
                                 *****************
                                 * 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 = final064.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.92  11.3  9.01  #1
| 28>   H  11.49  12.25  8.74  #2
| 29>   H  9.87  11.59  9.18  #3
| 30>   C  11.49  10.5  10.17  #4
| 31>   H  11.12  9.46  10.39  #5
| 32>   H  12.59  10.36  9.97  #6
| 33>   C  11.36  11.2  11.53  #7
| 34>   H  11.58  12.34  11.52  #8
| 35>   H  12.07  10.69  12.23  #9
| 36>   C  10.02  11.11  12.15  #10
| 37>   H  9.21  10.98  11.34  #11
| 38>   H  9.73  11.97  12.7  #12
| 39>   O  9.82  9.98  13.1  #13
| 40>   H  10.08  10.16  14.02  #14
| 41>   O  10.87  10.49  7.77  #15
| 42>   H  10.25  9.74  7.94  #16
| 43>   O  13.14  9.38  6.8  #17
| 44>   H  12.27  9.88  6.96  #18
| 45>   H  13.03  8.9  5.95  #19
| 46>   O  9.12  14.1  9.96  #20
| 47>   H  8.87  13.55  9.21  #21
| 48>   H  9.9  14.56  9.71  #22
| 49>   O  9.08  14.35  12.97  #23
| 50>   H  9.87  14.86  13.15  #24
| 51>   H  9.02  14.29  12.01  #25
| 52>   O  13.82  13.27  12.57  #26
| 53>   H  13.6  13.73  11.78  #27
| 54>   H  14.74  13.54  12.68  #28
| 55>   O  13.48  14.15  9.98  #29
| 56>   H  14.12  14.81  9.76  #30
| 57>   H  12.61  14.6  9.75  #31
| 58>   O  7.85  12.71  7.83  #32
| 59>   H  7.38  11.97  8.27  #33
| 60>   H  7.63  12.78  6.9  #34
| 61>   O  9.21  12.86  15.21  #35
| 62>   H  9.03  13.45  14.45  #36
| 63>   H  8.57  12.13  15.1  #37
| 64>   O  8.36  7.41  13.32  #38
| 65>   H  9  8.1  13.06  #39
| 66>   H  8.86  6.71  13.81  #40
| 67>   O  14.11  8.47  11.76  #41
| 68>   H  14.97  8.37  11.23  #42
| 69>   H  14.23  9.37  12  #43
| 70>   O  7.84  10.74  16.17  #44
| 71>   H  7.6  10.78  17.1  #45
| 72>   H  8.49  10.05  16.1  #46
| 73>   O  14.66  11.69  8.93  #47
| 74>   H  14.72  12.07  8.02  #48
| 75>   H  14.22  12.34  9.5  #49
| 76>   O  15.96  9.09  6.28  #50
| 77>   H  15.1  8.96  6.57  #51
| 78>   H  16.54  8.37  6.57  #52
| 79>   O  13.18  14.34  14.92  #53
| 80>   H  13.41  13.9  14.08  #54
| 81>   H  12.44  13.76  15.24  #55
| 82>   O  6.48  9.05  14.19  #56
| 83>   H  7.4  8.79  14.17  #57
| 84>   H  6.44  9.81  14.79  #58
| 85>   O  12.94  7.79  9.29  #59
| 86>   H  13.1  8.15  10.12  #60
| 87>   H  13.17  8.57  8.75  #61
| 88>   O  10.09  7.08  9.95  #62
| 89>   H  9.83  6.17  10.25  #63
| 90>   H  11.03  7.09  9.89  #64
| 91>   O  11.24  12.09  5.48  #65
| 92>   H  10.95  13.04  5.43  #66
| 93>   H  10.9  11.74  6.32  #67
| 94>   O  11.27  15.56  9.03  #68
| 95>   H  11.53  15.81  8.14  #69
| 96>   H  11.36  16.37  9.52  #70
| 97>   O  15.63  16.1  9.07  #71
| 98>   H  15.61  16.47  8.16  #72
| 99>   H  16.52  15.72  9.27  #73
|100>   O  13.1  8.27  3.88  #74
|101>   H  13.83  8.79  3.52  #75
|102>   H  12.33  8.62  3.39  #76
|103>   O  10.98  15.88  13.96  #77
|104>   H  10.77  16.37  14.79  #78
|105>   H  11.72  15.38  14.23  #79
|106>   O  16.33  14.52  12.98  #80
|107>   H  17.16  14.44  13.49  #81
|108>   H  16  15.42  13.13  #82
|109>   O  8.71  8.76  8.04  #83
|110>   H  7.96  9.03  8.58  #84
|111>   H  9.11  7.91  8.41  #85
|112>   O  6.52  15.47  9.72  #86
|113>   H  6.2  15.63  10.67  #87
|114>   H  7.48  15.31  9.78  #88
|115>   O  10.56  9.22  16.04  #89
|116>   H  11.29  9.34  15.35  #90
|117>   H  10.83  9.61  16.85  #91
|118>   O  7.5  16.58  12.7  #92
|119>   H  8.12  17.06  13.17  #93
|120>   H  7.84  15.68  12.69  #94
|121>   O  15.2  10.85  13.28  #95
|122>   H  15.87  10.62  12.63  #96
|123>   H  14.76  11.55  12.89  #97
|124>   Q  0.6645  6.92$  1.85$  9.47$
|125>   Q  0.6645  5.54$  1.33$  10.03$
|126>   Q  -1.3290  6.07$  1.63$  9.42$
|127>   Q  0.6645  12.24$  2.58$  9.63$
|128>   Q  0.6645  12.27$  2.69$  11.14$
|129>   Q  -1.3290  12.56$  2.83$  10.39$
|130>   Q  0.6645  14.11$  12.19$  3.4$
|131>   Q  0.6645  12.84$  12.84$  2.57$
|132>   Q  -1.3290  13.59$  12.79$  3$
|133>   Q  0.6645  18.27$  9.28$  13.69$
|134>   Q  0.6645  18.72$  9.06$  15.06$
|135>   Q  -1.3290  18.41$  8.82$  14.33$
|136>   Q  0.6645  7.78$  7.03$  20.38$
|137>   Q  0.6645  7$  5.78$  19.71$
|138>   Q  -1.3290  7.3$  6.58$  19.77$
|139>   Q  0.6645  11.58$  12.89$  17.13$
|140>   Q  0.6645  10.74$  12.7$  15.82$
|141>   Q  -1.3290  11.4$  12.62$  16.34$
|142>   Q  0.6645  2.5$  7.82$  7.5$
|143>   Q  0.6645  2.99$  7.59$  6.12$
|144>   Q  -1.3290  2.53$  7.4$  6.78$
|145>   Q  0.6645  6.88$  4.29$  15.77$
|146>   Q  0.6645  6.94$  4.49$  14.22$
|147>   Q  -1.3290  6.58$  4.28$  14.97$
|148>   Q  0.6645  14.65$  5.85$  13.65$
|149>   Q  0.6645  13.96$  6.76$  12.7$
|150>   Q  -1.3290  14.08$  6.07$  13.08$
|151>   Q  0.6645  4.89$  8.27$  7.6$
|152>   Q  0.6645  5.41$  9.64$  8.23$
|153>   Q  -1.3290  4.95$  9.12$  7.74$
|154>   Q  0.6645  4.31$  13.04$  8.22$
|155>   Q  0.6645  5.38$  13.72$  9.14$
|156>   Q  -1.3290  4.79$  13.12$  8.91$
|157>   Q  0.6645  10.49$  3.63$  3.74$
|158>   Q  0.6645  10.18$  4.75$  2.58$
|159>   Q  -1.3290  10.53$  4.4$  3.32$
|160>   Q  0.6645  10.02$  6.18$  4.1$
|161>   Q  0.6645  10.59$  7.24$  5.07$
|162>   Q  -1.3290  10.03$  6.91$  4.51$
|163>   Q  0.6645  18.1$  11.41$  8.73$
|164>   Q  0.6645  16.57$  11.55$  9.11$
|165>   Q  -1.3290  17.42$  11.65$  9.22$
|166>   Q  0.6645  13.32$  2.06$  6.22$
|167>   Q  0.6645  13.48$  0.61$  5.66$
|168>   Q  -1.3290  13.53$  1.48$  5.64$
|169>   Q  0.6645  14.46$  11.45$  18.6$
|170>   Q  0.6645  14.02$  11.24$  20.21$
|171>   Q  -1.3290  13.99$  11.5$  19.36$
|172>   Q  0.6645  20.87$  10.35$  13.58$
|173>   Q  0.6645  21.22$  9.26$  12.6$
|174>   Q  -1.3290  20.81$  9.94$  12.86$
|175>   Q  0.6645  7.73$  2.76$  5.79$
|176>   Q  0.6645  8.06$  4.27$  6.2$
|177>   Q  -1.3290  8.16$  3.44$  6.14$
|178>   Q  0.6645  7.97$  19.66$  13.76$
|179>   Q  0.6645  8.35$  18.83$  14.97$
|180>   Q  -1.3290  8.42$  19.11$  14.17$
|181>   Q  0.6645  10.45$  21.38$  10.94$
|182>   Q  0.6645  9.41$  20.49$  10.6$
|183>   Q  -1.3290  9.74$  21.11$  11.06$
|184>   Q  0.6645  14.48$  2.74$  4.03$
|185>   Q  0.6645  15.5$  3.73$  4.02$
|186>   Q  -1.3290  14.87$  3.35$  3.68$
|187>   Q  0.6645  16.47$  13.79$  15.45$
|188>   Q  0.6645  15.09$  13.95$  15.59$
|189>   Q  -1.3290  15.84$  13.94$  15.92$
|190>   Q  0.6645  17.03$  10.98$  21.35$
|191>   Q  0.6645  16.56$  11.55$  19.97$
|192>   Q  -1.3290  16.82$  10.95$  20.52$
|193>   Q  0.6645  9.21$  8.62$  21.44$
|194>   Q  0.6645  8.32$  7.94$  22.4$
|195>   Q  -1.3290  8.73$  7.98$  21.7$
|196>   Q  0.6645  3.6$  3.92$  9.28$
|197>   Q  0.6645  4.97$  3.41$  9.15$
|198>   Q  -1.3290  4.43$  4$  9.32$
|199>   Q  0.6645  11.21$  17.65$  12.06$
|200>   Q  0.6645  10.26$  17.78$  10.88$
|201>   Q  -1.3290  11$  17.56$  11.24$
|202>   Q  0.6645  16.11$  14.43$  17.93$
|203>   Q  0.6645  16.57$  14.75$  19.48$
|204>   Q  -1.3290  16.11$  14.81$  18.74$
|205>   Q  0.6645  5.36$  1.76$  17.27$
|206>   Q  0.6645  5.24$  3.11$  16.55$
|207>   Q  -1.3290  5.49$  2.58$  17.15$
|208>   Q  0.6645  0.55$  14.73$  13.66$
|209>   Q  0.6645  2.08$  14.87$  13.87$
|210>   Q  -1.3290  1.28$  15.05$  13.98$
|211>   Q  0.6645  14.52$  3.83$  12.25$
|212>   Q  0.6645  15.05$  2.87$  11.2$
|213>   Q  -1.3290  14.97$  3.19$  11.97$
|214>   Q  0.6645  6.34$  10.34$  10.24$
|215>   Q  0.6645  5.76$  11.59$  9.39$
|216>   Q  -1.3290  6.32$  10.93$  9.59$
|217>   Q  0.6645  2.49$  9.31$  14.46$
|218>   Q  0.6645  3.61$  10.28$  13.96$
|219>   Q  -1.3290  2.88$  9.88$  13.92$
|220>   Q  0.6645  7.76$  16.92$  19.07$
|221>   Q  0.6645  9.1$  17.37$  18.81$
|222>   Q  -1.3290  8.38$  17.08$  18.54$
|223>   Q  0.6645  19.46$  12.32$  5.08$
|224>   Q  0.6645  17.86$  12.41$  5.27$
|225>   Q  -1.3290  18.69$  12.4$  5.54$
|226>   Q  0.6645  8.34$  14.74$  -0.71$
|227>   Q  0.6645  8.67$  15.17$  0.81$
|228>   Q  -1.3290  8.2$  15.09$  0.06$
|229>   Q  0.6645  6.5$  5.54$  4.72$
|230>   Q  0.6645  5.87$  5.24$  3.17$
|231>   Q  -1.3290  5.9$  5.34$  4.06$
|232>   Q  0.6645  7.99$  8.66$  3.14$
|233>   Q  0.6645  6.62$  9.02$  2.66$
|234>   Q  -1.3290  7.39$  8.75$  2.53$
|235>   Q  0.6645  2.93$  10.95$  3.59$
|236>   Q  0.6645  2.96$  10.99$  2.01$
|237>   Q  -1.3290  2.71$  11.22$  2.81$
|238>   Q  0.6645  5.52$  10.79$  1.51$
|239>   Q  0.6645  5.49$  12.22$  1.84$
|240>   Q  -1.3290  5.87$  11.53$  1.65$
|241>   Q  0.6645  7.05$  8.67$  19.37$
|242>   Q  0.6645  7.7$  10.12$  19.29$
|243>   Q  -1.3290  7.08$  9.53$  19.18$
|244>   Q  0.6645  8.67$  11.53$  3.25$
|245>   Q  0.6645  7.67$  12.26$  2.24$
|246>   Q  -1.3290  8.3$  12.19$  2.84$
|247>   Q  0.6645  18.61$  7.23$  11.12$
|248>   Q  0.6645  19.24$  8.58$  11.32$
|249>   Q  -1.3290  19.03$  7.94$  10.88$
|250>   Q  0.6645  17.78$  15.77$  4.75$
|251>   Q  0.6645  17.73$  15.79$  3.2$
|252>   Q  -1.3290  17.43$  15.84$  3.98$
|253>   Q  0.6645  13.56$  14.61$  3.65$
|254>   Q  0.6645  14.11$  16.01$  4.04$
|255>   Q  -1.3290  13.59$  15.46$  3.67$
|256>   Q  0.6645  1.6$  12.83$  12.92$
|257>   Q  0.6645  1.68$  11.45$  13.79$
|258>   Q  -1.3290  1.42$  12.25$  13.55$
|259>   Q  0.6645  9.95$  2.89$  5.52$
|260>   Q  0.6645  11.43$  3.2$  5.42$
|261>   Q  -1.3290  10.75$  2.71$  5.38$
|262>   Q  0.6645  11.77$  16.49$  2.84$
|263>   Q  0.6645  10.47$  17.29$  2.08$
|264>   Q  -1.3290  11.06$  17.03$  2.69$
|265>   Q  0.6645  15.27$  20.04$  8.69$
|266>   Q  0.6645  15.89$  19.03$  7.65$
|267>   Q  -1.3290  15.27$  19.39$  8.1$
|268>   Q  0.6645  1.12$  9.8$  4.5$
|269>   Q  0.6645  1.88$  10.32$  5.75$
|270>   Q  -1.3290  1.22$  9.99$  5.31$
|271>   Q  0.6645  15.53$  7.2$  2.23$
|272>   Q  0.6645  16.46$  7.63$  3.28$
|273>   Q  -1.3290  16.11$  7.11$  2.8$
|274>   Q  0.6645  13.38$  6.26$  15.2$
|275>   Q  0.6645  13.2$  5.39$  16.43$
|276>   Q  -1.3290  13.03$  6.03$  15.91$
|277>   Q  0.6645  15.93$  16.86$  4.75$
|278>   Q  0.6645  15.08$  18.17$  4.72$
|279>   Q  -1.3290  15.27$  17.36$  4.9$
|280>   Q  0.6645  7.99$  10.42$  0.85$
|281>   Q  0.6645  9.48$  10.73$  1.13$
|282>   Q  -1.3290  8.81$  10.58$  0.65$
|283>   Q  0.6645  3.11$  9.84$  17.17$
|284>   Q  0.6645  1.56$  9.82$  16.95$
|285>   Q  -1.3290  2.27$  10.1$  17.28$
|286>   Q  0.6645  5.4$  13.32$  20.84$
|287>   Q  0.6645  6.31$  14.24$  21.74$
|288>   Q  -1.3290  5.56$  13.97$  21.35$
|289>   Q  0.6645  3.05$  13.59$  6.44$
|290>   Q  0.6645  4.22$  14.26$  5.85$
|291>   Q  -1.3290  3.86$  13.72$  6.34$
|292>   Q  0.6645  2.28$  16.58$  11.87$
|293>   Q  0.6645  3.04$  16.38$  10.64$
|294>   Q  -1.3290  2.94$  16.27$  11.45$
|295>   Q  0.6645  16.84$  7.19$  8.34$
|296>   Q  0.6645  16.48$  6.31$  7.18$
|297>   Q  -1.3290  16.95$  6.86$  7.57$
|298>   Q  0.6645  9.61$  15.27$  5.17$
|299>   Q  0.6645  11.08$  15.44$  5.18$
|300>   Q  -1.3290  10.38$  15$  5.17$
|301>   Q  0.6645  10.07$  15.11$  2.81$
|302>   Q  0.6645  9.53$  13.73$  2.38$
|303>   Q  -1.3290  9.75$  14.52$  2.27$
|304>   Q  0.6645  17.43$  11.61$  1.55$
|305>   Q  0.6645  17.62$  10.04$  1.43$
|306>   Q  -1.3290  17.19$  10.78$  1.42$
|307>   Q  0.6645  5.32$  8.48$  15.94$
|308>   Q  0.6645  5.71$  9.32$  17.21$
|309>   Q  -1.3290  5.21$  8.87$  16.7$
|310>   Q  0.6645  8.76$  19.95$  7.08$
|311>   Q  0.6645  7.91$  18.71$  6.61$
|312>   Q  -1.3290  8.47$  19.15$  7.09$
|313>   Q  0.6645  20.22$  6.94$  9.62$
|314>   Q  0.6645  21.3$  7.44$  8.59$
|315>   Q  -1.3290  20.96$  6.91$  9.2$
|316>   Q  0.6645  10.59$  18.89$  14.17$
|317>   Q  0.6645  12.08$  18.45$  14.22$
|318>   Q  -1.3290  11.41$  18.92$  13.98$
|319>   Q  0.6645  9.86$  10.99$  18.84$
|320>   Q  0.6645  9.07$  11.24$  20.25$
|321>   Q  -1.3290  9.21$  11.23$  19.37$
|322>   Q  0.6645  13.51$  5.97$  9.14$
|323>   Q  0.6645  13.61$  4.61$  9.65$
|324>   Q  -1.3290  13.94$  5.29$  9.34$
|325>   Q  0.6645  18.94$  13.15$  7.28$
|326>   Q  0.6645  18.4$  13.86$  8.48$
|327>   Q  -1.3290  19.01$  13.67$  7.91$
|328>   Q  0.6645  7.76$  15.39$  17.25$
|329>   Q  0.6645  8$  14.12$  16.53$
|330>   Q  -1.3290  7.54$  14.78$  16.74$
|331>   Q  0.6645  8.07$  7.39$  10.6$
|332>   Q  0.6645  6.68$  7.58$  11.33$
|333>   Q  -1.3290  7.22$  7.42$  10.69$
|334>   Q  0.6645  5.02$  2.06$  4.48$
|335>   Q  0.6645  5.01$  3.6$  4.65$
|336>   Q  -1.3290  4.68$  2.81$  4.63$
|337>   Q  0.6645  13.17$  2.11$  13.35$
|338>   Q  0.6645  11.67$  1.72$  13.81$
|339>   Q  -1.3290  12.34$  1.84$  13.28$
|340>   Q  0.6645  14.8$  18.17$  10.16$
|341>   Q  0.6645  13.28$  18.48$  10.74$
|342>   Q  -1.3290  14.18$  18.44$  10.72$
|343>   Q  0.6645  17.57$  5.46$  12.67$
|344>   Q  0.6645  17.85$  4.87$  11.21$
|345>   Q  -1.3290  17.83$  5.47$  11.84$
|346>   Q  0.6645  15.6$  12.92$  4.88$
|347>   Q  0.6645  16.55$  13.67$  3.88$
|348>   Q  -1.3290  16.3$  13.04$  4.42$
|349>   Q  0.6645  18.05$  15.55$  10.42$
|350>   Q  0.6645  17.26$  14.33$  10.94$
|351>   Q  -1.3290  17.63$  14.79$  10.35$
|352>   Q  0.6645  12.31$  10.76$  18.87$
|353>   Q  0.6645  11.58$  9.51$  19.03$
|354>   Q  -1.3290  11.69$  10.23$  18.69$
|355>   Q  0.6645  15.38$  6.48$  9.91$
|356>   Q  0.6645  16.55$  6.49$  10.81$
|357>   Q  -1.3290  16.05$  6.81$  10.26$
|358>   Q  0.6645  12.22$  20.66$  12.41$
|359>   Q  0.6645  12.46$  22.19$  12.18$
|360>   Q  -1.3290  12.42$  21.36$  11.96$
|361>   Q  0.6645  5.16$  10.95$  19.29$
|362>   Q  0.6645  4.84$  12.32$  18.54$
|363>   Q  -1.3290  4.96$  11.8$  19.2$
|364>   Q  0.6645  14.15$  18.69$  19.3$
|365>   Q  0.6645  13.45$  17.48$  18.47$
|366>   Q  -1.3290  13.5$  18.19$  19.02$
|367>   Q  0.6645  10.71$  18.04$  16.56$
|368>   Q  0.6645  9.54$  17.27$  16.98$
|369>   Q  -1.3290  10.09$  17.53$  16.43$
|370>   Q  0.6645  19.86$  17.12$  10.99$
|371>   Q  0.6645  18.47$  17.64$  11.41$
|372>   Q  -1.3290  19.03$  17.02$  11.21$
|373>   Q  0.6645  20.27$  11.48$  11.58$
|374>   Q  0.6645  19.54$  12.5$  10.63$
|375>   Q  -1.3290  20.17$  12.01$  10.89$
|376>   Q  0.6645  13.63$  9.32$  16.82$
|377>   Q  0.6645  13.57$  7.86$  17.01$
|378>   Q  -1.3290  13.94$  8.61$  17.14$
|379>   Q  0.6645  16.03$  7.66$  0.37$
|380>   Q  0.6645  14.66$  7.44$  -0.27$
|381>   Q  -1.3290  15.18$  7.73$  0.31$
|382>   Q  0.6645  0.03$  7.91$  10.54$
|383>   Q  0.6645  1.21$  8.72$  11.08$
|384>   Q  -1.3290  0.57$  8.22$  11.14$
|385>   Q  0.6645  18.01$  17.33$  7.11$
|386>   Q  0.6645  18.44$  18.6$  7.98$
|387>   Q  -1.3290  17.92$  17.96$  7.68$
|388>   Q  0.6645  10.53$  10.68$  4.59$
|389>   Q  0.6645  9.35$  9.8$  4.83$
|390>   Q  -1.3290  9.9$  10.22$  4.36$
|391>   Q  0.6645  10.41$  2.5$  15.74$
|392>   Q  0.6645  11.7$  3.2$  16$
|393>   Q  -1.3290  11.03$  3$  15.56$
|394>   Q  0.6645  8.08$  5.59$  18.09$
|395>   Q  0.6645  8.89$  5.75$  16.86$
|396>   Q  -1.3290  8.44$  5.33$  17.39$
|397>   Q  0.6645  18.53$  16.46$  13.05$
|398>   Q  0.6645  18.07$  16.58$  14.44$
|399>   Q  -1.3290  18.51$  16.21$  13.85$
|400>   Q  0.6645  4.6$  16.06$  4.68$
|401>   Q  0.6645  4.71$  14.8$  3.81$
|402>   Q  -1.3290  4.94$  15.34$  4.42$
|403>   Q  0.6645  11.36$  2.71$  18.75$
|404>   Q  0.6645  11.87$  1.32$  18.72$
|405>   Q  -1.3290  11.45$  1.94$  19.08$
|406>   Q  0.6645  15.71$  8.9$  18.06$
|407>   Q  0.6645  16.5$  9.48$  19.23$
|408>   Q  -1.3290  16.38$  8.98$  18.56$
|409>   Q  0.6645  10.89$  5.98$  15.69$
|410>   Q  0.6645  10.29$  7.4$  15.92$
|411>   Q  -1.3290  10.26$  6.55$  15.68$
|412>   Q  0.6645  8.01$  18.01$  10.24$
|413>   Q  0.6645  8.68$  18.68$  8.98$
|414>   Q  -1.3290  8.64$  18.35$  9.8$
|415>   Q  0.6645  3.92$  5.56$  12.41$
|416>   Q  0.6645  4.26$  4.53$  11.27$
|417>   Q  -1.3290  4.38$  4.99$  11.99$
|418>   Q  0.6645  11.96$  5.39$  13.05$
|419>   Q  0.6645  11.42$  4.13$  13.79$
|420>   Q  -1.3290  11.46$  4.73$  13.18$
|421>   Q  0.6645  16.13$  20.06$  11.8$
|422>   Q  0.6645  14.78$  20.53$  11.89$
|423>   Q  -1.3290  15.58$  20.65$  11.87$
|424>   Q  0.6645  2.06$  12.29$  16.68$
|425>   Q  0.6645  1.67$  13.47$  15.84$
|426>   Q  -1.3290  1.79$  13.06$  16.56$
|427>   Q  0.6645  12.96$  4.43$  6.52$
|428>   Q  0.6645  13.39$  3.7$  7.86$
|429>   Q  -1.3290  12.87$  3.94$  7.22$
|430>   Q  0.6645  12.11$  17.48$  6.37$
|431>   Q  0.6645  13.38$  16.63$  5.95$
|432>   Q  -1.3290  12.56$  16.75$  6.2$
|433>   Q  0.6645  18.72$  14.28$  14.64$
|434>   Q  0.6645  19.05$  12.76$  14.68$
|435>   Q  -1.3290  18.61$  13.49$  14.84$
|436>   Q  0.6645  3.2$  13.2$  10.38$
|437>   Q  0.6645  2.71$  11.85$  11.05$
|438>   Q  -1.3290  2.68$  12.68$  10.82$
|439>   Q  0.6645  5.48$  9.7$  12.68$
|440>   Q  0.6645  4.43$  9.5$  11.65$
|441>   Q  -1.3290  5.21$  9.63$  11.89$
|442>   Q  0.6645  10.59$  18.73$  7.06$
|443>   Q  0.6645  11.68$  19.62$  7.61$
|444>   Q  -1.3290  11.36$  19.06$  7.08$
|445>   Q  0.6645  16.84$  6.59$  14.22$
|446>   Q  0.6645  16.76$  5.4$  15.22$
|447>   Q  -1.3290  16.59$  5.83$  14.53$
|448>   Q  0.6645  13.91$  17.83$  1.24$
|449>   Q  0.6645  13.77$  16.51$  2.06$
|450>   Q  -1.3290  14$  16.98$  1.38$
|451>   Q  0.6645  5.64$  13.88$  16.68$
|452>   Q  0.6645  4.34$  14.2$  17.25$
|453>   Q  -1.3290  4.95$  13.66$  17.04$
|454>   Q  0.6645  15.24$  14.03$  0.41$
|455>   Q  0.6645  15.26$  13.43$  1.81$
|456>   Q  -1.3290  15.6$  13.66$  1.07$
|457>   Q  0.6645  12.65$  20.33$  5.78$
|458>   Q  0.6645  13.81$  20.37$  6.79$
|459>   Q  -1.3290  13.37$  20.64$  6.12$
|460>   Q  0.6645  4.76$  3.2$  14.08$
|461>   Q  0.6645  3.48$  2.63$  13.46$
|462>   Q  -1.3290  4.14$  2.62$  13.95$
|463>   Q  0.6645  14.31$  9.72$  0.68$
|464>   Q  0.6645  13.96$  11.19$  1.12$
|465>   Q  -1.3290  13.83$  10.46$  0.71$
|466>   Q  0.6645  7.08$  10.12$  5.51$
|467>   Q  0.6645  7.33$  8.94$  6.5$
|468>   Q  -1.3290  7.2$  9.32$  5.73$
|469>   Q  0.6645  5.33$  5.67$  8.53$
|470>   Q  0.6645  6.5$  6.46$  9.02$
|471>   Q  -1.3290  5.95$  6.22$  8.45$
|472>   Q  0.6645  20.83$  13.75$  11.89$
|473>   Q  0.6645  20.03$  15.07$  12.21$
|474>   Q  -1.3290  20.68$  14.49$  12.26$
|475>   Q  0.6645  5.95$  17.92$  12.73$
|476>   Q  0.6645  4.4$  17.59$  12.47$
|477>   Q  -1.3290  5.1$  18$  12.79$
|478>   Q  0.6645  17.57$  16.4$  16.72$
|479>   Q  0.6645  16.34$  16.29$  15.68$
|480>   Q  -1.3290  17.02$  16.63$  16.06$
|481>   Q  0.6645  11.71$  18.64$  3.58$
|482>   Q  0.6645  10.88$  19.76$  4.13$
|483>   Q  -1.3290  11.53$  19.44$  3.68$
|484>   Q  0.6645  18.5$  5.87$  6.39$
|485>   Q  0.6645  19.82$  5.49$  5.67$
|486>   Q  -1.3290  19.02$  5.37$  5.92$
|487>   Q  0.6645  13.74$  13.95$  6.29$
|488>   Q  0.6645  13.26$  12.7$  5.73$
|489>   Q  -1.3290  13.83$  13.19$  6.07$
|490>   Q  0.6645  4.27$  10.19$  6.3$
|491>   Q  0.6645  3.79$  11.6$  6.03$
|492>   Q  -1.3290  3.85$  10.78$  5.89$
|493>   Q  0.6645  12.49$  4.33$  1.2$
|494>   Q  0.6645  13.85$  3.92$  1.94$
|495>   Q  -1.3290  13.31$  4.13$  1.28$
|496>   Q  0.6645  9.01$  13.02$  19.01$
|497>   Q  0.6645  10.01$  14.27$  19.25$
|498>   Q  -1.3290  9.25$  13.85$  19.19$
|499>   Q  0.6645  10.73$  13.02$  0.91$
|500>   Q  0.6645  11.87$  12.31$  0.32$
|501>   Q  -1.3290  11.42$  12.57$  0.95$
|502>   Q  0.6645  8.81$  1.93$  18.03$
|503>   Q  0.6645  8.76$  3.31$  17.3$
|504>   Q  -1.3290  8.75$  2.45$  17.36$
|505>   Q  0.6645  8.91$  1.05$  10.33$
|506>   Q  0.6645  9.12$  2.58$  10$
|507>   Q  -1.3290  8.87$  1.76$  9.85$
|508>   Q  0.6645  7.1$  18.3$  17.39$
|509>   Q  0.6645  7.34$  19.78$  16.76$
|510>   Q  -1.3290  6.97$  18.99$  16.84$
|511>   Q  0.6645  18.69$  9.18$  17.65$
|512>   Q  0.6645  19.94$  9.83$  16.88$
|513>   Q  -1.3290  19.14$  9.5$  16.96$
|514>   Q  0.6645  14.74$  5.31$  5.37$
|515>   Q  0.6645  15.91$  5.82$  4.61$
|516>   Q  -1.3290  15.53$  5.55$  5.3$
|517>   Q  0.6645  8.25$  6.61$  5.82$
|518>   Q  0.6645  7.16$  6.28$  6.8$
|519>   Q  -1.3290  7.65$  6.12$  6.13$
|520>   Q  0.6645  12.58$  14.56$  19.86$
|521>   Q  0.6645  12.97$  13.12$  19.25$
|522>   Q  -1.3290  12.49$  13.87$  19.37$
|523>   Q  0.6645  6.32$  4.91$  12.29$
|524>   Q  0.6645  7.52$  5.97$  12.5$
|525>   Q  -1.3290  7.13$  5.18$  12.35$
|526>   Q  0.6645  17.04$  3.54$  9.5$
|527>   Q  0.6645  18.38$  2.97$  9.89$
|528>   Q  -1.3290  17.76$  3.52$  9.9$
|529>   Q  0.6645  10.26$  4.47$  11.46$
|530>   Q  0.6645  8.73$  4.48$  11.37$
|531>   Q  -1.3290  9.5$  4.38$  11.06$
|532>   Q  0.6645  6.32$  16.02$  7.82$
|533>   Q  0.6645  6.2$  16.07$  6.28$
|534>   Q  -1.3290  6.11$  16.35$  7.06$
|535>   Q  0.6645  1.72$  7.12$  12.4$
|536>   Q  0.6645  2.75$  7.4$  13.48$
|537>   Q  -1.3290  2.4$  6.97$  12.83$
|538>   Q  0.6645  4.28$  5.66$  17.07$
|539>   Q  0.6645  4.72$  7.12$  17.66$
|540>   Q  -1.3290  4.58$  6.25$  17.66$
|541>   Q  0.6645  19.79$  16.32$  5.79$
|542>   Q  0.6645  19.09$  15.52$  6.88$
|543>   Q  -1.3290  19.13$  16.04$  6.23$
|544>   Q  0.6645  13.86$  3.51$  17.85$
|545>   Q  0.6645  13.64$  2.68$  16.69$
|546>   Q  -1.3290  13.49$  3.3$  17.16$
|547>   Q  0.6645  5.58$  18.26$  7.47$
|548>   Q  0.6645  4.86$  19.54$  7.01$
|549>   Q  -1.3290  5.13$  18.98$  7.6$
|550>   Q  0.6645  16.88$  10.74$  17.29$
|551>   Q  0.6645  16.58$  12.21$  17.02$
|552>   Q  -1.3290  16.46$  11.45$  17.39$
|553>   Q  0.6645  5.73$  12.37$  5.38$
|554>   Q  0.6645  6.92$  12.19$  4.3$
|555>   Q  -1.3290  6.53$  12.16$  5.07$
|556>   Q  0.6645  15.11$  10.25$  4.64$
|557>   Q  0.6645  15.76$  10.69$  3.25$
|558>   Q  -1.3290  15.12$  10.44$  3.81$
|559>   Q  0.6645  5.34$  5.96$  14.81$
|560>   Q  0.6645  5.65$  7.21$  13.9$
|561>   Q  -1.3290  5.2$  6.73$  14.46$
|562>   Q  0.6645  7.96$  15.24$  3$
|563>   Q  0.6645  6.81$  15.8$  3.8$
|564>   Q  -1.3290  7.62$  15.79$  3.51$
|565>   Q  0.6645  13.35$  15.38$  17.83$
|566>   Q  0.6645  14.74$  15.86$  18.06$
|567>   Q  -1.3290  13.95$  15.9$  17.76$
|568>   Q  0.6645  12.96$  6.62$  4.49$
|569>   Q  0.6645  12.18$  5.36$  4.5$
|570>   Q  -1.3290  12.73$  5.88$  4.81$
|571>   Q  0.6645  10.73$  9.33$  2.55$
|572>   Q  0.6645  11.82$  9.71$  1.48$
|573>   Q  -1.3290  11.26$  9.19$  1.88$
|574>   Q  0.6645  17.37$  10.76$  11.09$
|575>   Q  0.6645  17.19$  9.22$  10.94$
|576>   Q  -1.3290  17.11$  9.98$  11.33$
|577>   Q  0.6645  7.94$  5.43$  1.61$
|578>   Q  0.6645  8.75$  4.49$  0.68$
|579>   Q  -1.3290  8.65$  5.07$  1.31$
|580>   Q  0.6645  12.79$  11.32$  15.5$
|581>   Q  0.6645  13.85$  10.37$  14.85$
|582>   Q  -1.3290  13.11$  10.57$  15.19$
|583>   Q  0.6645  13.51$  16.96$  15.99$
|584>   Q  0.6645  13.63$  18.52$  15.88$
|585>   Q  -1.3290  13.52$  17.72$  15.59$
|586>   Q  0.6645  5.95$  8.29$  4.77$
|587>   Q  0.6645  5.02$  7.19$  4.24$
|588>   Q  -1.3290  5.24$  7.97$  4.43$
|589>   Q  0.6645  3.07$  16.66$  17.1$
|590>   Q  0.6645  4.34$  16.2$  16.37$
|591>   Q  -1.3290  3.73$  16.15$  16.99$
|592>   Q  0.6645  12.55$  21.28$  9.99$
|593>   Q  0.6645  12$  21.87$  8.7$
|594>   Q  -1.3290  12.48$  21.33$  9.17$
|595>   Q  0.6645  4.5$  12.32$  13.84$
|596>   Q  0.6645  5.08$  11.9$  15.18$
|597>   Q  -1.3290  4.94$  11.8$  14.38$
|598>   Q  0.6645  4.59$  8.89$  2.85$
|599>   Q  0.6645  4.37$  8.66$  1.29$
|600>   Q  -1.3290  4.63$  9.06$  2$
|601>   Q  0.6645  14.87$  17.42$  13.86$
|602>   Q  0.6645  15.16$  17.38$  12.36$
|603>   Q  -1.3290  15.32$  17.19$  13.17$
|604>   Q  0.6645  12.04$  7.31$  19.79$
|605>   Q  0.6645  10.67$  7.34$  20.37$
|606>   Q  -1.3290  11.26$  7.6$  19.85$
|607>   Q  0.6645  4.63$  14.36$  13.97$
|608>   Q  0.6645  3.89$  14.73$  12.72$
|609>   Q  -1.3290  4.1$  14.23$  13.35$
|610>   Q  0.6645  10.23$  5.96$  0.75$
|611>   Q  0.6645  11.24$  7.05$  0.91$
|612>   Q  -1.3290  11.01$  6.29$  0.71$
|613>   Q  0.6645  6.59$  18.89$  4.34$
|614>   Q  0.6645  7.53$  17.67$  4.48$
|615>   Q  -1.3290  7.12$  18.39$  4.72$
|616>   Q  0.6645  19.99$  7.57$  13.84$
|617>   Q  0.6645  20.9$  7.08$  12.8$
|618>   Q  -1.3290  20.71$  7.28$  13.56$
|619>   Q  0.6645  15.94$  2.88$  7.86$
|620>   Q  0.6645  15.64$  1.72$  8.8$
|621>   Q  -1.3290  15.64$  2.55$  8.53$
|622>   Q  0.6645  20.29$  8.83$  6.91$
|623>   Q  0.6645  21.78$  8.99$  6.63$
|624>   Q  -1.3290  21.12$  8.77$  7.07$
|625>   Q  0.6645  9.79$  0.94$  6.22$
|626>   Q  0.6645  8.29$  0.5$  6.39$
|627>   Q  -1.3290  9.15$  0.39$  6.37$
|628>   Q  0.6645  11.32$  2.41$  7.66$
|629>   Q  0.6645  10.21$  1.64$  8.37$
|630>   Q  -1.3290  11$  1.78$  8.16$
|631>   Q  0.6645  5.26$  6.09$  1.4$
|632>   Q  0.6645  6.47$  6.92$  1.83$
