26.93435755   189.82826852
 Q    229 228 227     2.174051517329   103.09508346   256.76033538
 Q    395 229 228     1.647240116073   163.26443580    41.59927991
 Q    395 229 228     0.870689382042   166.13884696   311.66363954
 Q    100  98  57     2.352594312668   153.87035381   212.04012261
 Q    398 100  98     1.573848785621    72.34744418    85.02033752
 Q    399 398 100     0.827768083463    24.03785875    41.70699979
 Q    293 284  48     2.130187785149   131.62770532    94.05746961
 Q    401 293 284     1.588741640419    76.06176894   272.25831638
 Q    402 401 293     0.855394645763    22.67051405   285.31176525
 Q    370 369 368     2.037964670940   115.69473393   252.78508422
 Q    404 370 369     1.577085920297   134.10756396    58.91734498
 Q    404 370 369     0.856796358536   155.52357295    75.80901329
 Q    251 122  64     2.775680096841   127.88698312   158.51094800
 Q    407 251 122     1.547191003076    78.02561781   327.77492414
 Q    407 251 122     0.830903123114    52.38716694   331.39890230
 Q    172 171 170     2.067679859166    93.46831073   152.92854726
 Q    410 172 171     1.605179117731   143.78543239   124.39188722
 Q    411 410 172     0.860523096727    23.18903204   181.62180274
 Q     74   8   7     1.870828693387    88.48525384    93.16628198
 Q    413  74   8     1.590282993684   150.60042351   173.69834863
 Q    414 413  74     0.863597128295    23.05205647   144.93125962
 Q    215  59  17     2.115561391215    91.84872970   139.64929921
 Q    416 215  59     1.632605279913   105.70653826    47.87615029
 Q    416 215  59     0.871148666991   126.58359583    50.62802732
 Q    396 395 229     1.974917719805   117.75556745     1.02853317
 Q    419 396 395     1.486270500279   101.07011582   127.53417006
 Q    419 396 395     0.810802072025    84.91234104   148.47004241
 Q    256 255 254     1.858090417606   104.05867666   221.82010117
 Q    422 256 255     1.545477272560   156.14904701   282.89930826
 Q    422 256 255     0.838331676605   161.40748418   357.60271595
 Q     77  13  10     1.853375299285   115.01281250   316.73619589
 Q    425  77  13     1.603153143028   153.00432526    75.88338126
 Q    426 425  77     0.855628424025    23.43018119   190.42421996
 Q    385 383 169     2.071400492421   130.14587782   183.20802974
 Q    428 385 383     1.571559734786   118.12197146   289.57540439
 Q    429 428 385     0.854458893101    25.37299081   179.63345318
 Q    335  70  68     2.643236652288    71.99991349   224.71728243
 Q    431 335  70     1.518222645069    63.13250035   141.24398985
 Q    432 431 335     0.847938677028    26.55007171   332.03059169
 Q     65  31  29     1.763434149607   113.58434189   256.04452602
 Q    434  65  31     1.657528280302   134.00146858   200.27634944
 Q    435 434  65     0.893756118860    23.18340523   179.07210831
 Q    382 380 319     2.222836026341    83.01410714   112.16812106
 Q    437 382 380     1.611521020651   129.04080139   105.63760659
 Q    437 382 380     0.862148479092   151.82260197   100.21511583
 Q    333 332 316     2.361482585157   100.05969746   156.69292458
 Q    440 333 332     1.502198389029   134.27587815   213.80921270
 Q    440 333 332     0.833186653758   145.26859157   174.81512969
 Q    349 347 302     2.029063823540   110.41057458   262.56364454
 Q    443 349 347     1.607295865732   134.21302228    30.26686016
 Q    444 443 349     0.846345083285    21.96322549   199.14314277
 Q    283 282 281     1.924473954098   106.41540999   145.63993627
 Q    446 283 282     1.405595959015   138.20200078   250.33137218
 Q    447 446 283     0.812280739646    30.67310267   207.38914013
 Q    387 386 326     3.135251186109    95.88381930    62.23526865
 Q    449 387 386     1.558236182355    90.04339291    56.38810455
 Q    449 387 386     0.837615663655    97.90114534    79.52108402
 Q    250 249 248     1.963389925613    92.79188396   143.01937696
 Q    452 250 249     1.633585014623   116.80343128   291.18436480
 Q    452 250 249     0.880056816348   136.26108507   306.26186704
 Q    139 138 137     2.219684662289   120.58144439   220.52272034
 Q    455 139 138     1.548579994705   167.82134835   264.21825063
 Q    455 139 138     0.830000000000   168.50736746    40.58917012
 Q    358 357 356     2.154483696852    89.26952276   175.45687340
 Q    458 358 357     1.561857868053   158.38171985    50.77445738
 Q    459 458 358     0.841308504652    23.65489539   155.39233829
 Q    289 288 287     1.990226117807   131.64360088   126.00754488
 Q    461 289 288     1.509569475049   160.83076848   324.46177516
 Q    461 289 288     0.839404550857   170.11428731   192.12550695
 Q    401 293 284     2.048438429634   134.98882567   111.40047696
 Q    464 401 293     1.511357006137    72.94309367   242.12593723
 Q    464 401 293     0.832886546896    69.91872248   269.20897596
 Q    143 129 128     2.795728885282   147.01622909   312.06551605
 Q    467 143 129     1.537823136775    75.65780096    41.84868726
 Q    467 143 129     0.834026378480    65.92984643    67.42130584
 Q    151 149 126     2.110071088850   148.91088232    93.58451339
 Q    470 151 149     1.501998668441   135.17795173   299.64942068
 Q    470 151 149     0.807836617145   160.49800681   303.95180538
 Q    311 129 128     2.168617070854    56.44937996    51.87643182
 Q    473 311 129     1.500699836743    64.57943826   203.51863299
 Q    473 311 129     0.817373843477    68.52255894   174.35065992
 Q     81  80  35     2.744612905311   170.57123176   151.06630481
 Q    476  81  80     1.528430567608    63.68265491    30.28417084
 Q    477 476  81     0.841961994392    25.09567357    45.21341418
 Q    315 314 160     2.203678742467    99.80535278   266.10908943
 Q    479 315 314     1.530163389969   112.81293769   220.55457619
 Q    480 479 315     0.827768083463    26.22926383   230.66544733
 Q    397 395 396     2.218242547604    89.63214639   134.95415812
 Q    482 397 395     1.477497884939   146.99358931    42.99092500
 Q    483 482 397     0.827163828996    28.19700990   223.89561568
 Q    196 194 193     2.031403455742    89.44447796    64.54912992
 Q    485 196 194     1.491375204300   161.39142127   249.33638279
 Q    485 196 194     0.820609529557   172.03315869    90.83621504
 Q    449 387 386     2.629315500278   127.58007998   234.39660500
 Q    488 449 387     1.498966310495   134.85855574   231.06807178
 Q    488 449 387     0.810493676718   159.44714890   213.16851445
 Q    398 100  98     2.438749679651    89.92709936   319.11975391
 Q    491 398 100     1.574039389596    74.95557864   197.25634128
 Q    492 491 398     0.853287759200    24.20794119     4.08900974
 Q    445 444 443     2.158077848457    98.59926709   116.76227441
 Q    494 445 444     1.494857852774   143.51917341   295.66314553
 Q    495 494 445     0.825893455598    26.26815658   175.44113943
 Q    451 449 387     2.001324561384   113.56563688   121.78358108
 Q    497 451 449     1.661836333698   162.77465590   244.23292659
 Q    497 451 449     0.891403387923   166.47309180   151.11901873
 Q    107  87  86     2.488172019777    97.58944887   193.13555619
 Q    500 107  87     1.612792609110    91.83359266    23.21909386
 Q    501 500 107     0.865447860937    21.57442574   351.75095579
 Q    361 360 359     1.881648213668    96.44690220   213.10734596
 Q    503 361 360     1.471869559438   115.06259506   335.63956439
 Q    504 503 361     0.825953993876    27.37070521   173.87828337
 Q    214 212 213     2.028842034265   102.42166763   234.59709169
 Q    506 214 212     1.541233272415   157.21933457   129.03989259
 Q    506 214 212     0.830541991714   171.15502334    24.47019453
 Q     95  76  74     1.821455461986    61.05179706   227.76091743
 Q    509  95  76     1.547417202955   141.95218517   127.02065276
 Q    510 509  95     0.828130424511    22.44358085   158.22255678
 Q     62  14  13     1.751799075237   116.43809666   288.55228915
 Q    512  62  14     1.478952331889   135.17567392   337.38839612
 Q    513 512  62     0.814186710773    26.32127272   131.52343416
 Q    351 350 280     2.691189328160   127.14241054   283.22904931
 Q    515 351 350     1.459657494072    73.40373247   119.57503439
 Q    515 351 350     0.808146026409    56.88122163   145.11349323
 Q    376 375 374     2.007012705490    93.25147934   245.15518586
 Q    518 376 375     1.499066376115   160.91070749   317.71137592
 Q    519 518 376     0.824681756801    25.45943680   149.57024532
 Q    149 126 125     2.176510969419    65.71096458   350.89784056
 Q    521 149 126     1.491777463297   110.19363781   129.84035377
 Q    522 521 149     0.825166649835    26.47212232   218.85006107
 Q    500 107  87     2.596401355723    88.36435026   166.07138400
 Q    524 500 107     1.516377261766    51.07509570   214.45261306
 Q    524 500 107     0.827042925125    42.75930334   181.09546448
 Q    330 329  85     2.450571361948   103.88307091   146.46914596
 Q    527 330 329     1.479222768889    65.20851462   233.18663524
 Q    527 330 329     0.821766390162    48.27099508   207.55463586
 Q    340 338 131     1.990125624176   114.40474774   278.69600992
 Q    530 340 338     1.599093493202   145.81606080   181.07391000
 Q    531 530 340     0.861626369142    22.25321257   148.07086980
 Q    495 494 445     2.030911125579    94.60042043   243.62884065
 Q    533 495 494     1.548192494492   173.60880179    85.85304984
 Q    534 533 495     0.840297566342    23.24937839    21.73420968
 Q    260 140  77     2.350085104842   119.10531967    46.55141344
 Q    536 260 140     1.540584304736    88.90956693   213.60475046
 Q    536 260 140     0.847761758987    61.61608226   210.53798055
 Q    301 299 180     2.047583942113    85.52648827    95.64756330
 Q    539 301 299     1.617838063590   134.02726119   276.79851497
 Q    540 539 301     0.847938677028    21.45121575   224.39874309
 Q    478 477 476     2.165594606569    94.90489462   157.16489480
 Q    542 478 477     1.582434832781   138.36127129   118.19018484
 Q    543 542 478     0.852584306682    24.45721318   169.85147212
 Q    249 248 101     2.204109797628   143.27346296   169.66596177
 Q    545 249 248     1.553125880281    79.43257742   346.07221330
 Q    546 545 249     0.846522297403    24.53956245   259.99635910
 Q    540 539 301     2.467610179911    81.73912823    41.67746282
 Q    548 540 539     1.544830087744    96.07607635   229.72571815
 Q    549 548 540     0.828975271043    25.83817035   342.76678769
 Q    487 485 486     2.027535449752   119.95994789   207.00098852
 Q    551 487 485     1.508045092164   119.39796478   144.84759516
 Q    552 551 487     0.816394512475    25.87861071   205.30344317
 Q    505 504 503     2.108767412495   103.84524485   228.70240719
 Q    554 505 504     1.499233137307   130.74707817   225.14247599
 Q    554 505 504     0.807527089329   152.08901245   248.95515530
 Q    246 245 243     2.634482871457   136.38873969   202.35296364
 Q    557 246 245     1.538115730366    61.41330497   201.77851384
 Q    558 557 246     0.847230783199    25.22223544    47.23596779
 Q     87  86  19     2.255703881275   142.60067212   229.61525742
 Q    560  87  86     1.535838533180    91.85262998   178.78107974
 Q    560  87  86     0.830000000000    71.40860601   189.74815581
 Q    400 399 398     1.807041781476    97.29750131   108.32172755
 Q    563 400 399     1.608664041993   145.64043702   310.75309004
 Q    564 563 400     0.866890996608    22.51970508   120.32411552
 Q    287 260 140     2.190410920353   104.96479954    21.30332375
 Q    566 287 260     1.487985214980    78.23257136   323.73073267
 Q    567 566 287     0.811418511004    25.18539040   311.14717640
 Q     66  65  31     2.886953411470   153.84441555   226.85316276
 Q    569  66  65     1.514232478849    52.96956055   186.39027405
 Q    569  66  65     0.831023465373    27.74471017   193.57118806
 Q    199 198 197     2.297607451241   107.30557062   126.20874595
 Q    572 199 198     1.545994825347   118.99839495   169.94568240
 Q    572 199 198     0.820792300159   142.32307684   178.26461486
 Q    558 557 246     2.970134677081    97.99873468   292.46461467
 Q    575 558 557     1.541849538703   169.87626418    78.71722618
 Q    576 575 558     0.841961994392    24.43524806   208.30022084
 Q    557 246 245     2.074343269568   118.31539081    42.29519781
 Q    578 557 246     1.504925247313    88.30752930   141.52581112
 Q    578 557 246     0.827163828996    72.30934215   121.62243627
 Q    325 324 323     2.052608097032   137.47533483   139.56078908
 Q    581 325 324     1.563105882530   147.96919041   286.89507940
 Q    582 581 325     0.851410594249    23.37712399   175.31558212
 Q    427 426 425     1.836545670546   101.95107678   190.86711813
 Q    584 427 426     1.598374173966   145.25910814   181.24846943
 Q    585 584 427     0.870057469366    23.55518664   184.15328587
 Q    484 483 482     1.812649993794   130.61289255   130.52198256
 Q    587 484 483     1.495693818935   146.98145816    51.77283171
 Q    588 587 484     0.822496200599    26.23262746   197.87825992
 Q    265 264 263     2.125417606025   142.61147289   179.93821524
 Q    590 265 264     1.535838533180   138.51550237   177.50317460
 Q    591 590 265     0.847112743382    25.11771763   128.65840352
 Q    499 497 498     2.133283853593    94.64209006   113.75658893
 Q    593 499 497     1.551450933804   125.32064482   241.85138069
 Q    593 499 497     0.843386032609   145.03313443   262.86509065
 Q    154 153 152     2.033764981506    92.92313024   165.26781138
 Q    596 154 153     1.483576759052   170.73686158   116.45482317
 Q    597 596 154     0.824499848393    27.89298279   163.38595745
 Q    329  85  83     2.436082921413   132.60080007   310.68089806
 Q    599 329  85     1.500066665185    81.28176536    94.26018590
 Q    599 329  85     0.828070045346    61.36569848    77.13658282
 Q    463 461 462     2.064000968992    99.61233774   155.12895731
 Q    602 463 461     1.527612516314   156.75262825   197.89703137
 Q    602 463 461     0.835822947759   173.60352691    94.67152130
 Q    307 305 161     1.977700685139    87.92520461   231.55191984
 Q    605 307 305     1.612637591029   111.94889144   331.30656702
 Q    605 307 305     0.880965379569   133.64932017   344.97286972
 Q    535 534 533     2.068260138377   102.84594559   178.49927032
 Q    608 535 534     1.449206679532   156.92854541   106.91973691
 Q    609 608 535     0.809258920247    27.02771721   144.31987578
 Q    532 531 530     2.073668247334    97.61597892   119.92031175
 Q    611 532 531     1.622991065903   123.84840458   172.60024023
 Q    611 532 531     0.867813343986   141.88790624   154.60466544
 Q    127 125 123     2.188035648704    94.69433927   295.47427072
 Q    614 127 125     1.487716370818   130.72797350    94.29965414
 Q    615 614 127     0.808022276921    26.13530788   127.82298896
 Q    449 387 386     2.620648774636    69.68557047   254.64466335
 Q    617 449 387     1.510331089530    55.85865776   305.17756123
 Q    617 449 387     0.822556988907    52.69961815   272.81443134
 Q    538 536 260     1.883772810081    91.62905090   262.79740322
 Q    620 538 536     1.567099231064   151.75240453   266.35752356
 Q    621 620 538     0.856737999624    24.13813909   181.88226873
 Q    607 605 307     1.888703258852   101.41831891    80.68935843
 Q    623 607 605     1.499499916639   138.68581137   315.54830402
 Q    624 623 607     0.834745470188    26.74414409   248.62699886

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.062054056096     0.00000000     0.00000000
 H      1   2   0     1.985741629660   109.69336088     0.00000000
 C      1   2   3     2.740558997017   107.48996069   237.99182734
 H      4   1   2     2.025800517948   112.06403041   296.63019343
 H      4   1   2     2.132964283152   108.58124278    52.97126669
 C      4   1   2     2.881878822531   112.01396913   175.36602544
 H      7   4   1     2.081188259187   107.21955834   160.78575043
 H      7   4   1     2.072332647552   111.65352496    45.52034015
 C      7   4   1     2.851295541165   111.94423424   283.31362884
 H     10   7   4     2.118517009039   116.16169650    70.48379342
 H     10   7   4     2.028707039610   110.92470944   310.92730156
 O     10   7   4     2.782264778859   113.51647633   192.49982643
 H     13  10   7     1.830695051684   107.03296173   302.67967709
 O      1   2   3     2.783612138191   111.87223744   112.44808067
 H     15   1   2     1.819934795202   110.50810511    35.71398092
 O      2   1   3     5.285729860177   162.57528421    72.14196478
 H     17   2   1     1.901218517828    63.17521861   101.61707518
 H     17   2   1     1.796035325138   162.04895933    55.19567817
 O     17   2   1     5.659217092621    69.48772251   282.89115163
 H     20  17   2     1.861548103416   102.03663966   354.53143936
 H     20  17   2     1.801593975447     8.03979870   102.89807680
 O     11  10   7     6.261954783347   145.69311798    46.27883453
 H     23  11  10     1.864806414044    79.57140920   356.06808801
 H     23  11  10     1.764036825033    77.80545153   247.09379031
 O     16  15   1     5.474501059259   128.59690498   191.91633837
 H     26  16  15     1.934086461907   151.72841145    49.89543963
 H     26  16  15     1.822091930030    79.97189944   150.88691549
 O      8   7   4     6.204981297940   154.21656095   105.86081524
 H     29   8   7     1.862507021784    55.34574578   344.10509881
 H     29   8   7     1.876546578067   140.00025276   270.12590595
 O     28  26  16     4.009560686503   154.02051814   134.53838851
 H     32  28  26     1.839549146529   106.03724161   145.92285908
 H     32  28  26     1.829621873752    87.99144519    40.08388357
 O     30  29   8     3.648884518396   149.18344387   109.77097033
 H     35  30  29     1.812660138805    70.05517766    30.10963463
 H     35  30  29     1.838675366703   104.70800750   294.03027761
 O      5   4   1     6.307100753526   157.19429612    86.94456998
 H     38   5   4     1.845557277528    61.13593424   314.91153159
 H     38   5   4     1.884901172590    45.47015741   172.96838138
 O     22  20  21     5.556212614615    98.00586989    96.92187272
 H     41  22  20     1.836148778145    75.17454211   138.47681530
 H     41  22  20     1.906002172959    41.79543662    11.82170490
 O     21  20  17     3.755803949666   149.15917587   212.40579042
 H     44  21  20     1.912641849338   119.67841833    50.66947943
 H     44  21  20     1.890670760890    80.76556771   311.15513160
 O     23  11  10     5.298314908921   109.09612364   134.10752319
 H     47  23  11     1.871210596494   116.93972277   222.26952879
 H     47  23  11     1.795637620234    15.58478643   206.71863705
 O     24  23  11     3.667286104718   160.54410384   283.46320593
 H     50  24  23     1.864710662643    91.22382820    21.68760629
 H     50  24  23     1.766565476348   117.45058387   275.00185356
 O     16  15   1     3.788983366960   150.64184657    51.53966819
 H     53  16  15     1.925203422879   144.75281069   198.58109518
 H     53  16  15     1.832742100916   106.20548759    54.68509233
 O     52  50  24     4.766457242766   150.67701286   191.73075351
 H     56  52  50     1.847781132553    76.76146274   296.61148629
 H     56  52  50     1.847104590546    59.42150717   185.18928559
 O     17   2   1     5.459477343502    80.28159454     3.26606556
 H     59  17   2     1.953468686902    20.32694987   211.71128834
 H     59  17   2     1.868536891479   106.75058592   285.18034213
 O     14  13  10     3.853327209891   158.76724697   204.78761117
 H     62  14  13     1.848264225225    83.43543651    59.53639534
 H     62  14  13     1.882626323721   139.18774542   180.68906299
 O     31  29   8     3.698846265571   146.81002717   233.69424163
 H     65  31  29     1.928354179085   100.14459270    22.53048698
 H     65  31  29     1.853377265969   117.48597664   129.38893526
 O     19  17   2     4.249699556754   111.58816506   213.82331473
 H     68  19  17     1.826985037100   138.83260173   337.55084694
 H     68  19  17     1.752154234420    80.14725584   243.62257940
 O     27  26  16     3.700921408951   154.02232375   161.15051480
 H     71  27  26     1.798320421484   101.89039984     8.19583528
 H     71  27  26     1.844008666156   120.34917384   253.28663608
 O      8   7   4     5.349660821430   116.21637830   256.21674074
 H     74   8   7     1.859436742306   107.97880143   319.02553692
 H     74   8   7     1.836634930495    81.21101901   214.24767365
 O     13  10   7     5.436141374734   104.23952484   186.47196056
 H     77  13  10     1.831085142260     0.98801738   284.41802170
 H     77  13  10     1.889442653739    98.16102670    62.42575854
 O     35  30  29     5.439096674067    98.75787976   152.29566531
 H     80  35  30     1.826887303394    82.32953339   351.39915677
 H     80  35  30     1.839646207558    22.13283994   165.07115021
 O     39  38   5     3.145358181756   165.50410783   232.53647942
 H     83  39  38     1.818560740800   104.57940616    70.40710319
 H     83  39  38     1.830304877968   127.41077266   303.05258084
 O     19  17   2     3.480124491573   155.15471118    26.27914978
 H     86  19  17     1.857899699892   111.17445727    27.07647139
 H     86  19  17     1.692861350239   102.24501207   137.15788385
 O     69  68  19     4.209086585356   139.86352800    41.09972891
 H     89  69  68     1.875023561419    88.46762507   354.30538322
 H     89  69  68     1.778351776534   128.62443985   240.18410662
 O     61  59  17     3.504614170447   169.96265206    99.58921576
 H     92  61  59     1.813054109716   166.08499682     8.40598883
 H     92  61  59     1.821405846065    85.66224441   240.76961230
 O     76  74   8     3.916340585159   155.20285710   239.03151061
 H     95  76  74     1.838675366703   102.03939811    15.78473863
 H     95  76  74     1.887646290630    89.39662985   117.75075348
 O     57  56  52     4.371806976956   128.34815365   151.60323621
 H     98  57  56     1.850581314591    63.93376262   146.01541606
 H     98  57  56     1.811477711974   103.32990579    35.24384151
 Q     58  56  52     3.758322757839   152.42251071   231.97595126
 Q    101  58  56     2.921262346806    78.78409945   115.33462116
 Q    101  58  56     1.595448223253    63.20278367   137.14148893
 Q     96  95  76     8.176096175419   113.75964799   282.57584258
 Q    104  96  95     2.964281059132    60.77123011    24.65200734
 Q    104  96  95     1.570293057577    46.66468387    47.82768154
 Q     87  86  19     8.778057583349   157.50722928   107.15038161
 Q    107  87  86     2.811567032245   124.69429879    54.24311842
 Q    107  87  86     1.569838163866   124.68460491    20.40252873
 Q     66  65  31     8.534912048650    98.75494741   235.55573050
 Q    110  66  65     3.031170200013    46.11521924    17.84069352
 Q    111 110  66     1.640038430487    23.08659268    87.70391201
 Q     59  17   2    10.994276585375   131.09066582   164.85684802
 Q    113  59  17     2.947548761407    11.37821091   256.48990392
 Q    113  59  17     1.591302011906    35.87850939   251.87570634
 Q    114 113 115     7.841817009901    93.92540272   158.85940630
 Q    116 114 113     2.843205853672   113.48414047   318.82944614
 Q    116 114 113     1.530328179180   137.20258043   306.39859101
 Q    108 107  87     8.027244325572    89.11695752    53.31242271
 Q    119 108 107     3.049259185306   117.65123193   356.28554300
 Q    119 108 107     1.630977073759   118.56294881    21.23163798
 Q     64  62  14     4.706404574059   159.32019702   315.88041151
 Q    122  64  62     3.104734349329    61.83002809   164.54076988
 Q    122  64  62     1.654562879620    39.62375752   165.83309014
 Q    123 122  64     5.317455638244   147.25725724   199.56952253
 Q    125 123 122     2.939723960539    44.69680342     5.93502110
 Q    125 123 122     1.596678804403    20.83148493     5.40138932
 Q     36  35  30    12.245775292093   120.91366755   138.94151099
 Q    128  36  35     2.818797494717    78.37243236   311.69989049
 Q    128  36  35     1.533940884474    58.71711140   294.80268994
 Q     64  62  14     8.545741912672    87.82221597   172.81743691
 Q    131  64  62     2.825503955714    99.31806178   260.21775124
 Q    131  64  62     1.564140830113   100.54794910   234.39383335
 Q    112 111 110     4.386526152350   103.72572899   127.07290104
 Q    134 112 111     2.906371762652   135.87588460    79.16223048
 Q    134 112 111     1.597349630903   160.88286569    86.39776642
 Q     33  32  28     4.327349063722   124.92544897    25.49931846
 Q    137  33  32     2.788290750509   134.25253031    64.67402333
 Q    138 137  33     1.548538037735    26.70793895   269.91002338
 Q     77  13  10    11.968129586393   125.78365783   199.27929482
 Q    140  77  13     3.071081145945   166.50254091    77.51181152
 Q    141 140  77     1.667248298238    24.33744065    18.21797553
 Q    129 128  36     5.056456574214   155.49265895    80.92403302
 Q    143 129 128     2.764301826872    58.68902706    17.66642721
 Q    143 129 128     1.524600314237    37.27971978    36.76954853
 Q     98  57  56     3.235683538318   112.78845865   274.06651391
 Q    146  98  57     3.070732284987   160.77643900   324.57528314
 Q    146  98  57     1.640582697064   176.47950802   124.27566789
 Q    126 125 123     4.763122103185   123.07063133   249.28964318
 Q    149 126 125     2.635405860318    65.93276120   219.14625294
 Q    149 126 125     1.541488423135    48.55139109   250.70629612
 Q    143 129 128     6.384534201094   127.83611324   177.55922730
 Q    152 143 129     2.825883090765   131.58138452   127.82589262
 Q    153 152 143     1.546922933926    25.86456813     2.32856442
 Q     66  65  31     8.083611399408   141.31975706   126.72747352
 Q    155  66  65     3.071836875438   109.71746372    59.84204054
 Q    156 155  66     1.660380098913    22.95090072   158.09628649
 Q    104  96  95     5.514374987821   147.18932036    79.03472916
 Q    158 104  96     3.074277193377    52.38336545    22.39056982
 Q    159 158 104     1.643627259301    21.49084503   160.00626830
 Q     67  65  31     6.080632480273   145.79569821   253.93159784
 Q    161  67  65     3.195090471142   116.98689343   312.72913560
 Q    161  67  65     1.670885546202   136.96530657   312.89205150
 Q     42  41  22     8.008203632326    99.35328075   153.14717909
 Q    164  42  41     2.882126640815   119.72685069    39.92169820
 Q    164  42  41     1.574040914563   122.36394680    11.78379183
 Q    155  66  65     9.075113407666   132.55480849   295.98341766
 Q    167 155  66     2.808517058071    33.74729843   120.70015058
 Q    167 155  66     1.554177683578    13.21675166    76.11918059
 Q    114 113 115     6.900787211428    81.07774162   221.33520831
 Q    170 114 113     2.927612128241   113.91733657   312.80606222
 Q    171 170 114     1.601368688605    25.65540493   337.86874692
 Q     96  95  76     3.786862179063   134.14991781   296.77745913
 Q    173  96  95     2.884975021046    83.60976729   148.66009872
 Q    173  96  95     1.580493552795    68.94599093   169.23727807
 Q    135 134 112     5.957254861458    96.18543297     6.32143839
 Q    176 135 134     2.717922878216   132.32277483   165.45009991
 Q    176 135 134     1.503015512631   116.24580260   192.15223026
 Q     69  68  19     4.645844716274   134.30912812   174.77868828
 Q    179  69  68     3.139562585768    69.33986368   139.75288255
 Q    179  69  68     1.676965586473    63.26972875   117.93355720
 Q    125 123 122     6.704827150048   103.42175090   248.14917890
 Q    182 125 123     2.780724140221   101.00670626   322.82809401
 Q    182 125 123     1.553832987381    96.44154025   295.94911712
 Q     71  27  26     5.911702484427   107.89632984    95.43539313
 Q    185  71  27     2.984092380934    27.18777641   124.85842039
 Q    185  71  27     1.576647788791    51.26953617   123.07950854
 Q     47  23  11     3.476582535954    97.85001750    83.93565309
 Q    188  47  23     3.144336205750   136.92652359   348.27776912
 Q    188  47  23     1.672487699745   152.93262945    12.17797501
 Q     73  71  27     5.887338578938   126.72292229   316.85346460
 Q    191  73  71     3.012261394017   114.63445882    30.69732984
 Q    192 191  73     1.637641508628    23.18703605   153.48928266
 Q    193 192 191     7.643889654253    96.38287294   194.29869725
 Q    194 193 192     3.045567906080   122.55849926   326.82319979
 Q    194 193 192     1.640691528713   137.73833458   349.72773720
 Q    115 113  59     4.072085777168    93.07061253   105.53276753
 Q    197 115 113     2.966990392537   139.11944197   314.76234232
 Q    198 197 115     1.597573177140    23.21058447   189.18063698
 Q     73  71  27     7.929670055112   140.43935764    82.28026359
 Q    200  73  71     3.053764689462    96.75153467   228.92697561
 Q    201 200  73     1.635022677247    21.54320938   350.21949358
 Q    118 116 114     4.484149296589    94.23779675   177.78502903
 Q    203 118 116     2.760682275603   108.30219758    20.94011951
 Q    204 203 118     1.513905356333    25.93376634   169.48412527
 Q    131  64  62     6.820471649471   126.68037918     1.96830015
 Q    206 131  64     2.721074398701    81.61004234   175.90481037
 Q    206 131  64     1.510599366584    77.08383275   203.68812104
 Q    189 188  47     4.591995622010   137.16522979   265.21713384
 Q    209 189 188     2.864914567145    67.70509185   212.11843536
 Q    210 209 189     1.565396022664    23.94127972   310.59058062
 Q    190 188  47     3.574980284119    86.54850685    60.55930095
 Q    212 190 188     3.013387417695   146.83262980   333.45801137
 Q    212 190 188     1.610374894930   165.88978976   303.37463104
 Q     59  17   2     4.214174018875   121.53145103   186.53120629
 Q    215  59  17     2.813217720946   150.39335680    13.33667692
 Q    216 215  59     1.559453484556    25.74088436   125.20642583
 Q    166 164  42     4.308036813941   108.40700009   323.72857462
 Q    218 166 164     2.994724076185   144.93382085   180.48923641
 Q    218 166 164     1.615577700722   166.59618837   209.24469164
 Q    166 164  42     6.152212322744   108.62145185   223.41897087
 Q    221 166 164     2.893811863196    23.16783134   161.03817931
 Q    221 166 164     1.557620450147    48.19179655   161.81843528
 Q    153 152 143     5.813542126759    86.87736344   278.18127080
 Q    224 153 152     2.910669042810    68.42520423   167.72724118
 Q    224 153 152     1.584329981713    89.41130897   178.97948846
 Q     93  92  94     4.270488395932    81.97729050   249.34366029
 Q    227  93  92     2.822595561782   157.70554718    81.14728442
 Q    228 227  93     1.569496907061    25.97802697    96.52278615
 Q     54  53  16     7.316803869659   137.74683577   192.26277038
 Q    230  54  53     2.797496853148   139.15310645    64.84356810
 Q    231 230  54     1.561169999643    26.97831709   232.17105776
 Q     75  74   8     4.303184835839   136.33646835    74.95750009
 Q    233  75  74     2.802279720127    77.57594786   187.23376214
 Q    233  75  74     1.564483255226    57.34962904   166.74263995
 Q     39  38   5     3.925220929292    81.82954420   239.27042316
 Q    236  39  38     2.967652297819   138.10739915   243.53558306
 Q    236  39  38     1.626592129479   162.58999451   238.84764776
 Q    226 224 153     6.434455049813   101.91743532   159.02711099
 Q    239 226 224     3.003356910686    23.16608190   115.50806850
 Q    240 239 226     1.633930258687    23.70856811   176.37043324
 Q    125 123 122     4.973786467686   162.45674534   178.97860889
 Q    242 125 123     2.985408461274    57.74044312   277.66854391
 Q    243 242 125     1.604042465932    23.16102348   328.42422562
 Q    243 242 125     4.195489936523   166.49181423   244.72563640
 Q    245 243 244     2.910485003794    78.20606735   213.78113618
 Q    245 243 244     1.582074385493    58.62550344   195.96944265
 Q    101  58  56     7.846824672677   152.61900892    33.72343595
 Q    248 101  58     3.028754102847    32.28348338    94.82937883
 Q    249 248 101     1.622305397489    24.38430337   317.57759194
 Q    122  64  62     6.395236410730   102.55882844   258.35725966
 Q    251 122  64     2.974863516044    58.80634266   310.86567822
 Q    252 251 122     1.561169999643    21.65973432   133.15823028
 Q    210 209 189     4.834856096627   120.85999606   145.26207031
 Q    254 210 209     3.080311564806    69.29619342   256.97754627
 Q    255 254 210     1.659627165198    22.60254012   319.10840242
 Q    223 221 166     3.927949303762   103.84215533   208.43012406
 Q    257 223 221     3.085581959131   135.77439779   313.50302064
 Q    258 257 223     1.654023213315    22.15937961   183.70243251
 Q    140  77  13     4.059921683968    28.97920717   298.83369238
 Q    260 140  77     2.856238378614    69.44173174   211.31802059
 Q    260 140  77     1.572111316178    52.18228072   187.51707859
 Q    259 258 257     4.761322406487    95.22155523   271.39232446
 Q    263 259 258     2.796922359487   124.73494026   179.37725297
 Q    264 263 259     1.544034617926    26.46368460   236.33906327
 Q    204 203 118     4.780558941419   100.24799987   295.24032061
 Q    266 204 203     2.929197422856    75.61940741   163.67076411
 Q    266 204 203     1.588381983169    54.71752241   150.96069824
 Q    255 254 210     4.301524784533   139.39783557    84.65019715
 Q    269 255 254     2.761328972015    64.08222144   116.66221555
 Q    269 255 254     1.501945962023    53.44618852    88.28509367
 Q    230  54  53     3.754567690119    48.15993603    79.48164428
 Q    272 230  54     2.939359509357   166.41974557   222.00979474
 Q    273 272 230     1.596007695944    23.77461236   330.91548078
 Q     72  71  27     4.754079249097   151.20326553   263.75607330
 Q    275  72  71     2.835722809886    89.79814351   357.44234952
 Q    275  72  71     1.552913423467    73.64047584    19.56818862
 Q    229 228 227     3.940520806896   112.49070518   159.79682105
 Q    278 229 228     2.770495770204   122.12538944   265.45466796
 Q    278 229 228     1.510362947556   148.04050885   276.72902736
 Q    214 212 213     3.599072598757   113.05912800   150.92102670
 Q    281 214 212     2.947851630138   161.95874200   167.22321149
 Q    282 281 214     1.598355342757    23.81193766   154.90259044
 Q     48  47  23     4.499334349856   140.45818242    31.15557539
 Q    284  48  47     2.867530984917    80.70581858   198.23320194
 Q    285 284  48     1.569496907061    26.97270225   335.54459448
 Q    260 140  77     6.254650945355    77.93601900   326.04663333
 Q    287 260 140     2.991263966334    45.89368282   149.28133273
 Q    288 287 260     1.623955479690    23.48589865   147.09673623
 Q    215  59  17     5.347691242177    76.11701599   274.42058092
 Q    290 215  59     2.848914919156    49.91410759   329.28019024
 Q    290 215  59     1.554866846727    55.67100432   295.96692452
 Q    284  48  47     4.672708505193    77.15639977    34.09322904
 Q    293 284  48     2.833329103375    68.19341595   208.50899102
 Q    293 284  48     1.569838163866    53.92002293   234.24111293
 Q     73  71  27     4.085656077952   155.18925261    16.26144879
 Q    296  73  71     2.993054177737    98.82238960   211.24133708
 Q    297 296  73     1.603597145972    22.97763655    28.87587611
 Q    180 179  69     5.100790562836   159.58199461   170.83458192
 Q    299 180 179     2.921934610873    76.38287830   168.66014266
 Q    299 180 179     1.600922624895    53.50573808   178.44149231
 Q    132 131  64     4.863943626229   131.20517439    60.60824035
 Q    302 132 131     2.777640299369    50.60105705   255.32348564
 Q    303 302 132     1.521552282878    25.33102414   297.29698385
 Q    161  67  65     4.067215725365   139.17551711    95.19514400
 Q    305 161  67     2.767400531434   129.14164231   106.08895111
 Q    305 161  67     1.559796938692   134.10917644    68.75375513
 Q    135 134 112     4.405859095868   155.55307823   102.47816011
 Q    308 135 134     3.046212737465    70.73677534   259.43538507
 Q    309 308 135     1.635896086859    22.14754045   313.80771472
 Q    129 128  36     5.538767633989    99.68625173    21.67007761
 Q    311 129 128     2.891033951322   135.27553913   200.21016481
 Q    311 129 128     1.573019657329   119.77283188   222.58095467
 Q    160 159 158     6.782984996228    97.26503493    96.42596742
 Q    314 160 159     2.934617525220    54.12660731    16.51541045
 Q    315 314 160     1.586244716688    24.15534993   194.48447918
 Q    269 255 254     3.927403780500   107.16549716   245.97021996
 Q    317 269 255     2.916184812477    62.39339072   145.75122969
 Q    318 317 269     1.594664631726    24.31644709    85.23107847
 Q    194 193 192     5.049247801776    56.96542888   203.17952009
 Q    320 194 193     2.831437905632    60.08807984   327.30865097
 Q    320 194 193     1.556588419699    41.13669494   305.06066154
 Q     48  47  23     7.529888792513    86.13436979   132.15471565
 Q    323  48  47     2.801260060411    33.18065458   167.07267523
 Q    324 323  48     1.544265882005    26.45746306    91.44678171
 Q    129 128  36     6.424207304772   119.27262505   272.93258514
 Q    326 129 128     2.744270155403    51.67555367   163.70239779
 Q    327 326 129     1.543803319203    27.32432486   108.36178126
 Q     85  83  39     4.161990427950   150.95470567    70.22848652
 Q    329  85  83     2.944215149091    78.25304894   201.36723940
 Q    330 329  85     1.622415455181    25.13129210   318.60702609
 Q    316 315 314     3.793645805452   119.69983439   194.80494796
 Q    332 316 315     2.903605866998   140.65381257   353.60405646
 Q    332 316 315     1.586807434331   153.23452814   313.90542003
 Q     70  68  19     4.269652094734   171.91580753    14.62470275
 Q    335  70  68     2.791298857919    94.10496348    14.04189389
 Q    336 335  70     1.556244257462    27.17019083    64.81749428
 Q    131  64  62     5.492767843860   106.10745962   146.13924500
 Q    338 131  64     3.012498486611    94.49938510   337.05275283
 Q    338 131  64     1.588943943909   102.70468106   314.70709835
 Q    232 231 230     4.468393206968   104.90917110   110.21367045
 Q    341 232 231     2.799984963591    80.36158529   316.16984591
 Q    341 232 231     1.536267153455   105.24307992   321.60075758
 Q    323  48  47     4.929759102287   117.00467307    48.31762237
 Q    344 323  48     2.842514970059    63.31527638   250.38851611
 Q    344 323  48     1.593880654966    35.92851174   253.21833023
 Q    302 132 131     5.035118456976   100.22075082    20.02103054
 Q    347 302 132     2.948093902719    82.40494968   159.12269477
 Q    347 302 132     1.568927980770    65.55590314   141.27839718
 Q    280 278 229     3.650694614533    80.56171317   104.14873773
 Q    350 280 278     2.643861259477   116.48364651   293.02855841
 Q    351 350 280     1.522842579152    30.00988701   151.22609659
 Q    191  73  71     5.298449707229    91.22010810   293.97044445
 Q    353 191  73     2.635744597078   167.04121659   197.63715991
 Q    354 353 191     1.493840162728    28.13468489   249.13771811
 Q    160 159 158     4.182233337618    96.34700724   199.55129675
 Q    356 160 159     2.868589332707   121.26923613    89.86403099
 Q    357 356 160     1.561741752089    24.29773819   197.14946744
 Q    149 126 125     4.578171140312   127.36709877    70.86594211
 Q    359 149 126     2.962835068286    75.90388081   137.92028472
 Q    360 359 149     1.598355342757    22.35002526   321.82026501
 Q    324 323  48     5.893370829482   122.37502026   175.17846315
 Q    362 324 323     2.944882173447    54.51015525   210.11455810
 Q    362 324 323     1.539981874679    74.58123817   225.62906149
 Q    170 114 113     4.486816360034   122.11061851   132.57065532
 Q    365 170 114     2.957406305889    97.34126247    21.69375548
 Q    366 365 170     1.581058317349    24.44428776   301.74191232
 Q     45  44  21     5.448477318011   157.20221258   309.87627475
 Q    368  45  44     2.850105478720   117.10840929    35.12206453
 Q    369 368  45     1.566764176769    25.39753326   203.53730514
 Q    346 344 323     4.354783570458   113.84309239    81.46378281
 Q    371 346 344     2.913857205501   153.39868606   242.89072269
 Q    372 371 346     1.562998871261    23.45173661   237.50474530
 Q    241 240 239     3.666701800805   110.10894743   209.45599667
 Q    374 241 240     2.920895592101   154.53277546   189.28222212
 Q    375 374 241     1.593656590770    25.01847020   175.19259842
 Q    249 248 101     5.258772042199    98.21105636   105.54071893
 Q    377 249 248     2.820317335318   108.68725370   282.66366585
 Q    377 249 248     1.549805867088   114.79181317   311.88438808
 Q    319 318 317     7.000893379693    95.54715990   142.71316043
 Q    380 319 318     3.005139918132     8.28772306   169.59914575
 Q    380 319 318     1.619551524518    33.02055449   178.44308019
 Q    169 167 168     4.012765700331   111.11045212   239.05352221
 Q    383 169 167     2.798326469105   131.55903861   296.29363762
 Q    383 169 167     1.542762045815   157.40319054   312.26229769
 Q    326 129 128     4.987087159103   106.05846255    98.26848486
 Q    386 326 129     2.880453453637   110.50981301   270.12914128
 Q    387 386 326     1.550266638874    24.60689534   322.14320042
 Q    241 240 239     3.763450205940   124.94018254   123.70730534
 Q    389 241 240     2.978102867488   136.43588716   225.40035758
 Q    390 389 241     1.584893379185    25.85734054   185.13194249
 Q    382 380 319     6.027485833427   129.53324312   145.40903730
 Q    392 382 380     2.788226712964    85.28308840   134.95058451
 Q    393 392 382     1.529978109821    26.93435755   189.82826852
 Q    229 228 227     4.108361968788   103.09508346   256.76033538
 Q    395 229 228     3.112832696187   163.26443580    41.59927991
 Q    395 229 228     1.645364479772   166.13884696   311.66363954
 Q    100  98  57     4.445758955164   153.87035381   212.04012261
 Q    398 100  98     2.974143181028    72.34744418    85.02033752
 Q    399 398 100     1.564254980146    24.03785875    41.70699979
 Q    293 284  48     4.025471527757   131.62770532    94.05746961
 Q    401 293 284     3.002286597948    76.06176894   272.25831638
 Q    402 401 293     1.616461616915    22.67051405   285.31176525
 Q    370 369 368     3.851195098684   115.69473393   252.78508422
 Q    404 370 369     2.980260479025   134.10756396    58.91734498
 Q    404 370 369     1.619110470173   155.52357295    75.80901329
 Q    251 122  64     5.245275218406   127.88698312   158.51094800
 Q    407 251 122     2.923767272681    78.02561781   327.77492414
 Q    407 251 122     1.570179346505    52.38716694   331.39890230
 Q    172 171 170     3.907348666448    93.46831073   152.92854726
 Q    410 172 171     3.033348928401   143.78543239   124.39188722
 Q    411 410 172     1.626152984727    23.18903204   181.62180274
 Q     74   8   7     3.535353873983    88.48525384    93.16628198
 Q    413  74   8     3.005199333495   150.60042351   173.69834863
 Q    414 413  74     1.631962062519    23.05205647   144.93125962
 Q    215  59  17     3.997831648894    91.84872970   139.64929921
 Q    416 215  59     3.085176863830   105.70653826    47.87615029
 Q    416 215  59     1.646232402543   126.58359583    50.62802732
 Q    396 395 229     3.732053627460   117.75556745     1.02853317
 Q    419 396 395     2.808644206454   101.07011582   127.53417006
 Q    419 396 395     1.532193864943    84.91234104   148.47004241
 Q    256 255 254     3.511282021339   104.05867666   221.82010117
 Q    422 256 255     2.920528791338   156.14904701   282.89930826
 Q    422 256 255     1.584217278175   161.40748418   357.60271595
 Q     77  13  10     3.502371739023   115.01281250   316.73619589
 Q    425  77  13     3.029520391058   153.00432526    75.88338126
 Q    426 425  77     1.616903393806    23.43018119   190.42421996
 Q    385 383 169     3.914379644344   130.14587782   183.20802974
 Q    428 385 383     2.969817501843   118.12197146   289.57540439
 Q    429 428 385     1.614693300655    25.37299081   179.63345318
 Q    335  70  68     4.994993379968    71.99991349   224.71728243
 Q    431 335  70     2.869025009498    63.13250035   141.24398985
 Q    432 431 335     1.602371877942    26.55007171   332.03059169
 Q     65  31  29     3.332407597961   113.58434189   256.04452602
 Q    434  65  31     3.132274509000   134.00146858   200.27634944
 Q    435 434  65     1.688954295162    23.18340523   179.07210831
 Q    382 380 319     4.200551330398    83.01410714   112.16812106
 Q    437 382 380     3.045333388088   129.04080139   105.63760659
 Q    437 382 380     1.629224512260   151.82260197   100.21511583
 Q    333 332 316     4.462555355971   100.05969746   156.69292458
 Q    440 333 332     2.838743554082   134.27587815   213.80921270
 Q    440 333 332     1.574494594040   145.26859157   174.81512969
 Q    349 347 302     3.834374934738   110.41057458   262.56364454
 Q    443 349 347     3.037349002418   134.21302228    30.26686016
 Q    444 443 349     1.599360422199    21.96322549   199.14314277
 Q    283 282 281     3.636728725109   106.41540999   145.63993627
 Q    446 283 282     2.656191417485   138.20200078   250.33137218
 Q    447 446 283     1.534988141790    30.67310267   207.38914013
 Q    387 386 326     5.924766102798    95.88381930    62.23526865
 Q    449 387 386     2.944639636618    90.04339291    56.38810455
 Q    449 387 386     1.582864209790    97.90114534    79.52108402
 Q    250 249 248     3.710269253509    92.79188396   143.01937696
 Q    452 250 249     3.087028294115   116.80343128   291.18436480
 Q    452 250 249     1.663066365188   136.26108507   306.26186704
 Q    139 138 137     4.194596115391   120.58144439   220.52272034
 Q    455 139 138     2.926392086461   167.82134835   264.21825063
 Q    455 139 138     1.568472691155   168.50736746    40.58917012
 Q    358 357 356     4.071384147048    89.26952276   175.45687340
 Q    458 358 357     2.951483630731   158.38171985    50.77445738
 Q    459 458 358     1.589842667931    23.65489539   155.39233829
 Q    289 288 287     3.760982307232   131.64360088   126.00754488
 Q    461 289 288     2.852672887970   160.83076848   324.46177516
 Q    461 289 288     1.586244716688   170.11428731   192.12550695
 Q    401 293 284     3.870987634207   134.98882567   111.40047696
 Q    464 401 293     2.856050832182    72.94309367   242.12593723
 Q    464 401 293     1.573927474260    69.91872248   269.20897596
 Q    143 129 128     5.283161937876   147.01622909   312.06551605
 Q    467 143 129     2.906064570912    75.65780096    41.84868726
 Q    467 143 129     1.576081443793    65.92984643    67.42130584
 Q    151 149 126     3.987456481031   148.91088232    93.58451339
 Q    470 151 149     2.838366136869   135.17795173   299.64942068
 Q    470 151 149     1.526589967357   160.49800681   303.95180538
 Q    311 129 128     4.098092353261    56.44937996    51.87643182
 Q    473 311 129     2.835911700664    64.57943826   203.51863299
 Q    473 311 129     1.544612713202    68.52255894   174.35065992
 Q     81  80  35     5.186566734664   170.57123176   151.06630481
 Q    476  81  80     2.888315187494    63.68265491    30.28417084
 Q    477 476  81     1.591077584570    25.09567357    45.21341418
 Q    315 314 160     4.164349310406    99.80535278   266.10908943
 Q    479 315 314     2.891589747193   112.81293769   220.55457619
 Q    480 479 315     1.564254980146    26.22926383   230.66544733
 Q    397 395 396     4.191870913583    89.63214639   134.95415812
 Q    482 397 395     2.792066365983   146.99358931    42.99092500
 Q    483 482 397     1.563113104689    28.19700990   223.89561568
 Q    196 194 193     3.838796198853    89.44447796    64.54912992
 Q    485 196 194     2.818290699047   161.39142127   249.33638279
 Q    485 196 194     1.550727273749   172.03315869    90.83621504
 Q    449 387 386     4.968686215199   127.58007998   234.39660500
 Q    488 449 387     2.832635810811   134.85855574   231.06807178
 Q    488 449 387     1.531611082272   159.44714890   213.16851445
 Q    398 100  98     4.608569003729    89.92709936   319.11975391
 Q    491 398 100     2.974503370341    74.95557864   197.25634128
 Q    492 491 398     1.612480178315    24.20794119     4.08900974
 Q    445 444 443     4.078176109265    98.59926709   116.76227441
 Q    494 445 444     2.824871950884   143.51917341   295.66314553
 Q    495 494 445     1.560712446879    26.26815658   175.44113943
 Q    451 449 387     3.781955326106   113.56563688   121.78358108
 Q    497 451 449     3.140415550090   162.77465590   244.23292659
 Q    497 451 449     1.684508278023   166.47309180   151.11901873
 Q    107  87  86     4.701963691464    97.58944887   193.13555619
 Q    500 107  87     3.047736342030    91.83359266    23.21909386
 Q    501 500 107     1.635459440358    21.57442574   351.75095579
 Q    361 360 359     3.555799804215    96.44690220   213.10734596
 Q    503 361 360     2.781430372193   115.06259506   335.63956439
 Q    504 503 361     1.560826847644    27.37070521   173.87828337
 Q    214 212 213     3.833955813748   102.42166763   234.59709169
 Q    506 214 212     2.912508793352   157.21933457   129.03989259
 Q    506 214 212     1.569496907061   171.15502334    24.47019453
 Q     95  76  74     3.442051988289    61.05179706   227.76091743
 Q    509  95  76     2.924194728503   141.95218517   127.02065276
 Q    510 509  95     1.564939705493    22.44358085   158.22255678
 Q     62  14  13     3.310420493854   116.43809666   288.55228915
 Q    512  62  14     2.794814872394   135.17567392   337.38839612
 Q    513 512  62     1.538589905240    26.32127272   131.52343416
 Q    351 350 280     5.085610804753   127.14241054   283.22904931
 Q    515 351 350     2.758352913122    73.40373247   119.57503439
 Q    515 351 350     1.527174666129    56.88122163   145.11349323
 Q    376 375 374     3.792704360677    93.25147934   245.15518586
 Q    518 376 375     2.832824907428   160.91070749   317.71137592
 Q    519 518 376     1.558422667994    25.45943680   149.57024532
 Q    149 126 125     4.113009659677    65.71096458   350.89784056
 Q    521 149 126     2.819050858387   110.19363781   129.84035377
 Q    522 521 149     1.559338983034    26.47212232   218.85006107
 Q    500 107  87     4.906487496058    88.36435026   166.07138400
 Q    524 500 107     2.865537740443    51.07509570   214.45261306
 Q    524 500 107     1.562884629484    42.75930334   181.09546448
 Q    330 329  85     4.630908745712   103.88307091   146.46914596
 Q    527 330 329     2.795325924261    65.20851462   233.18663524
 Q    527 330 329     1.552913423467    48.27099508   207.55463586
 Q    340 338 131     3.760792401791   114.40474774   278.69600992
 Q    530 340 338     3.021848764687   145.81606080   181.07391000
 Q    531 530 340     1.628237867442    22.25321257   148.07086980
 Q    495 494 445     3.837865829678    94.60042043   243.62884065
 Q    533 495 494     2.925659817181   173.60880179    85.85304984
 Q    534 533 495     1.587932271387    23.24937839    21.73420968
 Q    260 140  77     4.441017239559   119.10531967    46.55141344
 Q    536 260 140     2.911282422169    88.90956693   213.60475046
 Q    536 260 140     1.602037551296    61.61608226   210.53798055
 Q    301 299 180     3.869372886809    85.52648827    95.64756330
 Q    539 301 299     3.057270869218   134.02726119   276.79851497
 Q    540 539 301     1.602371877942    21.45121575   224.39874309
 Q    478 477 476     4.092380723512    94.90489462   157.16489480
 Q    542 478 477     2.990368458734   138.36127129   118.19018484
 Q    543 542 478     1.611150845708    24.45721318   169.85147212
 Q    249 248 101     4.165163886610   143.27346296   169.66596177
 Q    545 249 248     2.934982565237    79.43257742   346.07221330
 Q    546 545 249     1.599695308349    24.53956245   259.99635910
 Q    540 539 301     4.663107445308    81.73912823    41.67746282
 Q    548 540 539     2.919305789278    96.07607635   229.72571815
 Q    549 548 540     1.566536234063    25.83817035   342.76678769
 Q    487 485 486     3.831486726848   119.95994789   207.00098852
 Q    551 487 485     2.849792221794   119.39796478   144.84759516
 Q    552 551 487     1.542762045815    25.87861071   205.30344317
 Q    505 504 503     3.984992889753   103.84524485   228.70240719
 Q    554 505 504     2.833140040410   130.74707817   225.14247599
 Q    554 505 504     1.526005044554   152.08901245   248.95515530
 Q    246 245 243     4.978451131560   136.38873969   202.35296364
 Q    557 246 245     2.906617492668    61.41330497   201.77851384
 Q    558 557 246     1.601034152474    25.22223544    47.23596779
 Q     87  86  19     4.262662574833   142.60067212   229.61525742
 Q    560  87  86     2.902314213633    91.85262998   178.78107974
 Q    560  87  86     1.568472691155    71.40860601   189.74815581
 Q    400 399 398     3.414814079543    97.29750131   108.32172755
 Q    563 400 399     3.039934480853   145.64043702   310.75309004
 Q    564 563 400     1.638186571551    22.51970508   120.32411552
 Q    287 260 140     4.139276760217   104.96479954    21.30332375
 Q    566 287 260     2.811884547637    78.23257136   323.73073267
 Q    567 566 287     1.533358765792    25.18539040   311.14717640
 Q     66  65  31     5.455551309069   153.84441555   226.85316276
 Q    569  66  65     2.861484688113    52.96956055   186.39027405
 Q    569  66  65     1.570406760417    27.74471017   193.57118806
 Q    199 198 197     4.341848846103   107.30557062   126.20874595
 Q    572 199 198     2.921506824365   118.99839495   169.94568240
 Q    572 199 198     1.551072660131   142.32307684   178.26461486
 Q    558 557 246     5.612741120546    97.99873468   292.46461467
 Q    575 558 557     2.913673367862   169.87626418    78.71722618
 Q    576 575 558     1.591077584570    24.43524806   208.30022084
 Q    557 246 245     3.919940687225   118.31539081    42.29519781
 Q    578 557 246     2.843896569445    88.30752930   141.52581112
 Q    578 557 246     1.563113104689    72.30934215   121.62243627
 Q    325 324 323     3.878867163659   137.47533483   139.56078908
 Q    581 325 324     2.953842036303   147.96919041   286.89507940
 Q    582 581 325     1.608932850650    23.37712399   175.31558212
 Q    427 426 425     3.470568349770   101.95107678   190.86711813
 Q    584 427 426     3.020489448327   145.25910814   181.24846943
 Q    585 584 427     1.644170337875    23.55518664   184.15328587
 Q    484 483 482     3.425412064924   130.61289255   130.52198256
 Q    587 484 483     2.826451697986   146.98145816    51.77283171
 Q    588 587 484     1.554292565323    26.23262746   197.87825992
 Q    265 264 263     4.016457195601   142.61147289   179.93821524
 Q    590 265 264     2.902314213633   138.51550237   177.50317460
 Q    591 590 265     1.600811089546    25.11771763   128.65840352
 Q    499 497 498     4.031322249207    94.64209006   113.75658893
 Q    593 499 497     2.931817375105   125.32064482   241.85138069
 Q    593 499 497     1.593768626805   145.03313443   262.86509065
 Q    154 153 152     3.843258835806    92.92313024   165.26781138
 Q    596 154 153     2.803553773259   170.73686158   116.45482317
 Q    597 596 154     1.558078910922    27.89298279   163.38595745
 Q    329  85  83     4.603529560993   132.60080007   310.68089806
 Q    599 329  85     2.834715179825    81.28176536    94.26018590
 Q    599 329  85     1.564825605408    61.36569848    77.13658282
 Q    463 461 462     3.900396571543    99.61233774   155.12895731
 Q    602 463 461     2.886769294584   156.75262825   197.89703137
 Q    602 463 461     1.579476467711   173.60352691    94.67152130
 Q    307 305 161     3.737312669781    87.92520461   231.55191984
 Q    605 307 305     3.047443400311   111.94889144   331.30656702
 Q    605 307 305     1.664783300852   133.64932017   344.97286972
 Q    535 534 533     3.908445235239   102.84594559   178.49927032
 Q    608 535 534     2.738603735765   156.92854541   106.91973691
 Q    609 608 535     1.529277730700    27.02771721   144.31987578
 Q    532 531 530     3.918665080069    97.61597892   119.92031175
 Q    611 532 531     3.067008632357   123.84840458   172.60024023
 Q    611 532 531     1.639929555496   141.88790624   154.60466544
 Q    127 125 123     4.134788147307    94.69433927   295.47427072
 Q    614 127 125     2.811376505797   130.72797350    94.29965414
 Q    615 614 127     1.526940813487    26.13530788   127.82298896
 Q    449 387 386     4.952308477258    69.68557047   254.64466335
 Q    617 449 387     2.854112130758    55.85865776   305.17756123
 Q    617 449 387     1.554407438577    52.69961815   272.81443134
 Q    538 536 260     3.559814709580    91.62905090   262.79740322
 Q    620 538 536     2.961388371389   151.75240453   266.35752356
 Q    621 620 538     1.619000187813    24.13813909   181.88226873
 Q    607 605 307     3.569131907476   101.41831891    80.68935843
 Q    623 607 605     2.833644180285   138.68581137   315.54830402
 Q    624 623 607     1.577440330187    26.74414409   248.62699886