|633>   Q  -1.3290  6.06$  6.22$  1.64$
|634>   Q  0.6645  5.44$  16.86$  14.44$
|635>   Q  0.6645  6.35$  15.87$  15.21$
|636>   Q  -1.3290  5.61$  16.18$  14.92$
|637>   Q  0.6645  0.9$  12.68$  6.06$
|638>   Q  0.6645  0.99$  11.99$  7.28$
|639>   Q  -1.3290  1.24$  12.56$  6.77$
|640>   Q  0.6645  16.69$  18.38$  13.04$
|641>   Q  0.6645  17.99$  19.18$  13.3$
|642>   Q  -1.3290  17.35$  18.88$  12.83$
|643>   Q  0.6645  11.51$  5.14$  19.74$
|644>   Q  0.6645  10.33$  5.02$  18.65$
|645>   Q  -1.3290  10.99$  4.76$  19.17$
|646>   Q  0.6645  2.34$  4.31$  16.49$
|647>   Q  0.6645  3.05$  4.63$  15.19$
|648>   Q  -1.3290  3.01$  4.55$  16.02$
|649>   Q  0.6645  19$  10.74$  6.45$
|650>   Q  0.6645  17.78$  10$  6.77$
|651>   Q  -1.3290  18.57$  10.09$  6.74$
|652>   Q  0.6645  14.11$  5.32$  19.83$
|653>   Q  0.6645  13.41$  5.61$  21.22$
|654>   Q  -1.3290  13.65$  5.74$  20.42$
|655>   Q  0.6645  2.06$  10.06$  9.63$
|656>   Q  0.6645  3.53$  9.69$  9.21$
|657>   Q  -1.3290  2.83$  9.71$  9.71$
|658>   Q  0.6645  18.56$  7.14$  4.41$
|659>   Q  0.6645  18.48$  8.71$  4.85$
|660>   Q  -1.3290  18.5$  8$  4.31$
|661> *
|662> 
|663>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.920000   11.300000    9.010000
  H     11.490000   12.250000    8.740000
  H      9.870000   11.590000    9.180000
  C     11.490000   10.500000   10.170000
  H     11.120000    9.460000   10.390000
  H     12.590000   10.360000    9.970000
  C     11.360000   11.200000   11.530000
  H     11.580000   12.340000   11.520000
  H     12.070000   10.690000   12.230000
  C     10.020000   11.110000   12.150000
  H      9.210000   10.980000   11.340000
  H      9.730000   11.970000   12.700000
  O      9.820000    9.980000   13.100000
  H     10.080000   10.160000   14.020000
  O     10.870000   10.490000    7.770000
  H     10.250000    9.740000    7.940000
  O     13.140000    9.380000    6.800000
  H     12.270000    9.880000    6.960000
  H     13.030000    8.900000    5.950000
  O      9.120000   14.100000    9.960000
  H      8.870000   13.550000    9.210000
  H      9.900000   14.560000    9.710000
  O      9.080000   14.350000   12.970000
  H      9.870000   14.860000   13.150000
  H      9.020000   14.290000   12.010000
  O     13.820000   13.270000   12.570000
  H     13.600000   13.730000   11.780000
  H     14.740000   13.540000   12.680000
  O     13.480000   14.150000    9.980000
  H     14.120000   14.810000    9.760000
  H     12.610000   14.600000    9.750000
  O      7.850000   12.710000    7.830000
  H      7.380000   11.970000    8.270000
  H      7.630000   12.780000    6.900000
  O      9.210000   12.860000   15.210000
  H      9.030000   13.450000   14.450000
  H      8.570000   12.130000   15.100000
  O      8.360000    7.410000   13.320000
  H      9.000000    8.100000   13.060000
  H      8.860000    6.710000   13.810000
  O     14.110000    8.470000   11.760000
  H     14.970000    8.370000   11.230000
  H     14.230000    9.370000   12.000000
  O      7.840000   10.740000   16.170000
  H      7.600000   10.780000   17.100000
  H      8.490000   10.050000   16.100000
  O     14.660000   11.690000    8.930000
  H     14.720000   12.070000    8.020000
  H     14.220000   12.340000    9.500000
  O     15.960000    9.090000    6.280000
  H     15.100000    8.960000    6.570000
  H     16.540000    8.370000    6.570000
  O     13.180000   14.340000   14.920000
  H     13.410000   13.900000   14.080000
  H     12.440000   13.760000   15.240000
  O      6.480000    9.050000   14.190000
  H      7.400000    8.790000   14.170000
  H      6.440000    9.810000   14.790000
  O     12.940000    7.790000    9.290000
  H     13.100000    8.150000   10.120000
  H     13.170000    8.570000    8.750000
  O     10.090000    7.080000    9.950000
  H      9.830000    6.170000   10.250000
  H     11.030000    7.090000    9.890000
  O     11.240000   12.090000    5.480000
  H     10.950000   13.040000    5.430000
  H     10.900000   11.740000    6.320000
  O     11.270000   15.560000    9.030000
  H     11.530000   15.810000    8.140000
  H     11.360000   16.370000    9.520000
  O     15.630000   16.100000    9.070000
  H     15.610000   16.470000    8.160000
  H     16.520000   15.720000    9.270000
  O     13.100000    8.270000    3.880000
  H     13.830000    8.790000    3.520000
  H     12.330000    8.620000    3.390000
  O     10.980000   15.880000   13.960000
  H     10.770000   16.370000   14.790000
  H     11.720000   15.380000   14.230000
  O     16.330000   14.520000   12.980000
  H     17.160000   14.440000   13.490000
  H     16.000000   15.420000   13.130000
  O      8.710000    8.760000    8.040000
  H      7.960000    9.030000    8.580000
  H      9.110000    7.910000    8.410000
  O      6.520000   15.470000    9.720000
  H      6.200000   15.630000   10.670000
  H      7.480000   15.310000    9.780000
  O     10.560000    9.220000   16.040000
  H     11.290000    9.340000   15.350000
  H     10.830000    9.610000   16.850000
  O      7.500000   16.580000   12.700000
  H      8.120000   17.060000   13.170000
  H      7.840000   15.680000   12.690000
  O     15.200000   10.850000   13.280000
  H     15.870000   10.620000   12.630000
  H     14.760000   11.550000   12.890000
  Q      6.920000    1.850000    9.470000
  Q      5.540000    1.330000   10.030000
  Q      6.070000    1.630000    9.420000
  Q     12.240000    2.580000    9.630000
  Q     12.270000    2.690000   11.140000
  Q     12.560000    2.830000   10.390000
  Q     14.110000   12.190000    3.400000
  Q     12.840000   12.840000    2.570000
  Q     13.590000   12.790000    3.000000
  Q     18.270000    9.280000   13.690000
  Q     18.720000    9.060000   15.060000
  Q     18.410000    8.820000   14.330000
  Q      7.780000    7.030000   20.380000
  Q      7.000000    5.780000   19.710000
  Q      7.300000    6.580000   19.770000
  Q     11.580000   12.890000   17.130000
  Q     10.740000   12.700000   15.820000
  Q     11.400000   12.620000   16.340000
  Q      2.500000    7.820000    7.500000
  Q      2.990000    7.590000    6.120000
  Q      2.530000    7.400000    6.780000
  Q      6.880000    4.290000   15.770000
  Q      6.940000    4.490000   14.220000
  Q      6.580000    4.280000   14.970000
  Q     14.650000    5.850000   13.650000
  Q     13.960000    6.760000   12.700000
  Q     14.080000    6.070000   13.080000
  Q      4.890000    8.270000    7.600000
  Q      5.410000    9.640000    8.230000
  Q      4.950000    9.120000    7.740000
  Q      4.310000   13.040000    8.220000
  Q      5.380000   13.720000    9.140000
  Q      4.790000   13.120000    8.910000
  Q     10.490000    3.630000    3.740000
  Q     10.180000    4.750000    2.580000
  Q     10.530000    4.400000    3.320000
  Q     10.020000    6.180000    4.100000
  Q     10.590000    7.240000    5.070000
  Q     10.030000    6.910000    4.510000
  Q     18.100000   11.410000    8.730000
  Q     16.570000   11.550000    9.110000
  Q     17.420000   11.650000    9.220000
  Q     13.320000    2.060000    6.220000
  Q     13.480000    0.610000    5.660000
  Q     13.530000    1.480000    5.640000
  Q     14.460000   11.450000   18.600000
  Q     14.020000   11.240000   20.210000
  Q     13.990000   11.500000   19.360000
  Q     20.870000   10.350000   13.580000
  Q     21.220000    9.260000   12.600000
  Q     20.810000    9.940000   12.860000
  Q      7.730000    2.760000    5.790000
  Q      8.060000    4.270000    6.200000
  Q      8.160000    3.440000    6.140000
  Q      7.970000   19.660000   13.760000
  Q      8.350000   18.830000   14.970000
  Q      8.420000   19.110000   14.170000
  Q     10.450000   21.380000   10.940000
  Q      9.410000   20.490000   10.600000
  Q      9.740000   21.110000   11.060000
  Q     14.480000    2.740000    4.030000
  Q     15.500000    3.730000    4.020000
  Q     14.870000    3.350000    3.680000
  Q     16.470000   13.790000   15.450000
  Q     15.090000   13.950000   15.590000
  Q     15.840000   13.940000   15.920000
  Q     17.030000   10.980000   21.350000
  Q     16.560000   11.550000   19.970000
  Q     16.820000   10.950000   20.520000
  Q      9.210000    8.620000   21.440000
  Q      8.320000    7.940000   22.400000
  Q      8.730000    7.980000   21.700000
  Q      3.600000    3.920000    9.280000
  Q      4.970000    3.410000    9.150000
  Q      4.430000    4.000000    9.320000
  Q     11.210000   17.650000   12.060000
  Q     10.260000   17.780000   10.880000
  Q     11.000000   17.560000   11.240000
  Q     16.110000   14.430000   17.930000
  Q     16.570000   14.750000   19.480000
  Q     16.110000   14.810000   18.740000
  Q      5.360000    1.760000   17.270000
  Q      5.240000    3.110000   16.550000
  Q      5.490000    2.580000   17.150000
  Q      0.550000   14.730000   13.660000
  Q      2.080000   14.870000   13.870000
  Q      1.280000   15.050000   13.980000
  Q     14.520000    3.830000   12.250000
  Q     15.050000    2.870000   11.200000
  Q     14.970000    3.190000   11.970000
  Q      6.340000   10.340000   10.240000
  Q      5.760000   11.590000    9.390000
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  Q      7.760000   16.920000   19.070000
  Q      9.100000   17.370000   18.810000
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  Q      7.390000    8.750000    2.530000
  Q      2.930000   10.950000    3.590000
  Q      2.960000   10.990000    2.010000
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  Q      7.050000    8.670000   19.370000
  Q      7.700000   10.120000   19.290000
  Q      7.080000    9.530000   19.180000
  Q      8.670000   11.530000    3.250000
  Q      7.670000   12.260000    2.240000
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  Q     13.200000    5.390000   16.430000
  Q     13.030000    6.030000   15.910000
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  Q      1.560000    9.820000   16.950000
  Q      2.270000   10.100000   17.280000
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  Q      6.310000   14.240000   21.740000
  Q      5.560000   13.970000   21.350000
  Q      3.050000   13.590000    6.440000
  Q      4.220000   14.260000    5.850000
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  Q      5.210000    8.870000   16.700000
  Q      8.760000   19.950000    7.080000
  Q      7.910000   18.710000    6.610000
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  Q      9.860000   10.990000   18.840000
  Q      9.070000   11.240000   20.250000
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  Q      7.760000   15.390000   17.250000
  Q      8.000000   14.120000   16.530000
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  Q      8.070000    7.390000   10.600000
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  Q     11.510000    5.140000   19.740000
  Q     10.330000    5.020000   18.650000
  Q     10.990000    4.760000   19.170000
  Q      2.340000    4.310000   16.490000
  Q      3.050000    4.630000   15.190000
  Q      3.010000    4.550000   16.020000
  Q     19.000000   10.740000    6.450000
  Q     17.780000   10.000000    6.770000
  Q     18.570000   10.090000    6.740000
  Q     14.110000    5.320000   19.830000
  Q     13.410000    5.610000   21.220000
  Q     13.650000    5.740000   20.420000
  Q      2.060000   10.060000    9.630000
  Q      3.530000    9.690000    9.210000
  Q      2.830000    9.710000    9.710000
  Q     18.560000    7.140000    4.410000
  Q     18.480000    8.710000    4.850000
  Q     18.500000    8.000000    4.310000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.635809   21.353905   17.026432
   1 H     1.0000    0     1.008   21.712953   23.149145   16.516206
   2 H     1.0000    0     1.008   18.651597   21.901926   17.347686
   3 C     6.0000    0    12.011   21.712953   19.842124   19.218515
   4 H     1.0000    0     1.008   21.013755   17.876809   19.634255
   5 H     1.0000    0     1.008   23.791652   19.577563   18.840570
   6 C     6.0000    0    12.011   21.467289   21.164933   21.788542
   7 H     1.0000    0     1.008   21.883029   23.319220   21.769645
   8 H     1.0000    0     1.008   22.808994   20.201172   23.111351
   9 C     6.0000    0    12.011   18.935056   20.994857   22.960173
  10 H     1.0000    0     1.008   17.404378   20.749193   21.429494
  11 H     1.0000    0     1.008   18.387035   22.620022   23.999522
  12 O     8.0000    0    15.999   18.557111   18.859467   24.755412
  13 H     1.0000    0     1.008   19.048439   19.199618   26.493960
  14 O     8.0000    0    15.999   20.541323   19.823227   14.683172
  15 H     1.0000    0     1.008   19.369693   18.405933   15.004426
  16 O     8.0000    0    15.999   24.831001   17.725631   12.850138
  17 H     1.0000    0     1.008   23.186940   18.670494   13.152494
  18 H     1.0000    0     1.008   24.623132   16.818563   11.243870
  19 O     8.0000    0    15.999   17.234302   26.645138   18.821672
  20 H     1.0000    0     1.008   16.761871   25.605789   17.404378
  21 H     1.0000    0     1.008   18.708289   27.514413   18.349241
  22 O     8.0000    0    15.999   17.158713   27.117570   24.509748
  23 H     1.0000    0     1.008   18.651597   28.081330   24.849899
  24 H     1.0000    0     1.008   17.045330   27.004186   22.695611
  25 O     8.0000    0    15.999   26.116015   25.076666   23.753858
  26 H     1.0000    0     1.008   25.700275   25.945940   22.260974
  27 H     1.0000    0     1.008   27.854563   25.586892   23.961727
  28 O     8.0000    0    15.999   25.473508   26.739625   18.859467
  29 H     1.0000    0     1.008   26.682933   27.986844   18.443727
  30 H     1.0000    0     1.008   23.829447   27.590002   18.424830
  31 O     8.0000    0    15.999   14.834350   24.018419   14.796556
  32 H     1.0000    0     1.008   13.946179   22.620022   15.628035
  33 H     1.0000    0     1.008   14.418610   24.150700   13.039110
  34 O     8.0000    0    15.999   17.404378   24.301878   28.742734
  35 H     1.0000    0     1.008   17.064227   25.416817   27.306543
  36 H     1.0000    0     1.008   16.194953   22.922378   28.534865
  37 O     8.0000    0    15.999   15.798110   14.002871   25.171152
  38 H     1.0000    0     1.008   17.007535   15.306782   24.679823
  39 H     1.0000    0     1.008   16.742974   12.680062   26.097118
  40 O     8.0000    0    15.999   26.664036   16.005980   22.223179
  41 H     1.0000    0     1.008   28.289200   15.817008   21.221624
  42 H     1.0000    0     1.008   26.890803   17.706734   22.676714
  43 O     8.0000    0    15.999   14.815453   20.295659   30.556872
  44 H     1.0000    0     1.008   14.361919   20.371248   32.314317
  45 H     1.0000    0     1.008   16.043775   18.991748   30.424591
  46 O     8.0000    0    15.999   27.703385   22.090899   16.875254
  47 H     1.0000    0     1.008   27.816769   22.808994   15.155604
  48 H     1.0000    0     1.008   26.871906   23.319220   17.952398
  49 O     8.0000    0    15.999   30.160029   17.177611   11.867480
  50 H     1.0000    0     1.008   28.534865   16.931946   12.415501
  51 H     1.0000    0     1.008   31.256070   15.817008   12.415501
  52 O     8.0000    0    15.999   24.906590   27.098673   28.194714
  53 H     1.0000    0     1.008   25.341227   26.267193   26.607344
  54 H     1.0000    0     1.008   23.508193   26.002632   28.799426
  55 O     8.0000    0    15.999   12.245425   17.102022   26.815214
  56 H     1.0000    0     1.008   13.983973   16.610693   26.777419
  57 H     1.0000    0     1.008   12.169836   18.538213   27.949050
  58 O     8.0000    0    15.999   24.453056   14.720967   17.555556
  59 H     1.0000    0     1.008   24.755412   15.401268   19.124028
  60 H     1.0000    0     1.008   24.887693   16.194953   16.535104
  61 O     8.0000    0    15.999   19.067337   13.379261   18.802775
  62 H     1.0000    0     1.008   18.576008   11.659610   19.369693
  63 H     1.0000    0     1.008   20.843679   13.398158   18.689391
  64 O     8.0000    0    15.999   21.240522   22.846789   10.355699
  65 H     1.0000    0     1.008   20.692501   24.642029   10.261213
  66 H     1.0000    0     1.008   20.598015   22.185385   11.943069
  67 O     8.0000    0    15.999   21.297214   29.404139   17.064227
  68 H     1.0000    0     1.008   21.788542   29.876570   15.382371
  69 H     1.0000    0     1.008   21.467289   30.934817   17.990193
  70 O     8.0000    0    15.999   29.536419   30.424591   17.139816
  71 H     1.0000    0     1.008   29.498625   31.123789   15.420165
  72 H     1.0000    0     1.008   31.218276   29.706495   17.517761
  73 O     8.0000    0    15.999   24.755412   15.628035    7.332137
  74 H     1.0000    0     1.008   26.134912   16.610693    6.651836
  75 H     1.0000    0     1.008   23.300323   16.289439    6.406172
  76 O     8.0000    0    15.999   20.749193   30.008851   26.380577
  77 H     1.0000    0     1.008   20.352350   30.934817   27.949050
  78 H     1.0000    0     1.008   22.147590   29.063988   26.890803
  79 O     8.0000    0    15.999   30.859228   27.438823   24.528645
  80 H     1.0000    0     1.008   32.427700   27.287645   25.492406
  81 H     1.0000    0     1.008   30.235618   29.139577   24.812104
  82 O     8.0000    0    15.999   16.459515   16.554001   15.193398
  83 H     1.0000    0     1.008   15.042220   17.064227   16.213850
  84 H     1.0000    0     1.008   17.215405   14.947734   15.892597
  85 O     8.0000    0    15.999   12.321014   29.234063   18.368138
  86 H     1.0000    0     1.008   11.716302   29.536419   20.163378
  87 H     1.0000    0     1.008   14.135151   28.931707   18.481522
  88 O     8.0000    0    15.999   19.955508   17.423275   30.311207
  89 H     1.0000    0     1.008   21.335008   17.650042   29.007296
  90 H     1.0000    0     1.008   20.465734   18.160268   31.841885
  91 O     8.0000    0    15.999   14.172946   31.331659   23.999522
  92 H     1.0000    0     1.008   15.344576   32.238728   24.887693
  93 H     1.0000    0     1.008   14.815453   29.630906   23.980625
  94 O     8.0000    0    15.999   28.723837   20.503529   25.095563
  95 H     1.0000    0     1.008   29.989954   20.068892   23.867241
  96 H     1.0000    0     1.008   27.892358   21.826337   24.358570
  97 Q     0.6645    0     0.000   13.076905    3.495993   17.895706
  98 Q     0.6645    0     0.000   10.469083    2.513336   18.953953
  99 Q    -1.3290    0     0.000   11.470638    3.080254   17.801220
 100 Q     0.6645    0     0.000   23.130248    4.875493   18.198063
 101 Q     0.6645    0     0.000   23.186940    5.083363   21.051549
 102 Q    -1.3290    0     0.000   23.734960    5.347925   19.634255
 103 Q     0.6645    0     0.000   26.664036   23.035762    6.425069
 104 Q     0.6645    0     0.000   24.264084   24.264084    4.856596
 105 Q    -1.3290    0     0.000   25.681378   24.169597    5.669178
 106 Q     0.6645    0     0.000   34.525296   17.536659   25.870351
 107 Q     0.6645    0     0.000   35.375673   17.120919   28.459276
 108 Q    -1.3290    0     0.000   34.789858   16.667385   27.079775
 109 Q     0.6645    0     0.000   14.702069   13.284775   38.512619
 110 Q     0.6645    0     0.000   13.228083   10.922617   37.246502
 111 Q    -1.3290    0     0.000   13.795001   12.434398   37.359886
 112 Q     0.6645    0     0.000   21.883029   24.358570   32.371009
 113 Q     0.6645    0     0.000   20.295659   23.999522   29.895467
 114 Q    -1.3290    0     0.000   21.542878   23.848344   30.878125
 115 Q     0.6645    0     0.000    4.724315   14.777658   14.172946
 116 Q     0.6645    0     0.000    5.650281   14.343021   11.565124
 117 Q    -1.3290    0     0.000    4.781007   13.983973   12.812343
 118 Q     0.6645    0     0.000   13.001316    8.106925   29.800981
 119 Q     0.6645    0     0.000   13.114699    8.484870   26.871906
 120 Q    -1.3290    0     0.000   12.434398    8.088028   28.289200
 121 Q     0.6645    0     0.000   27.684488   11.054898   25.794762
 122 Q     0.6645    0     0.000   26.380577   12.774549   23.999522
 123 Q    -1.3290    0     0.000   26.607344   11.470638   24.717618
 124 Q     0.6645    0     0.000    9.240761   15.628035   14.361919
 125 Q     0.6645    0     0.000   10.223418   18.216960   15.552446
 126 Q    -1.3290    0     0.000    9.354144   17.234302   14.626480
 127 Q     0.6645    0     0.000    8.144720   24.642029   15.533549
 128 Q     0.6645    0     0.000   10.166727   25.927043   17.272097
 129 Q    -1.3290    0     0.000    9.051788   24.793207   16.837460
 130 Q     0.6645    0     0.000   19.823227    6.859706    7.067576
 131 Q     0.6645    0     0.000   19.237412    8.976199    4.875493
 132 Q    -1.3290    0     0.000   19.898816    8.314795    6.273891
 133 Q     0.6645    0     0.000   18.935056   11.678508    7.747877
 134 Q     0.6645    0     0.000   20.012200   13.681617    9.580911
 135 Q    -1.3290    0     0.000   18.953953   13.058008    8.522665
 136 Q     0.6645    0     0.000   34.204043   21.561775   16.497309
 137 Q     0.6645    0     0.000   31.312762   21.826337   17.215405
 138 Q    -1.3290    0     0.000   32.919029   22.015309   17.423275
 139 Q     0.6645    0     0.000   25.171152    3.892836   11.754097
 140 Q     0.6645    0     0.000   25.473508    1.152733   10.695850
 141 Q    -1.3290    0     0.000   25.567995    2.796795   10.658055
 142 Q     0.6645    0     0.000   27.325440   21.637364   35.148906
 143 Q     0.6645    0     0.000   26.493960   21.240522   38.191365
 144 Q    -1.3290    0     0.000   26.437269   21.731851   36.585098
 145 Q     0.6645    0     0.000   39.438584   19.558665   25.662481
 146 Q     0.6645    0     0.000   40.099989   17.498864   23.810549
 147 Q    -1.3290    0     0.000   39.325201   18.783878   24.301878
 148 Q     0.6645    0     0.000   14.607583    5.215644   10.941514
 149 Q     0.6645    0     0.000   15.231193    8.069131   11.716302
 150 Q    -1.3290    0     0.000   15.420165    6.500658   11.602918
 151 Q     0.6645    0     0.000   15.061117   37.152016   26.002632
 152 Q     0.6645    0     0.000   15.779213   35.583543   28.289200
 153 Q    -1.3290    0     0.000   15.911494   36.112666   26.777419
 154 Q     0.6645    0     0.000   19.747638   40.402345   20.673604
 155 Q     0.6645    0     0.000   17.782323   38.720488   20.031097
 156 Q    -1.3290    0     0.000   18.405933   39.892119   20.900371
 157 Q     0.6645    0     0.000   27.363234    5.177850    7.615596
 158 Q     0.6645    0     0.000   29.290755    7.048678    7.596699
 159 Q    -1.3290    0     0.000   28.100228    6.330583    6.954192
 160 Q     0.6645    0     0.000   31.123789   26.059323   29.196269
 161 Q     0.6645    0     0.000   28.515967   26.361680   29.460830
 162 Q    -1.3290    0     0.000   29.933262   26.342782   30.084440
 163 Q     0.6645    0     0.000   32.182036   20.749193   40.345653
 164 Q     0.6645    0     0.000   31.293865   21.826337   37.737831
 165 Q    -1.3290    0     0.000   31.785194   20.692501   38.777180
 166 Q     0.6645    0     0.000   17.404378   16.289439   40.515728
 167 Q     0.6645    0     0.000   15.722521   15.004426   42.329865
 168 Q    -1.3290    0     0.000   16.497309   15.080015   41.007057
 169 Q     0.6645    0     0.000    6.803014    7.407726   17.536659
 170 Q     0.6645    0     0.000    9.391939    6.443966   17.290994
 171 Q    -1.3290    0     0.000    8.371487    7.558905   17.612248
 172 Q     0.6645    0     0.000   21.183830   33.353666   22.790097
 173 Q     0.6645    0     0.000   19.388590   33.599331   20.560220
 174 Q    -1.3290    0     0.000   20.786987   33.183591   21.240522
 175 Q     0.6645    0     0.000   30.443488   27.268748   33.882790
 176 Q     0.6645    0     0.000   31.312762   27.873460   36.811865
 177 Q    -1.3290    0     0.000   30.443488   27.986844   35.413468
 178 Q     0.6645    0     0.000   10.128932    3.325918   32.635570
 179 Q     0.6645    0     0.000    9.902165    5.877048   31.274968
 180 Q    -1.3290    0     0.000   10.374596    4.875493   32.408803
 181 Q     0.6645    0     0.000    1.039349   27.835666   25.813659
 182 Q     0.6645    0     0.000    3.930630   28.100228   26.210501