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

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

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

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

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

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



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


Reading SHARK input file final041.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   2692
Number of shells                            ...   1076
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            ...   2392
   # of shells in Aux-J                     ...    840
   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 = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    225059
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    267323
          la=0 lb=0:  59322 shell pairs
          la=1 lb=0:  64964 shell pairs
          la=1 lb=1:  17719 shell pairs
          la=2 lb=0:  33495 shell pairs
          la=2 lb=1:  19067 shell pairs
          la=2 lb=2:   4998 shell pairs
          la=3 lb=0:  13090 shell pairs
          la=3 lb=1:   7660 shell pairs
          la=3 lb=2:   3924 shell pairs
          la=3 lb=3:    820 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4807.104304195481 Eh

SHARK setup successfully completed in   7.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 319.8 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       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final041.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4807.1043041955 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.771e-06
Time for diagonalization                   ...    0.999 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.174 sec
Total time needed                          ...    2.214 sec

Time for model grid setup =    1.905 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 (   2.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    329.977503708
     EX              =   -285.901825423
     EC              =    -11.255011617
     EX+EC           =   -297.156837040
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.9 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                  ...   426369
Total number of batches                      ...     6845
Average number of points per batch           ...       62
Average number of grid points per atom       ...      682
Time for grid setup =    6.625 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                  ...    54285
Total number of batches                      ...     1077
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                  ...   118521
Total number of batches                      ...     2040
Average number of points per batch           ...       58
Average number of grid points per atom       ...      190
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                  ...   253262
Total number of batches                      ...     4144
Average number of points per batch           ...       61
Average number of grid points per atom       ...      405
UseSFitting                                  ... on

Time for X-Grid setup             =   11.896 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.200 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2616.0362887504   0.000000000000 1.06937392  0.00103446  0.3992295 0.7000
  1  -2617.5465618710  -1.510273120577 0.76662518  0.00073647  0.1537795 0.7000
                               ***Turning on DIIS***
  2  -2618.0231367273  -0.476574856274 0.45490604  0.00061030  0.0366601 0.0000
  3  -2618.8912416574  -0.868104930062 0.67449905  0.00062453  0.0885704 0.0000
  4  -2619.0526869386  -0.161445281220 0.14880400  0.00014654  0.0171250 0.0000
  5  -2619.0577943790  -0.005107440448 0.04242640  0.00004194  0.0043563 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  -2619.05813153  -0.0003371516  0.000231  0.000231  0.003627  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2619.05821036  -0.0000788273  0.000085  0.000204  0.009614  0.000031
  8  -2619.05821229  -0.0000019355  0.000089  0.000115  0.004351  0.000007
  9  -2619.05821813  -0.0000058331  0.000018  0.000051  0.002154  0.000007
 10  -2619.05821821  -0.0000000883  0.000018  0.000016  0.001484  0.000001
 11  -2619.05821829  -0.0000000748  0.000003  0.000011  0.001032  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.094291062 Eh
New exchange energy                            =    -58.094333002 Eh
Exchange energy change after final integration =     -0.000041940 Eh
Total energy after final integration           =  -2619.058260250 Eh
Final COS-X integration done in                =    75.525 sec

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

Total Energy       :        -2619.05826025 Eh          -71268.19847 eV

Components:
Nuclear Repulsion  :         4807.10430420 Eh          130807.95827 eV
Electronic Energy  :        -7426.16256445 Eh         -202076.15673 eV
One Electron Energy:       -13294.78716335 Eh         -361769.55072 eV
Two Electron Energy:         5868.62459891 Eh          159693.39399 eV
Max COSX asymmetry :            0.00001149 Eh               0.00031 eV

Virial components:
Potential Energy   :        -5054.11685176 Eh         -137529.51140 eV
Kinetic Energy     :         2435.05859151 Eh           66261.31294 eV
Virial Ratio       :            2.07556273