 183 Q    -1.3290    0     0.000    2.418849   28.440378   26.418371
 184 Q     0.6645    0     0.000   27.438823    7.237651   23.149145
 185 Q     0.6645    0     0.000   28.440378    5.423514   21.164933
 186 Q    -1.3290    0     0.000   28.289200    6.028226   22.620022
 187 Q     0.6645    0     0.000   11.980864   19.539768   19.350796
 188 Q     0.6645    0     0.000   10.884823   21.901926   17.744528
 189 Q    -1.3290    0     0.000   11.943069   20.654707   18.122474
 190 Q     0.6645    0     0.000    4.705418   17.593350   27.325440
 191 Q     0.6645    0     0.000    6.821911   19.426385   26.380577
 192 Q    -1.3290    0     0.000    5.442411   18.670494   26.304988
 193 Q     0.6645    0     0.000   14.664275   31.974166   36.037077
 194 Q     0.6645    0     0.000   17.196508   32.824543   35.545749
 195 Q    -1.3290    0     0.000   15.835905   32.276522   35.035523
 196 Q     0.6645    0     0.000   36.774071   23.281426    9.599809
 197 Q     0.6645    0     0.000   33.750509   23.451501    9.958857
 198 Q    -1.3290    0     0.000   35.318981   23.432604   10.469083
 199 Q     0.6645    0     0.000   15.760316   27.854563   -1.341706
 200 Q     0.6645    0     0.000   16.383926   28.667145    1.530678
 201 Q    -1.3290    0     0.000   15.495754   28.515967    0.113384
 202 Q     0.6645    0     0.000   12.283220   10.469083    8.919507
 203 Q     0.6645    0     0.000   11.092692    9.902165    5.990432
 204 Q    -1.3290    0     0.000   11.149384   10.091138    7.672288
 205 Q     0.6645    0     0.000   15.098912   16.365028    5.933740
 206 Q     0.6645    0     0.000   12.509987   17.045330    5.026672
 207 Q    -1.3290    0     0.000   13.965076   16.535104    4.781007
 208 Q     0.6645    0     0.000    5.536898   20.692501    6.784117
 209 Q     0.6645    0     0.000    5.593589   20.768090    3.798350
 210 Q    -1.3290    0     0.000    5.121158   21.202727    5.310130
 211 Q     0.6645    0     0.000   10.431288   20.390145    2.853486
 212 Q     0.6645    0     0.000   10.374596   23.092453    3.477096
 213 Q    -1.3290    0     0.000   11.092692   21.788542    3.118048
 214 Q     0.6645    0     0.000   13.322569   16.383926   36.603995
 215 Q     0.6645    0     0.000   14.550891   19.124028   36.452817
 216 Q    -1.3290    0     0.000   13.379261   18.009090   36.244947
 217 Q     0.6645    0     0.000   16.383926   21.788542    6.141610
 218 Q     0.6645    0     0.000   14.494199   23.168042    4.232987
 219 Q    -1.3290    0     0.000   15.684727   23.035762    5.366822
 220 Q     0.6645    0     0.000   35.167803   13.662720   21.013755
 221 Q     0.6645    0     0.000   36.358331   16.213850   21.391700
 222 Q    -1.3290    0     0.000   35.961488   15.004426   20.560220
 223 Q     0.6645    0     0.000   33.599331   29.800981    8.976199
 224 Q     0.6645    0     0.000   33.504844   29.838776    6.047124
 225 Q    -1.3290    0     0.000   32.937927   29.933262    7.521110
 226 Q     0.6645    0     0.000   25.624686   27.608899    6.897500
 227 Q     0.6645    0     0.000   26.664036   30.254515    7.634494
 228 Q    -1.3290    0     0.000   25.681378   29.215166    6.935295
 229 Q     0.6645    0     0.000    3.023562   24.245186   24.415262
 230 Q     0.6645    0     0.000    3.174740   21.637364   26.059323
 231 Q    -1.3290    0     0.000    2.683411   23.149145   25.605789
 232 Q     0.6645    0     0.000   18.802775    5.461309   10.431288
 233 Q     0.6645    0     0.000   21.599570    6.047124   10.242316
 234 Q    -1.3290    0     0.000   20.314556    5.121158   10.166727
 235 Q     0.6645    0     0.000   22.242077   31.161584    5.366822
 236 Q     0.6645    0     0.000   19.785433   32.673365    3.930630
 237 Q    -1.3290    0     0.000   20.900371   32.182036    5.083363
 238 Q     0.6645    0     0.000   28.856118   37.870112   16.421720
 239 Q     0.6645    0     0.000   30.027748   35.961488   14.456405
 240 Q    -1.3290    0     0.000   28.856118   36.641790   15.306782
 241 Q     0.6645    0     0.000    2.116493   18.519316    8.503768
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 491 Q     0.6645    0     0.000   13.530439   11.867480   12.850138
 492 Q    -1.3290    0     0.000   14.456405   11.565124   11.584021
 493 Q     0.6645    0     0.000   23.772755   27.514413   37.529961
 494 Q     0.6645    0     0.000   24.509748   24.793207   36.377228
 495 Q    -1.3290    0     0.000   23.602679   26.210501   36.603995
 496 Q     0.6645    0     0.000   11.943069    9.278555   23.224734
 497 Q     0.6645    0     0.000   14.210741   11.281665   23.621577
 498 Q    -1.3290    0     0.000   13.473747    9.788781   23.338118
 499 Q     0.6645    0     0.000   32.200933    6.689631   17.952398
 500 Q     0.6645    0     0.000   34.733166    5.612487   18.689391
 501 Q    -1.3290    0     0.000   33.561536    6.651836   18.708289
 502 Q     0.6645    0     0.000   19.388590    8.447076   21.656261
 503 Q     0.6645    0     0.000   16.497309    8.465973   21.486186
 504 Q    -1.3290    0     0.000   17.952398    8.277000   20.900371
 505 Q     0.6645    0     0.000   11.943069   30.273413   14.777658
 506 Q     0.6645    0     0.000   11.716302   30.367899   11.867480
 507 Q    -1.3290    0     0.000   11.546227   30.897022   13.341467
 508 Q     0.6645    0     0.000    3.250329   13.454850   23.432604
 509 Q     0.6645    0     0.000    5.196747   13.983973   25.473508
 510 Q    -1.3290    0     0.000    4.535343   13.171391   24.245186
 511 Q     0.6645    0     0.000    8.088028   10.695850   32.257625
 512 Q     0.6645    0     0.000    8.919507   13.454850   33.372564
 513 Q    -1.3290    0     0.000    8.654946   11.810788   33.372564
 514 Q     0.6645    0     0.000   37.397680   30.840331   10.941514
 515 Q     0.6645    0     0.000   36.074872   29.328550   13.001316
 516 Q    -1.3290    0     0.000   36.150461   30.311207   11.772994
 517 Q     0.6645    0     0.000   26.191604    6.632939   33.731611
 518 Q     0.6645    0     0.000   25.775864    5.064466   31.539529
 519 Q    -1.3290    0     0.000   25.492406    6.236096   32.427700
 520 Q     0.6645    0     0.000   10.544672   34.506399   14.116254
 521 Q     0.6645    0     0.000    9.184069   36.925249   13.246980
 522 Q    -1.3290    0     0.000    9.694295   35.867002   14.361919
 523 Q     0.6645    0     0.000   31.898577   20.295659   32.673365
 524 Q     0.6645    0     0.000   31.331659   23.073556   32.163139
 525 Q    -1.3290    0     0.000   31.104892   21.637364   32.862337
 526 Q     0.6645    0     0.000   10.828131   23.375912   10.166727
 527 Q     0.6645    0     0.000   13.076905   23.035762    8.125822
 528 Q    -1.3290    0     0.000   12.339912   22.979070    9.580911
 529 Q     0.6645    0     0.000   28.553762   19.369693    8.768329
 530 Q     0.6645    0     0.000   29.782084   20.201172    6.141610
 531 Q    -1.3290    0     0.000   28.572659   19.728741    7.199857
 532 Q     0.6645    0     0.000   10.091138   11.262768   27.986844
 533 Q     0.6645    0     0.000   10.676953   13.624925   26.267193
 534 Q    -1.3290    0     0.000    9.826576   12.717857   27.325440
 535 Q     0.6645    0     0.000   15.042220   28.799426    5.669178
 536 Q     0.6645    0     0.000   12.869035   29.857673    7.180959
 537 Q    -1.3290    0     0.000   14.399713   29.838776    6.632939
 538 Q     0.6645    0     0.000   25.227844   29.063988   33.693817
 539 Q     0.6645    0     0.000   27.854563   29.971056   34.128454
 540 Q    -1.3290    0     0.000   26.361680   30.046646   33.561536
 541 Q     0.6645    0     0.000   24.490851   12.509987    8.484870
 542 Q     0.6645    0     0.000   23.016864   10.128932    8.503768
 543 Q    -1.3290    0     0.000   24.056214   11.111590    9.089583
 544 Q     0.6645    0     0.000   20.276761   17.631145    4.818802
 545 Q     0.6645    0     0.000   22.336563   18.349241    2.796795
 546 Q    -1.3290    0     0.000   21.278316   17.366583    3.552685
 547 Q     0.6645    0     0.000   32.824543   20.333453   20.957063
 548 Q     0.6645    0     0.000   32.484392   17.423275   20.673604
 549 Q    -1.3290    0     0.000   32.333214   18.859467   21.410597
 550 Q     0.6645    0     0.000   15.004426   10.261213    3.042459
 551 Q     0.6645    0     0.000   16.535104    8.484870    1.285014
 552 Q    -1.3290    0     0.000   16.346131    9.580911    2.475541
 553 Q     0.6645    0     0.000   24.169597   21.391700   29.290755
 554 Q     0.6645    0     0.000   26.172707   19.596460   28.062433
 555 Q    -1.3290    0     0.000   24.774310   19.974405   28.704940
 556 Q     0.6645    0     0.000   25.530200   32.049755   30.216721
 557 Q     0.6645    0     0.000   25.756967   34.997728   30.008851
 558 Q    -1.3290    0     0.000   25.549097   33.485947   29.460830
 559 Q     0.6645    0     0.000   11.243870   15.665830    9.013994
 560 Q     0.6645    0     0.000    9.486425   13.587131    8.012439
 561 Q    -1.3290    0     0.000    9.902165   15.061117    8.371487
 562 Q     0.6645    0     0.000    5.801459   31.482837   32.314317
 563 Q     0.6645    0     0.000    8.201411   30.613563   30.934817
 564 Q    -1.3290    0     0.000    7.048678   30.519077   32.106447
 565 Q     0.6645    0     0.000   23.716063   40.213372   18.878364
 566 Q     0.6645    0     0.000   22.676714   41.328311   16.440617
 567 Q    -1.3290    0     0.000   23.583782   40.307858   17.328789
 568 Q     0.6645    0     0.000    8.503768   23.281426   26.153810
 569 Q     0.6645    0     0.000    9.599809   22.487741   28.686043
 570 Q    -1.3290    0     0.000    9.335247   22.298768   27.174262
 571 Q     0.6645    0     0.000    8.673843   16.799665    5.385719
 572 Q     0.6645    0     0.000    8.258103   16.365028    2.437747
 573 Q    -1.3290    0     0.000    8.749432   17.120919    3.779452
 574 Q     0.6645    0     0.000   28.100228   32.919029   26.191604
 575 Q     0.6645    0     0.000   28.648248   32.843440   23.357015
 576 Q    -1.3290    0     0.000   28.950604   32.484392   24.887693
 577 Q     0.6645    0     0.000   22.752303   13.813898   37.397680
 578 Q     0.6645    0     0.000   20.163378   13.870590   38.493721
 579 Q    -1.3290    0     0.000   21.278316   14.361919   37.511064
 580 Q     0.6645    0     0.000    8.749432   27.136467   26.399474
 581 Q     0.6645    0     0.000    7.351035   27.835666   24.037316
 582 Q    -1.3290    0     0.000    7.747877   26.890803   25.227844
 583 Q     0.6645    0     0.000   19.331898   11.262768    1.417295
 584 Q     0.6645    0     0.000   21.240522   13.322569    1.719651
 585 Q    -1.3290    0     0.000   20.805885   11.886377    1.341706
 586 Q     0.6645    0     0.000   12.453295   35.696927    8.201411
 587 Q     0.6645    0     0.000   14.229638   33.391461    8.465973
 588 Q    -1.3290    0     0.000   13.454850   34.752064    8.919507
 589 Q     0.6645    0     0.000   37.775625   14.305227   26.153810
 590 Q     0.6645    0     0.000   39.495276   13.379261   24.188495
 591 Q    -1.3290    0     0.000   39.136228   13.757206   25.624686
 592 Q     0.6645    0     0.000   30.122235    5.442411   14.853247
 593 Q     0.6645    0     0.000   29.555317    3.250329   16.629590
 594 Q    -1.3290    0     0.000   29.555317    4.818802   16.119364
 595 Q     0.6645    0     0.000   38.342543   16.686282   13.058008
 596 Q     0.6645    0     0.000   41.158235   16.988638   12.528884
 597 Q    -1.3290    0     0.000   39.911016   16.572898   13.360364
 598 Q     0.6645    0     0.000   18.500419    1.776343   11.754097
 599 Q     0.6645    0     0.000   15.665830    0.944863   12.075350
 600 Q    -1.3290    0     0.000   17.290994    0.736993   12.037555
 601 Q     0.6645    0     0.000   21.391700    4.554240   14.475302
 602 Q     0.6645    0     0.000   19.294104    3.099151   15.817008
 603 Q    -1.3290    0     0.000   20.786987    3.363713   15.420165
 604 Q     0.6645    0     0.000    9.939959   11.508432    2.645617
 605 Q     0.6645    0     0.000   12.226528   13.076905    3.458199
 606 Q    -1.3290    0     0.000   11.451740   11.754097    3.099151
 607 Q     0.6645    0     0.000   10.280110   31.860783   27.287645
 608 Q     0.6645    0     0.000   11.999761   29.989954   28.742734
 609 Q    -1.3290    0     0.000   10.601364   30.575769   28.194714
 610 Q     0.6645    0     0.000    1.700754   23.961727   11.451740
 611 Q     0.6645    0     0.000    1.870829   22.657816   13.757206
 612 Q    -1.3290    0     0.000    2.343260   23.734960   12.793446
 613 Q     0.6645    0     0.000   31.539529   34.733166   24.642029
 614 Q     0.6645    0     0.000   33.996173   36.244947   25.133358
 615 Q    -1.3290    0     0.000   32.786748   35.678029   24.245186
 616 Q     0.6645    0     0.000   21.750748    9.713192   37.303194
 617 Q     0.6645    0     0.000   19.520871    9.486425   35.243392
 618 Q    -1.3290    0     0.000   20.768090    8.995096   36.226050
 619 Q     0.6645    0     0.000    4.421959    8.144720   31.161584
 620 Q     0.6645    0     0.000    5.763665    8.749432   28.704940
 621 Q    -1.3290    0     0.000    5.688076    8.598254   30.273413
 622 Q     0.6645    0     0.000   35.904797   20.295659   12.188734
 623 Q     0.6645    0     0.000   33.599331   18.897261   12.793446
 624 Q    -1.3290    0     0.000   35.092214   19.067337   12.736754
 625 Q     0.6645    0     0.000   26.664036   10.053343   37.473269
 626 Q     0.6645    0     0.000   25.341227   10.601364   40.099989
 627 Q    -1.3290    0     0.000   25.794762   10.847028   38.588208
 628 Q     0.6645    0     0.000    3.892836   19.010645   18.198063
 629 Q     0.6645    0     0.000    6.670733   18.311446   17.404378
 630 Q    -1.3290    0     0.000    5.347925   18.349241   18.349241
 631 Q     0.6645    0     0.000   35.073317   13.492645    8.333692
 632 Q     0.6645    0     0.000   34.922139   16.459515    9.165172
 633 Q    -1.3290    0     0.000   34.959933   15.117809    8.144720

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.140306976213     0.00000000     0.00000000
 H      1   2   0     1.102497165529   107.06361472     0.00000000
 C      1   2   3     1.520032894381   115.57669008   234.18585163
 H      4   1   2     1.125566524022   120.80962316   191.46537312
 H      4   1   2     1.126765281680   107.21872999   310.04252105
 C      4   1   2     1.535089573934   113.85026989    68.49985964
 H      7   4   1     1.161077086158   115.09024015   318.85288692
 H      7   4   1     1.119910710727   107.00227604   197.05252746
 C      7   4   1     1.479222768889   114.85375747    79.04143293
 H     10   7   4     1.152865993947   110.41663998   333.49453172
 H     10   7   4     1.061225706436   114.54890484   214.86524369
 O     10   7   4     1.489765082152   115.78797706    93.33934159
 H     13  10   7     0.972830920561   115.26654048    86.99571919
 O      1   2   3     1.481958164052   105.90845455   110.44142019
 H     15   1   2     0.987825895591   106.98740282   189.57232730
 O     15   1   2     2.706639983448   119.71730519    69.07464322
 H     17  15   1     1.016120071645    12.49795974   233.36188727
 H     17  15   1     0.982344135219   114.61827463   183.14552523
 O      3   1   2     2.733313008055   123.15308503   334.23461802
 H     20   3   1     0.963068014213    47.51183471   124.12055100
 H     20   3   1     0.939414711403    98.38873342    19.07337590
 O     12  10   7     2.481894437723   154.83175186    66.93918461
 H     23  12  10     0.957392291592   108.37132774   267.38893201
 H     23  12  10     0.963742704253    81.27096586    11.20348191
 O      8   7   4     2.642915057281   120.17664602   253.10677639
 H     26   8   7     0.940265919833    68.90265745   140.70601954
 H     26   8   7     0.965090669316   162.11558838    84.80347355
 O     27  26   8     1.852241884852   160.48971886   274.03342164
 H     29  27  26     0.945304183848   109.91456673   259.42328473
 H     29  27  26     1.006131204168   112.30817894   145.75037849
 O     21  20   3     1.910601999371   162.20449699   142.90326951
 H     32  21  20     0.980866963456   105.27748594   278.77742384
 H     32  21  20     0.958227530391   142.32225354    96.17943451
 O     23  12  10     2.693436466672    63.08603297   180.38047094
 H     35  23  12     0.978825827203     8.86657629   226.58011189
 H     35  23  12     0.977036335046   106.74288205   299.98725939
 O     13  10   7     2.963933197628   140.45803843   250.15438485
 H     38  13  10     0.976370831191    17.17172724    72.32658370
 H     38  13  10     0.990000000000   113.64386628   144.51217888
 O      6   4   1     3.014398779193   117.69532740   189.28749650
 H     41   6   4     1.015135458941   100.30687192   166.99769421
 H     41   6   4     0.939148550550    67.37649406   260.20123305
 O     37  35  23     1.899973684028   137.29755133   188.18700737
 H     44  37  35     0.961301201497   127.61196652    37.71679676
 H     44  37  35     0.950526170076   103.11216551   275.55955578
 O      6   4   1     2.671216951129   139.79706105    36.65101381
 H     47   6   4     0.987977732543   126.66766944   302.88360509
 H     47   6   4     0.970051545022    75.72118191    45.04483427
 O     17  15   1     2.882169321882   157.89717020   331.19305479
 H     50  17  15     0.916842407396    16.14327225   117.36482982
 H     50  17  15     0.968968523741   127.33191524   117.38568035
 O     26   8   7     2.660263144879   106.77328049   256.25522620
 H     53  26   8     0.975756117070     3.08755568    75.69290323
 H     53  26   8     0.993176721435   103.23723527    33.73632742
 O     38  13  10     2.642139284746    80.60315859   273.59690256
 H     56  38  13     0.956242647031    30.65730217   319.08672453
 H     56  38  13     0.969123315167   136.05440552   316.44011101
 O      6   4   1     2.681380241592   106.94966523   252.57849574
 H     59   6   4     0.918749149659    54.41341816   260.33316181
 H     59   6   4     0.976165969495    53.50087341   121.54896244
 O      5   4   1     2.630380200655   158.75716778    27.64097091
 H     62   5   4     0.992824254337   151.80331507   175.20529550
 H     62   5   4     0.941966029111    67.06343576    92.22178318
 O     15   1   2     2.817977998495   111.41958158   338.18637720
 H     65  15   1     0.994535067255   123.01966574   329.01699680
 H     65  15   1     0.971442226795    17.59737936   306.31466392
 O     31  29  27     1.798777362544   166.99706988   154.83695054
 H     68  31  29     0.960312449154   107.95144750    15.63760623
 H     68  31  29     0.950946896519   100.24387769   267.91395669
 O     30  29  27     2.102450950676   172.31395741   126.03345522
 H     71  30  29     0.982547708765   121.35841572    63.45921042
 H     71  30  29     0.988180145520   110.15029872   292.08703746
 O     19  17  15     2.164878749492   165.00084330   111.63741249
 H     74  19  17     0.965867485735   102.95305449    16.60194402
 H     74  19  17     0.977496803064   110.46544484   267.80960969
 O     24  23  12     1.711315283634   160.34097729   240.67312535
 H     77  24  23     0.986458311334   123.79568953   351.74290733
 H     77  24  23     0.933005894944   109.39045866   110.42481980
 O     28  26   8     1.891692363996   164.63487149   119.45856357
 H     80  28  26     0.977445650663   138.94439200   133.10978681
 H     80  28  26     0.970257697728   102.66121592   358.58592150
 O     16  15   1     1.828113782017   160.93457974    89.91182689
 H     83  16  15     0.962808392153   122.44931537   299.22935267
 H     83  16  15     1.009653405877    97.90972077   179.61809475
 O     20   3   1     2.948643756034   130.19433149   158.86435735
 H     86  20   3     1.015135458941   105.96300905   115.90094346
 H     86  20   3     0.975089739460    18.31147081   209.22940619
 O     46  44  37     2.231008740458   155.02907419    42.09002202
 H     89  46  44     1.011632344283   130.07140934   292.95383314
 H     89  46  44     0.938669270830    95.11206966    53.64925011
 O     87  86  20     2.591022964005   129.25938440    46.77200536
 H     92  87  86     0.914166286843   159.32623234    27.72550745
 H     92  87  86     0.962133046933    79.99040963   282.00236946
 O     43  41   6     2.183964285422   148.86426722   183.56166880
 H     95  43  41     0.961405221538    75.59064230    78.48287516
 H     95  43  41     0.914166286843    93.15838125   181.41745093
 Q     63  62   5     5.266773205673   148.40285960   159.98575165
 Q     98  63  62     1.577466322937   134.52065188   263.65437351
 Q     99  98  63     0.861974477580    25.33087643   111.81402669
 Q     63  62   5     4.368134613310   124.46658369   262.24549040
 Q    101  63  62     1.514298517466    79.02944077   114.62385120
 Q    102 101  63     0.816210757096    26.26286937   268.04476763
 Q     75  74  19     3.413619779647   127.68531995   300.42915911
 Q    104  75  74     1.650545364417   110.29185271   302.06960458
 Q    105 104  75     0.865967666833    20.14255318   185.17855155
 Q     96  95  43     2.946048200556   115.67592207   244.75485082
 Q    107  96  95     1.458698049632   131.13537859   350.22863944
 Q    107  96  95     0.800499843848   133.74990138    26.85960535
 Q     45  44  37     4.985308415735   126.59794586   211.35556035
 Q    110  45  44     1.618579624238   106.92812454   309.24337414
 Q    111 110  45     0.856504524215    23.20172178   356.57782317
 Q     55  53  26     2.251355147461   141.33126686   145.17272167
 Q    113  55  53     1.567737222879    63.25795149   171.66459939
 Q    114 113  55     0.844037913840    22.73697143    62.40611617
 Q     84  83  16     5.695796695810   125.50702943   150.75782741
 Q    116  84  83     1.482362978491    83.83524980   340.04830790
 Q    117 116  84     0.826619622317    26.92731194   138.10320420
 Q     40  38  13     3.690311639957   117.10190887   147.74406280
 Q    119  40  38     1.564001278772    50.89029494    66.61301863
 Q    119  40  38     0.854458893101    72.46935017    54.30959124
 Q     41   6   4     3.275377840799   158.02077245    34.51011784
 Q    122  41   6     1.485496549979    20.67204391     9.14105283
 Q    123 122  41     0.796806124474    25.12041794   166.26815115
 Q    116  84  83     2.434050122738     8.76629386   339.18747505
 Q    125 116 118     1.595054857991   119.67808123   145.81145958
 Q    126 125 116     0.849764673307    21.59297429   310.57588160
 Q     33  32  21     3.251507342757   101.37640016   109.68197371
 Q    128  33  32     1.566429059996    59.26107805   290.16945703
 Q    128  33  32     0.844334057112    58.79194297   261.43294038
 Q     74  19  17     5.325532837191   105.23855564   177.51616317
 Q    131  74  19     1.641980511456    61.10542364   135.05665004
 Q    131  74  19     0.878009111570    39.29948540   131.76585782
 Q    133 131  74     2.009203822413   125.42751810   293.90169903
 Q    134 133 131     1.545768417325   139.24666764    76.83966414
 Q    134 133 131     0.837317144217   163.62498216    83.68632141
 Q     47   6   4     3.457166469813   138.87510290   168.76173583
 Q    137  47   6     1.582687587618    10.59107439   298.73772173
 Q    138 137  47     0.862902080192    24.30076212   206.78021109
 Q    101  63  62     3.614540081393   114.64481579   308.59342982
 Q    140 101  63     1.562593997173   120.14501214   212.81102186
 Q    140 101  63     0.846699474430   144.97530489   209.15116743
 Q    113  55  53     3.539618623524   101.24734042   309.17771165
 Q    143 113  55     1.682200939246   103.61763879   161.83118898
 Q    144 143 113     0.889381807774    19.54626923   351.28856543
 Q    107  96  95     2.813716403620   124.45358037   243.26736604
 Q    146 107  96     1.506983742447    87.99299241   248.35054549
 Q    146 107  96     0.830722577038    77.25910018   271.52679702
 Q    131  74  19     3.546406632071   125.44766441    33.03629164
 Q    149 131  74     1.599093493202    75.87447096     2.79615473
 Q    150 149 131     0.838152730712    21.74643724   289.16947197
 Q     93  92  87     2.670318333083   125.92601382    80.52966936
 Q    152  93  92     1.515717651807    68.23037116   132.75735377
 Q    152  93  92     0.820426718239    55.03165081   157.52992157
 Q    152  93  92     4.130520548309   102.76038788   259.40248943
 Q    155 152  93     1.410425467722    57.25472892    51.84608308
 Q    155 152  93     0.769025357189    36.19050961    82.29094551
 Q    142 140 101     2.254373527169   102.17322523   193.03040193
 Q    158 142 140     1.421478103947   134.16022768    51.01283538
 Q    158 142 140     0.804176597521   159.90942627    26.98355947
 Q     81  80  28     2.177200036744   103.00505257   314.42795731
 Q    161  81  80     1.396280774057   111.67112340   346.21872193
 Q    161  81  80     0.800187478032   136.24621785   323.26019681
 Q    144 143 113     3.229133010577    95.97662632   199.11889945
 Q    164 144 143     1.565311470603    51.65137124    16.95259747
 Q    165 164 144     0.854458893101    23.85867211   270.00118624
 Q    110  45  44     2.386755119404    79.20635305   122.13136742
 Q    167 110  45     1.475161008161    67.69485509   138.63278770
 Q    168 167 110     0.812219182241    27.36252823    25.25497337
 Q     99  98  63     3.321776633069   100.00538669    54.75062734
 Q    170  99  98     1.467617116281    37.23808381     2.81358261
 Q    171 170  99     0.817679643870    27.67002748   225.69751352
 Q     77  24  23     2.606875524455    96.71564928   235.89653660
 Q    173  77  24     1.520460456572   124.65033679    15.27511606
 Q    173  77  24     0.851234397801   127.48439865   342.15294052
 Q    163 161  81     2.086408397222   120.53010152   229.20265383
 Q    176 163 161     1.648180815323   171.00626210   350.26000807
 Q    177 176 163     0.873384222436    21.49256482   152.38773474
 Q    119  40  38     3.310785405308   171.14480312   127.04196492
 Q    179 119 121     1.534698667491    31.91225380   298.09133159
 Q    180 179 119     0.838689453850    23.81953340   299.88605806
 Q     87  86  20     6.455431821342   133.42311961   226.55007781
 Q    182  87  86     1.550677271388    35.56828361   157.06517795
 Q    183 182  87     0.827345151675    23.59367171   124.57778786
 Q    124 123 122     2.429012144885   131.52098646   237.73872041
 Q    185 124 123     1.518222645069   151.96634315    26.53895201
 Q    185 124 123     0.830963296422   157.44244364    85.13312993
 Q    126 125 116     2.322713929867   136.98503021   101.91731550
 Q    188 126 125     1.619073809312    68.58808929   197.44208505
 Q    188 126 125     0.878066056741    63.43464906   172.05614422
 Q     58  56  38     3.995172086406    83.77251313   191.20842260
 Q    191  58  56     1.563745503591    40.59289901   254.15973560
 Q    192 191  58     0.833366666000    24.52514699   152.35238236
 Q    153 152  93     4.561381369717   156.12377691   248.57714181
 Q    194 153 152     1.437254326833    65.52470929   216.34520262
 Q    195 194 153     0.821827232452    29.78854288   330.56292954
 Q    137  47   6     4.000024999922   111.88055121   137.68208734
 Q    197 137  47     1.613753388842    64.41512468   359.52847604
 Q    198 197 137     0.872868833216    24.90557351    21.56200882
 Q    105 104  75     5.883740306982   174.86470908   322.84622171
 Q    200 105 106     1.613753388842    53.45634604   284.83504976
 Q    200 105 106     0.857321409974    75.87958151   279.77526518
 Q    150 149 131     2.497378625679   101.49876720    94.07146497
 Q    203 150 149     1.699823520251   133.01193702   328.80357090
 Q    204 203 150     0.896102672689    20.32251853   110.01995046
 Q    136 134 133     3.016786369632   105.97966383   154.74856658
 Q    206 136 134     1.495626958837   154.79499239    59.57553697
 Q    207 206 136     0.826256618733    28.14007584   255.71498896
 Q    117 116  84     4.206435545685   115.54850335   269.72265910
 Q    209 117 116     1.580790941270   128.39649069   199.87948823
 Q    209 117 116     0.854224794770   143.64361099   226.44159049
 Q    207 206 136     2.380210074762   139.23371949   178.89015266
 Q    212 207 206     1.467889641628   128.70154687   305.02933254
 Q    213 212 207     0.810308583195    26.89391387    59.52744595
 Q    110  45  44     2.059757267253    20.87969201   224.44641150
 Q    215 110  45     1.591037397423   127.26450419   299.14201113
 Q    216 215 110     0.862902080192    24.45915560   190.58430527
 Q    206 136 134     2.951508089096   113.03847367   210.65907869
 Q    218 206 136     1.597811002591   106.05192047   168.65715347
 Q    218 206 136     0.860581198958   128.97151465   170.59796594
 Q    107  96  95     3.304996217850    94.94207006   142.09673571
 Q    221 107  96     1.503130067559    51.87119525    92.48620568
 Q    222 221 107     0.804549563420    26.28494732   193.83655773
 Q    198 197 137     3.400941046240    93.46390101   115.13285127
 Q    224 198 197     1.550935201741    99.57306541    84.45943442
 Q    225 224 198     0.837197706638    23.24940777   101.52696448
 Q    106 105 104     1.932821771401    95.69182826   206.45947310
 Q    227 106 105     1.553898323572   158.01467725   219.56265362
 Q    228 227 106     0.842496290793    23.52988799   130.64420327
 Q    182  87  86     2.293490789168    64.23740058    64.84165698
 Q    230 182  87     1.633309523636   123.40201470   138.24942152
 Q    231 230 182     0.874757109145    21.02820472    13.45566129
 Q    151 150 149     1.972561786105   114.00906807   130.83733293
 Q    233 151 150     1.515420733658   148.20541620    27.43696145
 Q    233 151 150     0.831865373723   170.37351621    66.83635186
 Q    229 228 227     2.249933332346   111.24924680   169.48938611
 Q    236 229 228     1.705168613363   174.81218626    89.37176735
 Q    237 236 229     0.887580982221    18.09780871   220.69909060
 Q     72  71  30     3.625106894976   103.73014086   116.13413228
 Q    239  72  71     1.576737137255    40.16949549   150.06711122
 Q    240 239  72     0.846463230152    24.34215215    60.49360179
 Q    209 117 116     2.329527849157    51.81554342   293.01706489
 Q    242 209 117     1.552578500431    76.63387030    61.35464004
 Q    242 209 117     0.837973746605    99.95900177    67.59673937
 Q     75  74  19     2.661240312336   109.98741754   129.40617575
 Q    245  75  74     1.467071913711    83.27502015   243.92866652
 Q    246 245  75     0.789493508523    24.60202516   136.23106450
 Q    122  41   6     2.045360603903   100.05361986   294.13047446
 Q    248 122  41     1.517300233968   124.96277341   180.93233356
 Q    248 122  41     0.824317899842   149.36432947   175.19950471
 Q    226 225 224     1.970609042910   131.89145948   149.89501552
 Q    251 226 225     1.561889880881   147.23237270   326.06139323
 Q    251 226 225     0.841486779456   166.96305955   358.90280038
 Q    219 218 206     2.328110822104    86.00286859   320.50826661
 Q    254 219 218     1.547449514524    82.29844621   309.95264412
 Q    255 254 219     0.837735041645    24.54586716   232.29537153
 Q    191  58  56     2.830088337844    71.38970202   137.63023044
 Q    257 191  58     1.565662798945    69.27835581   172.63488121
 Q    258 257 191     0.831504660239    25.12282536   218.72461089
 Q    216 215 110     4.234678264048   116.64003772   241.15538571
 Q    260 216 215     1.576229678695   109.66305971   134.33203533
 Q    260 216 215     0.841546195999   134.60571409   133.27741426
 Q    128  33  32     2.249110935459   128.43245673    59.16032648
 Q    263 128  33     1.471699697629    89.03925996   318.23712601
 Q    264 263 128     0.813203541556    26.38709126    23.89752914
 Q    183 182  87     2.638958127747    91.75603934    33.86361139
 Q    266 183 182     1.459623239059   126.10890371   242.79408305
 Q    267 266 183     0.823528991597    29.10107395   326.13159396
 Q     52  50  17     2.148324928869   137.58725066   318.95700020
 Q    269  52  50     1.499866660740    69.60700366   120.20920614
 Q    270 269  52     0.821888070238    26.24949788    59.68081321
 Q     66  65  15     2.614593658678   165.73246053   278.44163264
 Q    272  66  65     1.479831071440    65.68234768   192.99637981
 Q    272  66  65     0.815965685553    40.01643992   197.67154476
 Q    238 237 236     2.163538767852    89.65090911   288.39126418
 Q    275 238 237     1.543016526159   159.77800978    63.08742122
 Q    276 275 238     0.827405583738    24.50519403   328.71245091
 Q    198 197 137     3.829268859717    89.15807950   208.25371456
 Q    278 198 197     1.586001261034   105.47749496    79.29648875
 Q    279 278 198     0.855920557061    23.77379587   109.76149275
 Q     58  56  38     2.084658245373    82.14804058   247.21104192
 Q    281  58  56     1.571814238388    88.36485184   156.08259908
 Q    282 281  58     0.844156383616    23.07485032   139.69904717
 Q    156 155 152     3.620013812128   117.44716273   174.73223390
 Q    284 156 155     1.575119043120   120.29659420   163.34171881
 Q    284 156 155     0.850999412456   100.95241235   149.93766984
 Q    223 222 221     2.000924786193   125.92339868   227.41555854
 Q    287 223 222     1.573944090494   131.40731567   319.51670077
 Q    287 223 222     0.851410594249   147.68771023   348.99188906
 Q    154 152  93     2.181123563671   127.82967686   107.75815121
 Q    290 154 152     1.554413072513   169.18069334   209.38358937
 Q    290 154 152     0.842258867570   164.79958472   339.89317223
 Q    216 215 110     2.371708245126   135.71848844    48.08992231
 Q    293 216 215     1.635451008132    56.80874054   240.18090385
 Q    293 216 215     0.872353139503    46.13556270   215.09307062
 Q     59   6   4     1.913060375419   166.07545682   232.53085075
 Q    296  59  60     1.455918953788   151.84530617    44.85390577
 Q    297 296  59     0.816945530620    28.02908489   232.00593095
 Q    199 198 197     1.911177647421   113.67253657   160.49447441
 Q    299 199 198     1.495225735466   150.43227710   354.46594955
 Q    299 199 198     0.819878039711   163.66743721   286.62801814
 Q    196 195 194     2.214633152466   134.90361720   231.70306746
 Q    302 196 195     1.479493156456   153.26646194    13.52212140
 Q    302 196 195     0.824984848346   177.42920833   283.76741012
 Q     62   5   4     2.144527920079   100.79789354   260.18065053
 Q    305  62   5     1.581486642372   170.11574279   278.97865123
 Q    306 305  62     0.852525659438    22.21263494   200.59683041
 Q    149 131  74     3.090339787143   119.53805319   119.81062534
 Q    308 149 131     1.549386975549    74.57415446   273.02449106
 Q    308 149 131     0.837018518314    94.43228183   259.24934811
 Q    185 124 123     2.447631508214   113.23866016   225.96158912
 Q    311 185 124     1.616694157842   144.01137889    47.88734952
 Q    312 311 185     0.862670273048    21.72632090    76.55645008
 Q    239  72  71     2.424603060297    49.25340845   340.34789349
 Q    314 239  72     1.656170281100   104.23318556   228.96690666
 Q    314 239  72     0.878009111570   106.64268990   206.56133020
 Q    221 107  96     2.572353008434    85.21891599   257.93052673
 Q    317 221 107     1.599406139791    68.46965697   177.44483958
 Q    317 221 107     0.869827569119    45.27290794   176.91628454
 Q    104  75  74     2.223375811688   111.01353199   106.99647065
 Q    320 104  75     1.570031846811    97.95323849   122.60695026
 Q    320 104  75     0.846167832052   103.83246900    99.04398162
 Q     73  71  30     1.921535844058   150.72432163   267.41776024
 Q    323  73  71     1.543664471315    82.18558065    93.52307187
 Q    324 323  73     0.834625664595    25.76467349    55.92241427
 Q    145 144 143     1.900026315607    99.34858382   124.32436469
 Q    326 145 144     1.456365338780   138.51688656   314.81810813
 Q    327 326 145     0.803803458564    27.88575903   193.39620921
 Q    298 297 296     1.953100099841   133.96603943   125.52533415
 Q    329 298 297     1.476143624449   140.03559200    18.80032076
 Q    330 329 298     0.809258920247    25.65691464   177.89062390
 Q    155 152  93     2.410850472344    84.27012074   280.40434958
 Q    332 155 152     1.565694733976    74.40283332   233.32539515
 Q    332 155 152     0.855862138431    66.84054528   208.93995861
 Q    217 216 215     2.390585702291    99.50092847   152.17856454
 Q    335 217 216     1.594302355264   130.54050061    49.10940770
 Q    336 335 217     0.848763806957    22.97987990   238.11460460
 Q    178 177 176     4.382875768260   100.84139750   197.99563772
 Q    338 178 177     1.625730604990    57.88874434   211.64617189
 Q    338 178 177     0.866544863236    77.48808093   225.67530583
 Q     78  77  24     2.434214452344   163.30230034   211.16601749
 Q    341  78  77     1.462258527074    82.37499244   167.04411972
 Q    341  78  77     0.813265024454    58.15211071   155.28811614
 Q    323  73  71     2.462904789065   131.85678818   288.97808275
 Q    344 323  73     1.542368308803    67.39550810    61.51287530
 Q    345 344 323     0.859069263797    26.59569667    23.65385899
 Q    148 146 107     2.074029893709   100.79162423    96.42387570
 Q    347 148 146     1.573467508403   167.09576502   255.65586901
 Q    348 347 148     0.839404550857    23.98812880   219.01421521
 Q     90  89  46     2.763494165002   104.32072078   146.01399481
 Q    350  90  89     1.473533168951    92.36589411    75.33622718
 Q    350  90  89     0.838212383588   121.49091809    74.32742762
 Q    245  75  74     1.980202009897   118.54296226   127.50996158
 Q    353 245  75     1.528037957644    97.67671589   293.52645569
 Q    354 353 245     0.831203946093    25.39329514    45.90281215
 Q    116  84  83     3.917984175568   116.89294191   157.34500592
 Q    356 116  84     1.529738539751    78.44936432    18.57178275
 Q    357 356 116     0.814370922860    25.13625273   210.86479097
 Q     72  71  30     2.757190599143   116.90052438   201.99917745
 Q    359  72  71     1.598342891873   105.94568760   292.97385028
 Q    359  72  71     0.854341851954    83.35210457   288.81678544
 Q     65  15   1     1.812263777710    84.60004030   197.53062639
 Q    362  65  15     1.491442255000   133.63034682    45.53843287
 Q    362  65  15     0.813265024454   151.93936646    76.41603816
 Q    312 311 185     2.433289953951   128.96113277   281.61241577
 Q    365 312 311     1.490536816050    80.83639599   356.87960217
 Q    365 312 311     0.816578226504    68.17817604    19.33178811
 Q    111 110  45     1.956246405747    98.72849839    58.35991193
 Q    368 111 110     1.481418239391   168.22163767   318.78257966
 Q    369 368 111     0.812280739646    25.77573961   195.39135613
 Q    346 345 344     1.987259419402    79.85175720   120.90127342
 Q    371 346 345     1.469047310334   158.72384101   333.32422291
 Q    372 371 346     0.823771813065    28.16170088   208.45639512
 Q    264 263 128     2.180206412246   136.85022839   217.67926344
 Q    374 264 263     1.535122144977    68.83699767   254.17799346
 Q    374 264 263     0.837615663655    61.81283005   228.37339648
 Q    366 365 312     2.813929636647    89.09017226   217.85762517
 Q    377 366 365     1.480911881241    95.85638905    81.63718899
 Q    378 377 366     0.830903123114    27.96645661   197.59562342
 Q    352 350  90     2.015787687233   112.15525969   176.45158554
 Q    380 352 350     1.526237203059   149.20907969    70.05045503
 Q    380 352 350     0.839821409587   170.38087620   116.82408067
 Q    250 248 122     2.151859660852   109.91817876   239.62836645
 Q    383 250 248     1.558621185535   110.27815697   275.31702690
 Q    383 250 248     0.849646985518   136.30380719   281.43839291
 Q    174 173  77     2.350531854709   144.86160664    53.06361324
 Q    386 174 173     1.576515144234    81.51140923   154.03276946
 Q    386 174 173     0.840297566342    57.62185707   147.60851058
 Q    172 171 170     3.498828375328   126.98382529   116.16193909
 Q    389 172 171     1.573562836368    15.60050931   330.08101403
 Q    389 172 171     0.844334057112    34.94323887     2.19767271
 Q    124 123 122     2.226589320014    96.58319598   150.64946714
 Q    392 124 123     1.557818988201   124.79617247   187.21197534
 Q    392 124 123     0.838152730712   143.74456957   167.50565980
 Q    316 314 239     2.755594309763    86.04679799   290.40343597
 Q    395 316 314     1.432305833263    63.29181645   150.48954828
 Q    396 395 316     0.809197132966    27.78357397   204.31232485
 Q    259 258 257     2.280394702678    98.06730958   125.30412644
 Q    398 259 258     1.500033332963   157.93355295   326.28592412
 Q    398 259 258     0.824742384021   164.80658376    52.39958313
 Q    234 233 151     2.250288870345   138.03708163    24.30870707
 Q    401 234 233     1.585370619130   110.23652690    76.89216101
 Q    402 401 234     0.858836422143    22.66769094   327.21991072
 Q     69  68  31     2.501639462433   153.16254881   243.48232576
 Q    404  69  68     1.584865924929    90.87433450   133.25423870
 Q    405 404  69     0.865621164251    24.49697257    40.01216040
 Q     81  80  28     1.944659353203   175.18832201   298.15426527
 Q    407  81  80     1.555924162676   105.40973399    96.16578571
 Q    407  81  80     0.822313808713    96.63613038    73.82222375
 Q    130 128  33     2.166887168267    98.09083943   204.99808362
 Q    410 130 128     1.584771276872   118.83138213    91.39648571
 Q    410 130 128     0.856971411425   140.45751385    81.66256897
 Q     56  38  13     1.924214125299   108.72725028    87.37845429
 Q    413  56  38     1.484385394700   150.06799142    79.38686553
 Q    414 413  56     0.826377637645    27.07856436   242.08714517
 Q    404  69  68     2.085425616031    89.83086848   319.89461669
 Q    416 404  69     1.510860681863    87.00181149   107.65001000
 Q    417 416 404     0.834805366538    25.46916046    27.77021223
 Q    317 221 107     2.052388852045   102.71033352    13.04180356
 Q    419 317 221     1.556438241627    94.73517150   199.59816081
 Q    420 419 317     0.830602191184    23.21582590   299.53876243
 Q    236 229 228     2.989180489699    79.83787464    61.65881387
 Q    422 236 229     1.560256389187    43.54753748    20.19140250
 Q    423 422 236     0.858020978765    25.31250400   134.49830486
 Q    304 302 303     2.103235602589   125.09543221   138.90181717
 Q    425 304 302     1.455094498649   134.57177279    12.04950981
 Q    425 304 302     0.808764489824   150.97585903   331.62089455
 Q    106 105 104     3.311827290183    91.23473957   121.05407837
 Q    428 106 105     1.523285921946    30.71855285   184.67322925
 Q    428 106 105     0.837914076741    55.43966112   193.39396298
 Q    417 416 404     2.189497659282   101.91011094    66.20217658
 Q    431 417 416     1.538603262703    78.09920238   208.58274825
 Q    432 431 417     0.845813218152    25.32541297   213.57670169
 Q    121 119  40     2.295844071360   130.29960379   186.37868405
 Q    434 121 119     1.532220610748   173.77528270   113.92682216
 Q    435 434 121     0.822070556583    24.85747493   208.07893699
 Q    355 354 353     2.203156826011   100.67751487   139.62627834
 Q    437 355 354     1.573848785621   168.07462555   189.02954683
 Q    438 437 355     0.847289796941    25.05757172   177.60289566
 Q    363 362  65     2.391171261119   135.88039401    43.21891642
 Q    440 363 362     1.560448653433    85.82115003   226.96491374
 Q    440 363 362     0.838331676605    79.10755927   203.33721520
 Q    172 171 170     2.054993917266   102.54578278   218.88234004
 Q    443 172 171     1.494356048604   130.27500415   286.20680395
 Q    444 443 172     0.827647267862    25.91831974   163.35318425
 Q    349 348 347     2.112628694305    84.27820229   268.28636597
 Q    446 349 348     1.576324839619   128.84617282    16.16503114
 Q    446 349 348     0.840832920383   151.33130391    27.38511183
 Q     92  87  86     2.049146163650    82.62965671   124.63187906
 Q    449  92  87     1.605926523848   126.39329625    40.13480347
 Q    449  92  87     0.855862138431   144.42777657    58.11308874
 Q    372 371 346     2.341110847440   169.13927940   204.97161280
 Q    452 372 373     1.614496825639    62.65162899   240.89438266
 Q    453 452 372     0.849941174435    22.36571626   304.42011608
 Q    238 237 236     1.951076625866   107.05151093   134.61100200
 Q    455 238 237     1.498599346056   126.84224091    48.12865824
 Q    455 238 237     0.826075057123   141.42254296    15.46721061
 Q    271 270 269     2.185177338341    81.15345080   149.17145121
 Q    458 271 270     1.550870723175   164.89242113   167.00239106
 Q    459 458 271     0.846699474430    24.96819953   176.19991211
 Q    320 104  75     2.551195798052    90.67981575   250.04017499
 Q    461 320 104     1.451378654935    71.34655367    36.91776308
 Q    461 320 104     0.796303962065    51.65319492    58.12123549
 Q    127 126 125     1.918567173700   106.46192455   200.52907100
 Q    464 127 126     1.513737097385   139.97388494   326.19367215
 Q    464 127 126     0.832225930863   160.73810342   297.09013236
 Q    132 131  74     2.723398612029    95.31595903    75.16197065
 Q    467 132 131     1.601655393647   121.70804378   326.94992688
 Q    467 132 131     0.847820735769   143.99228023   325.96963328
 Q    295 293 216     1.836763457825   103.30697558   229.57156051
 Q    470 295 293     1.618672295432   131.01427573   294.87164607
 Q    471 470 295     0.870402205880    22.73792459   213.36335903
 Q    276 275 238     2.026079958935   107.95814863    28.27285951
 Q    473 276 275     1.466901496352   157.17850136    88.26111994
 Q    474 473 276     0.816700679564    26.80373034     0.36358963
 Q    377 366 365     2.762118751973    84.60479954   349.43797194
 Q    476 377 366     1.561985915429    84.36945174   308.43885793
 Q    476 377 366     0.850235261560    95.61547765   330.09675390
 Q     98  63  62     2.310779089398    75.70176981   144.74828914
 Q    479  98  63     1.579208662590    72.62238181   350.07899665
 Q    479  98  63     0.857962703152    57.66535194   329.05991600
 Q    196 195 194     2.109336388536   120.44160054   111.02428900
 Q    482 196 195     1.626314852665   130.39035632     7.21149479
 Q    483 482 196     0.876013698523    23.30881985   158.30709656
 Q    382 380 381     2.490823157111   122.00614262   226.09770033
 Q    485 382 380     1.605584005899   158.39275726    67.67442033
 Q    486 485 382     0.869079973305    23.86272774   296.96620569
 Q    159 158 142     2.212803651479   104.27324238   300.52418954
 Q    488 159 158     1.485462890819    70.27490771   192.36601401
 Q    488 159 158     0.828613299435    80.08547377   166.65800269
 Q    136 134 133     2.230358715543    99.25343270   235.61306684
 Q    491 136 134     1.502464641847   172.58344010    71.59582367
 Q    491 136 134     0.834386001800   150.58673448     9.01309630
 Q    471 470 295     2.657273038286   135.70998718    12.84887594
 Q    494 471 470     1.611769214249    92.84528235    24.99732840
 Q    494 471 470     0.851058164875    71.15990150    34.34807660
 Q    391 389 172     1.964688270439   119.30738069   138.49078866
 Q    497 391 389     1.614837453120   136.62711247   320.00671475
 Q    497 391 389     0.855920557061   158.79890453   306.73359622
 Q    318 317 221     2.312812141096   145.66314153   221.19622360
 Q    500 318 317     1.507514510710    73.43224295   237.00765696
 Q    500 318 317     0.823893196962    49.37848889   233.21656766
 Q    394 392 124     2.113291271926   108.02211933   232.83854338
 Q    503 394 392     1.532677395932   127.86714464   238.57959182
 Q    504 503 394     0.836062198643    26.05369567   185.74930663
 Q     86  20   3     1.988089535207   107.15917915   284.39769290
 Q    506  86  20     1.545477272560   165.71158846    59.04414226
 Q    507 506  86     0.833606621855    24.05886338   159.80600677
 Q    358 357 356     2.029802946101    86.17052745   136.75778117
 Q    509 358 357     1.518453160292   136.54267552    37.36911684
 Q    509 358 357     0.818413098624   153.66430910     3.36415147
 Q    180 179 119     2.773896176860   138.39701331   239.88961176
 Q    512 180 179     1.635022935619   142.69212899    90.05552588