DFT components:
N(Alpha)           :      165.000414055930 electrons
N(Beta)            :      165.000414055930 electrons
N(Total)           :      330.000828111860 electrons
E(X)               :     -231.409886118325 Eh       
E(C)               :      -13.359815092797 Eh       
E(XC)              :     -244.769701211122 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.0450e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.8834e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6326e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7063e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0300e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final041.orca.gbw) ****
             **** DENSITY final041.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final041.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final041.orca.gbw) ****
             **** DENSITY final041.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.204838      -522.5902 
   1   2.0000     -19.196565      -522.3651 
   2   2.0000     -19.196235      -522.3561 
   3   2.0000     -19.188347      -522.1415 
   4   2.0000     -19.185283      -522.0581 
   5   2.0000     -19.183618      -522.0128 
   6   2.0000     -19.164875      -521.5028 
   7   2.0000     -19.161848      -521.4204 
   8   2.0000     -19.157452      -521.3008 
   9   2.0000     -19.154717      -521.2264 
  10   2.0000     -19.154366      -521.2168 
  11   2.0000     -19.151158      -521.1295 
  12   2.0000     -19.150157      -521.1023 
  13   2.0000     -19.148984      -521.0704 
  14   2.0000     -19.146009      -520.9894 
  15   2.0000     -19.143598      -520.9238 
  16   2.0000     -19.141375      -520.8633 
  17   2.0000     -19.141334      -520.8622 
  18   2.0000     -19.138984      -520.7982 
  19   2.0000     -19.137755      -520.7648 
  20   2.0000     -19.136709      -520.7363 
  21   2.0000     -19.136674      -520.7354 
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 922   0.0000       1.648740        44.8645 
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 947   0.0000       1.748652        47.5833 
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 1349   0.0000       2.998953        81.6057 
 1350   0.0000       3.005810        81.7922 
 1351   0.0000       3.032245        82.5116 
 1352   0.0000       3.038256        82.6752 
 1353   0.0000       3.055178        83.1356 
 1354   0.0000       3.082514        83.8795 
 1355   0.0000       3.089923        84.0811 
 1356   0.0000       3.104013        84.4645 
 1357   0.0000       3.117412        84.8291 
 1358   0.0000       3.149371        85.6988 
 1359   0.0000       3.153159        85.8018 
 1360   0.0000       3.160852        86.0112 
 1361   0.0000       3.165173        86.1287 
 1362   0.0000       3.176411        86.4345 
 1363   0.0000       3.197009        86.9950 
 1364   0.0000       3.201368        87.1137 
 1365   0.0000       3.206560        87.2549 
 1366   0.0000       3.215618        87.5014 
 1367   0.0000       3.228045        87.8396 
 1368   0.0000       3.233256        87.9814 
 1369   0.0000       3.240281        88.1725 
 1370   0.0000       3.249274        88.4172 
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 1373   0.0000       3.260200        88.7146 
 1374   0.0000       3.261417        88.7477 
 1375   0.0000       3.267287        88.9074 
 1376   0.0000       3.272274        89.0431 
 1377   0.0000       3.276238        89.1510 
 1378   0.0000       3.281942        89.3062 
 1379   0.0000       3.285388        89.3999 
 1380   0.0000       3.286370        89.4267 
 1381   0.0000       3.290570        89.5410 
 1382   0.0000       3.294761        89.6550 
 1383   0.0000       3.299223        89.7764 
 1384   0.0000       3.300322        89.8063 
 1385   0.0000       3.304058        89.9080 
 1386   0.0000       3.307967        90.0143 
 1387   0.0000       3.309201        90.0479 
 1388   0.0000       3.312092        90.1266 
 1389   0.0000       3.312915        90.1490 
 1390   0.0000       3.317078        90.2623 
 1391   0.0000       3.320017        90.3423 
 1392   0.0000       3.325073        90.4798 
 1393   0.0000       3.328255        90.5664 
 1394   0.0000       3.329946        90.6124 
 1395   0.0000       3.331711        90.6605 
 1396   0.0000       3.338070        90.8335 
 1397   0.0000       3.346322        91.0581 
 1398   0.0000       3.347519        91.0906 
 1399   0.0000       3.351108        91.1883 
 1400   0.0000       3.353209        91.2455 
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 1422   0.0000       3.430026        93.3357 
 1423   0.0000       3.432803        93.4113 
 1424   0.0000       3.433304        93.4249 
 1425   0.0000       3.434328        93.4528 
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 1427   0.0000       3.442443        93.6736 
 1428   0.0000       3.447721        93.8173 
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 1436   0.0000       3.473036        94.5061 
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 1440   0.0000       3.482505        94.7638 
 1441   0.0000       3.483644        94.7948 
 1442   0.0000       3.487114        94.8892 
 1443   0.0000       3.490181        94.9726 
 1444   0.0000       3.493172        95.0540 
 1445   0.0000       3.496981        95.1577 
 1446   0.0000       3.499837        95.2354 
 1447   0.0000       3.503666        95.3396 
 1448   0.0000       3.504439        95.3606 
 1449   0.0000       3.506852        95.4263 
 1450   0.0000       3.511884        95.5632 
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 1452   0.0000       3.520051        95.7854 
 1453   0.0000       3.525037        95.9211 
 1454   0.0000       3.527313        95.9831 
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 1469   0.0000       3.574349        97.2630 
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 1474   0.0000       3.593886        97.7946 
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 1480   0.0000       3.616753        98.4168 
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 1483   0.0000       3.622947        98.5854 
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 1487   0.0000       3.633150        98.8630 
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 1489   0.0000       3.639077        99.0243 
 1490   0.0000       3.640255        99.0564 
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 1494   0.0000       3.649608        99.3109 
 1495   0.0000       3.654235        99.4368 
 1496   0.0000       3.655105        99.4605 
 1497   0.0000       3.656701        99.5039 
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 1500   0.0000       3.664653        99.7203 
 1501   0.0000       3.665972        99.7562 
 1502   0.0000       3.672008        99.9204 
 1503   0.0000       3.673095        99.9500 
 1504   0.0000       3.674641        99.9921 
 1505   0.0000       3.676196       100.0344 
 1506   0.0000       3.677677       100.0747 
 1507   0.0000       3.680246       100.1446 
 1508   0.0000       3.688685       100.3742 
 1509   0.0000       3.690632       100.4272 
 1510   0.0000       3.692395       100.4752 
 1511   0.0000       3.693458       100.5041 
 1512   0.0000       3.695548       100.5610 
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 1514   0.0000       3.704412       100.8022 
 1515   0.0000       3.709992       100.9540 
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 1517   0.0000       3.712994       101.0357 
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 1520   0.0000       3.722228       101.2870 
 1521   0.0000       3.723135       101.3116 
 1522   0.0000       3.728108       101.4470 
 1523   0.0000       3.730710       101.5178 
 1524   0.0000       3.731410       101.5368 
 1525   0.0000       3.734282       101.6150 
 1526   0.0000       3.738059       101.7178 
 1527   0.0000       3.740435       101.7824 
 1528   0.0000       3.742592       101.8411 
 1529   0.0000       3.748616       102.0050 
 1530   0.0000       3.754158       102.1558 
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 1532   0.0000       3.758798       102.2821 
 1533   0.0000       3.763881       102.4204 
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 1535   0.0000       3.768271       102.5399 
 1536   0.0000       3.770602       102.6033 
 1537   0.0000       3.773904       102.6932 
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 1540   0.0000       3.781217       102.8921 
 1541   0.0000       3.784304       102.9761 
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 1543   0.0000       3.791637       103.1757 
 1544   0.0000       3.795607       103.2837 
 1545   0.0000       3.797499       103.3352 
 1546   0.0000       3.801890       103.4547 
 1547   0.0000       3.804643       103.5296 
 1548   0.0000       3.805360       103.5491 
 1549   0.0000       3.808730       103.6408 
 1550   0.0000       3.813389       103.7676 
 1551   0.0000       3.814406       103.7953 
 1552   0.0000       3.817524       103.8801 
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 1555   0.0000       3.834750       104.3489 
 1556   0.0000       3.838490       104.4506 
 1557   0.0000       3.840420       104.5031 
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 1559   0.0000       3.844440       104.6125 
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 1561   0.0000       3.851772       104.8120 
 1562   0.0000       3.858434       104.9933 
 1563   0.0000       3.859740       105.0289 
 1564   0.0000       3.860931       105.0613 
 1565   0.0000       3.864519       105.1589 
 1566   0.0000       3.867871       105.2501 
 1567   0.0000       3.869229       105.2871 
 1568   0.0000       3.870653       105.3258 
 1569   0.0000       3.873687       105.4084 
 1570   0.0000       3.874382       105.4273 
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 1573   0.0000       3.880445       105.5923 
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 1576   0.0000       3.887143       105.7745 
 1577   0.0000       3.887578       105.7864 
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 1579   0.0000       3.894520       105.9753 
 1580   0.0000       3.897635       106.0600 
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 1586   0.0000       3.907738       106.3350 
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 1589   0.0000       3.917677       106.6054 
 1590   0.0000       3.921263       106.7030 
 1591   0.0000       3.923224       106.7563 
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 1596   0.0000       3.933073       107.0243 
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 1605   0.0000       3.953247       107.5733 
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 1607   0.0000       3.959997       107.7570 
 1608   0.0000       3.960886       107.7812 
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 1610   0.0000       3.965459       107.9056 
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 1627   0.0000       3.998529       108.8055 
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 1629   0.0000       4.003056       108.9287 
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 1632   0.0000       4.009644       109.1080 
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 1634   0.0000       4.012867       109.1956 
 1635   0.0000       4.013627       109.2163 
 1636   0.0000       4.015463       109.2663 
 1637   0.0000       4.016339       109.2902 
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 1643   0.0000       4.029872       109.6584 
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 1646   0.0000       4.037690       109.8711 
 1647   0.0000       4.042029       109.9892 
 1648   0.0000       4.043766       110.0365 
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 1705   0.0000       4.195562       114.1670 
 1706   0.0000       4.200294       114.2958 
 1707   0.0000       4.203250       114.3762 
 1708   0.0000       4.204353       114.4063 
 1709   0.0000       4.208366       114.5155 
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 1714   0.0000       4.220531       114.8465 
 1715   0.0000       4.224447       114.9530 
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 1722   0.0000       4.243135       115.4616 
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 1724   0.0000       4.248226       115.6001 
 1725   0.0000       4.249978       115.6478 
 1726   0.0000       4.251424       115.6871 
 1727   0.0000       4.255571       115.8000 
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 1740   0.0000       4.303638       117.1079 
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 1742   0.0000       4.309345       117.2632 
 1743   0.0000       4.315932       117.4425 
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 1745   0.0000       4.321486       117.5936 
 1746   0.0000       4.324601       117.6784 
 1747   0.0000       4.329345       117.8075 
 1748   0.0000       4.331688       117.8712 
 1749   0.0000       4.334468       117.9469 
 1750   0.0000       4.342762       118.1726 
 1751   0.0000       4.347467       118.3006 
 1752   0.0000       4.349530       118.3567 
 1753   0.0000       4.355581       118.5214 
 1754   0.0000       4.357532       118.5745 
 1755   0.0000       4.360113       118.6447 
 1756   0.0000       4.363290       118.7311 
 1757   0.0000       4.368317       118.8679 
 1758   0.0000       4.377080       119.1064 
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 1760   0.0000       4.386291       119.3570 
 1761   0.0000       4.390853       119.4812 
 1762   0.0000       4.394097       119.5694 
 1763   0.0000       4.397673       119.6668 
 1764   0.0000       4.400676       119.7485 
 1765   0.0000       4.405893       119.8904 
 1766   0.0000       4.411087       120.0318 
 1767   0.0000       4.414698       120.1300 
 1768   0.0000       4.417631       120.2098 
 1769   0.0000       4.422834       120.3514 
 1770   0.0000       4.426674       120.4559 
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 1772   0.0000       4.434715       120.6747 
 1773   0.0000       4.440930       120.8438 
 1774   0.0000       4.446232       120.9881 
 1775   0.0000       4.446930       121.0071 
 1776   0.0000       4.455977       121.2533 
 1777   0.0000       4.458382       121.3187 
 1778   0.0000       4.460932       121.3881 
 1779   0.0000       4.464096       121.4742 
 1780   0.0000       4.478253       121.8595 
 1781   0.0000       4.479640       121.8972 
 1782   0.0000       4.487117       122.1007 
 1783   0.0000       4.489557       122.1671 
 1784   0.0000       4.492395       122.2443 
 1785   0.0000       4.497269       122.3769 
 1786   0.0000       4.503361       122.5427 
 1787   0.0000       4.509965       122.7224 
 1788   0.0000       4.515366       122.8694 
 1789   0.0000       4.520162       122.9998 
 1790   0.0000       4.525500       123.1451 
 1791   0.0000       4.532117       123.3252 
 1792   0.0000       4.535349       123.4131 
 1793   0.0000       4.544825       123.6710 
 1794   0.0000       4.554110       123.9236 
 1795   0.0000       4.558283       124.0372 
 1796   0.0000       4.563659       124.1835 
 1797   0.0000       4.569970       124.3552 
 1798   0.0000       4.575016       124.4925 
 1799   0.0000       4.582208       124.6882 
 1800   0.0000       4.586071       124.7933 
 1801   0.0000       4.591337       124.9366 
 1802   0.0000       4.593068       124.9837 
 1803   0.0000       4.598852       125.1411 
 1804   0.0000       4.601385       125.2100 
 1805   0.0000       4.608438       125.4020 
 1806   0.0000       4.610198       125.4499 
 1807   0.0000       4.624428       125.8371 
 1808   0.0000       4.629669       125.9797 
 1809   0.0000       4.631140       126.0197 
 1810   0.0000       4.632905       126.0677 
 1811   0.0000       4.637166       126.1837 
 1812   0.0000       4.641890       126.3122 
 1813   0.0000       4.644613       126.3863 
 1814   0.0000       4.651060       126.5618 
 1815   0.0000       4.653190       126.6197 
 1816   0.0000       4.659445       126.7899 
 1817   0.0000       4.660915       126.8299 
 1818   0.0000       4.668437       127.0346 
 1819   0.0000       4.670503       127.0909 
 1820   0.0000       4.674666       127.2041 
 1821   0.0000       4.677786       127.2890 
 1822   0.0000       4.680950       127.3751 
 1823   0.0000       4.683066       127.4327 
 1824   0.0000       4.684449       127.4703 
 1825   0.0000       4.685707       127.5046 
 1826   0.0000       4.696737       127.8047 
 1827   0.0000       4.699899       127.8908 
 1828   0.0000       4.700807       127.9154 
 1829   0.0000       4.706608       128.0733 
 1830   0.0000       4.709444       128.1505 
 1831   0.0000       4.713347       128.2567 
 1832   0.0000       4.714759       128.2951 
 1833   0.0000       4.720064       128.4395 
 1834   0.0000       4.723780       128.5406 
 1835   0.0000       4.728199       128.6608 
 1836   0.0000       4.729250       128.6894 
 1837   0.0000       4.732087       128.7666 
 1838   0.0000       4.735521       128.8601 
 1839   0.0000       4.737516       128.9144 
 1840   0.0000       4.738058       128.9291 
 1841   0.0000       4.739404       128.9657 
 1842   0.0000       4.740550       128.9969 
 1843   0.0000       4.742817       129.0586 
 1844   0.0000       4.744817       129.1130 
 1845   0.0000       4.747549       129.1874 
 1846   0.0000       4.749976       129.2534 
 1847   0.0000       4.752793       129.3301 
 1848   0.0000       4.754074       129.3649 
 1849   0.0000       4.754975       129.3895 
 1850   0.0000       4.759699       129.5180 
 1851   0.0000       4.761441       129.5654 
 1852   0.0000       4.763588       129.6238 
 1853   0.0000       4.770525       129.8126 
 1854   0.0000       4.772176       129.8575 
 1855   0.0000       4.775113       129.9374 
 1856   0.0000       4.778253       130.0229 
 1857   0.0000       4.781883       130.1217 
 1858   0.0000       4.782949       130.1507 
 1859   0.0000       4.785322       130.2152 
 1860   0.0000       4.787383       130.2713 
 1861   0.0000       4.789133       130.3189 
 1862   0.0000       4.790034       130.3434 
 1863   0.0000       4.794628       130.4685 
 1864   0.0000       4.798455       130.5726 
 1865   0.0000       4.799575       130.6031 
 1866   0.0000       4.803498       130.7098 
 1867   0.0000       4.805577       130.7664 
 1868   0.0000       4.807486       130.8183 
 1869   0.0000       4.808616       130.8491 
 1870   0.0000       4.813582       130.9842 
 1871   0.0000       4.817534       131.0918 
 1872   0.0000       4.820948       131.1847 
 1873   0.0000       4.823079       131.2427 
 1874   0.0000       4.823355       131.2502 
 1875   0.0000       4.824935       131.2932 
 1876   0.0000       4.825953       131.3209 
 1877   0.0000       4.828643       131.3941 
 1878   0.0000       4.829685       131.4224 
 1879   0.0000       4.836496       131.6077 
 1880   0.0000       4.839576       131.6916 
 1881   0.0000       4.841423       131.7418 
 1882   0.0000       4.846535       131.8809 
 1883   0.0000       4.847999       131.9208 
 1884   0.0000       4.852763       132.0504 
 1885   0.0000       4.855075       132.1133 
 1886   0.0000       4.858990       132.2199 
 1887   0.0000       4.861484       132.2877 
 1888   0.0000       4.865978       132.4100 
 1889   0.0000       4.869901       132.5167 
 1890   0.0000       4.872699       132.5929 
 1891   0.0000       4.875926       132.6807 
 1892   0.0000       4.881939       132.8443 
 1893   0.0000       4.882927       132.8712 
 1894   0.0000       4.886800       132.9766 
 1895   0.0000       4.889126       133.0399 
 1896   0.0000       4.890806       133.0856 
 1897   0.0000       4.893591       133.1614 
 1898   0.0000       4.899180       133.3135 
 1899   0.0000       4.906967       133.5254 
 1900   0.0000       4.907465       133.5389 
 1901   0.0000       4.911890       133.6593 
 1902   0.0000       4.914019       133.7173 
 1903   0.0000       4.915600       133.7603 
 1904   0.0000       4.920888       133.9042 
 1905   0.0000       4.922513       133.9484 
 1906   0.0000       4.926963       134.0695 
 1907   0.0000       4.934664       134.2790 
 1908   0.0000       4.936357       134.3251 
 1909   0.0000       4.942903       134.5032 
 1910   0.0000       4.945867       134.5839 
 1911   0.0000       4.948922       134.6670 
 1912   0.0000       4.952872       134.7745 
 1913   0.0000       4.954713       134.8246 
 1914   0.0000       4.959768       134.9622 
 1915   0.0000       4.961617       135.0125 
 1916   0.0000       4.965462       135.1171 
 1917   0.0000       4.970763       135.2613 
 1918   0.0000       4.981034       135.5408 
 1919   0.0000       4.990125       135.7882 
 1920   0.0000       4.992118       135.8424 
 1921   0.0000       5.002926       136.1365 
 1922   0.0000       5.005730       136.2128 
 1923   0.0000       5.016704       136.5115 
 1924   0.0000       5.019716       136.5934 
 1925   0.0000       5.020289       136.6090 
 1926   0.0000       5.023142       136.6866 
 1927   0.0000       5.030606       136.8897 
 1928   0.0000       5.032489       136.9410 
 1929   0.0000       5.035062       137.0110 
 1930   0.0000       5.039768       137.1391 
 1931   0.0000       5.040064       137.1471 
 1932   0.0000       5.048774       137.3841 
 1933   0.0000       5.050994       137.4445 
 1934   0.0000       5.058289       137.6430 
 1935   0.0000       5.059450       137.6746 
 1936   0.0000       5.061707       137.7361 
 1937   0.0000       5.063566       137.7866 
 1938   0.0000       5.073235       138.0498 
 1939   0.0000       5.078874       138.2032 
 1940   0.0000       5.080220       138.2398 
 1941   0.0000       5.089241       138.4853 
 1942   0.0000       5.092825       138.5828 
 1943   0.0000       5.097902       138.7210 
 1944   0.0000       5.099700       138.7699 
 1945   0.0000       5.102348       138.8420 
 1946   0.0000       5.105770       138.9351 
 1947   0.0000       5.112944       139.1303 
 1948   0.0000       5.116986       139.2403 
 1949   0.0000       5.119466       139.3078 
 1950   0.0000       5.120139       139.3261 
 1951   0.0000       5.123070       139.4058 
 1952   0.0000       5.130604       139.6108 
 1953   0.0000       5.132667       139.6670 
 1954   0.0000       5.136079       139.7598 
 1955   0.0000       5.141674       139.9121 
 1956   0.0000       5.142238       139.9274 
 1957   0.0000       5.147587       140.0730 
 1958   0.0000       5.148802       140.1060 
 1959   0.0000       5.155851       140.2978 
 1960   0.0000       5.158117       140.3595 
 1961   0.0000       5.165949       140.5726 
 1962   0.0000       5.170382       140.6932 
 1963   0.0000       5.182317       141.0180 
 1964   0.0000       5.194804       141.3578 
 1965   0.0000       5.197552       141.4326 
 1966   0.0000       5.201708       141.5457 
 1967   0.0000       5.215420       141.9188 
 1968   0.0000       5.220656       142.0613 
 1969   0.0000       5.227720       142.2535 
 1970   0.0000       5.231447       142.3549 
 1971   0.0000       5.232593       142.3861 
 1972   0.0000       5.233508       142.4110 
 1973   0.0000       5.239152       142.5646 
 1974   0.0000       5.242121       142.6454 
 1975   0.0000       5.245413       142.7350 
 1976   0.0000       5.251505       142.9007 
 1977   0.0000       5.256074       143.0250 
 1978   0.0000       5.261636       143.1764 
 1979   0.0000       5.262289       143.1942 
 1980   0.0000       5.275096       143.5427 
 1981   0.0000       5.279504       143.6626 
 1982   0.0000       5.287984       143.8933 
 1983   0.0000       5.290084       143.9505 
 1984   0.0000       5.295950       144.1101 
 1985   0.0000       5.302099       144.2775 
 1986   0.0000       5.307190       144.4160 
 1987   0.0000       5.313768       144.5950 
 1988   0.0000       5.315880       144.6524 
 1989   0.0000       5.318027       144.7109 
 1990   0.0000       5.325237       144.9071 
 1991   0.0000       5.328885       145.0063 
 1992   0.0000       5.335740       145.1929 
 1993   0.0000       5.340420       145.3202 
 1994   0.0000       5.357312       145.7799 
 1995   0.0000       5.363023       145.9353 
 1996   0.0000       5.366234       146.0226 
 1997   0.0000       5.372589       146.1956 