 Q    513 512 180     0.881192374002    22.42690369   300.50980373
 Q    224 198 197     2.328991197922    98.32185020   323.96469890
 Q    515 224 198     1.522530787866    78.39363992   307.39644835
 Q    516 515 224     0.833366666000    24.72583267   326.65028900
 Q    249 248 122     2.446712079506   151.52854624     9.39727491
 Q    518 249 248     1.443225554097    86.23290578   301.13667421
 Q    519 518 249     0.792338311582    26.11310528   326.69214097
 Q    508 507 506     2.024129442501   122.32701925   168.28734549
 Q    521 508 507     1.538960688257   147.86430015    26.39550330
 Q    522 521 508     0.857088093489    26.28900858   147.92294281
 Q    382 380 381     2.227217995617    85.11750538   277.67461948
 Q    524 382 380     1.524401521910   144.96870346    79.83871727
 Q    524 382 380     0.830963296422   119.54460685    76.10062770
 Q    465 464 127     2.186092404268    95.72321499    92.57153593
 Q    527 465 464     1.617065242963   144.33447895    58.98502482
 Q    528 527 465     0.863655023722    22.49760941   251.02489784
 Q     50  17  15     2.181215257603    72.59388083   269.73024224
 Q    530  50  17     1.596308240911   129.98674828   189.99739134
 Q    530  50  17     0.851528038294   147.88169490   214.46829065
 Q    121 119  40     2.094182418033   105.66639339   280.51926618
 Q    533 121 119     1.576927392114   124.30475592   112.92411205
 Q    533 121 119     0.857321409974   148.03766538   113.09775480
 Q    277 276 275     2.062862089428    93.18058526   277.85710722
 Q    536 277 276     1.508674915282   168.13538902    97.53905326
 Q    536 277 276     0.823528991597   144.14486513   133.23246578
 Q    339 338 178     2.197635092548   151.58060009    11.30753546
 Q    539 339 338     1.488421983175    66.69299395   328.59168366
 Q    539 339 338     0.797057087040    50.79528098   304.51010555
 Q     74  19  17     1.764709607839    86.50343723   150.83042924
 Q    542  74  19     1.481924424524   147.04173928   120.44256191
 Q    543 542  74     0.817924201867    26.88426516   199.69283664
 Q     76  74  19     1.941571528427   175.52723551   338.46449827
 Q    545  76  74     1.573975857502    79.14721673   155.00986851
 Q    546 545  76     0.862554346114    24.43882295    81.86651947
 Q    139 138 137     2.071593589486    92.37894967   234.30723756
 Q    548 139 138     1.557722696760   109.91333115    74.26157477
 Q    548 139 138     0.856504524215   130.65583283    58.51457648
 Q    132 131  74     2.533949486474   128.34367200   222.12898721
 Q    551 132 131     1.550677271388    66.74336581   257.45210249
 Q    551 132 131     0.850705589496    44.24591258   243.13163137
 Q    115 114 113     2.080312476528   109.44742645   173.62743525
 Q    554 115 114     1.564800306748   178.67257419    85.99488991
 Q    555 554 115     0.838570211729    24.35710192   208.91428586
 Q    541 539 339     2.109526013113   104.15209762   275.48134904
 Q    557 541 539     1.568470592647   122.86458829   135.40322296
 Q    558 557 541     0.858020978765    24.01379437   170.88822461
 Q    442 440 363     1.882817038376   107.04985084   240.13792631
 Q    560 442 440     1.534861557275   166.02278537   195.94531472
 Q    561 560 442     0.832406150866    24.42334311   142.37588277
 Q    426 425 304     2.772543958173   125.67397851    49.78969396
 Q    563 426 425     1.535382688453    51.75738539     9.00848236
 Q    563 426 425     0.841308504652    27.10965365   351.69805407
 Q    334 332 155     1.975904856009   120.42927730   296.06487947
 Q    566 334 332     1.521413816159   143.69495946   121.97547141
 Q    566 334 332     0.824499848393   169.58656747   110.48528357
 Q    192 191  58     2.228923506987   150.56690491   240.70295569
 Q    569 192 191     1.519341962825    81.48556381    83.96298620
 Q    570 569 192     0.818290901819    26.64828296    54.13778762
 Q    562 561 560     1.940438094864    99.78099632   137.21142942
 Q    572 562 561     1.592136928785   140.86028189   327.96103135
 Q    573 572 562     0.855394645763    22.65740297   228.91585696
 Q    559 558 557     2.214813761922   108.18896365   229.35605432
 Q    575 559 558     1.528299708827   152.35583119   262.79476869
 Q    576 575 559     0.847230783199    26.27910471   200.02902580
 Q    327 326 145     2.372593517651   137.21213067   349.68293454
 Q    578 327 326     1.488018817085    85.85149811   142.86247339
 Q    579 578 327     0.828311535595    26.59830572    20.33153462
 Q    569 192 191     2.048267560647   158.98257808   344.73085602
 Q    581 569 192     1.498999666444    99.29847441   282.58863947
 Q    581 569 192     0.825953993876    75.81064948   292.14002527
 Q    553 551 132     1.897919914011   126.89906229   276.89903098
 Q    584 553 551     1.494590244850   150.80655248    38.20303114
 Q    585 584 553     0.818840643837    26.76617244   146.15299052
 Q    285 284 156     2.632052431089   118.30356380   153.32175179
 Q    587 285 284     1.546479873778    64.09632327   126.68585104
 Q    587 285 284     0.821766390162    40.19339383   128.68470275
 Q    109 107  96     2.073402999901   106.90376963   151.76302058
 Q    590 109 107     1.466219628841   147.35771966   352.22716774
 Q    591 590 109     0.808517161228    26.45796580   147.86660454
 Q    500 318 317     2.082114310022   161.74569119    76.67189258
 Q    593 500 318     1.522891985664    81.91413725   233.55467528
 Q    593 500 318     0.804860236314    70.80428462   257.68497276
 Q    288 287 223     2.403039741661   110.66226780   298.25225540
 Q    596 288 287     1.524499918006    77.19243412   171.51061741
 Q    597 596 288     0.823164625090    24.51359423   346.24953423
 Q    233 151 150     2.078003849852    94.92773371   161.09691799
 Q    599 233 151     1.572418519352   111.86722365    22.60133735
 Q    599 233 151     0.857088093489   135.94133434    27.34263875
 Q    101  63  62     2.180871385479    87.68079281   274.74392312
 Q    602 101  63     1.526138918972    85.75097063   273.20161429
 Q    603 602 101     0.829337084665    26.38856302   304.74962320
 Q    204 203 150     2.056088519495   145.28320756   214.05912811
 Q    605 204 203     1.529019293534    75.37655902    37.35880980
 Q    606 605 204     0.833186653758    24.54906858    54.28727605
 Q    451 449  92     2.034133722251    80.70474353    52.47742333
 Q    608 451 449     1.549548321286   149.23794558   338.40645671
 Q    608 451 449     0.849529281426   160.11259990   284.14876394
 Q    263 128  33     2.365375234503   122.83866462   127.09910237
 Q    611 263 128     1.404492791010    89.49639328     3.34832138
 Q    611 263 128     0.796303962065    61.74740627    11.59324144
 Q    577 576 575     1.819313057173    85.82563323   252.79203602
 Q    614 577 576     1.548418548068   163.36796820   197.01581275
 Q    615 614 577     0.848822714116    24.68770042   158.45998549
 Q    578 327 326     2.234345541764   147.92935227   204.52227398
 Q    617 578 327     1.610869330517   105.14422731     4.30705002
 Q    617 578 327     0.860058137570   125.96950681    13.67309397
 Q    512 180 179     2.433618704728    73.81466180   279.51348657
 Q    620 512 180     1.515420733658    73.37091745   283.10298325
 Q    621 620 512     0.834805366538    26.41509690    19.46749130
 Q    199 198 197     1.918280480013   108.07844222   251.22847413
 Q    623 199 198     1.462326912834   114.00986961   346.99117851
 Q    624 623 199     0.795675813381    26.64204288   175.53784406
 Q    617 578 327     2.607776830942    72.28350155   141.93753001
 Q    626 617 578     1.583098228159    66.55269200    75.84193250
 Q    627 626 617     0.845281018360    21.81904689   288.53001254
 Q    357 356 116     2.149558094121   113.39000886    40.97937264
 Q    629 357 356     1.572958995015   113.76752022   245.96813867
 Q    629 357 356     0.849588135510    92.18099514   237.03070062
 Q    458 271 270     2.353061835142   103.17656537    90.68664420
 Q    632 458 271     1.632452143250   106.91928548    42.90128968
 Q    632 458 271     0.867870958150   129.05167465    39.98290636

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.154867893642     0.00000000     0.00000000
 H      1   2   0     2.083417706275   107.06361472     0.00000000
 C      1   2   3     2.872445884932   115.57669008   234.18585163
 H      4   1   2     2.127012475912   120.80962316   191.46537312
 H      4   1   2     2.129277799586   107.21872999   310.04252105
 C      4   1   2     2.900898885773   113.85026989    68.49985964
 H      7   4   1     2.194117713209   115.09024015   318.85288692
 H      7   4   1     2.116324537718   107.00227604   197.05252746
 C      7   4   1     2.795325924261   114.85375747    79.04143293
 H     10   7   4     2.178600997671   110.41663998   333.49453172
 H     10   7   4     2.005425951441   114.54890484   214.86524369
 O     10   7   4     2.815248009146   115.78797706    93.33934159
 H     13  10   7     1.838384014471   115.26654048    86.99571919
 O      1   2   3     2.800495071987   105.90845455   110.44142019
 H     15   1   2     1.866720410662   106.98740282   189.57232730
 O     15   1   2     5.114808311838   119.71730519    69.07464322
 H     17  15   1     1.920188654590    12.49795974   233.36188727
 H     17  15   1     1.856361384828   114.61827463   183.14552523
 O      3   1   2     5.165213023508   123.15308503   334.23461802
 H     20   3   1     1.819934795202    47.51183471   124.12055100
 H     20   3   1     1.775236530728    98.38873342    19.07337590
 O     12  10   7     4.690100780599   154.83175186    66.93918461
 H     23  12  10     1.809209233836   108.37132774   267.38893201
 H     23  12  10     1.821209774602    81.27096586    11.20348191
 O      8   7   4     4.994385653477   120.17664602   253.10677639
 H     26   8   7     1.776845081545    68.90265745   140.70601954
 H     26   8   7     1.823757059409   162.11558838    84.80347355
 O     27  26   8     3.500229896148   160.48971886   274.03342164
 H     29  27  26     1.786366020722   109.91456673   259.42328473
 H     29  27  26     1.901312430669   112.30817894   145.75037849
 O     21  20   3     3.610514529733   162.20449699   142.90326951
 H     32  21  20     1.853569934743   105.27748594   278.77742384
 H     32  21  20     1.810787606423   142.32225354    96.17943451
 O     23  12  10     5.089857281127    63.08603297   180.38047094
 H     35  23  12     1.849712746223     8.86657629   226.58011189
 H     35  23  12     1.846331096127   106.74288205   299.98725939
 O     13  10   7     5.601022022754   140.45803843   250.15438485
 H     38  13  10     1.845073476099    17.17172724    72.32658370
 H     38  13  10     1.870828872582   113.64386628   144.51217888
 O      6   4   1     5.696388151101   117.69532740   189.28749650
 H     41   6   4     1.918328006232   100.30687192   166.99769421
 H     41   6   4     1.774733559608    67.37649406   260.20123305
 O     37  35  23     3.590429924471   137.29755133   188.18700737
 H     44  37  35     1.816596003039   127.61196652    37.71679676
 H     44  37  35     1.796234144569   103.11216551   275.55955578
 O      6   4   1     5.047868481922   139.79706105    36.65101381
 H     47   6   4     1.867007340918   126.66766944   302.88360509
 H     47   6   4     1.833131755879    75.72118191    45.04483427
 O     17  15   1     5.446510689947   157.89717020   331.19305479
 H     50  17  15     1.732581057944    16.14327225   117.36482982
 H     50  17  15     1.831085142260   127.33191524   117.38568035
 O     26   8   7     5.027168787985   106.77328049   256.25522620
 H     53  26   8     1.843911834761     3.08755568    75.69290323
 H     53  26   8     1.876832006098   103.23723527    33.73632742
 O     38  13  10     4.992919655845    80.60315859   273.59690256
 H     56  38  13     1.807036720464    30.65730217   319.08672453
 H     56  38  13     1.831377655663   136.05440552   316.44011101
 O      6   4   1     5.067074317516   106.94966523   252.57849574
 H     59   6   4     1.736184278629    54.41341816   260.33316181
 H     59   6   4     1.844686343599    53.50087341   121.54896244
 O      5   4   1     4.970698207328   158.75716778    27.64097091
 H     62   5   4     1.876165939812   151.80331507   175.20529550
 H     62   5   4     1.780057822478    67.06343576    92.22178318
 O     15   1   2     5.325206668570   111.41958158   338.18637720
 H     65  15   1     1.879398907693   123.01966574   329.01699680
 H     65  15   1     1.835759763569    17.59737936   306.31466392
 O     31  29  27     3.399196591105   166.99706988   154.83695054
 H     68  31  29     1.814727531896   107.95144750    15.63760623
 H     68  31  29     1.797029202324   100.24387769   267.91395669
 O     30  29  27     3.973056506781   172.31395741   126.03345522
 H     71  30  29     1.856746083078   121.35841572    63.45921042
 H     71  30  29     1.867389846011   110.15029872   292.08703746
 O     19  17  15     4.091027949685   165.00084330   111.63741249
 H     74  19  17     1.825225029698   102.95305449    16.60194402
 H     74  19  17     1.847201254574   110.46544484   267.80960969
 O     24  23  12     3.233917214862   160.34097729   240.67312535
 H     77  24  23     1.864136050952   123.79568953   351.74290733
 H     77  24  23     1.763125622778   109.39045866   110.42481980
 O     28  26   8     3.574780497582   164.63487149   119.45856357
 H     80  28  26     1.847104590546   138.94439200   133.10978681
 H     80  28  26     1.833521328034   102.66121592   358.58592150
 O     16  15   1     3.454634389659   160.93457974    89.91182689
 H     83  16  15     1.819444180610   122.44931537   299.22935267
 H     83  16  15     1.907968427289    97.90972077   179.61809475
 O     20   3   1     5.572129165402   130.19433149   158.86435735
 H     86  20   3     1.918328006232   105.96300905   115.90094346
 H     86  20   3     1.842652563576    18.31147081   209.22940619
 O     46  44  37     4.215995521850   155.02907419    42.09002202
 H     89  46  44     1.911708078912   130.07140934   292.95383314
 H     89  46  44     1.773827852196    95.11206966    53.64925011
 O     87  86  20     4.896323808670   129.25938440    46.77200536
 H     92  87  86     1.727523922997   159.32623234    27.72550745
 H     92  87  86     1.818167963098    79.99040963   282.00236946
 O     43  41   6     4.127094385713   148.86426722   183.56166880
 H     95  43  41     1.816792572428    75.59064230    78.48287516
 H     95  43  41     1.727523922997    93.15838125   181.41745093
 Q     63  62   5     9.952758968197   148.40285960   159.98575165
 Q     98  63  62     2.980979335834   134.52065188   263.65437351
 Q     99  98  63     1.628895697057    25.33087643   111.81402669
 Q     63  62   5     8.254578135259   124.46658369   262.24549040
 Q    101  63  62     2.861609483014    79.02944077   114.62385120
 Q    102 101  63     1.542414798473    26.26286937   268.04476763
 Q     75  74  19     6.450806508870   127.68531995   300.42915911
 Q    104  75  74     3.119078710362   110.29185271   302.06960458
 Q    105 104  75     1.636441731145    20.14255318   185.17855155
 Q     96  95  43     5.567224276383   115.67592207   244.75485082
 Q    107  96  95     2.756539825889   131.13537859   350.22863944
 Q    107  96  95     1.512725475119   133.74990138    26.85960535
 Q     45  44  37     9.420867598872   126.59794586   211.35556035
 Q    110  45  44     3.058672215756   106.92812454   309.24337414
 Q    111 110  45     1.618558983230    23.20172178   356.57782317
 Q     55  53  26     4.254444658896   141.33126686   145.17272167
 Q    113  55  53     2.962594001195    63.25795149   171.66459939
 Q    114 113  55     1.595000503805    22.73697143    62.40611617
 Q     84  83  16    10.763495869574   125.50702943   150.75782741
 Q    116  84  83     2.801260060411    83.83524980   340.04830790
 Q    117 116  84     1.562084703105    26.92731194   138.10320420
 Q     40  38  13     6.973678348340   117.10190887   147.74406280
 Q    119  40  38     2.955534089981    50.89029494    66.61301863
 Q    119  40  38     1.614693300655    72.46935017    54.30959124
 Q     41   6   4     6.189567104225   158.02077245    34.51011784
 Q    122  41   6     2.807181652345    20.67204391     9.14105283
 Q    123 122  41     1.505745357088    25.12041794   166.26815115
 Q    116  84  83     4.599688128212     8.76629386   339.18747505
 Q    125 116 118     3.014216850183   119.67808123   145.81145958
 Q    126 125 116     1.605822510831    21.59297429   310.57588160
 Q     33  32  21     6.144458400244   101.37640016   109.68197371
 Q    128  33  32     2.960121931608    59.26107805   290.16945703
 Q    128  33  32     1.595560133485    58.79194297   261.43294038
 Q     74  19  17    10.063798579496   105.23855564   177.51616317
 Q    131  74  19     3.102893483887    61.10542364   135.05665004
 Q    131  74  19     1.659196763955    39.29948540   131.76585782
 Q    133 131  74     3.796844971589   125.42751810   293.90169903
 Q    134 133 131     2.921078975209   139.24666764    76.83966414
 Q    134 133 131     1.582300089807   163.62498216    83.68632141
 Q     47   6   4     6.533097827322   138.87510290   168.76173583
 Q    137  47   6     2.990846096154    10.59107439   298.73772173
 Q    138 137  47     1.630648611954    24.30076212   206.78021109
 Q    101  63  62     6.830490853915   114.64481579   308.59342982
 Q    140 101  63     2.952874713166   120.14501214   212.81102186
 Q    140 101  63     1.600030124408   144.97530489   209.15116743
 Q    113  55  53     6.688909816988   101.24734042   309.17771165
 Q    143 113  55     3.178899077400   103.61763879   161.83118898
 Q    144 143 113     1.680688045185    19.54626923   351.28856543
 Q    107  96  95     5.317153421364   124.45358037   243.26736604
 Q    146 107  96     2.847786561497    87.99299241   248.35054549
 Q    146 107  96     1.569838163866    77.25910018   271.52679702
 Q    131  74  19     6.701737294137   125.44766441    33.03629164
 Q    149 131  74     3.021848764687    75.87447096     2.79615473
 Q    150 149 131     1.583879119444    21.74643724   289.16947197
 Q     93  92  87     5.046170339916   125.92601382    80.52966936
 Q    152  93  92     2.864291258266    68.23037116   132.75735377
 Q    152  93  92     1.550381810423    55.03165081   157.52992157
 Q    152  93  92     7.805552626838   102.76038788   259.40248943
 Q    155 152  93     2.665317866303    57.25472892    51.84608308
 Q    155 152  93     1.453247315129    36.19050961    82.29094551
 Q    142 140 101     4.260148569911   102.17322523   193.03040193
 Q    158 142 140     2.686204321825   134.16022768    51.01283538
 Q    158 142 140     1.519673532623   159.90942627    26.98355947
 Q     81  80  28     4.114311808210   103.00505257   314.42795731
 Q    161  81  80     2.638588269026   111.67112340   346.21872193
 Q    161  81  80     1.512135189275   136.24621785   323.26019681
 Q    144 143 113     6.102177039996    95.97662632   199.11889945
 Q    164 144 143     2.958009993724    51.65137124    16.95259747
 Q    165 164 144     1.614693300655    23.85867211   270.00118624
 Q    110  45  44     4.510313524408    79.20635305   122.13136742
 Q    167 110  45     2.787650308864    67.69485509   138.63278770
 Q    168 167 110     1.534871815153    27.36252823    25.25497337
 Q     99  98  63     6.277248114559   100.00538669    54.75062734
 Q    170  99  98     2.773394419226    37.23808381     2.81358261
 Q    171 170  99     1.545190592197    27.67002748   225.69751352
 Q     77  24  23     4.926280806441    96.71564928   235.89653660
 Q    173  77  24     2.873253860378   124.65033679    15.27511606
 Q    173  77  24     1.608599887618   127.48439865   342.15294052
 Q    163 161  81     3.942740474264   120.53010152   229.20265383
 Q    176 163 161     3.114610360144   171.00626210   350.26000807
 Q    177 176 163     1.650456990092    21.49256482   152.38773474
 Q    119  40  38     6.256477704215   171.14480312   127.04196492
 Q    179 119 121     2.900160179653    31.91225380   298.09133159
 Q    180 179 119     1.584893379185    23.81953340   299.88605806
 Q     87  86  20    12.198998218538   133.42311961   226.55007781
 Q    182  87  86     2.930355365020    35.56828361   157.06517795
 Q    183 182  87     1.563455754893    23.59367171   124.57778786
 Q    124 123 122     4.590167729802   131.52098646   237.73872041
 Q    185 124 123     2.869025009498   151.96634315    26.53895201
 Q    185 124 123     1.570293057577   157.44244364    85.13312993
 Q    126 125 116     4.389293214893   136.98503021   101.91731550
 Q    188 126 125     3.059606090204    68.58808929   197.44208505
 Q    188 126 125     1.659304374732    63.43464906   172.05614422
 Q     58  56  38     7.549781101195    83.77251313   191.20842260
 Q    191  58  56     2.955050744937    40.59289901   254.15973560
 Q    192 191  58     1.574834767879    24.52514699   152.35238236
 Q    153 152  93     8.619761581135   156.12377691   248.57714181
 Q    194 153 152     2.716017062508    65.52470929   216.34520262
 Q    195 194 153     1.553028398733    29.78854288   330.56292954
 Q    137  47   6     7.558951778691   111.88055121   137.68208734
 Q    197 137  47     3.049551952599    64.41512468   359.52847604
 Q    198 197 137     1.649483045614    24.90557351    21.56200882
 Q    105 104  75    11.118657823309   174.86470908   322.84622171
 Q    200 105 106     3.049551952599    53.45634604   284.83504976
 Q    200 105 106     1.620102673598    75.87958151   279.77526518
 Q    150 149 131     4.719361655243   101.49876720    94.07146497
 Q    203 150 149     3.212200929273   133.01193702   328.80357090
 Q    204 203 150     1.693388639257    20.32251853   110.01995046
 Q    136 134 133     5.700900043152   105.97966383   154.74856658
 Q    206 136 134     2.826325350711   154.79499239    59.57553697
 Q    207 206 136     1.561398725745    28.14007584   255.71498896
 Q    117 116  84     7.949011181336   115.54850335   269.72265910
 Q    209 117 116     2.987261953983   128.39649069   199.87948823
 Q    209 117 116     1.614250918921   143.64361099   226.44159049
 Q    207 206 136     4.497945182501   139.23371949   178.89015266
 Q    212 207 206     2.773909417498   128.70154687   305.02933254
 Q    213 212 207     1.531261306205    26.89391387    59.52744595
 Q    110  45  44     3.892377137462    20.87969201   224.44641150
 Q    215 110  45     3.006624949957   127.26450419   299.14201113
 Q    216 215 110     1.630648611954    24.45915560   190.58430527
 Q    206 136 134     5.577541970445   113.03847367   210.65907869
 Q    218 206 136     3.019425208663   106.05192047   168.65715347
 Q    218 206 136     1.626262782032   128.97151465   170.59796594
 Q    107  96  95     6.245537725381    94.94207006   142.09673571
 Q    221 107  96     2.840504171349    51.87119525    92.48620568
 Q    222 221 107     1.520378336031    26.28494732   193.83655773
 Q    198 197 137     6.426847175005    93.46390101   115.13285127
 Q    224 198 197     2.930842782749    99.57306541    84.45943442
 Q    225 224 198     1.582074385493    23.24940777   101.52696448
 Q    106 105 104     3.652503813628    95.69182826   206.45947310
 Q    227 106 105     2.936442271511   158.01467725   219.56265362
 Q    228 227 106     1.592087258443    23.52988799   130.64420327
 Q    182  87  86     4.334069482199    64.23740058    64.84165698
 Q    230 182  87     3.086507691597   123.40201470   138.24942152
 Q    231 230 182     1.653051369985    21.02820472    13.45566129
 Q    151 150 149     3.727601557976   114.00906807   130.83733293
 Q    233 151 150     2.863730164279   148.20541620    27.43696145
 Q    233 151 150     1.571997736629   170.37351621    66.83635186
 Q    229 228 227     4.251757817714   111.24924680   169.48938611
 Q    236 229 228     3.222301691415   174.81218626    89.37176735
 Q    237 236 229     1.677284978074    18.09780871   220.69909060
 Q     72  71  30     6.850459237694   103.73014086   116.13413228
 Q    239  72  71     2.979601374595    40.16949549   150.06711122
 Q    240 239  72     1.599583687422    24.34215215    60.49360179
 Q    209 117 116     4.402169656250    51.81554342   293.01706489
 Q    242 209 117     2.933948167228    76.63387030    61.35464004
 Q    242 209 117     1.583540888500    99.95900177    67.59673937
 Q     75  74  19     5.029015366865   109.98741754   129.40617575
 Q    245  75  74     2.772364135682    83.27502015   243.92866652
 Q    246 245  75     1.491926515617    24.60202516   136.23106450
 Q    122  41   6     3.865171386489   100.05361986   294.13047446
 Q    248 122  41     2.867281905135   124.96277341   180.93233356
 Q    248 122  41     1.557735077991   149.36432947   175.19950471
 Q    226 225 224     3.723911408129   131.89145948   149.89501552
 Q    251 226 225     2.951544126209   147.23237270   326.06139323
 Q    251 226 225     1.590179558488   166.96305955   358.90280038
 Q    219 218 206     4.399491863196    86.00286859   320.50826661
 Q    254 219 218     2.924255788519    82.29844621   309.95264412
 Q    255 254 219     1.583089801498    24.54586716   232.29537153
 Q    191  58  56     5.348091893329    71.38970202   137.63023044
 Q    257 191  58     2.958673908074    69.27835581   172.63488121
 Q    258 257 191     1.571316086932    25.12282536   218.72461089
 Q    216 215 110     8.002382184320   116.64003772   241.15538571
 Q    260 216 215     2.978642416893   109.66305971   134.33203533
 Q    260 216 215     1.590291839481   134.60571409   133.27741426
 Q    128  33  32     4.250203712824   128.43245673    59.16032648
 Q    263 128  33     2.781109379893    89.03925996   318.23712601
 Q    264 263 128     1.536731984677    26.38709126    23.89752914
 Q    183 182  87     4.986908140327    91.75603934    33.86361139
 Q    266 183 182     2.758288180528   126.10890371   242.79408305
 Q    267 266 183     1.556244257462    29.10107395   326.13159396
 Q     52  50  17     4.059745762238   137.58725066   318.95700020
 Q    269  52  50     2.834337226198    69.60700366   120.20920614
 Q    270 269  52     1.553143365487    26.24949788    59.68081321
 Q     66  65  15     4.940865966389   165.73246053   278.44163264
 Q    272  66  65     2.796475449489    65.68234768   192.99637981
 Q    272  66  65     1.541951680373    40.01643992   197.67154476
 Q    238 237 236     4.088495751362    89.65090911   288.39126418
 Q    275 238 237     2.915878654555   159.77800978    63.08742122
 Q    276 275 238     1.563569954941    24.50519403   328.71245091
 Q    198 197 137     7.236269438018    89.15807950   208.25371456
 Q    278 198 197     2.997108031407   105.47749496    79.29648875
 Q    279 278 198     1.617455445239    23.77379587   109.76149275
 Q     58  56  38     3.939433166575    82.14804058   247.21104192
 Q    281  58  56     2.970298443952    88.36485184   156.08259908
 Q    282 281  58     1.595224379236    23.07485032   139.69904717
 Q    156 155 152     6.840834705935   117.44716273   174.73223390
 Q    284 156 155     2.976543619821   120.29659420   163.34171881
 Q    284 156 155     1.608155829669   100.95241235   149.93766984
 Q    223 222 221     3.781199860479   125.92339868   227.41555854
 Q    287 223 222     2.974323281137   131.40731567   319.51670077
 Q    287 223 222     1.608932850650   147.68771023   348.99188906
 Q    154 152  93     4.121726199580   127.82967686   107.75815121
 Q    290 154 152     2.937415006037   169.18069334   209.38358937
 Q    290 154 152     1.591638593574   164.79958472   339.89317223
 Q    216 215 110     4.481879052852   135.71848844    48.08992231
 Q    293 216 215     3.090554510815    56.80874054   240.18090385
 Q    293 216 215     1.648508525726    46.13556270   215.09307062
 Q     59   6   4     3.615160187199   166.07545682   232.53085075
 Q    296  59  60     2.751288095845   151.84530617    44.85390577
 Q    297 296  59     1.543803319203    28.02908489   232.00593095
 Q    199 198 197     3.611602346897   113.67253657   160.49447441
 Q    299 199 198     2.825567148422   150.43227710   354.46594955
 Q    299 199 198     1.549344958270   163.66743721   286.62801814
 Q    196 195 194     4.185050145263   134.90361720   231.70306746
 Q    302 196 195     2.795836882712   153.26646194    13.52212140
 Q    302 196 195     1.558995428008   177.42920833   283.76741012
 Q     62   5   4     4.052570455498   100.79789354   260.18065053
 Q    305  62   5     2.988576638537   170.11574279   278.97865123
 Q    306 305  62     1.611040018478    22.21263494   200.59683041
 Q    149 131  74     5.839895858461   119.53805319   119.81062534
 Q    308 149 131     2.927917059252    74.57415446   273.02449106
 Q    308 149 131     1.581735768633    94.43228183   259.24934811
 Q    185 124 123     4.625353227280   113.23866016   225.96158912
 Q    311 185 124     3.055109200632   144.01137889    47.88734952
 Q    312 311 185     1.630210559935    21.72632090    76.55645008
 Q    239  72  71     4.581835767428    49.25340845   340.34789349
 Q    314 239  72     3.129708262419   104.23318556   228.96690666
 Q    314 239  72     1.659196763955   106.64268990   206.56133020
 Q    221 107  96     4.861042705709    85.21891599   257.93052673
 Q    317 221 107     3.022439581116    68.46965697   177.44483958
 Q    317 221 107     1.643735889370    45.27290794   176.91628454
 Q    104  75  74     4.201571376875   111.01353199   106.99647065
 Q    320 104  75     2.966930212007    97.95323849   122.60695026
 Q    320 104  75     1.599025465913   103.83246900    99.04398162
 Q     73  71  30     3.631176501783   150.72432163   267.41776024
 Q    323  73  71     2.917103093450    82.18558065    93.52307187
 Q    324 323  73     1.577213930426    25.76467349    55.92241427
 Q    145 144 143     3.590529383741    99.34858382   124.32436469
 Q    326 145 144     2.752131641230   138.51688656   314.81810813
 Q    327 326 145     1.518968402185    27.88575903   193.39620921
 Q    298 297 296     3.690824300834   133.96603943   125.52533415
 Q    329 298 297     2.789507184542   140.03559200    18.80032076
 Q    330 329 298     1.529277730700    25.65691464   177.89062390
 Q    155 152  93     4.555847142564    84.27012074   280.40434958
 Q    332 155 152     2.958734256537    74.40283332   233.32539515
 Q    332 155 152     1.617345050027    66.84054528   208.93995861
 Q    217 216 215     4.517552276999    99.50092847   152.17856454
 Q    335 217 216     3.012794826114   130.54050061    49.10940770
 Q    336 335 217     1.603931147533    22.97987990   238.11460460
 Q    178 177 176     8.282434881011   100.84139750   197.99563772
 Q    338 178 177     3.072185610965    57.88874434   211.64617189
 Q    338 178 177     1.637532474272    77.48808093   225.67530583
 Q     78  77  24     4.599998666163   163.30230034   211.16601749
 Q    341  78  77     2.763268153161    82.37499244   167.04411972
 Q    341  78  77     1.536848170515    58.15211071   155.28811614
 Q    323  73  71     4.654215545256   131.85678818   288.97808275
 Q    344 323  73     2.914653701277    67.39550810    61.51287530
 Q    345 344 323     1.623405638645    26.59569667    23.65385899
 Q    148 146 107     3.919348492676   100.79162423    96.42387570
 Q    347 148 146     2.973422671505   167.09576502   255.65586901
 Q    348 347 148     1.586244716688    23.98812880   219.01421521
 Q     90  89  46     5.222247144543   104.32072078   146.01399481
 Q    350  90  89     2.784574138567    92.36589411    75.33622718
 Q    350  90  89     1.583991847042   121.49091809    74.32742762
 Q    245  75  74     3.742039488546   118.54296226   127.50996158
 Q    353 245  75     2.887573262183    97.67671589   293.52645569
 Q    354 353 245     1.570747819550    25.39329514    45.90281215
 Q    116  84  83     7.403917088860   116.89294191   157.34500592
 Q    356 116  84     2.890786896634    78.44936432    18.57178275
 Q    357 356 116     1.538938015634    25.13625273   210.86479097
 Q     72  71  30     5.210335131402   116.90052438   201.99917745
 Q    359  72  71     3.020430333739   105.94568760   292.97385028
 Q    359  72  71     1.614472124940    83.35210457   288.81678544
 Q     65  15   1     3.424682222298    84.60004030   197.53062639
 Q    362  65  15     2.818417406508   133.63034682    45.53843287
 Q    362  65  15     1.536848170515   151.93936646    76.41603816
 Q    312 311 185     4.598251617390   128.96113277   281.61241577
 Q    365 312 311     2.816706374861    80.83639599   356.87960217
 Q    365 312 311     1.543109215015    68.17817604    19.33178811
 Q    111 110  45     3.696769957331    98.72849839    58.35991193
 Q    368 111 110     2.799474762245   168.22163767   318.78257966
 Q    369 368 111     1.534988141790    25.77573961   195.39135613
 Q    346 345 344     3.755376059724    79.85175720   120.90127342
 Q    371 346 345     2.776097094305   158.72384101   333.32422291
 Q    372 371 346     1.556703123536    28.16170088   208.45639512
 Q    264 263 128     4.119993034565   136.85022839   217.67926344
 Q    374 264 263     2.900960436125    68.83699767   254.17799346
 Q    374 264 263     1.582864209790    61.81283005   228.37339648
 Q    366 365 312     5.317556373387    89.09017226   217.85762517
 Q    377 366 365     2.798517884015    95.85638905    81.63718899
 Q    378 377 366     1.570179346505    27.96645661   197.59562342
 Q    352 350  90     3.809286673001   112.15525969   176.45158554
 Q    380 352 350     2.884170329183   149.20907969    70.05045503
 Q    380 352 350     1.587032465522   170.38087620   116.82408067
 Q    250 248 122     4.066425437642   109.91817876   239.62836645
 Q    383 250 248     2.945367187190   110.27815697   275.31702690
 Q    383 250 248     1.605600113141   136.30380719   281.43839291
 Q    174 173  77     4.441861474457   144.86160664    53.06361324
 Q    386 174 173     2.979181868582    81.51140923   154.03276946
 Q    386 174 173     1.587932271387    57.62185707   147.60851058
 Q    172 171 170     6.611827418962   126.98382529   116.16193909
 Q    389 172 171     2.973602815253    15.60050931   330.08101403
 Q    389 172 171     1.595560133485    34.94323887     2.19767271
 Q    124 123 122     4.207644027540    96.58319598   150.64946714
 Q    392 124 123     2.943851253922   124.79617247   187.21197534
 Q    392 124 123     1.583879119444   143.74456957   167.50565980
 Q    316 314 239     5.207318581644    86.04679799   290.40343597
 Q    395 316 314     2.706665764885    63.29181645   150.48954828
 Q    396 395 316     1.529160969660    27.78357397   204.31232485
 Q    259 258 257     4.309321465305    98.06730958   125.30412644
 Q    398 259 258     2.834652191053   157.93355295   326.28592412
 Q    398 259 258     1.558537236836   164.80658376    52.39958313
 Q    234 233 151     4.252429687164   138.03708163    24.30870707
 Q    401 234 233     2.995916290920   110.23652690    76.89216101
 Q    402 401 234     1.622965631688    22.66769094   327.21991072
 Q     69  68  31     4.727413469808   153.16254881   243.48232576
 Q    404  69  68     2.994962557099    90.87433450   133.25423870
 Q    405 404  69     1.635786936161    24.49697257    40.01216040
 Q     81  80  28     3.674873601322   175.18832201   298.15426527
 Q    407  81  80     2.940270552609   105.40973399    96.16578571
 Q    407  81  80     1.553947894609    96.63613038    73.82222375
 Q    130 128  33     4.094823311133    98.09083943   204.99808362
 Q    410 130 128     2.994783698194   118.83138213    91.39648571
 Q    410 130 128     1.619441272193   140.45751385    81.66256897
 Q     56  38  13     3.636237719838   108.72725028    87.37845429
 Q    413  56  38     2.805081873176   150.06799142    79.38686553
 Q    414 413  56     1.561627418346    27.07856436   242.08714517
 Q    404  69  68     3.940883286963    89.83086848   319.89461669
 Q    416 404  69     2.855112915231    87.00181149   107.65001000
 Q    417 416 404     1.577553517884    25.46916046    27.77021223
 Q    317 221 107     3.878452850679   102.71033352    13.04180356
 Q    419 317 221     2.941242021038    94.73517150   199.59816081
 Q    420 419 317     1.569610667573    23.21582590   299.53876243
 Q    236 229 228     5.648732490393    79.83787464    61.65881387
 Q    422 236 229     2.948457274265    43.54753748    20.19140250
 Q    423 422 236     1.621424667024    25.31250400   134.49830486
 Q    304 302 303     3.974539284007   125.09543221   138.90181717
 Q    425 304 302     2.749730101423   134.57177279    12.04950981
 Q    425 304 302     1.528343392608   150.97585903   331.62089455
 Q    106 105 104     6.258446581292    91.23473957   121.05407837
 Q    428 106 105     2.878593216136    30.71855285   184.67322925
 Q    428 106 105     1.583428128797    55.43966112   193.39396298
 Q    417 416 404     4.137550946904   101.91011094    66.20217658
 Q    431 417 416     2.907538795266    78.09920238   208.58274825
 Q    432 431 417     1.598355342757    25.32541297   213.57670169
 Q    121 119  40     4.338516541058   130.29960379   186.37868405
 Q    434 121 119     2.895477331063   173.77528270   113.92682216
 Q    435 434 121     1.553488214701    24.85747493   208.07893699
 Q    355 354 353     4.163363031240   100.67751487   139.62627834
 Q    437 355 354     2.974143181028   168.07462555   189.02954683
 Q    438 437 355     1.601145672284    25.05757172   177.60289566
 Q    363 362  65     4.518658822817   135.88039401    43.21891642
 Q    440 363 362     2.948820601034    85.82115003   226.96491374
 Q    440 363 362     1.584217278175    79.10755927   203.33721520
 Q    172 171 170     3.883375710507   102.54578278   218.88234004
 Q    443 172 171     2.823923678431   130.27500415   286.20680395
 Q    444 443 172     1.564026671748    25.91831974   163.35318425
 Q    349 348 347     3.992289654900    84.27820229   268.28636597
 Q    446 349 348     2.978822244977   128.84617282    16.16503114
 Q    446 349 348     1.588943943909   151.33130391    27.38511183
 Q     92  87  86     3.872325057673    82.62965671   124.63187906
 Q    449  92  87     3.034761321274   126.39329625    40.13480347
 Q    449  92  87     1.617345050027   144.42777657    58.11308874
 Q    372 371 346     4.424058350813   169.13927940   204.97161280
 Q    452 372 373     3.050956844544    62.65162899   240.89438266
 Q    453 452 372     1.606156049626    22.36571626   304.42011608
 Q    238 237 236     3.687000489182   107.05151093   134.61100200
 Q    455 238 237     2.831942348520   126.84224091    48.12865824
 Q    455 238 237     1.561055624025   141.42254296    15.46721061
 Q    271 270 269     4.129386723516    81.15345080   149.17145121
 Q    458 271 270     2.930720935916   164.89242113   167.00239106
 Q    459 458 271     1.600030124408    24.96819953   176.19991211
 Q    320 104  75     4.821061372330    90.67981575   250.04017499
 Q    461 320 104     2.742708174446    71.34655367    36.91776308
 Q    461 320 104     1.504796407659    51.65319492    58.12123549
 Q    127 126 125     3.625566527825   106.46192455   200.52907100
 Q    464 127 126     2.860548552815   139.97388494   326.19367215
 Q    464 127 126     1.572679090878   160.73810342   297.09013236
 Q    132 131  74     5.146477530236    95.31595903    75.16197065
 Q    467 132 131     3.026690054912   121.70804378   326.94992688
 Q    467 132 131     1.602149001263   143.99228023   325.96963328
 Q    295 293 216     3.470979908083   103.30697558   229.57156051
 Q    470 295 293     3.058847338933   131.01427573   294.87164607
 Q    471 470 295     1.644821795473    22.73792459   213.36335903
 Q    276 275 238     3.828736247814   107.95814863    28.27285951
 Q    473 276 275     2.772042093545   157.17850136    88.26111994
 Q    474 473 276     1.543340617763    26.80373034     0.36358963
 Q    377 366 365     5.219647990597    84.60479954   349.43797194
 Q    476 377 366     2.951725605204    84.36945174   308.43885793
 Q    476 377 366     1.606711793751    95.61547765   330.09675390
 Q     98  63  62     4.366739634955    75.70176981   144.74828914
 Q    479  98  63     2.984271880612    72.62238181   350.07899665
 Q    479  98  63     1.621314542076    57.66535194   329.05991600
 Q    196 195 194     3.986068098647   120.44160054   111.02428900
 Q    482 196 195     3.073289679066   130.39035632     7.21149479
 Q    483 482 196     1.655425979772    23.30881985   158.30709656
 Q    382 380 381     4.706973614969   122.00614262   226.09770033
 Q    485 382 380     3.034114056154   158.39275726    67.67442033
 Q    486 485 382     1.642323138022    23.86272774   296.96620569
 Q    159 158 142     4.181592889437   104.27324238   300.52418954
 Q    488 159 158     2.807118045751    70.27490771   192.36601401
 Q    488 159 158     1.565852206856    80.08547377   166.65800269
 Q    136 134 133     4.214767152781    99.25343270   235.61306684
 Q    491 136 134     2.839246698991   172.58344010    71.59582367
 Q    491 136 134     1.576761033380   150.58673448     9.01309630
 Q    471 470 295     5.021518305413   135.70998718    12.84887594
 Q    494 471 470     3.045802406016    92.84528235    24.99732840
 Q    494 471 470     1.608266855651    71.15990150    34.34807660
 Q    391 389 172     3.712722769657   119.30738069   138.49078866
 Q    497 391 389     3.051600537196   136.62711247   320.00671475
 Q    497 391 389     1.617455445239   158.79890453   306.73359622
 Q    318 317 221     4.370581545879   145.66314153   221.19622360
 Q    500 318 317     2.848789568153    73.43224295   237.00765696
 Q    500 318 317     1.556932505859    49.37848889   233.21656766
 Q    394 392 124     3.993541745147   108.02211933   232.83854338
 Q    503 394 392     2.896340529963   127.86714464   238.57959182
 Q    504 503 394     1.579928586360    26.05369567   185.74930663
 Q     86  20   3     3.756944751256   107.15917915   284.39769290
 Q    506  86  20     2.920528791338   165.71158846    59.04414226
 Q    507 506  86     1.575288218729    24.05886338   159.80600677
 Q    358 357 356     3.835771673957    86.17052745   136.75778117
 Q    509 358 357     2.869460620139   136.54267552    37.36911684
 Q    509 358 357     1.546576620814   153.66430910     3.36415147
 Q    180 179 119     5.241904098197   138.39701331   239.88961176
 Q    512 180 179     3.089745571000   142.69212899    90.05552588
 Q    513 512 180     1.665212258164    22.42690369   300.50980373
 Q    224 198 197     4.401155532387    98.32185020   323.96469890
 Q    515 224 198     2.877166219530    78.39363992   307.39644835
 Q    516 515 224     1.574834767879    24.72583267   326.65028900
 Q    249 248 122     4.623615758823   151.52854624     9.39727491
 Q    518 249 248     2.727301046721    86.23290578   301.13667421
 Q    519 518 249     1.497302414303    26.11310528   326.69214097
 Q    508 507 506     3.825050305934   122.32701925   168.28734549
 Q    521 508 507     2.908214231676   147.86430015    26.39550330
 Q    522 521 508     1.619661769338    26.28900858   147.92294281
 Q    382 380 381     4.208832052257    85.11750538   277.67461948
 Q    524 382 380     2.880701394542   144.96870346    79.83871727
 Q    524 382 380     1.570293057577   119.54460685    76.10062770
 Q    465 464 127     4.131115947513    95.72321499    92.57153593
 Q    527 465 464     3.055810449883   144.33447895    58.98502482
 Q    528 527 465     1.632071469020    22.49760941   251.02489784
 Q     50  17  15     4.121899476000    72.59388083   269.73024224
 Q    530  50  17     3.016585400643   129.98674828   189.99739134
 Q    530  50  17     1.609154787730   147.88169490   214.46829065
 Q    121 119  40     3.957431244556   105.66639339   280.51926618
 Q    533 121 119     2.979960904174   124.30475592   112.92411205
 Q    533 121 119     1.620102673598   148.03766538   113.09775480
 Q    277 276 275     3.898244401068    93.18058526   277.85710722
 Q    536 277 276     2.850982414999   168.13538902    97.53905326
 Q    536 277 276     1.556244257462   144.14486513   133.23246578
 Q    339 338 178     4.152928467211   151.58060009    11.30753546
 Q    539 339 338     2.812709919910    66.69299395   328.59168366
 Q    539 339 338     1.506219607606    50.79528098   304.51010555
 Q     74  19  17     3.334817864716    86.50343723   150.83042924
 Q    542  74  19     2.800431313519   147.04173928   120.44256191
 Q    543 542  74     1.545652739835    26.88426516   199.69283664
 Q     76  74  19     3.669038458147   175.52723551   338.46449827
 Q    545  76  74     2.974383312083    79.14721673   155.00986851
 Q    546 545  76     1.629991489779    24.43882295    81.86651947
 Q    139 138 137     3.914744544916    92.37894967   234.30723756
 Q    548 139 138     2.943669289469   109.91333115    74.26157477
 Q    548 139 138     1.618558983230   130.65583283    58.51457648
 Q    132 131  74     4.788470566626   128.34367200   222.12898721
 Q    551 132 131     2.930355365020    66.74336581   257.45210249
 Q    551 132 131     1.607600584744    44.24591258   243.13163137
 Q    115 114 113     3.931220853618   109.44742645   173.62743525
 Q    554 115 114     2.957044034031   178.67257419    85.99488991
 Q    555 554 115     1.584668044233    24.35710192   208.91428586
 Q    541 539 339     3.986426437166   104.15209762   275.48134904
 Q    557 541 539     2.963979869213   122.86458829   135.40322296
 Q    558 557 541     1.621424667024    24.01379437   170.88822461
 Q    442 440 363     3.558008562812   107.04985084   240.13792631
 Q    560 442 440     2.900467996733   166.02278537   195.94531472
 Q    561 560 442     1.573019657329    24.42334311   142.37588277
 Q    426 425 304     5.239348775204   125.67397851    49.78969396
 Q    563 426 425     2.901452791939    51.75738539     9.00848236
 Q    563 426 425     1.589842667931    27.10965365   351.69805407
 Q    334 332 155     3.733919044542   120.42927730   296.06487947
 Q    566 334 332     2.875055448905   143.69495946   121.97547141
 Q    566 334 332     1.558078910922   169.58656747   110.48528357
 Q    192 191  58     4.212055001665   150.56690491   240.70295569
 Q    569 192 191     2.871140213513    81.48556381    83.96298620
 Q    570 569 192     1.546345702318    26.64828296    54.13778762
 Q    562 561 560     3.666896579121    99.78099632   137.21142942
 Q    572 562 561     3.008702763106   140.86028189   327.96103135
 Q    573 572 562     1.616461616915    22.65740297   228.91585696
 Q    559 558 557     4.185391447673   108.18896365   229.35605432
 Q    575 559 558     2.888067900234   152.35583119   262.79476869
 Q    576 575 559     1.601034152474    26.27910471   200.02902580
 Q    327 326 145     4.483551975477   137.21213067   349.68293454
 Q    578 327 326     2.811948046413    85.85149811   142.86247339
 Q    579 578 327     1.565281955843    26.59830572    20.33153462
 Q    569 192 191     3.870664738618   158.98257808   344.73085602
 Q    581 569 192     2.832698844419    99.29847441   282.58863947
 Q    581 569 192     1.560826847644    75.81064948   292.14002527
 Q    553 551 132     3.586548861596   126.89906229   276.89903098
 Q    584 553 551     2.824366245196   150.80655248    38.20303114
 Q    585 584 553     1.547384564176    26.76617244   146.15299052
 Q    285 284 156     4.973858264879   118.30356380   153.32175179
 Q    587 285 284     2.922423433061    64.09632327   126.68585104
 Q    587 285 284     1.552913423467    40.19339383   128.68470275
 Q    109 107  96     3.918163835064   106.90376963   151.76302058
 Q    590 109 107     2.770753550690   147.35771966   352.22716774
 Q    591 590 109     1.527876009296    26.45796580   147.86660454
 Q    500 318 317     3.934625825461   161.74569119    76.67189258
 Q    593 500 318     2.877848784449    81.91413725   233.55467528
 Q    593 500 318     1.520965422717    70.80428462   257.68497276
 Q    288 287 223     4.541087000667   110.66226780   298.25225540
 Q    596 288 287     2.880887336217    77.19243412   171.51061741
 Q    597 596 288     1.555555704553    24.51359423   346.24953423
 Q    233 151 150     3.926858181454    94.92773371   161.09691799
 Q    599 233 151     2.971440369481   111.86722365    22.60133735
 Q    599 233 151     1.619661769338   135.94133434    27.34263875
 Q    101  63  62     4.121249651860    87.68079281   274.74392312