 1998   0.0000       5.378066       146.3446 
 1999   0.0000       5.391271       146.7039 
 2000   0.0000       5.399029       146.9151 
 2001   0.0000       5.424521       147.6087 
 2002   0.0000       5.428890       147.7276 
 2003   0.0000       5.437681       147.9668 
 2004   0.0000       5.455162       148.4425 
 2005   0.0000       5.458689       148.5385 
 2006   0.0000       5.473585       148.9438 
 2007   0.0000       5.509259       149.9146 
 2008   0.0000       5.524122       150.3190 
 2009   0.0000       5.541943       150.8039 
 2010   0.0000       5.559515       151.2821 
 2011   0.0000       5.561953       151.3484 
 2012   0.0000       5.566912       151.4834 
 2013   0.0000       5.572508       151.6357 
 2014   0.0000       5.583649       151.9388 
 2015   0.0000       5.592472       152.1789 
 2016   0.0000       5.601116       152.4141 
 2017   0.0000       5.610091       152.6583 
 2018   0.0000       5.622574       152.9980 
 2019   0.0000       5.634252       153.3158 
 2020   0.0000       5.639510       153.4589 
 2021   0.0000       5.647029       153.6635 
 2022   0.0000       5.663887       154.1222 
 2023   0.0000       5.674777       154.4185 
 2024   0.0000       5.691709       154.8793 
 2025   0.0000       5.696331       155.0050 
 2026   0.0000       5.717378       155.5778 
 2027   0.0000       5.729493       155.9074 
 2028   0.0000       5.743318       156.2836 
 2029   0.0000       5.755095       156.6041 
 2030   0.0000       5.758051       156.6845 
 2031   0.0000       5.773364       157.1012 
 2032   0.0000       5.781688       157.3277 
 2033   0.0000       5.783848       157.3865 
 2034   0.0000       5.788831       157.5221 
 2035   0.0000       5.793795       157.6572 
 2036   0.0000       5.796490       157.7305 
 2037   0.0000       5.800996       157.8531 
 2038   0.0000       5.806189       157.9944 
 2039   0.0000       5.815175       158.2390 
 2040   0.0000       5.818358       158.3256 
 2041   0.0000       5.824603       158.4955 
 2042   0.0000       5.826485       158.5467 
 2043   0.0000       5.831034       158.6705 
 2044   0.0000       5.837748       158.8532 
 2045   0.0000       5.851383       159.2242 
 2046   0.0000       5.856650       159.3676 
 2047   0.0000       5.874636       159.8570 
 2048   0.0000       5.885989       160.1659 
 2049   0.0000       5.903320       160.6375 
 2050   0.0000       5.906208       160.7161 
 2051   0.0000       5.922262       161.1529 
 2052   0.0000       5.931140       161.3945 
 2053   0.0000       5.935831       161.5222 
 2054   0.0000       5.937144       161.5579 
 2055   0.0000       5.942143       161.6939 
 2056   0.0000       5.952047       161.9634 
 2057   0.0000       5.957656       162.1161 
 2058   0.0000       5.975128       162.5915 
 2059   0.0000       5.980248       162.7308 
 2060   0.0000       5.988991       162.9687 
 2061   0.0000       5.989643       162.9865 
 2062   0.0000       5.993677       163.0963 
 2063   0.0000       5.995539       163.1469 
 2064   0.0000       6.008461       163.4985 
 2065   0.0000       6.012236       163.6012 
 2066   0.0000       6.015082       163.6787 
 2067   0.0000       6.020582       163.8284 
 2068   0.0000       6.028534       164.0447 
 2069   0.0000       6.029557       164.0726 
 2070   0.0000       6.035503       164.2344 
 2071   0.0000       6.036787       164.2693 
 2072   0.0000       6.040173       164.3615 
 2073   0.0000       6.043612       164.4550 
 2074   0.0000       6.045377       164.5031 
 2075   0.0000       6.046974       164.5465 
 2076   0.0000       6.049994       164.6287 
 2077   0.0000       6.053156       164.7147 
 2078   0.0000       6.053616       164.7273 
 2079   0.0000       6.055350       164.7745 
 2080   0.0000       6.059875       164.8976 
 2081   0.0000       6.061324       164.9370 
 2082   0.0000       6.067530       165.1059 
 2083   0.0000       6.068314       165.1272 
 2084   0.0000       6.074563       165.2973 
 2085   0.0000       6.076739       165.3565 
 2086   0.0000       6.081682       165.4910 
 2087   0.0000       6.086363       165.6184 
 2088   0.0000       6.092384       165.7822 
 2089   0.0000       6.095092       165.8559 
 2090   0.0000       6.096839       165.9034 
 2091   0.0000       6.103865       166.0946 
 2092   0.0000       6.114512       166.3843 
 2093   0.0000       6.120776       166.5548 
 2094   0.0000       6.122698       166.6071 
 2095   0.0000       6.127740       166.7443 
 2096   0.0000       6.130060       166.8074 
 2097   0.0000       6.137235       167.0026 
 2098   0.0000       6.141407       167.1162 
 2099   0.0000       6.147071       167.2703 
 2100   0.0000       6.150918       167.3750 
 2101   0.0000       6.158816       167.5899 
 2102   0.0000       6.160574       167.6378 
 2103   0.0000       6.168518       167.8539 
 2104   0.0000       6.172118       167.9519 
 2105   0.0000       6.182206       168.2264 
 2106   0.0000       6.187801       168.3786 
 2107   0.0000       6.193988       168.5470 
 2108   0.0000       6.204460       168.8319 
 2109   0.0000       6.218741       169.2206 
 2110   0.0000       6.224731       169.3835 
 2111   0.0000       6.228738       169.4926 
 2112   0.0000       6.233515       169.6226 
 2113   0.0000       6.238166       169.7491 
 2114   0.0000       6.259703       170.3352 
 2115   0.0000       6.263213       170.4307 
 2116   0.0000       6.275397       170.7622 
 2117   0.0000       6.286204       171.0563 
 2118   0.0000       6.291609       171.2034 
 2119   0.0000       6.306667       171.6131 
 2120   0.0000       6.308612       171.6661 
 2121   0.0000       6.317319       171.9030 
 2122   0.0000       6.320287       171.9838 
 2123   0.0000       6.330283       172.2558 
 2124   0.0000       6.332307       172.3108 
 2125   0.0000       6.340310       172.5286 
 2126   0.0000       6.348717       172.7574 
 2127   0.0000       6.355526       172.9426 
 2128   0.0000       6.366613       173.2443 
 2129   0.0000       6.367184       173.2599 
 2130   0.0000       6.370224       173.3426 
 2131   0.0000       6.377782       173.5483 
 2132   0.0000       6.388356       173.8360 
 2133   0.0000       6.390632       173.8979 
 2134   0.0000       6.392798       173.9569 
 2135   0.0000       6.398604       174.1149 
 2136   0.0000       6.400794       174.1745 
 2137   0.0000       6.405521       174.3031 
 2138   0.0000       6.412896       174.5038 
 2139   0.0000       6.414955       174.5598 
 2140   0.0000       6.421159       174.7286 
 2141   0.0000       6.425571       174.8487 
 2142   0.0000       6.428645       174.9323 
 2143   0.0000       6.432127       175.0271 
 2144   0.0000       6.437502       175.1733 
 2145   0.0000       6.453482       175.6082 
 2146   0.0000       6.461166       175.8173 
 2147   0.0000       6.463483       175.8803 
 2148   0.0000       6.470471       176.0705 
 2149   0.0000       6.476951       176.2468 
 2150   0.0000       6.500005       176.8741 
 2151   0.0000       6.508804       177.1136 
 2152   0.0000       6.512180       177.2054 
 2153   0.0000       6.513944       177.2534 
 2154   0.0000       6.515063       177.2839 
 2155   0.0000       6.519995       177.4181 
 2156   0.0000       6.522782       177.4939 
 2157   0.0000       6.524243       177.5337 
 2158   0.0000       6.530815       177.7125 
 2159   0.0000       6.533440       177.7839 
 2160   0.0000       6.536132       177.8572 
 2161   0.0000       6.537816       177.9030 
 2162   0.0000       6.544542       178.0860 
 2163   0.0000       6.546795       178.1473 
 2164   0.0000       6.551409       178.2729 
 2165   0.0000       6.552080       178.2912 
 2166   0.0000       6.555325       178.3795 
 2167   0.0000       6.556655       178.4156 
 2168   0.0000       6.560739       178.5268 
 2169   0.0000       6.562595       178.5773 
 2170   0.0000       6.570692       178.7976 
 2171   0.0000       6.571707       178.8253 
 2172   0.0000       6.572462       178.8458 
 2173   0.0000       6.574808       178.9096 
 2174   0.0000       6.576094       178.9446 
 2175   0.0000       6.577000       178.9693 
 2176   0.0000       6.583986       179.1594 
 2177   0.0000       6.585505       179.2007 
 2178   0.0000       6.587415       179.2527 
 2179   0.0000       6.590585       179.3389 
 2180   0.0000       6.591079       179.3524 
 2181   0.0000       6.593353       179.4142 
 2182   0.0000       6.594493       179.4453 
 2183   0.0000       6.596113       179.4894 
 2184   0.0000       6.597233       179.5198 
 2185   0.0000       6.598547       179.5556 
 2186   0.0000       6.601695       179.6412 
 2187   0.0000       6.606808       179.7804 
 2188   0.0000       6.609006       179.8402 
 2189   0.0000       6.610334       179.8763 
 2190   0.0000       6.615968       180.0296 
 2191   0.0000       6.617981       180.0844 
 2192   0.0000       6.621932       180.1919 
 2193   0.0000       6.623509       180.2348 
 2194   0.0000       6.625150       180.2795 
 2195   0.0000       6.625993       180.3024 
 2196   0.0000       6.627944       180.3555 
 2197   0.0000       6.630445       180.4236 
 2198   0.0000       6.633137       180.4968 
 2199   0.0000       6.633243       180.4997 
 2200   0.0000       6.635632       180.5647 
 2201   0.0000       6.640410       180.6947 
 2202   0.0000       6.645094       180.8222 
 2203   0.0000       6.647676       180.8925 
 2204   0.0000       6.649805       180.9504 
 2205   0.0000       6.653409       181.0485 
 2206   0.0000       6.655066       181.0936 
 2207   0.0000       6.658149       181.1774 
 2208   0.0000       6.659214       181.2064 
 2209   0.0000       6.660514       181.2418 
 2210   0.0000       6.664055       181.3382 
 2211   0.0000       6.666317       181.3997 
 2212   0.0000       6.668235       181.4519 
 2213   0.0000       6.671414       181.5384 
 2214   0.0000       6.674297       181.6169 
 2215   0.0000       6.676800       181.6850 
 2216   0.0000       6.678419       181.7290 
 2217   0.0000       6.682660       181.8444 
 2218   0.0000       6.684372       181.8910 
 2219   0.0000       6.686670       181.9536 
 2220   0.0000       6.687847       181.9856 
 2221   0.0000       6.691593       182.0875 
 2222   0.0000       6.692639       182.1160 
 2223   0.0000       6.694361       182.1628 
 2224   0.0000       6.695769       182.2011 
 2225   0.0000       6.696586       182.2234 
 2226   0.0000       6.699686       182.3077 
 2227   0.0000       6.703893       182.4222 
 2228   0.0000       6.705284       182.4601 
 2229   0.0000       6.705856       182.4756 
 2230   0.0000       6.707862       182.5302 
 2231   0.0000       6.708921       182.5590 
 2232   0.0000       6.709467       182.5739 
 2233   0.0000       6.710554       182.6035 
 2234   0.0000       6.712617       182.6596 
 2235   0.0000       6.715685       182.7431 
 2236   0.0000       6.718855       182.8293 
 2237   0.0000       6.719324       182.8421 
 2238   0.0000       6.722819       182.9372 
 2239   0.0000       6.723934       182.9675 
 2240   0.0000       6.724681       182.9879 
 2241   0.0000       6.725509       183.0104 
 2242   0.0000       6.727739       183.0711 
 2243   0.0000       6.730248       183.1393 
 2244   0.0000       6.732902       183.2116 
 2245   0.0000       6.735433       183.2805 
 2246   0.0000       6.738395       183.3610 
 2247   0.0000       6.739669       183.3957 
 2248   0.0000       6.742611       183.4758 
 2249   0.0000       6.744173       183.5183 
 2250   0.0000       6.746146       183.5720 
 2251   0.0000       6.748904       183.6470 
 2252   0.0000       6.750342       183.6862 
 2253   0.0000       6.754844       183.8086 
 2254   0.0000       6.759733       183.9417 
 2255   0.0000       6.762323       184.0122 
 2256   0.0000       6.765112       184.0881 
 2257   0.0000       6.768012       184.1670 
 2258   0.0000       6.768536       184.1812 
 2259   0.0000       6.773052       184.3041 
 2260   0.0000       6.775169       184.3617 
 2261   0.0000       6.778561       184.4540 
 2262   0.0000       6.779901       184.4905 
 2263   0.0000       6.783018       184.5753 
 2264   0.0000       6.783706       184.5940 
 2265   0.0000       6.785868       184.6528 
 2266   0.0000       6.789548       184.7530 
 2267   0.0000       6.794013       184.8745 
 2268   0.0000       6.795955       184.9273 
 2269   0.0000       6.799728       185.0300 
 2270   0.0000       6.800853       185.0606 
 2271   0.0000       6.802554       185.1069 
 2272   0.0000       6.805984       185.2002 
 2273   0.0000       6.810383       185.3199 
 2274   0.0000       6.814392       185.4290 
 2275   0.0000       6.820043       185.5828 
 2276   0.0000       6.821435       185.6207 
 2277   0.0000       6.828211       185.8051 
 2278   0.0000       6.829127       185.8300 
 2279   0.0000       6.830460       185.8663 
 2280   0.0000       6.834821       185.9849 
 2281   0.0000       6.836043       186.0182 
 2282   0.0000       6.839324       186.1075 
 2283   0.0000       6.841206       186.1587 
 2284   0.0000       6.844914       186.2596 
 2285   0.0000       6.846755       186.3097 
 2286   0.0000       6.847882       186.3403 
 2287   0.0000       6.849519       186.3849 
 2288   0.0000       6.852491       186.4658 
 2289   0.0000       6.854412       186.5180 
 2290   0.0000       6.859203       186.6484 
 2291   0.0000       6.862419       186.7359 
 2292   0.0000       6.863496       186.7652 
 2293   0.0000       6.866543       186.8481 
 2294   0.0000       6.870459       186.9547 
 2295   0.0000       6.871491       186.9828 
 2296   0.0000       6.874475       187.0640 
 2297   0.0000       6.880422       187.2258 
 2298   0.0000       6.882383       187.2791 
 2299   0.0000       6.885971       187.3768 
 2300   0.0000       6.889015       187.4596 
 2301   0.0000       6.891775       187.5347 
 2302   0.0000       6.895283       187.6302 
 2303   0.0000       6.897384       187.6874 
 2304   0.0000       6.901232       187.7921 
 2305   0.0000       6.904544       187.8822 
 2306   0.0000       6.907593       187.9652 
 2307   0.0000       6.909141       188.0073 
 2308   0.0000       6.916390       188.2046 
 2309   0.0000       6.918626       188.2654 
 2310   0.0000       6.921178       188.3348 
 2311   0.0000       6.925606       188.4553 
 2312   0.0000       6.929425       188.5592 
 2313   0.0000       6.931987       188.6289 
 2314   0.0000       6.932786       188.6507 
 2315   0.0000       6.935878       188.7348 
 2316   0.0000       6.940687       188.8657 
 2317   0.0000       6.942398       188.9122 
 2318   0.0000       6.945696       189.0020 
 2319   0.0000       6.951354       189.1560 
 2320   0.0000       6.958298       189.3449 
 2321   0.0000       6.965952       189.5532 
 2322   0.0000       6.967277       189.5892 
 2323   0.0000       6.970413       189.6746 
 2324   0.0000       6.973265       189.7522 
 2325   0.0000       6.976147       189.8306 
 2326   0.0000       6.986522       190.1129 
 2327   0.0000       6.989435       190.1922 
 2328   0.0000       6.995500       190.3572 
 2329   0.0000       7.001154       190.5111 
 2330   0.0000       7.006092       190.6455 
 2331   0.0000       7.011515       190.7930 
 2332   0.0000       7.015412       190.8991 
 2333   0.0000       7.024189       191.1379 
 2334   0.0000       7.032871       191.3741 
 2335   0.0000       7.035538       191.4467 
 2336   0.0000       7.040508       191.5820 
 2337   0.0000       7.044245       191.6836 
 2338   0.0000       7.053725       191.9416 
 2339   0.0000       7.068615       192.3468 
 2340   0.0000       7.092501       192.9968 
 2341   0.0000       7.096555       193.1071 
 2342   0.0000       7.102880       193.2792 
 2343   0.0000       7.110868       193.4966 
 2344   0.0000       7.115794       193.6306 
 2345   0.0000       7.124952       193.8798 
 2346   0.0000       7.132182       194.0765 
 2347   0.0000       7.138768       194.2558 
 2348   0.0000       7.140283       194.2970 
 2349   0.0000       7.143980       194.3976 
 2350   0.0000       7.150591       194.5775 
 2351   0.0000       7.170615       195.1223 
 2352   0.0000       7.174797       195.2362 
 2353   0.0000       7.194540       195.7734 
 2354   0.0000       7.196139       195.8169 
 2355   0.0000       7.200299       195.9301 
 2356   0.0000       7.213382       196.2861 
 2357   0.0000       7.225794       196.6238 
 2358   0.0000       7.231021       196.7661 
 2359   0.0000       7.240492       197.0238 
 2360   0.0000       7.245573       197.1621 
 2361   0.0000       7.256377       197.4561 
 2362   0.0000       7.260211       197.5604 
 2363   0.0000       7.263447       197.6484 
 2364   0.0000       7.267071       197.7470 
 2365   0.0000       7.272261       197.8883 
 2366   0.0000       7.273770       197.9294 
 2367   0.0000       7.275783       197.9841 
 2368   0.0000       7.280422       198.1104 
 2369   0.0000       7.285336       198.2441 
 2370   0.0000       7.286736       198.2822 
 2371   0.0000       7.306591       198.8224 
 2372   0.0000       7.310259       198.9223 
 2373   0.0000       7.315774       199.0723 
 2374   0.0000       7.321861       199.2380 
 2375   0.0000       7.328830       199.4276 
 2376   0.0000       7.329489       199.4455 
 2377   0.0000       7.332131       199.5174 
 2378   0.0000       7.338753       199.6976 
 2379   0.0000       7.343209       199.8189 
 2380   0.0000       7.347280       199.9297 
 2381   0.0000       7.348173       199.9539 
 2382   0.0000       7.361539       200.3177 
 2383   0.0000       7.364515       200.3986 
 2384   0.0000       7.368550       200.5084 
 2385   0.0000       7.374728       200.6766 
 2386   0.0000       7.380268       200.8273 
 2387   0.0000       7.389247       201.0716 
 2388   0.0000       7.393087       201.1761 
 2389   0.0000       7.402277       201.4262 
 2390   0.0000       7.402968       201.4450 
 2391   0.0000       7.408696       201.6009 
 2392   0.0000       7.416051       201.8010 
 2393   0.0000       7.419322       201.8900 
 2394   0.0000       7.421437       201.9476 
 2395   0.0000       7.423285       201.9979 
 2396   0.0000       7.434485       202.3026 
 2397   0.0000       7.441977       202.5065 
 2398   0.0000       7.445900       202.6132 
 2399   0.0000       7.451084       202.7543 
 2400   0.0000       7.453620       202.8233 
 2401   0.0000       7.454775       202.8547 
 2402   0.0000       7.470824       203.2915 
 2403   0.0000       7.476790       203.4538 
 2404   0.0000       7.492395       203.8784 
 2405   0.0000       7.499893       204.0825 
 2406   0.0000       7.502703       204.1589 
 2407   0.0000       7.504894       204.2185 
 2408   0.0000       7.515792       204.5151 
 2409   0.0000       7.521113       204.6599 
 2410   0.0000       7.527287       204.8279 
 2411   0.0000       7.539092       205.1491 
 2412   0.0000       7.555732       205.6019 
 2413   0.0000       7.578086       206.2102 
 2414   0.0000       7.586816       206.4478 
 2415   0.0000       7.601820       206.8560 
 2416   0.0000       7.608149       207.0283 
 2417   0.0000       7.623996       207.4595 
 2418   0.0000       7.654599       208.2922 
 2419   0.0000       7.666247       208.6092 
 2420   0.0000       7.677832       208.9244 
 2421   0.0000       7.694144       209.3683 
 2422   0.0000       7.731379       210.3815 
 2423   0.0000       7.741019       210.6438 
 2424   0.0000       8.001110       217.7213 
 2425   0.0000       8.005888       217.8513 
 2426   0.0000       8.066031       219.4879 
 2427   0.0000       8.093918       220.2467 
 2428   0.0000       8.097192       220.3358 
 2429   0.0000       8.102016       220.4671 
 2430   0.0000       8.106063       220.5772 
 2431   0.0000       8.114678       220.8116 
 2432   0.0000       8.125394       221.1032 
 2433   0.0000       8.133522       221.3244 
 2434   0.0000       8.142498       221.5686 
 2435   0.0000       8.150744       221.7930 
 2436   0.0000       8.156675       221.9544 
 2437   0.0000       8.171957       222.3703 
 2438   0.0000       8.172560       222.3867 
 2439   0.0000       8.187168       222.7842 
 2440   0.0000       8.193995       222.9699 
 2441   0.0000       8.198709       223.0982 
 2442   0.0000       8.228467       223.9080 
 2443   0.0000       8.233187       224.0364 
 2444   0.0000       8.257667       224.7025 
 2445   0.0000       8.261498       224.8068 
 2446   0.0000       8.292931       225.6621 
 2447   0.0000       8.308209       226.0779 
 2448   0.0000       8.346240       227.1127 
 2449   0.0000       8.354456       227.3363 
 2450   0.0000       8.379106       228.0071 
 2451   0.0000       8.392322       228.3667 
 2452   0.0000       8.416483       229.0241 
 2453   0.0000       8.470948       230.5062 
 2454   0.0000      12.404866       337.5536 
 2455   0.0000      12.915460       351.4475 
 2456   0.0000      13.048982       355.0808 
 2457   0.0000      13.096665       356.3784 
 2458   0.0000      13.143152       357.6434 
 2459   0.0000      13.153103       357.9141 
 2460   0.0000      13.165767       358.2587 
 2461   0.0000      13.168010       358.3198 
 2462   0.0000      13.215033       359.5993 
 2463   0.0000      13.256785       360.7354 
 2464   0.0000      13.377272       364.0141 
 2465   0.0000      13.404650       364.7591 
 2466   0.0000      13.467315       366.4643 
 2467   0.0000      13.521841       367.9480 
 2468   0.0000      13.606450       370.2503 
 2469   0.0000      13.772054       374.7566 
 2470   0.0000      13.942926       379.4063 
 2471   0.0000      13.948825       379.5668 
 2472   0.0000      13.960559       379.8861 
 2473   0.0000      14.022267       381.5653 
 2474   0.0000      14.069882       382.8610 
 2475   0.0000      14.107562       383.8863 
 2476   0.0000      14.316515       389.5722 
 2477   0.0000      14.515398       394.9841 
 2478   0.0000      14.579685       396.7334 
 2479   0.0000      14.626135       397.9974 
 2480   0.0000      14.880457       404.9178 
 2481   0.0000      15.108583       411.1254 
 2482   0.0000      15.489699       421.4961 
 2483   0.0000      15.517376       422.2493 
 2484   0.0000      15.805368       430.0859 
 2485   0.0000      16.500566       449.0032 
 2486   0.0000      16.924959       460.5516 
 2487   0.0000      17.027435       463.3401 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.241106
   1 H :    0.233710
   2 H :    0.214918
   3 C :   -0.225141
   4 H :    0.126958
   5 H :    0.201892
   6 C :   -0.018914
   7 H :    0.157244
   8 H :    0.150236
   9 C :   -0.262061
  10 H :    0.209560
  11 H :    0.210687
  12 O :   -0.680486
  13 H :    0.277479
  14 O :   -0.558292
  15 H :    0.243049
  16 O :   -0.618490
  17 H :    0.305902
  18 H :    0.259541
  19 O :   -0.529644
  20 H :    0.315279
  21 H :    0.283840
  22 O :   -0.530494
  23 H :    0.297818
  24 H :    0.223578
  25 O :   -0.582176
  26 H :    0.296239
  27 H :    0.232467
  28 O :   -0.551808
  29 H :    0.288732
  30 H :    0.266474
  31 O :   -0.616129
  32 H :    0.293104
  33 H :    0.334966
  34 O :   -0.489195
  35 H :    0.206403
  36 H :    0.267653
  37 O :   -0.711872
  38 H :    0.335587
  39 H :    0.332588
  40 O :   -0.572567
  41 H :    0.305141
  42 H :    0.261700
  43 O :   -0.645619
  44 H :    0.350724
  45 H :    0.334974
  46 O :   -0.597599
  47 H :    0.328614
  48 H :    0.254424
  49 O :   -0.601317
  50 H :    0.349262
  51 H :    0.203867
  52 O :   -0.507615
  53 H :    0.277657
  54 H :    0.270294
  55 O :   -0.564175
  56 H :    0.250092
  57 H :    0.322726
  58 O :   -0.662895
  59 H :    0.339440
  60 H :    0.284863
  61 O :   -0.645516
  62 H :    0.294503
  63 H :    0.375529
  64 O :   -0.612378
  65 H :    0.331444
  66 H :    0.298719
  67 O :   -0.520502
  68 H :    0.325863
  69 H :    0.191889
  70 O :   -0.462937
  71 H :    0.214595
  72 H :    0.279781
  73 O :   -0.540674
  74 H :    0.311032
  75 H :    0.211682
  76 O :   -0.637149
  77 H :    0.318565
  78 H :    0.321815
  79 O :   -0.552089
  80 H :    0.274824
  81 H :    0.271980
  82 O :   -0.523825
  83 H :    0.275936
  84 H :    0.294653
  85 O :   -0.532672
  86 H :    0.319492
  87 H :    0.237934
  88 O :   -0.678290
  89 H :    0.326707
  90 H :    0.299564
  91 O :   -0.513434