 Q    602 101  63     2.883984599175    85.75097063   273.20161429
 Q    603 602 101     1.567219962721    26.38856302   304.74962320
 Q    204 203 150     3.885444208946   145.28320756   214.05912811
 Q    605 204 203     2.889427718261    75.37655902    37.35880980
 Q    606 605 204     1.574494594040    24.54906858    54.28727605
 Q    451 449  92     3.843955654829    80.70474353    52.47742333
 Q    608 451 449     2.928221958508   149.23794558   338.40645671
 Q    608 451 449     1.605377684642   160.11259990   284.14876394
 Q    263 128  33     4.469911397170   122.83866462   127.09910237
 Q    611 263 128     2.654106732076    89.49639328     3.34832138
 Q    611 263 128     1.504796407659    61.74740627    11.59324144
 Q    577 576 575     3.438003429924    85.82563323   252.79203602
 Q    614 577 576     2.926086996532   163.36796820   197.01581275
 Q    615 614 577     1.604042465932    24.68770042   158.45998549
 Q    578 327 326     4.222301162482   147.92935227   204.52227398
 Q    617 578 327     3.044101872210   105.14422731     4.30705002
 Q    617 578 327     1.625274339257   125.96950681    13.67309397
 Q    512 180 179     4.598872866323    73.81466180   279.51348657
 Q    620 512 180     2.863730164279    73.37091745   283.10298325
 Q    621 620 512     1.577553517884    26.41509690    19.46749130
 Q    199 198 197     3.625024755272   108.07844222   251.22847413
 Q    623 199 198     2.763397383520   114.00986961   346.99117851
 Q    624 623 199     1.503609378676    26.64204288   175.53784406
 Q    617 578 327     4.927984028866    72.28350155   141.93753001
 Q    626 617 578     2.991622094316    66.55269200    75.84193250
 Q    627 626 617     1.597349630903    21.81904689   288.53001254
 Q    357 356 116     4.062076106842   113.39000886    40.97937264
 Q    629 357 356     2.972461720467   113.76752022   245.96813867
 Q    629 357 356     1.605488902743    92.18099514   237.03070062
 Q    458 271 270     4.446642444600   103.17656537    90.68664420
 Q    632 458 271     3.084887477474   106.91928548    42.90128968
 Q    632 458 271     1.640038430487   129.05167465    39.98290636

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
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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
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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
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Atom 185Q    basis set group =>   4
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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
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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
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Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
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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
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Atom 288Q    basis set group =>   4
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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
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Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
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Atom 305Q    basis set group =>   4
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Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
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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
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Atom 320Q    basis set group =>   4
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Atom 322Q    basis set group =>   4
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Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
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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
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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
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Atom 347Q    basis set group =>   4
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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
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Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
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Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
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Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
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Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
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Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
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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
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Atom 388Q    basis set group =>   4
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Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
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Atom 394Q    basis set group =>   4
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Atom 396Q    basis set group =>   4
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Atom 398Q    basis set group =>   4
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Atom 400Q    basis set group =>   4
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Atom 402Q    basis set group =>   4
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Atom 404Q    basis set group =>   4
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Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
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Atom 411Q    basis set group =>   4
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Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
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Atom 418Q    basis set group =>   4
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Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
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Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
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Atom 427Q    basis set group =>   4
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Atom 431Q    basis set group =>   4
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Atom 433Q    basis set group =>   4
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Atom 438Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
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Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final064.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    634
Number of basis functions                   ...   2612
Number of shells                            ...   1044
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2321
   # of shells in Aux-J                     ...    815
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    224955
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    267482
          la=0 lb=0:  59712 shell pairs
          la=1 lb=0:  64494 shell pairs
          la=1 lb=1:  17427 shell pairs
          la=2 lb=0:  33563 shell pairs
          la=2 lb=1:  18943 shell pairs
          la=2 lb=2:   5029 shell pairs
          la=3 lb=0:  13279 shell pairs
          la=3 lb=1:   7661 shell pairs
          la=3 lb=2:   4013 shell pairs
          la=3 lb=3:    834 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4672.003435950856 Eh

SHARK setup successfully completed in   7.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 314.2 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2321
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final064.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4672.0034359509 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                        ... 2.602e-06
Time for diagonalization                   ...    0.918 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.102 sec
Total time needed                          ...    2.063 sec

Time for model grid setup =    1.839 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    319.968692297
     EX              =   -277.128465792
     EC              =    -10.910989659
     EX+EC           =   -288.039455451
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 (   6.6 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   413329
Total number of batches                      ...     6644
Average number of points per batch           ...       62
Average number of grid points per atom       ...      652
Time for grid setup =    6.368 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                  ...    52619
Total number of batches                      ...     1059
Average number of points per batch           ...       49
Average number of grid points per atom       ...       83
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                  ...   114781
Total number of batches                      ...     1975
Average number of points per batch           ...       58
Average number of grid points per atom       ...      181
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                  ...   245278
Total number of batches                      ...     4009
Average number of points per batch           ...       61
Average number of grid points per atom       ...      387
UseSFitting                                  ... on

Time for X-Grid setup             =   11.515 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.199 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2543.1126313155   0.000000000000 1.21221880  0.00113425  0.3973803 0.7000
  1  -2544.5472461327  -1.434614817133 0.86654831  0.00081232  0.1545939 0.7000
                               ***Turning on DIIS***
  2  -2545.0025266129  -0.455280480222 0.23616093  0.00062174  0.0363264 0.0000
  3  -2545.8257366630  -0.823210050072 0.85338596  0.00072379  0.0900822 0.0000
  4  -2545.9804113751  -0.154674712192 0.20510717  0.00017652  0.0173374 0.0000
  5  -2545.9856562020  -0.005244826845 0.05470927  0.00004648  0.0046345 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  -2545.98600515  -0.0003489502  0.000167  0.000167  0.013822  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -2545.98606307  -0.0000579225  0.000080  0.000259  0.020791  0.000033
  8  -2545.98606523  -0.0000021510  0.000081  0.000090  0.006857  0.000008
  9  -2545.98607065  -0.0000054262  0.000015  0.000041  0.006882  0.000008
 10  -2545.98607076  -0.0000001069  0.000019  0.000017  0.003868  0.000003
 11  -2545.98607091  -0.0000001540  0.000003  0.000010  0.005675  0.000005
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.322355744 Eh
New exchange energy                            =    -56.322216863 Eh
Exchange energy change after final integration =      0.000138882 Eh
Total energy after final integration           =  -2545.985932051 Eh
Final COS-X integration done in                =    80.825 sec

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

Total Energy       :        -2545.98593205 Eh          -69279.79933 eV

Components:
Nuclear Repulsion  :         4672.00343595 Eh          127131.67674 eV
Electronic Energy  :        -7217.98936800 Eh         -196411.47607 eV
One Electron Energy:       -12928.00885302 Eh         -351789.00550 eV
Two Electron Energy:         5710.01948502 Eh          155377.52943 eV
Max COSX asymmetry :            0.00001238 Eh               0.00034 eV

Virial components:
Potential Energy   :        -4905.16659740 Eh         -133476.36892 eV
Kinetic Energy     :         2359.18066535 Eh           64196.56959 eV
Virial Ratio       :            2.07918226


DFT components:
N(Alpha)           :      159.999745596942 electrons
N(Beta)            :      159.999745596942 electrons
N(Total)           :      319.999491193885 electrons
E(X)               :     -224.336686740479 Eh       
E(C)               :      -12.954254490945 Eh       
E(XC)              :     -237.290941231424 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.9825e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.4409e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9244e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2944e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6070e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final064.orca.gbw) ****
             **** DENSITY final064.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final064.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final064.orca.gbw) ****
             **** DENSITY final064.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.192485      -522.2541 
   1   2.0000     -19.179295      -521.8951 
   2   2.0000     -19.166440      -521.5454 
   3   2.0000     -19.166401      -521.5443 
   4   2.0000     -19.164849      -521.5020 
   5   2.0000     -19.161200      -521.4028 
   6   2.0000     -19.156447      -521.2734 
   7   2.0000     -19.156404      -521.2723 
   8   2.0000     -19.156213      -521.2671 
   9   2.0000     -19.153335      -521.1887 
  10   2.0000     -19.151926      -521.1504 
  11   2.0000     -19.148128      -521.0471 
  12   2.0000     -19.147713      -521.0357 
  13   2.0000     -19.145401      -520.9728 
  14   2.0000     -19.144507      -520.9485 
  15   2.0000     -19.143970      -520.9339 
  16   2.0000     -19.142837      -520.9031 
  17   2.0000     -19.139944      -520.8243 
  18   2.0000     -19.139038      -520.7997 
  19   2.0000     -19.137236      -520.7507 
  20   2.0000     -19.136430      -520.7287 
  21   2.0000     -19.136031      -520.7179 
  22   2.0000     -19.132124      -520.6116 
  23   2.0000     -19.127567      -520.4876 
  24   2.0000     -19.125168      -520.4223 
  25   2.0000     -19.124431      -520.4022 
  26   2.0000     -19.113409      -520.1023 
  27   2.0000     -19.112004      -520.0641 
  28   2.0000     -19.110641      -520.0270 
  29   2.0000     -10.240930      -278.6699 
  30   2.0000     -10.222339      -278.1640 
  31   2.0000     -10.184118      -277.1240 
  32   2.0000     -10.183882      -277.1175 
  33   2.0000      -1.072060       -29.1722 
  34   2.0000      -1.069856       -29.1122 
  35   2.0000      -1.062612       -28.9152 
  36   2.0000      -1.054157       -28.6851 
  37   2.0000      -1.045483       -28.4490 
  38   2.0000      -1.042472       -28.3671 
  39   2.0000      -1.041665       -28.3452 
  40   2.0000      -1.039615       -28.2894 
  41   2.0000      -1.036910       -28.2157 
  42   2.0000      -1.035996       -28.1909 
  43   2.0000      -1.034357       -28.1463 
  44   2.0000      -1.032487       -28.0954 
  45   2.0000      -1.031094       -28.0575 
  46   2.0000      -1.026720       -27.9385 
  47   2.0000      -1.023875       -27.8611 
  48   2.0000      -1.022339       -27.8193 
  49   2.0000      -1.021773       -27.8038 
  50   2.0000      -1.020325       -27.7645 
  51   2.0000      -1.017751       -27.6944 
  52   2.0000      -1.016717       -27.6663 
  53   2.0000      -1.015895       -27.6439 
  54   2.0000      -1.012605       -27.5544 
  55   2.0000      -1.011550       -27.5257 
  56   2.0000      -1.008370       -27.4392 
  57   2.0000      -1.005995       -27.3745 
  58   2.0000      -1.004255       -27.3272 
  59   2.0000      -1.001364       -27.2485 
  60   2.0000      -0.992542       -27.0084 
  61   2.0000      -0.978954       -26.6387 
  62   2.0000      -0.804878       -21.9018 
  63   2.0000      -0.723161       -19.6782 
  64   2.0000      -0.648830       -17.6556 
  65   2.0000      -0.590101       -16.0575 
  66   2.0000      -0.587375       -15.9833 
  67   2.0000      -0.579002       -15.7554 
  68   2.0000      -0.577355       -15.7106 
  69   2.0000      -0.571304       -15.5460 
  70   2.0000      -0.566939       -15.4272 
  71   2.0000      -0.564931       -15.3726 
  72   2.0000      -0.562216       -15.2987 
  73   2.0000      -0.557743       -15.1770 
  74   2.0000      -0.556507       -15.1433 
  75   2.0000      -0.553587       -15.0639 
  76   2.0000      -0.551933       -15.0189 
  77   2.0000      -0.549866       -14.9626 
  78   2.0000      -0.548168       -14.9164 
  79   2.0000      -0.546085       -14.8597 
  80   2.0000      -0.545715       -14.8497 
  81   2.0000      -0.545522       -14.8444 
  82   2.0000      -0.543325       -14.7846 
  83   2.0000      -0.540229       -14.7004 
  84   2.0000      -0.539645       -14.6845 
  85   2.0000      -0.539406       -14.6780 
  86   2.0000      -0.534560       -14.5461 
  87   2.0000      -0.533500       -14.5173 
  88   2.0000      -0.532714       -14.4959 
  89   2.0000      -0.520784       -14.1713 
  90   2.0000      -0.519132       -14.1263 
  91   2.0000      -0.515297       -14.0220 
  92   2.0000      -0.510582       -13.8937 
  93   2.0000      -0.509937       -13.8761 
  94   2.0000      -0.500260       -13.6128 
  95   2.0000      -0.475645       -12.9430 
  96   2.0000      -0.472517       -12.8578 
  97   2.0000      -0.464601       -12.6424 
  98   2.0000      -0.457932       -12.4610 
  99   2.0000      -0.454331       -12.3630 
 100   2.0000      -0.447941       -12.1891 
 101   2.0000      -0.443007       -12.0548 
 102   2.0000      -0.440310       -11.9814 
 103   2.0000      -0.434648       -11.8274 
 104   2.0000      -0.433289       -11.7904 
 105   2.0000      -0.431788       -11.7496 
 106   2.0000      -0.428149       -11.6505 
 107   2.0000      -0.427339       -11.6285 
 108   2.0000      -0.426758       -11.6127 
 109   2.0000      -0.422470       -11.4960 
 110   2.0000      -0.420908       -11.4535 
 111   2.0000      -0.418190       -11.3795 
 112   2.0000      -0.415076       -11.2948 
 113   2.0000      -0.413469       -11.2511 
 114   2.0000      -0.410849       -11.1798 
 115   2.0000      -0.407056       -11.0766 
 116   2.0000      -0.406574       -11.0634 
 117   2.0000      -0.403029       -10.9670 
 118   2.0000      -0.402082       -10.9412 
 119   2.0000      -0.398581       -10.8459 
 120   2.0000      -0.397844       -10.8259 
 121   2.0000      -0.391536       -10.6542 
 122   2.0000      -0.389928       -10.6105 
 123   2.0000      -0.388168       -10.5626 
 124   2.0000      -0.385795       -10.4980 
 125   2.0000      -0.383786       -10.4434 
 126   2.0000      -0.383222       -10.4280 
 127   2.0000      -0.374695       -10.1960 
 128   2.0000      -0.372122       -10.1260 
 129   2.0000      -0.366274        -9.9668 
 130   2.0000      -0.362093        -9.8531 
 131   2.0000      -0.358998        -9.7688 
 132   2.0000      -0.357481        -9.7275 
 133   2.0000      -0.356361        -9.6971 
 134   2.0000      -0.354555        -9.6479 
 135   2.0000      -0.350408        -9.5351 
 136   2.0000      -0.348206        -9.4752 
 137   2.0000      -0.346368        -9.4252 
 138   2.0000      -0.345625        -9.4049 
 139   2.0000      -0.344912        -9.3855 
 140   2.0000      -0.340926        -9.2771 
 141   2.0000      -0.339934        -9.2501 
 142   2.0000      -0.337777        -9.1914 
 143   2.0000      -0.337239        -9.1767 
 144   2.0000      -0.336676        -9.1614 
 145   2.0000      -0.334975        -9.1151 
 146   2.0000      -0.333964        -9.0876 
 147   2.0000      -0.330496        -8.9932 
 148   2.0000      -0.328077        -8.9274 
 149   2.0000      -0.327147        -8.9021 
 150   2.0000      -0.324987        -8.8433 
 151   2.0000      -0.322948        -8.7879 
 152   2.0000      -0.322174        -8.7668 
 153   2.0000      -0.313270        -8.5245 
 154   2.0000      -0.312955        -8.5159 
 155   2.0000      -0.311171        -8.4674 
 156   2.0000      -0.306958        -8.3528 
 157   2.0000      -0.302898        -8.2423 
 158   2.0000      -0.293596        -7.9892 
 159   2.0000      -0.289678        -7.8825 
 160   0.0000      -0.045490        -1.2378 
 161   0.0000      -0.027378        -0.7450 
 162   0.0000      -0.022682        -0.6172 
 163   0.0000      -0.017175        -0.4674 
 164   0.0000      -0.013025        -0.3544 
 165   0.0000      -0.003692        -0.1005 
 166   0.0000      -0.002531        -0.0689 
 167   0.0000       0.005699         0.1551 
 168   0.0000       0.011135         0.3030 
 169   0.0000       0.016622         0.4523 
 170   0.0000       0.022295         0.6067 
 171   0.0000       0.028243         0.7685 
 172   0.0000       0.029935         0.8146 
 173   0.0000       0.031038         0.8446 
 174   0.0000       0.034220         0.9312 
 175   0.0000       0.038134         1.0377 
 176   0.0000       0.041365         1.1256 
 177   0.0000       0.044117         1.2005 
 178   0.0000       0.046170         1.2563 
 179   0.0000       0.052416         1.4263 
 180   0.0000       0.054470         1.4822 
 181   0.0000       0.058817         1.6005 
 182   0.0000       0.061490         1.6732 
 183   0.0000       0.063324         1.7231 
 184   0.0000       0.064489         1.7548 
 185   0.0000       0.066951         1.8218 
 186   0.0000       0.069534         1.8921 
 187   0.0000       0.072176         1.9640 
 188   0.0000       0.073454         1.9988 
 189   0.0000       0.076324         2.0769 
 190   0.0000       0.078511         2.1364 
 191   0.0000       0.079874         2.1735 
 192   0.0000       0.083258         2.2656 
 193   0.0000       0.085177         2.3178 
 194   0.0000       0.087070         2.3693 
 195   0.0000       0.089820         2.4441 
 196   0.0000       0.093212         2.5364 
 197   0.0000       0.096244         2.6189 
 198   0.0000       0.098818         2.6890 
 199   0.0000       0.099478         2.7069 
 200   0.0000       0.101025         2.7490 
 201   0.0000       0.101753         2.7689 
 202   0.0000       0.104661         2.8480 
 203   0.0000       0.105190         2.8624 
 204   0.0000       0.108835         2.9615 
 205   0.0000       0.110049         2.9946 
 206   0.0000       0.110594         3.0094 
 207   0.0000       0.112562         3.0630 
 208   0.0000       0.113909         3.0996 
 209   0.0000       0.115680         3.1478 
 210   0.0000       0.116476         3.1695 
 211   0.0000       0.118108         3.2139 
 212   0.0000       0.120357         3.2751 
 213   0.0000       0.122696         3.3387 
 214   0.0000       0.123573         3.3626 
 215   0.0000       0.123817         3.3692 
 216   0.0000       0.129053         3.5117 
 217   0.0000       0.129363         3.5201 
 218   0.0000       0.129518         3.5244 
 219   0.0000       0.130640         3.5549 
 220   0.0000       0.135332         3.6826 
 221   0.0000       0.136285         3.7085 
 222   0.0000       0.137311         3.7364 
 223   0.0000       0.138690         3.7740 
 224   0.0000       0.141832         3.8594 
 225   0.0000       0.142976         3.8906 
 226   0.0000       0.143775         3.9123 
 227   0.0000       0.145625         3.9627 
 228   0.0000       0.147286         4.0079 
 229   0.0000       0.148081         4.0295 
 230   0.0000       0.150607         4.0982 
 231   0.0000       0.152148         4.1401 
 232   0.0000       0.153384         4.1738 
 233   0.0000       0.154409         4.2017 
 234   0.0000       0.156228         4.2512 
 235   0.0000       0.158224         4.3055 
 236   0.0000       0.159470         4.3394 
 237   0.0000       0.161235         4.3874 
 238   0.0000       0.161383         4.3915 
 239   0.0000       0.165235         4.4963 
 240   0.0000       0.166544         4.5319 
 241   0.0000       0.167265         4.5515 
 242   0.0000       0.168066         4.5733 
 243   0.0000       0.169932         4.6241 
 244   0.0000       0.170663         4.6440 
 245   0.0000       0.171828         4.6757 
 246   0.0000       0.173833         4.7302 
 247   0.0000       0.176199         4.7946 
 248   0.0000       0.176781         4.8105 
 249   0.0000       0.179718         4.8904 
 250   0.0000       0.180518         4.9121 
 251   0.0000       0.182574         4.9681 
 252   0.0000       0.183828         5.0022 
 253   0.0000       0.185315         5.0427 
 254   0.0000       0.186409         5.0725 