  92 H :    0.287314
  93 H :    0.246029
  94 O :   -0.675584
  95 H :    0.320635
  96 H :    0.333188
  97 O :   -0.660080
  98 H :    0.338964
  99 H :    0.320406
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.616722
   1 H :    0.154378
   2 H :    0.150819
   3 C :   -0.420687
   4 H :    0.160597
   5 H :    0.211330
   6 C :   -0.395175
   7 H :    0.181831
   8 H :    0.188987
   9 C :   -0.597091
  10 H :    0.173294
  11 H :    0.155598
  12 O :    0.292895
  13 H :   -0.041088
  14 O :    0.350191
  15 H :   -0.055059
  16 O :    0.198871
  17 H :   -0.085217
  18 H :   -0.186941
  19 O :    0.324745
  20 H :   -0.083576
  21 H :   -0.133576
  22 O :    0.275837
  23 H :   -0.107350
  24 H :   -0.176767
  25 O :    0.181809
  26 H :   -0.050375
  27 H :   -0.135568
  28 O :    0.239588
  29 H :   -0.113920
  30 H :   -0.099717
  31 O :    0.229675
  32 H :   -0.086828
  33 H :   -0.096680
  34 O :    0.289773
  35 H :   -0.107717
  36 H :   -0.128857
  37 O :    0.135958
  38 H :   -0.201246
  39 H :   -0.049738
  40 O :    0.127699
  41 H :   -0.099760
  42 H :   -0.053889
  43 O :    0.178678
  44 H :   -0.018589
  45 H :   -0.045149
  46 O :    0.155457
  47 H :   -0.046070
  48 H :   -0.181623
  49 O :    0.272310
  50 H :   -0.125904
  51 H :   -0.176165
  52 O :    0.227327
  53 H :   -0.017854
  54 H :   -0.078853
  55 O :    0.178172
  56 H :   -0.112040
  57 H :   -0.074018
  58 O :    0.077247
  59 H :   -0.049087
  60 H :   -0.122969
  61 O :    0.197360
  62 H :   -0.085882
  63 H :   -0.046934
  64 O :    0.147053
  65 H :   -0.008098
  66 H :   -0.083557
  67 O :    0.271979
  68 H :   -0.090442
  69 H :   -0.172222
  70 O :    0.261458
  71 H :   -0.126852
  72 H :   -0.080859
  73 O :    0.181982
  74 H :   -0.063513
  75 H :   -0.137499
  76 O :    0.152699
  77 H :   -0.142501
  78 H :   -0.040443
  79 O :    0.191526
  80 H :   -0.097817
  81 H :   -0.123132
  82 O :    0.328183
  83 H :   -0.137760
  84 H :   -0.069502
  85 O :    0.343704
  86 H :   -0.045921
  87 H :   -0.225777
  88 O :    0.219321
  89 H :   -0.209087
  90 H :   -0.148920
  91 O :    0.266985
  92 H :   -0.102647
  93 H :   -0.123280
  94 O :    0.162187
  95 H :   -0.089021
  96 H :   -0.149910
  97 O :    0.191511
  98 H :   -0.144092
  99 H :   -0.111485
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.561564  s :     2.561564
      pz      :     0.922383  p :     2.523428
      px      :     0.864866
      py      :     0.736179
      dz2     :     0.240199  d :     1.046966
      dxz     :     0.139125
      dyz     :     0.314186
      dx2y2   :     0.211731
      dxy     :     0.141725
      f0      :     0.069393  f :     0.484763
      f+1     :     0.049194
      f-1     :     0.120513
      f+2     :     0.065935
      f-2     :     0.067122
      f+3     :     0.060965
      f-3     :     0.051642
  1 H s       :     0.672186  s :     0.672186
      pz      :     0.041766  p :     0.146012
      px      :     0.073946
      py      :     0.030301
      dz2     :     0.002798  d :     0.027424
      dxz     :     0.009579
      dyz     :     0.000497
      dx2y2   :     0.007879
      dxy     :     0.006670
  2 H s       :     0.657842  s :     0.657842
      pz      :     0.058835  p :     0.159556
      px      :     0.045157
      py      :     0.055564
      dz2     :     0.008112  d :     0.031782
      dxz     :     0.004315
      dyz     :     0.008335
      dx2y2   :     0.005909
      dxy     :     0.005111
  3 C s       :     2.560554  s :     2.560554
      pz      :     0.884100  p :     2.592209
      px      :     0.874790
      py      :     0.833319
      dz2     :     0.174531  d :     0.887432
      dxz     :     0.226762
      dyz     :     0.162012
      dx2y2   :     0.157848
      dxy     :     0.166280
      f0      :     0.079562  f :     0.380492
      f+1     :     0.049223
      f-1     :     0.052123
      f+2     :     0.075503
      f-2     :     0.026363
      f+3     :     0.038257
      f-3     :     0.059461
  4 H s       :     0.654569  s :     0.654569
      pz      :     0.052318  p :     0.154700
      px      :     0.044314
      py      :     0.058068
      dz2     :     0.007448  d :     0.030134
      dxz     :     0.003884
      dyz     :     0.007533
      dx2y2   :     0.005864
      dxy     :     0.005404
  5 H s       :     0.631289  s :     0.631289
      pz      :     0.037564  p :     0.132709
      px      :     0.036711
      py      :     0.058434
      dz2     :     0.003478  d :     0.024672
      dxz     :     0.001826
      dyz     :     0.006512
      dx2y2   :     0.006775
      dxy     :     0.006081
  6 C s       :     2.563801  s :     2.563801
      pz      :     0.850871  p :     2.591980
      px      :     0.870360
      py      :     0.870749
      dz2     :     0.147257  d :     0.876659
      dxz     :     0.158871
      dyz     :     0.150554
      dx2y2   :     0.203529
      dxy     :     0.216448
      f0      :     0.040403  f :     0.362734
      f+1     :     0.030150
      f-1     :     0.047941
      f+2     :     0.060674
      f-2     :     0.035408
      f+3     :     0.048317
      f-3     :     0.099840
  7 H s       :     0.646936  s :     0.646936
      pz      :     0.066815  p :     0.143831
      px      :     0.041191
      py      :     0.035825
      dz2     :     0.009664  d :     0.027402
      dxz     :     0.007772
      dyz     :     0.007979
      dx2y2   :     0.001386
      dxy     :     0.000602
  8 H s       :     0.637716  s :     0.637716
      pz      :     0.049052  p :     0.145569
      px      :     0.039897
      py      :     0.056621
      dz2     :     0.006137  d :     0.027727
      dxz     :     0.003583
      dyz     :     0.006001
      dx2y2   :     0.006502
      dxy     :     0.005505
  9 C s       :     2.579960  s :     2.579960
      pz      :     0.878108  p :     2.514942
      px      :     0.713743
      py      :     0.923091
      dz2     :     0.212063  d :     1.023371
      dxz     :     0.169251
      dyz     :     0.143889
      dx2y2   :     0.230931
      dxy     :     0.267236
      f0      :     0.054144  f :     0.478818
      f+1     :     0.044911
      f-1     :     0.050513
      f+2     :     0.083430
      f-2     :     0.041607
      f+3     :     0.077852
      f-3     :     0.126362
 10 H s       :     0.666319  s :     0.666319
      pz      :     0.070885  p :     0.135551
      px      :     0.029092
      py      :     0.035574
      dz2     :     0.009805  d :     0.024836
      dxz     :     0.006063
      dyz     :     0.008164
      dx2y2   :     0.000551
      dxy     :     0.000254
 11 H s       :     0.663165  s :     0.663165
      pz      :     0.050263  p :     0.151760
      px      :     0.040887
      py      :     0.060611
      dz2     :     0.006139  d :     0.029477
      dxz     :     0.003546
      dyz     :     0.005853
      dx2y2   :     0.007235
      dxy     :     0.006704
 12 O s       :     3.122202  s :     3.122202
      pz      :     1.485905  p :     4.175362
      px      :     1.272160
      py      :     1.417297
      dz2     :     0.049922  d :     0.336463
      dxz     :     0.083206
      dyz     :     0.038656
      dx2y2   :     0.064010
      dxy     :     0.100671
      f0      :     0.007397  f :     0.073078
      f+1     :     0.010721
      f-1     :     0.005461
      f+2     :     0.012870
      f-2     :     0.005235
      f+3     :     0.013645
      f-3     :     0.017748
 13 H s       :     0.565978  s :     0.565978
      pz      :     0.116008  p :     0.377387
      px      :     0.105669
      py      :     0.155710
      dz2     :     0.016310  d :     0.097723
      dxz     :     0.012916
      dyz     :     0.021537
      dx2y2   :     0.026112
      dxy     :     0.020848
 14 O s       :     3.106839  s :     3.106839
      pz      :     1.507319  p :     4.170271
      px      :     1.426325
      py      :     1.236626
      dz2     :     0.048640  d :     0.302900
      dxz     :     0.031205
      dyz     :     0.065162
      dx2y2   :     0.082901
      dxy     :     0.074991
      f0      :     0.003827  f :     0.069800
      f+1     :     0.002507
      f-1     :     0.015274
      f+2     :     0.010487
      f-2     :     0.010319
      f+3     :     0.011029
      f-3     :     0.016358
 15 H s       :     0.572749  s :     0.572749
      pz      :     0.115847  p :     0.383043
      px      :     0.133696
      py      :     0.133499
      dz2     :     0.012051  d :     0.099268
      dxz     :     0.011938
      dyz     :     0.022768
      dx2y2   :     0.026848
      dxy     :     0.025663
 16 O s       :     3.193589  s :     3.193589
      pz      :     1.550208  p :     4.446599
      px      :     1.421263
      py      :     1.475128
      dz2     :     0.011373  d :     0.140044
      dxz     :     0.038426
      dyz     :     0.037662
      dx2y2   :     0.021081
      dxy     :     0.031502
      f0      :     0.003065  f :     0.020898
      f+1     :     0.001662
      f-1     :     0.001652
      f+2     :     0.004989
      f-2     :     0.005540
      f+3     :     0.002759
      f-3     :     0.001230
 17 H s       :     0.593696  s :     0.593696
      pz      :     0.143102  p :     0.403958
      px      :     0.090761
      py      :     0.170095
      dz2     :     0.018203  d :     0.087563
      dxz     :     0.012619
      dyz     :     0.021921
      dx2y2   :     0.020256
      dxy     :     0.014565
 18 H s       :     0.614233  s :     0.614233
      pz      :     0.166405  p :     0.464823
      px      :     0.189205
      py      :     0.109213
      dz2     :     0.018811  d :     0.107885
      dxz     :     0.030071
      dyz     :     0.010660
      dx2y2   :     0.025045
      dxy     :     0.023299
 19 O s       :     3.153226  s :     3.153226
      pz      :     1.432194  p :     4.357611
      px      :     1.344499
      py      :     1.580918
      dz2     :     0.021102  d :     0.138573
      dxz     :     0.039989
      dyz     :     0.018811
      dx2y2   :     0.029332
      dxy     :     0.029338
      f0      :     0.002870  f :     0.025844
      f+1     :     0.004196
      f-1     :     0.003761
      f+2     :     0.003764
      f-2     :     0.004586
      f+3     :     0.001923
      f-3     :     0.004744
 20 H s       :     0.595555  s :     0.595555
      pz      :     0.092342  p :     0.393720
      px      :     0.177260
      py      :     0.124118
      dz2     :     0.010554  d :     0.094301
      dxz     :     0.022645
      dyz     :     0.005621
      dx2y2   :     0.026949
      dxy     :     0.028533
 21 H s       :     0.616704  s :     0.616704
      pz      :     0.177813  p :     0.413933
      px      :     0.095478
      py      :     0.140642
      dz2     :     0.034821  d :     0.102938
      dxz     :     0.020971
      dyz     :     0.027583
      dx2y2   :     0.010055
      dxy     :     0.009507
 22 O s       :     3.176412  s :     3.176412
      pz      :     1.572255  p :     4.439866
      px      :     1.366432
      py      :     1.501179
      dz2     :     0.008766  d :     0.088728
      dxz     :     0.008606
      dyz     :     0.027684
      dx2y2   :     0.032087
      dxy     :     0.011585
      f0      :     0.000920  f :     0.019157
      f+1     :     0.002566
      f-1     :     0.001502
      f+2     :     0.003871
      f-2     :     0.003001
      f+3     :     0.005989
      f-3     :     0.001308
 23 H s       :     0.606871  s :     0.606871
      pz      :     0.146639  p :     0.408419
      px      :     0.077795
      py      :     0.183984
      dz2     :     0.020804  d :     0.092061
      dxz     :     0.009625
      dyz     :     0.023995
      dx2y2   :     0.021459
      dxy     :     0.016178
 24 H s       :     0.641575  s :     0.641575
      pz      :     0.120237  p :     0.426071
      px      :     0.195879
      py      :     0.109955
      dz2     :     0.008653  d :     0.109120
      dxz     :     0.038161
      dyz     :     0.000298
      dx2y2   :     0.026392
      dxy     :     0.035617
 25 O s       :     3.220828  s :     3.220828
      pz      :     1.444287  p :     4.460523
      px      :     1.442547
      py      :     1.573689
      dz2     :     0.020720  d :     0.117442
      dxz     :     0.019471
      dyz     :     0.033756
      dx2y2   :     0.036101
      dxy     :     0.007393
      f0      :     0.001256  f :     0.019399
      f+1     :     0.002417
      f-1     :     0.004916
      f+2     :     0.004668
      f-2     :     0.001112
      f+3     :     0.004029
      f-3     :     0.001000
 26 H s       :     0.595663  s :     0.595663
      pz      :     0.143260  p :     0.371608
      px      :     0.073738
      py      :     0.154610
      dz2     :     0.025292  d :     0.083104
      dxz     :     0.014334
      dyz     :     0.023172
      dx2y2   :     0.010946
      dxy     :     0.009361
 27 H s       :     0.625314  s :     0.625314
      pz      :     0.101395  p :     0.409480
      px      :     0.202073
      py      :     0.106013
      dz2     :     0.013584  d :     0.100774
      dxz     :     0.027170
      dyz     :     0.003590
      dx2y2   :     0.025952
      dxy     :     0.030478
 28 O s       :     3.193709  s :     3.193709
      pz      :     1.298517  p :     4.434879
      px      :     1.615963
      py      :     1.520398
      dz2     :     0.029660  d :     0.109651
      dxz     :     0.015951
      dyz     :     0.029664
      dx2y2   :     0.010947
      dxy     :     0.023429
      f0      :     0.001793  f :     0.022173
      f+1     :     0.004555
      f-1     :     0.006374
      f+2     :     0.000893
      f-2     :     0.004948
      f+3     :     0.003196
      f-3     :     0.000415
 29 H s       :     0.607437  s :     0.607437
      pz      :     0.133216  p :     0.412137
      px      :     0.120232
      py      :     0.158689
      dz2     :     0.021021  d :     0.094347
      dxz     :     0.019587
      dyz     :     0.021784
      dx2y2   :     0.016844
      dxy     :     0.015111
 30 H s       :     0.610468  s :     0.610468
      pz      :     0.179405  p :     0.397573
      px      :     0.114344
      py      :     0.103825
      dz2     :     0.024902  d :     0.091676
      dxz     :     0.027482
      dyz     :     0.027442
      dx2y2   :     0.006580
      dxy     :     0.005271
 31 O s       :     3.211360  s :     3.211360
      pz      :     1.588885  p :     4.466535
      px      :     1.485082
      py      :     1.392568
      dz2     :     0.004112  d :     0.075433
      dxz     :     0.019181
      dyz     :     0.016864
      dx2y2   :     0.021715
      dxy     :     0.013562
      f0      :     0.002316  f :     0.016996
      f+1     :     0.000719
      f-1     :     0.000571
      f+2     :     0.005275
      f-2     :     0.003817
      f+3     :     0.000887
      f-3     :     0.003411
 32 H s       :     0.622670  s :     0.622670
      pz      :     0.132820  p :     0.367666
      px      :     0.146181
      py      :     0.088665
      dz2     :     0.019216  d :     0.096492
      dxz     :     0.024297
      dyz     :     0.011786
      dx2y2   :     0.024043
      dxy     :     0.017150
 33 H s       :     0.622677  s :     0.622677
      pz      :     0.123757  p :     0.375482
      px      :     0.095043
      py      :     0.156681
      dz2     :     0.013825  d :     0.098521
      dxz     :     0.005924
      dyz     :     0.029613
      dx2y2   :     0.024584
      dxy     :     0.024576
 34 O s       :     3.177915  s :     3.177915
      pz      :     1.316966  p :     4.390868
      px      :     1.487951
      py      :     1.585951
      dz2     :     0.017998  d :     0.118790
      dxz     :     0.042302
      dyz     :     0.030301
      dx2y2   :     0.012359
      dxy     :     0.015829
      f0      :     0.001686  f :     0.022654
      f+1     :     0.006979
      f-1     :     0.002262
      f+2     :     0.005711
      f-2     :     0.003686
      f+3     :     0.000711
      f-3     :     0.001618
 35 H s       :     0.625061  s :     0.625061
      pz      :     0.121968  p :     0.380175
      px      :     0.148326
      py      :     0.109881
      dz2     :     0.026028  d :     0.102482
      dxz     :     0.026617
      dyz     :     0.020202
      dx2y2   :     0.013984
      dxy     :     0.015650
 36 H s       :     0.570943  s :     0.570943
      pz      :     0.180587  p :     0.455779
      px      :     0.135377
      py      :     0.139815
      dz2     :     0.025945  d :     0.102135
      dxz     :     0.025173
      dyz     :     0.019975
      dx2y2   :     0.015722
      dxy     :     0.015320
 37 O s       :     3.241002  s :     3.241002
      pz      :     1.530410  p :     4.532900
      px      :     1.350544
      py      :     1.651946
      dz2     :     0.015925  d :     0.071837
      dxz     :     0.026955
      dyz     :     0.009870
      dx2y2   :     0.014002
      dxy     :     0.005085
      f0      :     0.003000  f :     0.018304
      f+1     :     0.004542
      f-1     :     0.002169
      f+2     :     0.003682
      f-2     :     0.001751
      f+3     :     0.002801
      f-3     :     0.000361
 38 H s       :     0.601292  s :     0.601292
      pz      :     0.248862  p :     0.499539
      px      :     0.120982
      py      :     0.129695
      dz2     :     0.032441  d :     0.100416
      dxz     :     0.022040
      dyz     :     0.025509
      dx2y2   :     0.011431
      dxy     :     0.008995
 39 H s       :     0.609223  s :     0.609223
      pz      :     0.105357  p :     0.350194
      px      :     0.144679
      py      :     0.100158
      dz2     :     0.009752  d :     0.090321
      dxz     :     0.029292
      dyz     :     0.003744
      dx2y2   :     0.021244
      dxy     :     0.026290
 40 O s       :     3.244224  s :     3.244224
      pz      :     1.502424  p :     4.533500
      px      :     1.515015
      py      :     1.516061
      dz2     :     0.014030  d :     0.076703
      dxz     :     0.019322
      dyz     :     0.015368
      dx2y2   :     0.006641
      dxy     :     0.021342
      f0      :     0.001357  f :     0.017874
      f+1     :     0.002774
      f-1     :     0.003009
      f+2     :     0.001684
      f-2     :     0.003662
      f+3     :     0.004352
      f-3     :     0.001038
 41 H s       :     0.621608  s :     0.621608
      pz      :     0.146720  p :     0.379305
      px      :     0.118297
      py      :     0.114288
      dz2     :     0.029733  d :     0.098847
      dxz     :     0.022096
      dyz     :     0.021598
      dx2y2   :     0.011205
      dxy     :     0.014214
 42 H s       :     0.610357  s :     0.610357
      pz      :     0.086031  p :     0.356018
      px      :     0.106416
      py      :     0.163571
      dz2     :     0.011551  d :     0.087514
      dxz     :     0.008147
      dyz     :     0.018838
      dx2y2   :     0.025695
      dxy     :     0.023282
 43 O s       :     3.247624  s :     3.247624
      pz      :     1.495378  p :     4.476128
      px      :     1.658083
      py      :     1.322668
      dz2     :     0.015855  d :     0.079728
      dxz     :     0.011553
      dyz     :     0.023666
      dx2y2   :     0.022060
      dxy     :     0.006595
      f0      :     0.002689  f :     0.017842
      f+1     :     0.001099
      f-1     :     0.005800
      f+2     :     0.003022
      f-2     :     0.001605
      f+3     :     0.001239
      f-3     :     0.002388
 44 H s       :     0.596579  s :     0.596579
      pz      :     0.152479  p :     0.335993
      px      :     0.100472
      py      :     0.083042
      dz2     :     0.028002  d :     0.086016
      dxz     :     0.020972
      dyz     :     0.020168
      dx2y2   :     0.007886
      dxy     :     0.008989
 45 H s       :     0.607438  s :     0.607438
      pz      :     0.097654  p :     0.348075
      px      :     0.102308
      py      :     0.148113
      dz2     :     0.008562  d :     0.089635
      dxz     :     0.002608
      dyz     :     0.028919
      dx2y2   :     0.021040
      dxy     :     0.028506
 46 O s       :     3.214507  s :     3.214507
      pz      :     1.518940  p :     4.544750
      px      :     1.501059
      py      :     1.524752
      dz2     :     0.002724  d :     0.068358
      dxz     :     0.019479
      dyz     :     0.019412
      dx2y2   :     0.013671
      dxy     :     0.013072
      f0      :     0.002123  f :     0.016928
      f+1     :     0.001328
      f-1     :     0.001234
      f+2     :     0.003517
      f-2     :     0.003324
      f+3     :     0.002293
      f-3     :     0.003108
 47 H s       :     0.606040  s :     0.606040
      pz      :     0.118182  p :     0.348652
      px      :     0.131263
      py      :     0.099207
      dz2     :     0.021816  d :     0.091377
      dxz     :     0.021121
      dyz     :     0.014380
      dx2y2   :     0.015968
      dxy     :     0.018092
 48 H s       :     0.621877  s :     0.621877
      pz      :     0.133441  p :     0.454156
      px      :     0.115840
      py      :     0.204875
      dz2     :     0.018374  d :     0.105589
      dxz     :     0.008462
      dyz     :     0.026767
      dx2y2   :     0.026558
      dxy     :     0.025429
 49 O s       :     3.183949  s :     3.183949
      pz      :     1.557456  p :     4.431733
      px      :     1.473363
      py      :     1.400914
      dz2     :     0.006701  d :     0.093407
      dxz     :     0.011771
      dyz     :     0.026385
      dx2y2   :     0.039485
      dxy     :     0.009064
      f0      :     0.002404  f :     0.018602
      f+1     :     0.000796
      f-1     :     0.001201
      f+2     :     0.005203
      f-2     :     0.000898
      f+3     :     0.003546
      f-3     :     0.004555
 50 H s       :     0.573637  s :     0.573637
      pz      :     0.118097  p :     0.457710
      px      :     0.254062
      py      :     0.085551
      dz2     :     0.013423  d :     0.094557
      dxz     :     0.027307
      dyz     :     0.004895
      dx2y2   :     0.026961
      dxy     :     0.021972
 51 H s       :     0.648989  s :     0.648989
      pz      :     0.134354  p :     0.418015
      px      :     0.111821
      py      :     0.171841
      dz2     :     0.020243  d :     0.109161
      dxz     :     0.008020
      dyz     :     0.029406
      dx2y2   :     0.022847
      dxy     :     0.028644
 52 O s       :     3.213066  s :     3.213066
      pz      :     1.570327  p :     4.423943
      px      :     1.328250
      py      :     1.525366
      dz2     :     0.015642  d :     0.114129
      dxz     :     0.026681
      dyz     :     0.012458
      dx2y2   :     0.009340
      dxy     :     0.050008
      f0      :     0.001212  f :     0.021536
      f+1     :     0.003638
      f-1     :     0.002370
      f+2     :     0.002398
      f-2     :     0.005251
      f+3     :     0.002306
      f-3     :     0.004361
 53 H s       :     0.600289  s :     0.600289
      pz      :     0.092970  p :     0.332401
      px      :     0.108951
      py      :     0.130479
      dz2     :     0.007967  d :     0.085163
      dxz     :     0.016124
      dyz     :     0.012787
      dx2y2   :     0.025329
      dxy     :     0.022955
 54 H s       :     0.610178  s :     0.610178
      pz      :     0.143798  p :     0.369357
      px      :     0.118654
      py      :     0.106905
      dz2     :     0.026585  d :     0.099318
      dxz     :     0.023695
      dyz     :     0.014564
      dx2y2   :     0.014169
      dxy     :     0.020306
 55 O s       :     3.227346  s :     3.227346
      pz      :     1.328168  p :     4.503513
      px      :     1.558291
      py      :     1.617055
      dz2     :     0.014836  d :     0.073275
      dxz     :     0.026134
      dyz     :     0.017218
      dx2y2   :     0.010992
      dxy     :     0.004095
      f0      :     0.001895  f :     0.017694
      f+1     :     0.003406
      f-1     :     0.003637
      f+2     :     0.002420
      f-2     :     0.004728
      f+3     :     0.000810
      f-3     :     0.000798
 56 H s       :     0.620177  s :     0.620177
      pz      :     0.110732  p :     0.394360
      px      :     0.165899
      py      :     0.117729
      dz2     :     0.021972  d :     0.097503
      dxz     :     0.022101
      dyz     :     0.016497
      dx2y2   :     0.018541
      dxy     :     0.018393
 57 H s       :     0.609571  s :     0.609571
      pz      :     0.131355  p :     0.368797
      px      :     0.108080
      py      :     0.129362
      dz2     :     0.025672  d :     0.095650
      dxz     :     0.025273
      dyz     :     0.026183
      dx2y2   :     0.010087
      dxy     :     0.008434
 58 O s       :     3.263696  s :     3.263696
      pz      :     1.555796  p :     4.566832
      px      :     1.497535
      py      :     1.513501
      dz2     :     0.005978  d :     0.074686
      dxz     :     0.019154
      dyz     :     0.025279
      dx2y2   :     0.005726
      dxy     :     0.018550
      f0      :     0.001977  f :     0.017539
      f+1     :     0.001918
      f-1     :     0.003464
      f+2     :     0.001908
      f-2     :     0.005868
      f+3     :     0.000815
      f-3     :     0.001589
 59 H s       :     0.593312  s :     0.593312
      pz      :     0.122973  p :     0.374542
      px      :     0.131983
      py      :     0.119586
      dz2     :     0.012294  d :     0.081232
      dxz     :     0.019816
      dyz     :     0.012603
      dx2y2   :     0.021446
      dxy     :     0.015074
 60 H s       :     0.603274  s :     0.603274
      pz      :     0.172944  p :     0.425925
      px      :     0.110915
      py      :     0.142065
      dz2     :     0.023575  d :     0.093770
      dxz     :     0.017208
      dyz     :     0.023780
      dx2y2   :     0.016766
      dxy     :     0.012441
 61 O s       :     3.212965  s :     3.212965
      pz      :     1.550206  p :     4.507251
      px      :     1.663580
      py      :     1.293465
      dz2     :     0.006134  d :     0.067780
      dxz     :     0.005088
      dyz     :     0.031865
      dx2y2   :     0.014866
      dxy     :     0.009827
      f0      :     0.002074  f :     0.014644
      f+1     :     0.000139
      f-1     :     0.003631
      f+2     :     0.004048
      f-2     :     0.000770
      f+3     :     0.002180
      f-3     :     0.001803
 62 H s       :     0.624539  s :     0.624539
      pz      :     0.145358  p :     0.365752
      px      :     0.108275
      py      :     0.112119
      dz2     :     0.022687  d :     0.095591
      dxz     :     0.015899
      dyz     :     0.025744
      dx2y2   :     0.013587
      dxy     :     0.017674
 63 H s       :     0.606696  s :     0.606696
      pz      :     0.103635  p :     0.349888
      px      :     0.105985
      py      :     0.140269
      dz2     :     0.009760  d :     0.090350
      dxz     :     0.005490
      dyz     :     0.027198
      dx2y2   :     0.021082
      dxy     :     0.026821
 64 O s       :     3.253855  s :     3.253855
      pz      :     1.617062  p :     4.503713
      px      :     1.441824
      py      :     1.444827
      dz2     :     0.022787  d :     0.076638
      dxz     :     0.014958
      dyz     :     0.002417
      dx2y2   :     0.026615
      dxy     :     0.009861
      f0      :     0.002518  f :     0.018742
      f+1     :     0.000910
      f-1     :     0.002268
      f+2     :     0.003606
      f-2     :     0.000924
      f+3     :     0.004554
      f-3     :     0.003962
 65 H s       :     0.598783  s :     0.598783
      pz      :     0.088374  p :     0.325488
      px      :     0.076462
      py      :     0.160652
      dz2     :     0.007851  d :     0.083827
      dxz     :     0.002486
      dyz     :     0.025089
      dx2y2   :     0.027094
      dxy     :     0.021307
 66 H s       :     0.620872  s :     0.620872
      pz      :     0.124297  p :     0.367165
      px      :     0.153958
      py      :     0.088910
      dz2     :     0.017798  d :     0.095520
      dxz     :     0.028627
      dyz     :     0.005602
      dx2y2   :     0.020433
      dxy     :     0.023060
 67 O s       :     3.178296  s :     3.178296
      pz      :     1.417626  p :     4.443014
      px      :     1.554766
      py      :     1.470622
      dz2     :     0.034801  d :     0.088093
      dxz     :     0.006308
      dyz     :     0.015200
      dx2y2   :     0.004220
      dxy     :     0.027564
      f0      :     0.005714  f :     0.018617
      f+1     :     0.002890
      f-1     :     0.003798
      f+2     :     0.000223
      f-2     :     0.001340
      f+3     :     0.003407
      f-3     :     0.001245
 68 H s       :     0.603952  s :     0.603952
      pz      :     0.185903  p :     0.386839
      px      :     0.105323
      py      :     0.095614
      dz2     :     0.034536  d :     0.099650
      dxz     :     0.032180
      dyz     :     0.027601
      dx2y2   :     0.002338
      dxy     :     0.002995
 69 H s       :     0.640573  s :     0.640573
      pz      :     0.103928  p :     0.419588
      px      :     0.157324
      py      :     0.158336
      dz2     :     0.010170  d :     0.112062
      dxz     :     0.013055
      dyz     :     0.021493
      dx2y2   :     0.039861
      dxy     :     0.027483
 70 O s       :     3.202923  s :     3.202923
      pz      :     1.373339  p :     4.437426
      px      :     1.510198
      py      :     1.553890
      dz2     :     0.008552  d :     0.079517
      dxz     :     0.021451
      dyz     :     0.028885
      dx2y2   :     0.018497
      dxy     :     0.002131
      f0      :     0.002366  f :     0.018675
      f+1     :     0.000954
      f-1     :     0.003918
      f+2     :     0.005438
      f-2     :     0.002906
      f+3     :     0.001680
      f-3     :     0.001413
 71 H s       :     0.636083  s :     0.636083
      pz      :     0.138639  p :     0.386951
      px      :     0.105045
      py      :     0.143267
      dz2     :     0.029394  d :     0.103818
      dxz     :     0.023693
      dyz     :     0.027144
      dx2y2   :     0.012698
      dxy     :     0.010889
 72 H s       :     0.622209  s :     0.622209
      pz      :     0.101688  p :     0.362999
      px      :     0.157527
      py      :     0.103784
      dz2     :     0.020391  d :     0.095650
      dxz     :     0.022327
      dyz     :     0.012090
      dx2y2   :     0.020071
      dxy     :     0.020770
 73 O s       :     3.215764  s :     3.215764
      pz      :     1.386180  p :     4.520146
      px      :     1.555467
      py      :     1.578499
      dz2     :     0.008436  d :     0.066131
      dxz     :     0.028572
      dyz     :     0.015704
      dx2y2   :     0.002686
      dxy     :     0.010734
      f0      :     0.001998  f :     0.015976
      f+1     :     0.004130
      f-1     :     0.000471
      f+2     :     0.002587
      f-2     :     0.004752
      f+3     :     0.000921
      f-3     :     0.001117
 74 H s       :     0.611952  s :     0.611952
      pz      :     0.126154  p :     0.358396
      px      :     0.132251
      py      :     0.099992
      dz2     :     0.025270  d :     0.093165
      dxz     :     0.025653
      dyz     :     0.018114
      dx2y2   :     0.011455
      dxy     :     0.012673
 75 H s       :     0.628688  s :     0.628688
      pz      :     0.135921  p :     0.411643
      px      :     0.139940
      py      :     0.135782
      dz2     :     0.022636  d :     0.097168
      dxz     :     0.020433
      dyz     :     0.017261
      dx2y2   :     0.018945
      dxy     :     0.017892
 76 O s       :     3.236466  s :     3.236466
      pz      :     1.319817  p :     4.528484
      px      :     1.687245
      py      :     1.521422
      dz2     :     0.020855  d :     0.064637
      dxz     :     0.003346
      dyz     :     0.024809
      dx2y2   :     0.010900
      dxy     :     0.004727
      f0      :     0.003905  f :     0.017715
      f+1     :     0.001911
      f-1     :     0.004959
      f+2     :     0.003231
      f-2     :     0.001224
      f+3     :     0.001026
      f-3     :     0.001459
 77 H s       :     0.604780  s :     0.604780
      pz      :     0.108143  p :     0.439317
      px      :     0.120222
      py      :     0.210952
      dz2     :     0.019428  d :     0.098404
      dxz     :     0.009657
      dyz     :     0.021859
      dx2y2   :     0.022097
      dxy     :     0.025363
 78 H s       :     0.605022  s :     0.605022
      pz      :     0.140119  p :     0.345941
      px      :     0.104469
      py      :     0.101352
      dz2     :     0.026360  d :     0.089480
      dxz     :     0.027287
      dyz     :     0.028986
      dx2y2   :     0.003298
      dxy     :     0.003548
 79 O s       :     3.211954  s :     3.211954
      pz      :     1.459139  p :     4.512149
      px      :     1.459493
      py      :     1.593516
      dz2     :     0.010411  d :     0.067958
      dxz     :     0.013027
      dyz     :     0.017474
      dx2y2   :     0.019223
      dxy     :     0.007824
      f0      :     0.001528  f :     0.016413
      f+1     :     0.000995
      f-1     :     0.004124
      f+2     :     0.003898
      f-2     :     0.001494
      f+3     :     0.002207
      f-3     :     0.002166
 80 H s       :     0.624372  s :     0.624372
      pz      :     0.143299  p :     0.374978
      px      :     0.088497
      py      :     0.143183
      dz2     :     0.030087  d :     0.098467
      dxz     :     0.017846
      dyz     :     0.026299
      dx2y2   :     0.013208
      dxy     :     0.011027
 81 H s       :     0.617539  s :     0.617539
      pz      :     0.096648  p :     0.408285
      px      :     0.196372
      py      :     0.115265
      dz2     :     0.014662  d :     0.097307
      dxz     :     0.024872
      dyz     :     0.006013
      dx2y2   :     0.024049
      dxy     :     0.027711
 82 O s       :     3.158429  s :     3.158429
      pz      :     1.479079  p :     4.350351
      px      :     1.303695
      py      :     1.567577
      dz2     :     0.023574  d :     0.138819
      dxz     :     0.037855
      dyz     :     0.023359
      dx2y2   :     0.032708
      dxy     :     0.021324
      f0      :     0.001744  f :     0.024218
      f+1     :     0.006862
      f-1     :     0.001966
      f+2     :     0.003344
      f-2     :     0.004715
      f+3     :     0.002964
      f-3     :     0.002624
 83 H s       :     0.600413  s :     0.600413
      pz      :     0.151679  p :     0.434273
      px      :     0.132945
      py      :     0.149649
      dz2     :     0.029030  d :     0.103074
      dxz     :     0.018737
      dyz     :     0.021358
      dx2y2   :     0.018222
      dxy     :     0.015729
 84 H s       :     0.609929  s :     0.609929
      pz      :     0.098038  p :     0.361498
      px      :     0.158356
      py      :     0.105105
      dz2     :     0.008579  d :     0.098075
      dxz     :     0.031601
      dyz     :     0.001319
      dx2y2   :     0.023364
      dxy     :     0.033213
 85 O s       :     3.163015  s :     3.163015
      pz      :     1.449289  p :     4.381421
      px      :     1.427196
      py      :     1.504937
      dz2     :     0.008237  d :     0.092686
      dxz     :     0.029269
      dyz     :     0.024806
      dx2y2   :     0.025423
      dxy     :     0.004951
      f0      :     0.002214  f :     0.019173
      f+1     :     0.001910
      f-1     :     0.001553
      f+2     :     0.006454
      f-2     :     0.001700
      f+3     :     0.002560
      f-3     :     0.002782
 86 H s       :     0.605231  s :     0.605231
      pz      :     0.118430  p :     0.348129
      px      :     0.081091
      py      :     0.148608
      dz2     :     0.022651  d :     0.092561
      dxz     :     0.011413
      dyz     :     0.024198
      dx2y2   :     0.018469
      dxy     :     0.015831
 87 H s       :     0.653315  s :     0.653315
      pz      :     0.131376  p :     0.449749
      px      :     0.184575
      py      :     0.133797
      dz2     :     0.022094  d :     0.122713
      dxz     :     0.030241
      dyz     :     0.009924
      dx2y2   :     0.026883
      dxy     :     0.033572
 88 O s       :     3.191511  s :     3.191511
      pz      :     1.372319  p :     4.480126
      px      :     1.501047
      py      :     1.606760
      dz2     :     0.018804  d :     0.091937
      dxz     :     0.027356
      dyz     :     0.018758
      dx2y2   :     0.018429
      dxy     :     0.008590
      f0      :     0.003019  f :     0.017106
      f+1     :     0.000409
      f-1     :     0.004544
      f+2     :     0.003275
      f-2     :     0.003041
      f+3     :     0.000904
      f-3     :     0.001913
 89 H s       :     0.584523  s :     0.584523
      pz      :     0.133728  p :     0.526506
      px      :     0.268055
      py      :     0.124723
      dz2     :     0.018117  d :     0.098058
      dxz     :     0.022843
      dyz     :     0.011113
      dx2y2   :     0.023164
      dxy     :     0.022820
 90 H s       :     0.637879  s :     0.637879
      pz      :     0.156342  p :     0.403991
      px      :     0.104167
      py      :     0.143483
      dz2     :     0.033403  d :     0.107049
      dxz     :     0.026993
      dyz     :     0.030020
      dx2y2   :     0.008882
      dxy     :     0.007751
 91 O s       :     3.191669  s :     3.191669
      pz      :     1.486894  p :     4.432160
      px      :     1.375174
      py      :     1.570092
      dz2     :     0.001653  d :     0.090819
      dxz     :     0.042372
      dyz     :     0.023193
      dx2y2   :     0.004517
      dxy     :     0.019084
      f0      :     0.002461  f :     0.018367
      f+1     :     0.004227
      f-1     :     0.001714
      f+2     :     0.001781
      f-2     :     0.005922
      f+3     :     0.001213
      f-3     :     0.001049
 92 H s       :     0.621468  s :     0.621468
      pz      :     0.139045  p :     0.380213
      px      :     0.120990
      py      :     0.120178
      dz2     :     0.019496  d :     0.100967
      dxz     :     0.024202
      dyz     :     0.016971
      dx2y2   :     0.022061
      dxy     :     0.018237
 93 H s       :     0.627590  s :     0.627590
      pz      :     0.148689  p :     0.395858
      px      :     0.123763
      py      :     0.123406
      dz2     :     0.022426  d :     0.099833
      dxz     :     0.024212
      dyz     :     0.017750
      dx2y2   :     0.019586
      dxy     :     0.015857
 94 O s       :     3.230793  s :     3.230793
      pz      :     1.549173  p :     4.508800
      px      :     1.584267
      py      :     1.375360
      dz2     :     0.014881  d :     0.080823
      dxz     :     0.014394
      dyz     :     0.011727
      dx2y2   :     0.013016
      dxy     :     0.026806
      f0      :     0.000617  f :     0.017398
      f+1     :     0.002623
      f-1     :     0.002617
      f+2     :     0.000962
      f-2     :     0.003810
      f+3     :     0.004847
      f-3     :     0.001922
 95 H s       :     0.619280  s :     0.619280
      pz      :     0.134980  p :     0.372362
      px      :     0.143559
      py      :     0.093824
      dz2     :     0.025283  d :     0.097378
      dxz     :     0.021921
      dyz     :     0.014908
      dx2y2   :     0.019042
      dxy     :     0.016224
 96 H s       :     0.590079  s :     0.590079
      pz      :     0.092963  p :     0.467710
      px      :     0.144891
      py      :     0.229856
      dz2     :     0.009129  d :     0.092121
      dxz     :     0.005603
      dyz     :     0.023075
      dx2y2   :     0.025083
      dxy     :     0.029231
 97 O s       :     3.195075  s :     3.195075
      pz      :     1.619171  p :     4.518029
      px      :     1.555144
      py      :     1.343714
      dz2     :     0.011573  d :     0.080616
      dxz     :     0.016913
      dyz     :     0.017872
      dx2y2   :     0.019414
      dxy     :     0.014843
      f0      :     0.001532  f :     0.014769
      f+1     :     0.000732
      f-1     :     0.000917
      f+2     :     0.003401
      f-2     :     0.003832
      f+3     :     0.000122
      f-3     :     0.004233
 98 H s       :     0.610458  s :     0.610458
      pz      :     0.166466  p :     0.437180
      px      :     0.164041
      py      :     0.106673
      dz2     :     0.020187  d :     0.096454
      dxz     :     0.019991
      dyz     :     0.014870
      dx2y2   :     0.024032
      dxy     :     0.017374
 99 H s       :     0.626212  s :     0.626212
      pz      :     0.116573  p :     0.383632
      px      :     0.101599
      py      :     0.165461
      dz2     :     0.011279  d :     0.101640
      dxz     :     0.002573
      dyz     :     0.032955
      dx2y2   :     0.024691
      dxy     :     0.030143
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2411     6.0000    -0.2411     3.6434     3.6434    -0.0000
  1 H      0.7663     1.0000     0.2337     0.8919     0.8919    -0.0000
  2 H      0.7851     1.0000     0.2149     0.9376     0.9376     0.0000
  3 C      6.2251     6.0000    -0.2251     3.5931     3.5931     0.0000
  4 H      0.8730     1.0000     0.1270     1.0045     1.0045     0.0000
  5 H      0.7981     1.0000     0.2019     0.9759     0.9759     0.0000
  6 C      6.0189     6.0000    -0.0189     3.4979     3.4979    -0.0000
  7 H      0.8428     1.0000     0.1572     0.9728     0.9728     0.0000
  8 H      0.8498     1.0000     0.1502     1.0042     1.0042     0.0000
  9 C      6.2621     6.0000    -0.2621     3.6148     3.6148    -0.0000
 10 H      0.7904     1.0000     0.2096     0.9620     0.9620    -0.0000
 11 H      0.7893     1.0000     0.2107     0.9856     0.9856     0.0000
 12 O      8.6805     8.0000    -0.6805     1.9888     1.9888    -0.0000
 13 H      0.7225     1.0000     0.2775     0.9136     0.9136    -0.0000
 14 O      8.5583     8.0000    -0.5583     1.7830     1.7830    -0.0000
 15 H      0.7570     1.0000     0.2430     0.9917     0.9917     0.0000
 16 O      8.6185     8.0000    -0.6185     2.1046     2.1046     0.0000
 17 H      0.6941     1.0000     0.3059     0.9416     0.9416     0.0000
 18 H      0.7405     1.0000     0.2595     0.9451     0.9451     0.0000
 19 O      8.5296     8.0000    -0.5296     1.9571     1.9571     0.0000
 20 H      0.6847     1.0000     0.3153     0.9140     0.9140     0.0000
 21 H      0.7162     1.0000     0.2838     0.9468     0.9468     0.0000
 22 O      8.5305     8.0000    -0.5305     1.9507     1.9507     0.0000
 23 H      0.7022     1.0000     0.2978     0.9351     0.9351     0.0000
 24 H      0.7764     1.0000     0.2236     0.9924     0.9924    -0.0000
 25 O      8.5822     8.0000    -0.5822     2.0312     2.0312    -0.0000
 26 H      0.7038     1.0000     0.2962     0.9419     0.9419    -0.0000
 27 H      0.7675     1.0000     0.2325     0.9693     0.9693    -0.0000
 28 O      8.5518     8.0000    -0.5518     1.9152     1.9152     0.0000
 29 H      0.7113     1.0000     0.2887     0.9291     0.9291     0.0000
 30 H      0.7335     1.0000     0.2665     0.9636     0.9636    -0.0000
 31 O      8.6161     8.0000    -0.6161     1.8950     1.8950    -0.0000
 32 H      0.7069     1.0000     0.2931     0.9553     0.9553    -0.0000
 33 H      0.6650     1.0000     0.3350     0.8998     0.8998    -0.0000
 34 O      8.4892     8.0000    -0.4892     1.9087     1.9087     0.0000
 35 H      0.7936     1.0000     0.2064     0.9930     0.9930    -0.0000
 36 H      0.7323     1.0000     0.2677     0.9643     0.9643    -0.0000
 37 O      8.7119     8.0000    -0.7119     1.7734     1.7734     0.0000
 38 H      0.6644     1.0000     0.3356     0.8919     0.8919     0.0000
 39 H      0.6674     1.0000     0.3326     0.9020     0.9020     0.0000
 40 O      8.5726     8.0000    -0.5726     1.8958     1.8958    -0.0000
 41 H      0.6949     1.0000     0.3051     0.9644     0.9644    -0.0000
 42 H      0.7383     1.0000     0.2617     1.0131     1.0131     0.0000
 43 O      8.6456     8.0000    -0.6456     1.9180     1.9180     0.0000
 44 H      0.6493     1.0000     0.3507     0.9066     0.9066     0.0000
 45 H      0.6650     1.0000     0.3350     0.9163     0.9163     0.0000
 46 O      8.5976     8.0000    -0.5976     1.8826     1.8826     0.0000
 47 H      0.6714     1.0000     0.3286     0.9495     0.9495     0.0000
 48 H      0.7456     1.0000     0.2544     1.0264     1.0264     0.0000
 49 O      8.6013     8.0000    -0.6013     1.8623     1.8623     0.0000
 50 H      0.6507     1.0000     0.3493     0.8971     0.8971     0.0000
 51 H      0.7961     1.0000     0.2039     0.9897     0.9897    -0.0000
 52 O      8.5076     8.0000    -0.5076     1.9924     1.9924    -0.0000
 53 H      0.7223     1.0000     0.2777     0.9545     0.9545    -0.0000
 54 H      0.7297     1.0000     0.2703     0.9567     0.9567    -0.0000
 55 O      8.5642     8.0000    -0.5642     1.8687     1.8687    -0.0000
 56 H      0.7499     1.0000     0.2501     0.9887     0.9887    -0.0000
 57 H      0.6773     1.0000     0.3227     0.9201     0.9201     0.0000
 58 O      8.6629     8.0000    -0.6629     1.8112     1.8112     0.0000
 59 H      0.6606     1.0000     0.3394     0.9557     0.9557     0.0000
 60 H      0.7151     1.0000     0.2849     0.9543     0.9543    -0.0000
 61 O      8.6455     8.0000    -0.6455     1.8507     1.8507     0.0000
 62 H      0.7055     1.0000     0.2945     0.9587     0.9587     0.0000
 63 H      0.6245     1.0000     0.3755     0.8672     0.8672    -0.0000
 64 O      8.6124     8.0000    -0.6124     1.8911     1.8911    -0.0000
 65 H      0.6686     1.0000     0.3314     0.9374     0.9374    -0.0000
 66 H      0.7013     1.0000     0.2987     0.9586     0.9586    -0.0000
 67 O      8.5205     8.0000    -0.5205     1.9572     1.9572    -0.0000
 68 H      0.6741     1.0000     0.3259     0.9212     0.9212    -0.0000
 69 H      0.8081     1.0000     0.1919     1.0154     1.0154     0.0000
 70 O      8.4629     8.0000    -0.4629     1.9774     1.9774     0.0000
 71 H      0.7854     1.0000     0.2146     0.9930     0.9930     0.0000
 72 H      0.7202     1.0000     0.2798     0.9657     0.9657     0.0000
 73 O      8.5407     8.0000    -0.5407     1.8265     1.8265    -0.0000
 74 H      0.6890     1.0000     0.3110     0.9372     0.9372     0.0000
 75 H      0.7883     1.0000     0.2117     1.0602     1.0602    -0.0000
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601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9812 B(  0-C ,  2-H ) :   0.9729 B(  0-C ,  3-C ) :   0.6951 
B(  0-C , 14-O ) :   0.7481 B(  3-C ,  4-H ) :   1.0465 B(  3-C ,  5-H ) :   0.9929 
B(  3-C ,  6-C ) :   0.8456 B(  3-C ,  9-C ) :   0.1253 B(  6-C ,  7-H ) :   0.9746 
B(  6-C ,  8-H ) :   0.9998 B(  6-C ,  9-C ) :   0.7379 B(  9-C , 10-H ) :   0.9827 
B(  9-C , 11-H ) :   1.0163 B(  9-C , 12-O ) :   0.7780 B( 12-O , 13-H ) :   0.9286 
B( 14-O , 15-H ) :   0.9251 B( 16-O , 17-H ) :   0.9311 B( 16-O , 18-H ) :   0.9639 
B( 19-O , 20-H ) :   0.8869 B( 19-O , 21-H ) :   0.8962 B( 22-O , 23-H ) :   0.8969 
B( 22-O , 24-H ) :   0.9628 B( 25-O , 26-H ) :   0.9254 B( 25-O , 27-H ) :   0.9513 
B( 28-O , 29-H ) :   0.8806 B( 28-O , 30-H ) :   0.9298 B( 31-O , 32-H ) :   0.9499 
B( 31-O , 33-H ) :   0.8988 B( 34-O , 35-H ) :   0.9636 B( 34-O , 36-H ) :   0.8783 
B( 37-O , 38-H ) :   0.8194 B( 37-O , 39-H ) :   0.8923 B( 40-O , 41-H ) :   0.9471 
B( 40-O , 42-H ) :   0.9268 B( 43-O , 44-H ) :   0.9024 B( 43-O , 45-H ) :   0.9159 
B( 46-O , 47-H ) :   0.9414 B( 46-O , 48-H ) :   0.9575 B( 49-O , 50-H ) :   0.8285 
B( 49-O , 51-H ) :   0.9680 B( 52-O , 53-H ) :   0.9244 B( 52-O , 54-H ) :   0.9588 
B( 55-O , 56-H ) :   0.9276 B( 55-O , 57-H ) :   0.9130 B( 58-O , 59-H ) :   0.8791 
B( 58-O , 60-H ) :   0.8986 B( 61-O , 62-H ) :   0.9480 B( 61-O , 63-H ) :   0.8575 
B( 64-O , 65-H ) :   0.9228 B( 64-O , 66-H ) :   0.9488 B( 67-O , 68-H ) :   0.9177 
B( 67-O , 69-H ) :   1.0086 B( 70-O , 71-H ) :   0.9823 B( 70-O , 72-H ) :   0.9538 
B( 73-O , 74-H ) :   0.9231 B( 73-O , 75-H ) :   0.9457 B( 76-O , 77-H ) :   0.8976 
B( 76-O , 78-H ) :   0.9307 B( 79-O , 80-H ) :   0.9660 B( 79-O , 81-H ) :   0.9312 
B( 82-O , 83-H ) :   0.9256 B( 82-O , 84-H ) :   0.9312 B( 85-O , 86-H ) :   0.9333 
B( 85-O , 87-H ) :   0.9552 B( 88-O , 89-H ) :   0.8426 B( 88-O , 90-H ) :   0.9133 
B( 91-O , 92-H ) :   0.9120 B( 91-O , 93-H ) :   0.9444 B( 94-O , 95-H ) :   0.9032 
B( 94-O , 96-H ) :   0.8508 B( 97-O , 98-H ) :   0.8613 B( 97-O , 99-H ) :   0.9246 


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

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

Total SCF time: 0 days 0 hours 9 min 4 sec 

Total time                  ....     544.203 sec
Sum of individual times     ....     528.025 sec  ( 97.0%)

Fock matrix formation       ....     467.040 sec  ( 85.8%)
  Split-RI-J                ....      39.615 sec  (  8.5% of F)
  Chain of spheres X        ....     392.575 sec  ( 84.1% of F)
  XC integration            ....      27.704 sec  (  5.9% of F)
    Basis function eval.    ....       5.194 sec  ( 18.7% of XC)
    Density eval.           ....      10.903 sec  ( 39.4% of XC)
    XC-Functional eval.     ....       0.280 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.135 sec  ( 25.8% of XC)
Diagonalization             ....       9.730 sec  (  1.8%)
Density matrix formation    ....       1.774 sec  (  0.3%)
Population analysis         ....       3.067 sec  (  0.6%)
Initial guess               ....       4.961 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.729 sec  (  2.0%)
SOSCF solution              ....      10.296 sec  (  1.9%)
Grid generation             ....      20.426 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 973.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2619.058260250196
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  625
Basis set dimensions             ... 2488
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 ( 24.6 sec)
RI-J gradient            (SHARK) ... done (  9.1 sec)
COSX-gradient                    ... done (103.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1575 FIXED CARTESIAN COORDINATES
   1   C   :   -0.019173835   -0.032458110   -0.021274470
   2   H   :   -0.001291270   -0.005107392   -0.010326580
   3   H   :    0.002906882    0.021552754   -0.016061939
   4   C   :    0.016172482    0.024312006    0.029197271
   5   H   :   -0.006172475   -0.010918677    0.006334020
   6   H   :    0.008656940   -0.014981643   -0.006949057
   7   C   :    0.009452534   -0.003331843    0.007785833
   8   H   :    0.003106609    0.006683677   -0.007215160
   9   H   :   -0.004563352    0.000112165    0.003908723
  10   C   :    0.015503832    0.013366614   -0.017773388
  11   H   :   -0.002531167   -0.011617967    0.014649407
  12   H   :   -0.003508671    0.007149315    0.007255033
  13   O   :   -0.012033547   -0.006078733   -0.008746666
  14   H   :    0.007334428   -0.003344601    0.002639498
  15   O   :   -0.009305298    0.013926796    0.005479536
  16   H   :   -0.002005874   -0.001288392    0.002483367
  17   O   :    0.031280587   -0.022571403    0.007903279
  18   H   :   -0.006875655    0.020109826   -0.018345473
  19   H   :   -0.015197591    0.005927616    0.008058816
  20   O   :    0.024922106   -0.002238214    0.005707511
  21   H   :   -0.008439265    0.002926606   -0.009920575
  22   H   :   -0.007087004   -0.010269202    0.017361980
  23   O   :    0.040168173   -0.013091007    0.003041522
  24   H   :   -0.004515681    0.009227728   -0.006687386
  25   H   :   -0.036503746    0.004183219    0.002517249
  26   O   :   -0.001574085   -0.025509777   -0.033637464
  27   H   :    0.002108463    0.022989918    0.032775891
  28   H   :   -0.004414559    0.004535891    0.002458850
  29   O   :   -0.017124719    0.017335338    0.010423881
  30   H   :    0.005742812   -0.011144080    0.006624078
  31   H   :    0.009661800   -0.008531555   -0.017010229
  32   O   :   -0.006537217   -0.002566737   -0.002845519
  33   H   :    0.001788371   -0.001918143   -0.001416112
  34   H   :    0.000682769   -0.007257302   -0.000790223
  35   O   :    0.005102147    0.000804195    0.010219298
  36   H   :    0.003849237    0.010852602    0.008554643
  37   H   :   -0.006882461   -0.004582142   -0.011017346
  38   O   :    0.026550203   -0.004633363   -0.015214454
  39   H   :   -0.007985996    0.004782320    0.005364716
  40   H   :   -0.013130777   -0.007460228    0.018117220
  41   O   :    0.014143740    0.023493500   -0.012262519
  42   H   :   -0.000992106   -0.009850966   -0.001158738
  43   H   :   -0.016720708   -0.032851276    0.005907205
  44   O   :   -0.011159638    0.011746792   -0.038398119
  45   H   :    0.006462716    0.007522237    0.017905884
  46   H   :    0.002542978   -0.015387455    0.005140986
  47   O   :    0.015277054    0.017179613   -0.022348390
  48   H   :   -0.005121012    0.008715288    0.008472168
  49   H   :   -0.012790623   -0.017470695    0.018822494
  50   O   :    0.003460926    0.026909148    0.012516438
  51   H   :    0.001717465   -0.004336523    0.002352212
  52   H   :   -0.003837655   -0.028615689   -0.016090954
  53   O   :   -0.031217872   -0.036225591    0.011073254
  54   H   :    0.031258197    0.019519151   -0.012360483
  55   H   :    0.006186514    0.003785864    0.005564774
  56   O   :   -0.010011086    0.015154193    0.001212853
  57   H   :    0.010660576   -0.010474252   -0.003434025
  58   H   :    0.009393737    0.002207036   -0.009773613
  59   O   :   -0.040203004   -0.004943820   -0.029198339
  60   H   :    0.035172139    0.013603725    0.029362677
  61   H   :    0.007513070   -0.004162129    0.019735897
  62   O   :    0.006479117   -0.011414959    0.005127083
  63   H   :    0.010788742   -0.017558575   -0.001797791
  64   H   :   -0.012174324    0.015835346   -0.012703449
  65   O   :   -0.001041173   -0.040559900    0.016728261
  66   H   :    0.001255459    0.036708758    0.000753105
  67   H   :    0.002204421    0.008887944   -0.003573776
  68   O   :    0.013997169    0.033664788   -0.004505666
  69   H   :    0.001000194    0.011795406   -0.011513253
  70   H   :   -0.027762877   -0.033814870    0.008938914
  71   O   :   -0.003732710    0.000641279   -0.020189687
  72   H   :   -0.003311689   -0.006839946    0.012449513
  73   H   :    0.006754575    0.001970853   -0.002199423
  74   O   :    0.003791210   -0.007167955   -0.007379966
  75   H   :   -0.009486766    0.001359134    0.001439375
  76   H   :   -0.003136012   -0.006792320   -0.000273186
  77   O   :   -0.009416886   -0.005934767   -0.028974636
  78   H   :    0.000398999   -0.003313736    0.012040264
  79   H   :    0.012413524    0.018373961    0.012425527
  80   O   :    0.001899028    0.005758387   -0.002575502
  81   H   :   -0.005168927    0.000373276    0.002150007
  82   H   :   -0.004025009   -0.001490883    0.002278205
  83   O   :   -0.018739192    0.009837585   -0.001725605
  84   H   :    0.007861746   -0.000570287   -0.004814243
  85   H   :   -0.009590946   -0.006122433   -0.001658502
  86   O   :    0.064273529    0.000816333    0.052488977
  87   H   :    0.003216306    0.009629453    0.001093255
  88   H   :   -0.083116382   -0.012667394   -0.040966538
  89   O   :   -0.005879129    0.021010237    0.020817815
  90   H   :   -0.004970558    0.008505083   -0.018449240
  91   H   :   -0.000686886   -0.022194270   -0.027857978
  92   O   :   -0.010004935    0.003554336   -0.002116520
  93   H   :    0.014278347    0.000089535   -0.005507867
  94   H   :   -0.002096078   -0.002501373   -0.006065880
  95   O   :   -0.007991731    0.013041557    0.001003483
  96   H   :   -0.001298830   -0.013177240   -0.004241326
  97   H   :    0.008456593   -0.006972260    0.001598223
  98   O   :   -0.005614745    0.010881552    0.028615735
  99   H   :    0.006800585   -0.012759923   -0.006619505
 100   H   :    0.005729183   -0.011026096   -0.009364044
 101   Q   :   -0.015718038    0.210175835    0.154899267
 102   Q   :   -0.178088765   -0.195758900   -0.012271728
 103   Q   :    0.197497170   -0.032258875   -0.141970202
 104   Q   :   -0.040063603    0.183006163   -0.222404858
 105   Q   :   -0.178651956   -0.062136518    0.192804689
 106   Q   :    0.207214893   -0.119831671    0.034128978
 107   Q   :   -0.262598689   -0.132890386    0.007176186
 108   Q   :    0.161729266   -0.032079124   -0.243978649
 109   Q   :    0.106843827    0.164851965    0.233145265
 110   Q   :   -0.060509132    0.136054390   -0.233019875
 111   Q   :    0.194478543   -0.170053661    0.040545792
 112   Q   :   -0.134587499    0.036393702    0.183000805
 113   Q   :    0.169915904   -0.233469503   -0.035051088
 114   Q   :   -0.030324649    0.145565029    0.217493022
 115   Q   :   -0.137976529    0.085387954   -0.176588491
 116   Q   :    0.069663805    0.268586161   -0.149616782
 117   Q   :   -0.045312094   -0.238198612   -0.135621961
 118   Q   :   -0.013297149   -0.033924067    0.281970370
 119   Q   :    0.272494134    0.099377873    0.030094532
 120   Q   :   -0.129720593   -0.187673582    0.141337584
 121   Q   :   -0.139800502    0.089422262   -0.173176646
 122   Q   :    0.148857041    0.115138937    0.177772144
 123   Q   :   -0.168995824    0.080715834   -0.140796058
 124   Q   :    0.023644689   -0.195056255   -0.023099904
 125   Q   :   -0.196040308    0.054871957   -0.181767792
 126   Q   :    0.175553837    0.171637189    0.128903285
 127   Q   :    0.023240211   -0.230274611    0.043401982
 128   Q   :   -0.289975985   -0.138169669    0.044554496
 129   Q   :    0.244283710   -0.145670872    0.035412770
 130   Q   :    0.037652729    0.286906671   -0.085412891
 131   Q   :    0.141641378   -0.211855913    0.143180731
 132   Q   :   -0.049829617    0.000441008   -0.282941192
 133   Q   :   -0.094417352    0.206420695    0.137754455
 134   Q   :    0.225286001    0.097728655   -0.161172430
 135   Q   :   -0.001574116    0.018475391    0.275234320
 136   Q   :   -0.222869067   -0.121236004   -0.121268533
 137   Q   :    0.168871458    0.233238679    0.033972004
 138   Q   :    0.110956340   -0.267687391   -0.076255843
 139   Q   :   -0.287704141    0.029647549    0.031754694
 140   Q   :    0.059614618    0.178660211    0.144264909
 141   Q   :   -0.245144891   -0.117991114   -0.016230116
 142   Q   :    0.181867272   -0.078704812   -0.136091683
 143   Q   :    0.300281004    0.110173920    0.002540060
 144   Q   :   -0.172229586   -0.078497270    0.257603229
 145   Q   :   -0.121890376   -0.033149147   -0.261165736
 146   Q   :    0.138207847    0.027961167    0.219333318
 147   Q   :   -0.119928868   -0.208888697   -0.104940916
 148   Q   :   -0.019008320    0.174150670   -0.121160028
 149   Q   :   -0.115496521   -0.083083664    0.262375370
 150   Q   :    0.280155623    0.053083153    0.031175744
 151   Q   :   -0.171625131    0.034183106   -0.285858890
 152   Q   :   -0.153448010   -0.185443402   -0.170716864
 153   Q   :    0.297161627    0.083303143   -0.067559408
 154   Q   :   -0.143744082    0.098319731    0.228643657
 155   Q   :    0.004037996   -0.103866335    0.243435662
 156   Q   :    0.028116028   -0.149212128   -0.240406837
 157   Q   :   -0.031656822    0.251514237   -0.001312896
 158   Q   :   -0.222750754    0.140089387   -0.086265425
 159   Q   :    0.060229252   -0.258214802    0.012572675
 160   Q   :    0.156609455    0.120110506    0.071835164
 161   Q   :   -0.005112924   -0.184494251    0.179209264
 162   Q   :   -0.173872124    0.120271075   -0.151130099
 163   Q   :    0.171042517    0.072317346   -0.036723873
 164   Q   :   -0.001115420   -0.233317059   -0.184931650
 165   Q   :    0.181452671    0.062695650    0.221237813
 166   Q   :   -0.174513901    0.159535794   -0.039301905
 167   Q   :    0.201408209    0.223846904    0.061713851
 168   Q   :   -0.084498271   -0.058829536   -0.285497095
 169   Q   :   -0.109626586   -0.159027194    0.216719345
 170   Q   :    0.039414510    0.256751630   -0.072621189
 171   Q   :    0.221421380   -0.178259541    0.058769553
 172   Q   :   -0.253641934   -0.077814586    0.018028803
 173   Q   :   -0.178881175    0.166265227    0.132867144
 174   Q   :    0.270696231   -0.002262440    0.030076414
 175   Q   :   -0.084532731   -0.149552456   -0.155385072
 176   Q   :    0.015638162    0.034579162   -0.315023859
 177   Q   :   -0.014296762    0.241733079    0.191747731
 178   Q   :   -0.005181098   -0.279113834    0.125413104
 179   Q   :   -0.061309091   -0.258027121   -0.043805811
 180   Q   :   -0.048127100    0.161461279    0.189691959
 181   Q   :    0.113626599    0.089319223   -0.142405486
 182   Q   :   -0.010088951    0.302941270    0.078476075
 183   Q   :    0.056146692   -0.196538908    0.229747953
 184   Q   :   -0.050956843   -0.105870200   -0.303898302
 185   Q   :   -0.180071307    0.049292741   -0.229191370
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 465   Q   :   -0.085178858   -0.225490361    0.118344005
 466   Q   :   -0.056222276    0.228834232    0.133682465
 467   Q   :    0.226591031    0.181336705   -0.075271700
 468   Q   :   -0.200767617    0.080961171    0.133084821
 469   Q   :   -0.018359833   -0.269260635   -0.063302914
 470   Q   :    0.094026745   -0.072897760    0.292818127
 471   Q   :   -0.184241886   -0.154506674   -0.153421381
 472   Q   :    0.091178453    0.233328456   -0.143168165
 473   Q   :   -0.043952600   -0.157911306   -0.266545409
 474   Q   :   -0.097300932    0.241500915    0.036234430
 475   Q   :    0.136122915   -0.092910065    0.229957011
 476   Q   :   -0.086003901    0.255885424   -0.075611532
 477   Q   :    0.256613006   -0.080161378    0.064512721
 478   Q   :   -0.177586808   -0.173654784    0.000598166
 479   Q   :   -0.030924853    0.260283619    0.044761341
 480   Q   :    0.100629951   -0.202469122    0.191121467
 481   Q   :   -0.060659557   -0.056937248   -0.229580645
 482   Q   :    0.267807941    0.008251833    0.017678799
 483   Q   :   -0.135749174   -0.258656986   -0.070967549
 484   Q   :   -0.143267496    0.235039363    0.060011586
 485   Q   :   -0.019744138   -0.001449592    0.295038395
 486   Q   :   -0.181435939   -0.137270052   -0.153401969
 487   Q   :    0.188958800    0.145509748   -0.138365610
 488   Q   :    0.319144985    0.055465365    0.001116723
 489   Q   :   -0.177061905    0.142588483    0.144413205
 490   Q   :   -0.141298766   -0.206161990   -0.150835753
 491   Q   :    0.063667291   -0.206407345   -0.147107556
 492   Q   :    0.053027840    0.282665247   -0.053659024
 493   Q   :   -0.112180151   -0.070810679    0.189295185
 494   Q   :   -0.105275265    0.257121390   -0.048043239
 495   Q   :    0.231647279   -0.043318524    0.176644316
 496   Q   :   -0.134881694   -0.219946258   -0.133595346
 497   Q   :    0.139258250   -0.118030707   -0.154123507
 498   Q   :   -0.065287250    0.231150199    0.015202678
 499   Q   :   -0.077958698   -0.101417152    0.142154150
 500   Q   :    0.017472864    0.164947244   -0.201306066
 501   Q   :   -0.196323897   -0.119054123    0.143028490
 502   Q   :    0.174269748   -0.044360306    0.057367290
 503   Q   :   -0.280453434    0.009143691    0.005433269
 504   Q   :    0.162675570    0.238735097    0.053155866
 505   Q   :    0.119063503   -0.250667852   -0.064332162
 506   Q   :   -0.208841119   -0.099755108    0.158316318
 507   Q   :   -0.005916395    0.224930104   -0.094590349
 508   Q   :    0.205216166   -0.114931617   -0.057687016
 509   Q   :    0.237005640   -0.045467951   -0.139720510
 510   Q   :   -0.213454578    0.197286085   -0.013777844
 511   Q   :   -0.016810530   -0.150614900    0.163905807
 512   Q   :    0.130234627    0.060234673    0.254059563
 513   Q   :    0.086691667    0.115843470   -0.262769979
 514   Q   :   -0.228479829   -0.170074221    0.011359509
 515   Q   :   -0.174689818   -0.249115934   -0.115174204
 516   Q   :   -0.050218297    0.255954229   -0.106132432
 517   Q   :    0.227991728   -0.019307393    0.218356765
 518   Q   :    0.223928929   -0.081046557   -0.153330776
 519   Q   :    0.016111587    0.190899922    0.231596578
 520   Q   :   -0.240290881   -0.105322589   -0.068775760
 521   Q   :    0.236518137    0.163305012   -0.011386437
 522   Q   :   -0.169986941   -0.003250044    0.264449648
 523   Q   :   -0.071145202   -0.155862644   -0.253972095
 524   Q   :    0.251973890    0.179269113    0.050062530
 525   Q   :   -0.210812177   -0.018937862    0.158279999
 526   Q   :   -0.032754234   -0.157489881   -0.222737720
 527   Q   :    0.157533193    0.263326537   -0.002982758
 528   Q   :   -0.135284761   -0.093837375   -0.233892892
 529   Q   :   -0.008570637   -0.165328296    0.232507509
 530   Q   :   -0.007388553    0.178278447   -0.190944035
 531   Q   :    0.214417306   -0.097788635    0.142316703
 532   Q   :   -0.210498699   -0.081879923    0.051744055
 533   Q   :   -0.222215098   -0.037634559    0.165821183
 534   Q   :    0.059146730   -0.119665829   -0.269107356
 535   Q   :    0.157481019    0.148973833    0.101901254
 536   Q   :    0.016596876   -0.033933691   -0.252610314
 537   Q   :    0.167496906    0.134719795    0.115378304
 538   Q   :   -0.189318837   -0.091457263    0.146537920
 539   Q   :    0.212901044    0.142961394   -0.019729110
 540   Q   :   -0.059249335   -0.254839082    0.095519073
 541   Q   :   -0.155213052    0.118587756   -0.066598832
 542   Q   :    0.138535212    0.209755370    0.029751614
 543   Q   :   -0.204979281   -0.094008901    0.166298485
 544   Q   :    0.071417636   -0.119579809   -0.188207231
 545   Q   :   -0.070804804    0.070114779   -0.236653178
 546   Q   :   -0.174056492   -0.040814921    0.230851960
 547   Q   :    0.247697937   -0.031148345    0.013575565
 548   Q   :    0.160138488    0.192942522    0.118824683
 549   Q   :    0.118902811   -0.252184684   -0.130189082
 550   Q   :   -0.273645530    0.057334541    0.012430022
 551   Q   :   -0.155750659    0.125365178    0.183918288
 552   Q   :   -0.099437266   -0.148110071   -0.256113017
 553   Q   :    0.275356378    0.024500918    0.069700716
 554   Q   :   -0.149185653    0.263343713   -0.037888254
 555   Q   :   -0.035331818   -0.230785155   -0.132148845
 556   Q   :    0.176479811   -0.030258071    0.171290078
 557   Q   :    0.128866123   -0.231891018   -0.055993497
 558   Q   :   -0.287215490    0.052579606   -0.054740751
 559   Q   :    0.163814634    0.187416683    0.103409112
 560   Q   :   -0.056228679   -0.235469797   -0.148627131
 561   Q   :   -0.078247192    0.272157626   -0.036564005
 562   Q   :    0.133713889   -0.031688891    0.183754169
 563   Q   :    0.165157510   -0.092051274   -0.173969638
 564   Q   :   -0.078870036    0.271774081    0.035122842
 565   Q   :   -0.088869932   -0.163894777    0.147668913
 566   Q   :    0.239360489   -0.098033773   -0.160450382
 567   Q   :   -0.276486760    0.069024041   -0.117307233
 568   Q   :    0.034671398    0.018220746    0.280066150
 569   Q   :   -0.232370738    0.125712422   -0.151170415
 570   Q   :    0.163816310    0.127797762    0.166589245
 571   Q   :    0.060126444   -0.256999224   -0.033255359
 572   Q   :    0.218004038   -0.205608482   -0.007930819
 573   Q   :   -0.221907746    0.011404860   -0.130308985
 574   Q   :    0.007724821    0.190113725    0.143646963
 575   Q   :    0.154934186    0.227857590   -0.118623321
 576   Q   :   -0.086901253   -0.006744133    0.273165502
 577   Q   :   -0.068667215   -0.216255814   -0.160086046
 578   Q   :    0.259148242    0.085895156    0.109816935
 579   Q   :   -0.030675267   -0.138580310   -0.243376784
 580   Q   :   -0.226246454    0.055229067    0.132105359
 581   Q   :    0.241978926    0.005293735    0.117840809
 582   Q   :   -0.225256119   -0.160685994    0.065841164
 583   Q   :   -0.017335285    0.141892813   -0.182394917
 584   Q   :    0.054445481    0.184867816    0.147336410
 585   Q   :   -0.186106327   -0.042085239   -0.172044162
 586   Q   :    0.125711800   -0.155186280    0.028387718
 587   Q   :    0.062339758   -0.219594113    0.129683476
 588   Q   :   -0.261860902    0.150507335    0.020559384
 589   Q   :    0.193907552    0.090714427   -0.153985326
 590   Q   :   -0.244000235   -0.106568166    0.078436244
 591   Q   :    0.038075002    0.293682815   -0.042402431
 592   Q   :    0.211319915   -0.182623167   -0.042392504
 593   Q   :    0.234087922    0.005012792    0.164515359
 594   Q   :   -0.174571215    0.211739232   -0.035920545
 595   Q   :   -0.065388872   -0.220481496   -0.117100715
 596   Q   :   -0.042084130    0.008490696   -0.261089537
 597   Q   :   -0.093518592    0.218970824    0.161271706
 598   Q   :    0.139950378   -0.221773226    0.101022013
 599   Q   :    0.247223679   -0.026581778   -0.164057558
 600   Q   :   -0.045855778    0.224712429    0.174889999
 601   Q   :   -0.186440849   -0.192099363   -0.007118779
 602   Q   :    0.072724715    0.053275759   -0.263435901
 603   Q   :    0.199891290   -0.029400881    0.214684098
 604   Q   :   -0.267972227   -0.028554571    0.059905700
 605   Q   :    0.162516226   -0.183583212   -0.070773880
 606   Q   :   -0.128555868    0.158369499   -0.147503680
 607   Q   :   -0.025781591    0.031454683    0.224309495
 608   Q   :   -0.201297659   -0.139155012   -0.148557601
 609   Q   :    0.077655864    0.287341735   -0.059613741
 610   Q   :    0.133917682   -0.150519905    0.199254274
 611   Q   :    0.211362503    0.117514593    0.106561770
 612   Q   :   -0.191353521    0.083554064   -0.185539111
 613   Q   :   -0.023965037   -0.206576584    0.075346305
 614   Q   :    0.034732692    0.210019385   -0.173789390
 615   Q   :   -0.106946341   -0.283158533   -0.076952085
 616   Q   :    0.067523551    0.076983892    0.252826177
 617   Q   :    0.104897451   -0.256618430   -0.150693502
 618   Q   :    0.164808243    0.217033776    0.033189004
 619   Q   :   -0.272749205    0.033777216    0.112135682
 620   Q   :    0.128383809   -0.227527979    0.037816366
 621   Q   :    0.126166245    0.234529513   -0.025540754
 622   Q   :   -0.248894458   -0.008215367   -0.012242561
 623   Q   :    0.231354608    0.107402172    0.095973386
 624   Q   :   -0.029694475   -0.292297723   -0.045108338
 625   Q   :   -0.207106223    0.176780377   -0.050657084

Difference to translation invariance:
           :   -0.0009558859    0.0005907782    0.0004319994

Difference to rotation invariance:
           :   -0.0026056494   -0.0279462031    0.0371584880

Norm of the cartesian gradient     ...    6.3143572336
RMS gradient                       ...    0.1458238339
MAX gradient                       ...    0.3191449855

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

Total SCF gradient time            ...      170.872 sec

One electron gradient       ....      24.596 sec  ( 14.4%)
RI-J Coulomb gradient       ....       9.131 sec  (  5.3%)
COSX gradient               ....     103.105 sec  ( 60.3%)
XC gradient                 ....      14.163 sec  (  8.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 712.4 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                                         ... final041.orca.gbw
Electron density                                ... final041.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (23.011943, 21.117987 21.132488)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -2.49206       1.00689       1.41764
Nuclear contribution   :     24.79304      24.78957      -9.12639
                        -----------------------------------------
Total Dipole Moment    :     22.30098      25.79646      -7.70875
                        -----------------------------------------
Magnitude (a.u.)       :     34.96020
Magnitude (Debye)      :     88.86178



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001730     0.001553     0.001360 
Rotational constants in MHz :    51.868253    46.553354    40.784166 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    21.004313   -13.708927   -24.353645 
x,y,z [Debye]:    53.388720   -34.845323   -61.902046 

 

Timings for individual modules:

Sum of individual times         ...      736.344 sec (=  12.272 min)
GTO integral calculation        ...       12.263 sec (=   0.204 min)   1.7 %
SCF iterations                  ...      548.767 sec (=   9.146 min)  74.5 %
SCF Gradient evaluation         ...      175.315 sec (=   2.922 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 23 seconds 772 msec