 255   0.0000       0.187501         5.1022 
 256   0.0000       0.188757         5.1363 
 257   0.0000       0.190077         5.1723 
 258   0.0000       0.193643         5.2693 
 259   0.0000       0.194854         5.3022 
 260   0.0000       0.196439         5.3454 
 261   0.0000       0.198541         5.4026 
 262   0.0000       0.199540         5.4298 
 263   0.0000       0.201730         5.4894 
 264   0.0000       0.203719         5.5435 
 265   0.0000       0.205774         5.5994 
 266   0.0000       0.206563         5.6209 
 267   0.0000       0.208331         5.6690 
 268   0.0000       0.210291         5.7223 
 269   0.0000       0.211827         5.7641 
 270   0.0000       0.212318         5.7775 
 271   0.0000       0.214174         5.8280 
 272   0.0000       0.217035         5.9058 
 273   0.0000       0.218343         5.9414 
 274   0.0000       0.220589         6.0025 
 275   0.0000       0.221811         6.0358 
 276   0.0000       0.223475         6.0811 
 277   0.0000       0.225567         6.1380 
 278   0.0000       0.226821         6.1721 
 279   0.0000       0.228987         6.2310 
 280   0.0000       0.229377         6.2417 
 281   0.0000       0.232653         6.3308 
 282   0.0000       0.233587         6.3562 
 283   0.0000       0.234166         6.3720 
 284   0.0000       0.236518         6.4360 
 285   0.0000       0.236882         6.4459 
 286   0.0000       0.238731         6.4962 
 287   0.0000       0.239232         6.5098 
 288   0.0000       0.241030         6.5588 
 289   0.0000       0.242290         6.5931 
 290   0.0000       0.244593         6.6557 
 291   0.0000       0.247136         6.7249 
 292   0.0000       0.247486         6.7344 
 293   0.0000       0.248808         6.7704 
 294   0.0000       0.250656         6.8207 
 295   0.0000       0.252014         6.8577 
 296   0.0000       0.254410         6.9228 
 297   0.0000       0.256108         6.9691 
 298   0.0000       0.256631         6.9833 
 299   0.0000       0.258569         7.0360 
 300   0.0000       0.260643         7.0925 
 301   0.0000       0.262862         7.1528 
 302   0.0000       0.264368         7.1938 
 303   0.0000       0.266473         7.2511 
 304   0.0000       0.268170         7.2973 
 305   0.0000       0.270508         7.3609 
 306   0.0000       0.272124         7.4049 
 307   0.0000       0.273705         7.4479 
 308   0.0000       0.274940         7.4815 
 309   0.0000       0.278934         7.5902 
 310   0.0000       0.279693         7.6108 
 311   0.0000       0.280841         7.6421 
 312   0.0000       0.282827         7.6961 
 313   0.0000       0.283946         7.7266 
 314   0.0000       0.286115         7.7856 
 315   0.0000       0.287968         7.8360 
 316   0.0000       0.291443         7.9306 
 317   0.0000       0.292578         7.9614 
 318   0.0000       0.293104         7.9758 
 319   0.0000       0.295958         8.0534 
 320   0.0000       0.298600         8.1253 
 321   0.0000       0.300567         8.1789 
 322   0.0000       0.301852         8.2138 
 323   0.0000       0.302361         8.2277 
 324   0.0000       0.306752         8.3472 
 325   0.0000       0.308292         8.3891 
 326   0.0000       0.309460         8.4208 
 327   0.0000       0.310232         8.4419 
 328   0.0000       0.311653         8.4805 
 329   0.0000       0.315509         8.5854 
 330   0.0000       0.316765         8.6196 
 331   0.0000       0.320082         8.7099 
 332   0.0000       0.321316         8.7435 
 333   0.0000       0.324592         8.8326 
 334   0.0000       0.326254         8.8778 
 335   0.0000       0.329477         8.9655 
 336   0.0000       0.331419         9.0184 
 337   0.0000       0.335988         9.1427 
 338   0.0000       0.337548         9.1851 
 339   0.0000       0.340545         9.2667 
 340   0.0000       0.342240         9.3128 
 341   0.0000       0.344146         9.3647 
 342   0.0000       0.344429         9.3724 
 343   0.0000       0.347142         9.4462 
 344   0.0000       0.350277         9.5315 
 345   0.0000       0.352972         9.6049 
 346   0.0000       0.356918         9.7122 
 347   0.0000       0.357715         9.7339 
 348   0.0000       0.358634         9.7589 
 349   0.0000       0.363099         9.8804 
 350   0.0000       0.365300         9.9403 
 351   0.0000       0.369906        10.0656 
 352   0.0000       0.371275        10.1029 
 353   0.0000       0.375768        10.2252 
 354   0.0000       0.377464        10.2713 
 355   0.0000       0.380123        10.3437 
 356   0.0000       0.382724        10.4144 
 357   0.0000       0.386591        10.5197 
 358   0.0000       0.389349        10.5947 
 359   0.0000       0.392001        10.6669 
 360   0.0000       0.394083        10.7236 
 361   0.0000       0.394936        10.7467 
 362   0.0000       0.395906        10.7732 
 363   0.0000       0.399900        10.8818 
 364   0.0000       0.405519        11.0347 
 365   0.0000       0.409685        11.1481 
 366   0.0000       0.410559        11.1719 
 367   0.0000       0.414696        11.2845 
 368   0.0000       0.415483        11.3059 
 369   0.0000       0.419617        11.4183 
 370   0.0000       0.420022        11.4294 
 371   0.0000       0.426370        11.6021 
 372   0.0000       0.428173        11.6512 
 373   0.0000       0.432295        11.7633 
 374   0.0000       0.433494        11.7960 
 375   0.0000       0.435231        11.8432 
 376   0.0000       0.437504        11.9051 
 377   0.0000       0.440638        11.9904 
 378   0.0000       0.441651        12.0179 
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 1266   0.0000       2.634550        71.6898 
 1267   0.0000       2.637038        71.7574 
 1268   0.0000       2.640392        71.8487 
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 1277   0.0000       2.685462        73.0751 
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 1300   0.0000       2.864683        77.9520 
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 1303   0.0000       2.895842        78.7999 
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 1573   0.0000       3.998011       108.7914 
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 1576   0.0000       4.003883       108.9512 
 1577   0.0000       4.005876       109.0054 
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 1653   0.0000       4.187589       113.9501 
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 1676   0.0000       4.257095       115.8415 
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 1682   0.0000       4.274336       116.3106 
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 1697   0.0000       4.332824       117.9021 
 1698   0.0000       4.335955       117.9873 
 1699   0.0000       4.340325       118.1062 
 1700   0.0000       4.343316       118.1876 
 1701   0.0000       4.347239       118.2944 
 1702   0.0000       4.349805       118.3642 
 1703   0.0000       4.355358       118.5153 
 1704   0.0000       4.356447       118.5450 
 1705   0.0000       4.366116       118.8081 
 1706   0.0000       4.367895       118.8565 
 1707   0.0000       4.374433       119.0344 
 1708   0.0000       4.380966       119.2122 
 1709   0.0000       4.384289       119.3026 
 1710   0.0000       4.388090       119.4060 
 1711   0.0000       4.395487       119.6073 
 1712   0.0000       4.400465       119.7427 
 1713   0.0000       4.403081       119.8139 
 1714   0.0000       4.405966       119.8924 
 1715   0.0000       4.412671       120.0749 
 1716   0.0000       4.419145       120.2510 
 1717   0.0000       4.425543       120.4251 
 1718   0.0000       4.429739       120.5393 
 1719   0.0000       4.437521       120.7511 
 1720   0.0000       4.443421       120.9116 
 1721   0.0000       4.451102       121.1206 
 1722   0.0000       4.454862       121.2230 
 1723   0.0000       4.460088       121.3652 
 1724   0.0000       4.467103       121.5561 
 1725   0.0000       4.474019       121.7443 
 1726   0.0000       4.477724       121.8451 
 1727   0.0000       4.481573       121.9498 
 1728   0.0000       4.487933       122.1229 
 1729   0.0000       4.494010       122.2882 
 1730   0.0000       4.498751       122.4172 
 1731   0.0000       4.508941       122.6945 
 1732   0.0000       4.513461       122.8175 
 1733   0.0000       4.518291       122.9490 
 1734   0.0000       4.523868       123.1007 
 1735   0.0000       4.531322       123.3035 
 1736   0.0000       4.532844       123.3450 
 1737   0.0000       4.538144       123.4892 
 1738   0.0000       4.543966       123.6476 
 1739   0.0000       4.546204       123.7085 
 1740   0.0000       4.553092       123.8959 
 1741   0.0000       4.559566       124.0721 
 1742   0.0000       4.562611       124.1549 
 1743   0.0000       4.572499       124.4240 
 1744   0.0000       4.587877       124.8425 
 1745   0.0000       4.590058       124.9018 
 1746   0.0000       4.594741       125.0293 
 1747   0.0000       4.598339       125.1272 
 1748   0.0000       4.603551       125.2690 
 1749   0.0000       4.604366       125.2912 
 1750   0.0000       4.611321       125.4804 
 1751   0.0000       4.614626       125.5704 
 1752   0.0000       4.618980       125.6888 
 1753   0.0000       4.626797       125.9015 
 1754   0.0000       4.632532       126.0576 
 1755   0.0000       4.635668       126.1429 
 1756   0.0000       4.642034       126.3162 
 1757   0.0000       4.643490       126.3558 
 1758   0.0000       4.650839       126.5558 
 1759   0.0000       4.654898       126.6662 
 1760   0.0000       4.660658       126.8230 
 1761   0.0000       4.661091       126.8347 
 1762   0.0000       4.668005       127.0229 
 1763   0.0000       4.669020       127.0505 
 1764   0.0000       4.670615       127.0939 
 1765   0.0000       4.674580       127.2018 
 1766   0.0000       4.677543       127.2824 
 1767   0.0000       4.681873       127.4002 
 1768   0.0000       4.687181       127.5447 
 1769   0.0000       4.691195       127.6539 
 1770   0.0000       4.692679       127.6943 
 1771   0.0000       4.696840       127.8075 
 1772   0.0000       4.698503       127.8528 
 1773   0.0000       4.700916       127.9184 
 1774   0.0000       4.705276       128.0371 
 1775   0.0000       4.706940       128.0823 
 1776   0.0000       4.711765       128.2136 
 1777   0.0000       4.713300       128.2554 
 1778   0.0000       4.718662       128.4013 
 1779   0.0000       4.721191       128.4701 
 1780   0.0000       4.724238       128.5530 
 1781   0.0000       4.726368       128.6110 
 1782   0.0000       4.731697       128.7560 
 1783   0.0000       4.732785       128.7856 
 1784   0.0000       4.735142       128.8498 
 1785   0.0000       4.738445       128.9397 
 1786   0.0000       4.741690       129.0279 
 1787   0.0000       4.744902       129.1154 
 1788   0.0000       4.748060       129.2013 
 1789   0.0000       4.749079       129.2290 
 1790   0.0000       4.753294       129.3437 
 1791   0.0000       4.757966       129.4708 
 1792   0.0000       4.759376       129.5092 
 1793   0.0000       4.765751       129.6827 
 1794   0.0000       4.769620       129.7880 
 1795   0.0000       4.770974       129.8248 
 1796   0.0000       4.774132       129.9107 
 1797   0.0000       4.776069       129.9634 
 1798   0.0000       4.779135       130.0469 
 1799   0.0000       4.781986       130.1244 
 1800   0.0000       4.785590       130.2225 
 1801   0.0000       4.789206       130.3209 
 1802   0.0000       4.789907       130.3400 
 1803   0.0000       4.792548       130.4119 
 1804   0.0000       4.795889       130.5028 
 1805   0.0000       4.797986       130.5598 
 1806   0.0000       4.799972       130.6139 
 1807   0.0000       4.804135       130.7271 
 1808   0.0000       4.805256       130.7577 
 1809   0.0000       4.806667       130.7961 
 1810   0.0000       4.810739       130.9069 
 1811   0.0000       4.812493       130.9546 
 1812   0.0000       4.816164       131.0545 
 1813   0.0000       4.817719       131.0968 
 1814   0.0000       4.821386       131.1966 
 1815   0.0000       4.823802       131.2623 
 1816   0.0000       4.827684       131.3680 
 1817   0.0000       4.828228       131.3828 
 1818   0.0000       4.829660       131.4217 
 1819   0.0000       4.834021       131.5404 
 1820   0.0000       4.838429       131.6604 
 1821   0.0000       4.840016       131.7035 
 1822   0.0000       4.841261       131.7374 
 1823   0.0000       4.844189       131.8171 
 1824   0.0000       4.847028       131.8943 
 1825   0.0000       4.849821       131.9703 
 1826   0.0000       4.851867       132.0260 
 1827   0.0000       4.854310       132.0925 
 1828   0.0000       4.856362       132.1483 
 1829   0.0000       4.858061       132.1946 
 1830   0.0000       4.864805       132.3781 
 1831   0.0000       4.869287       132.5000 
 1832   0.0000       4.873410       132.6122 
 1833   0.0000       4.875773       132.6765 
 1834   0.0000       4.880850       132.8147 
 1835   0.0000       4.884797       132.9221 
 1836   0.0000       4.887661       133.0000 
 1837   0.0000       4.893382       133.1557 
 1838   0.0000       4.895271       133.2071 
 1839   0.0000       4.895762       133.2205 
 1840   0.0000       4.900636       133.3531 
 1841   0.0000       4.905162       133.4762 
 1842   0.0000       4.907676       133.5447 
 1843   0.0000       4.910157       133.6122 
 1844   0.0000       4.913813       133.7117 
 1845   0.0000       4.916724       133.7909 
 1846   0.0000       4.923057       133.9632 
 1847   0.0000       4.924956       134.0149 
 1848   0.0000       4.927631       134.0877 
 1849   0.0000       4.937504       134.3563 
 1850   0.0000       4.938062       134.3715 
 1851   0.0000       4.942623       134.4956 
 1852   0.0000       4.950194       134.7016 
 1853   0.0000       4.951398       134.7344 
 1854   0.0000       4.957030       134.8876 
 1855   0.0000       4.961805       135.0176 
 1856   0.0000       4.963362       135.0599 
 1857   0.0000       4.964962       135.1035 
 1858   0.0000       4.968420       135.1976 
 1859   0.0000       4.970764       135.2614 
 1860   0.0000       4.976685       135.4225 
 1861   0.0000       4.983047       135.5956 
 1862   0.0000       4.984310       135.6300 
 1863   0.0000       4.992467       135.8519 
 1864   0.0000       4.995176       135.9256 
 1865   0.0000       4.997960       136.0014 
 1866   0.0000       5.003411       136.1497 
 1867   0.0000       5.005732       136.2129 
 1868   0.0000       5.007345       136.2568 
 1869   0.0000       5.014175       136.4426 
 1870   0.0000       5.017559       136.5347 
 1871   0.0000       5.020532       136.6156 
 1872   0.0000       5.022694       136.6745 
 1873   0.0000       5.026825       136.7869 
 1874   0.0000       5.027884       136.8157 
 1875   0.0000       5.034914       137.0070 
 1876   0.0000       5.039581       137.1340 
 1877   0.0000       5.044896       137.2786 
 1878   0.0000       5.047773       137.3569 
 1879   0.0000       5.051019       137.4452 
 1880   0.0000       5.057746       137.6283 
 1881   0.0000       5.062824       137.7665 
 1882   0.0000       5.068497       137.9208 
 1883   0.0000       5.070881       137.9857 
 1884   0.0000       5.078846       138.2024 
 1885   0.0000       5.084874       138.3665 
 1886   0.0000       5.091863       138.5566 
 1887   0.0000       5.100914       138.8029 
 1888   0.0000       5.109014       139.0233 
 1889   0.0000       5.113612       139.1485 
 1890   0.0000       5.119260       139.3021 
 1891   0.0000       5.123844       139.4269 
 1892   0.0000       5.135343       139.7398 
 1893   0.0000       5.138146       139.8161 
 1894   0.0000       5.141177       139.8985 
 1895   0.0000       5.149775       140.1325 
 1896   0.0000       5.152353       140.2027 
 1897   0.0000       5.158632       140.3735 
 1898   0.0000       5.162618       140.4820 
 1899   0.0000       5.166058       140.5756 
 1900   0.0000       5.170044       140.6841 
 1901   0.0000       5.175653       140.8367 
 1902   0.0000       5.178557       140.9157 
 1903   0.0000       5.187721       141.1651 
 1904   0.0000       5.190389       141.2377 
 1905   0.0000       5.192864       141.3050 
 1906   0.0000       5.195664       141.3812 
 1907   0.0000       5.209645       141.7616 
 1908   0.0000       5.215216       141.9132 
 1909   0.0000       5.219609       142.0328 
 1910   0.0000       5.227653       142.2517 
 1911   0.0000       5.231071       142.3447 
 1912   0.0000       5.234390       142.4350 
 1913   0.0000       5.235405       142.4626 
 1914   0.0000       5.248652       142.8231 
 1915   0.0000       5.255477       143.0088 
 1916   0.0000       5.261118       143.1623 
 1917   0.0000       5.268586       143.3655 
 1918   0.0000       5.273324       143.4944 
 1919   0.0000       5.279662       143.6669 
 1920   0.0000       5.281568       143.7188 
 1921   0.0000       5.287875       143.8904 
 1922   0.0000       5.297029       144.1395 
 1923   0.0000       5.304417       144.3405 
 1924   0.0000       5.307322       144.4196 
 1925   0.0000       5.309119       144.4685 
 1926   0.0000       5.313329       144.5830 
 1927   0.0000       5.317201       144.6884 
 1928   0.0000       5.320237       144.7710 
 1929   0.0000       5.326846       144.9509 
 1930   0.0000       5.329376       145.0197 
 1931   0.0000       5.331330       145.0729 
 1932   0.0000       5.337993       145.2542 
 1933   0.0000       5.341802       145.3578 
 1934   0.0000       5.346849       145.4952 
 1935   0.0000       5.359312       145.8343 
 1936   0.0000       5.367253       146.0504 
 1937   0.0000       5.368978       146.0973 
 1938   0.0000       5.382211       146.4574 
 1939   0.0000       5.387765       146.6085 
 1940   0.0000       5.397424       146.8714 
 1941   0.0000       5.402581       147.0117 
 1942   0.0000       5.411634       147.2581 
 1943   0.0000       5.424888       147.6187 
 1944   0.0000       5.428165       147.7079 
 1945   0.0000       5.437877       147.9722 
 1946   0.0000       5.453024       148.3843 
 1947   0.0000       5.465069       148.7121 
 1948   0.0000       5.470586       148.8622 
 1949   0.0000       5.477574       149.0524 
 1950   0.0000       5.483773       149.2211 
 1951   0.0000       5.496101       149.5565 
 1952   0.0000       5.500461       149.6751 
 1953   0.0000       5.509725       149.9273 
 1954   0.0000       5.534939       150.6133 
 1955   0.0000       5.538825       150.7191 
 1956   0.0000       5.555276       151.1668 
 1957   0.0000       5.573721       151.6687 
 1958   0.0000       5.602942       152.4638 
 1959   0.0000       5.620443       152.9400 
 1960   0.0000       5.623306       153.0179 
 1961   0.0000       5.628158       153.1500 
 1962   0.0000       5.636070       153.3653 
 1963   0.0000       5.639542       153.4597 
 1964   0.0000       5.641910       153.5242 
 1965   0.0000       5.654888       153.8773 
 1966   0.0000       5.666912       154.2045 
 1967   0.0000       5.676154       154.4560 
 1968   0.0000       5.687768       154.7720 
 1969   0.0000       5.707373       155.3055 
 1970   0.0000       5.725274       155.7926 
 1971   0.0000       5.730989       155.9481 
 1972   0.0000       5.732488       155.9889 
 1973   0.0000       5.744661       156.3202 
 1974   0.0000       5.753320       156.5558 
 1975   0.0000       5.757488       156.6692 
 1976   0.0000       5.761372       156.7749 
 1977   0.0000       5.770058       157.0113 
 1978   0.0000       5.776911       157.1977 
 1979   0.0000       5.796812       157.7393 
 1980   0.0000       5.803065       157.9094 
 1981   0.0000       5.820883       158.3943 
 1982   0.0000       5.822194       158.4300 
 1983   0.0000       5.838507       158.8738 
 1984   0.0000       5.849430       159.1711 
 1985   0.0000       5.874289       159.8475 
 1986   0.0000       5.884686       160.1304 
 1987   0.0000       5.897525       160.4798 
 1988   0.0000       5.902560       160.6168 
 1989   0.0000       5.911005       160.8466 
 1990   0.0000       5.926280       161.2623 
 1991   0.0000       5.933231       161.4514 
 1992   0.0000       5.936432       161.5385 
 1993   0.0000       5.953593       162.0055 
 1994   0.0000       5.954318       162.0252 
 1995   0.0000       5.972017       162.5068 
 1996   0.0000       5.975759       162.6087 
 1997   0.0000       5.985878       162.8840 
 1998   0.0000       5.991421       163.0348 
 1999   0.0000       6.000417       163.2796 
 2000   0.0000       6.004912       163.4020 
 2001   0.0000       6.012889       163.6190 
 2002   0.0000       6.013705       163.6412 
 2003   0.0000       6.016836       163.7264 
 2004   0.0000       6.019123       163.7887 
 2005   0.0000       6.021810       163.8618 
 2006   0.0000       6.026759       163.9964 
 2007   0.0000       6.029696       164.0764 
 2008   0.0000       6.031364       164.1218 
 2009   0.0000       6.038852       164.3255 
 2010   0.0000       6.041238       164.3904 
 2011   0.0000       6.042147       164.4152 
 2012   0.0000       6.047689       164.5660 
 2013   0.0000       6.048955       164.6004 
 2014   0.0000       6.050867       164.6525 
 2015   0.0000       6.051997       164.6832 
 2016   0.0000       6.056432       164.8039 
 2017   0.0000       6.058941       164.8722 
 2018   0.0000       6.065155       165.0412 
 2019   0.0000       6.074310       165.2904 
 2020   0.0000       6.075997       165.3363 
 2021   0.0000       6.078372       165.4009 
 2022   0.0000       6.082607       165.5162 
 2023   0.0000       6.085151       165.5854 
 2024   0.0000       6.090828       165.7399 
 2025   0.0000       6.091925       165.7697 
 2026   0.0000       6.096063       165.8823 
 2027   0.0000       6.103518       166.0852 
 2028   0.0000       6.106746       166.1730 
 2029   0.0000       6.112785       166.3373 
 2030   0.0000       6.123935       166.6407 
 2031   0.0000       6.128718       166.7709 
 2032   0.0000       6.135135       166.9455 
 2033   0.0000       6.140643       167.0954 
 2034   0.0000       6.145987       167.2408 
 2035   0.0000       6.152328       167.4134 
 2036   0.0000       6.157436       167.5523 
 2037   0.0000       6.158030       167.5685 
 2038   0.0000       6.168080       167.8420 
 2039   0.0000       6.176140       168.0613 
 2040   0.0000       6.179145       168.1431 
 2041   0.0000       6.182741       168.2409 
 2042   0.0000       6.187876       168.3807 
 2043   0.0000       6.203504       168.8059 
 2044   0.0000       6.210076       168.9848 
 2045   0.0000       6.215279       169.1263 
 2046   0.0000       6.216869       169.1696 
 2047   0.0000       6.220797       169.2765 
 2048   0.0000       6.237175       169.7222 
 2049   0.0000       6.242847       169.8765 
 2050   0.0000       6.243109       169.8836 
 2051   0.0000       6.258036       170.2898 
 2052   0.0000       6.258258       170.2959 
 2053   0.0000       6.263908       170.4496 
 2054   0.0000       6.264990       170.4790 
 2055   0.0000       6.270794       170.6370 
 2056   0.0000       6.289977       171.1590 
 2057   0.0000       6.294499       171.2820 
 2058   0.0000       6.306207       171.6006 
 2059   0.0000       6.311511       171.7450 
 2060   0.0000       6.318669       171.9397 
 2061   0.0000       6.323364       172.0675 
 2062   0.0000       6.334750       172.3773 
 2063   0.0000       6.340141       172.5240 
 2064   0.0000       6.346106       172.6863 
 2065   0.0000       6.353042       172.8751 
 2066   0.0000       6.360976       173.0910 
 2067   0.0000       6.370781       173.3578 
 2068   0.0000       6.378953       173.5801 
 2069   0.0000       6.388908       173.8510 
 2070   0.0000       6.395770       174.0377 
 2071   0.0000       6.400380       174.1632 
 2072   0.0000       6.402283       174.2150 
 2073   0.0000       6.404994       174.2887 
 2074   0.0000       6.417454       174.6278 
 2075   0.0000       6.420029       174.6979 
 2076   0.0000       6.429101       174.9447 
 2077   0.0000       6.429972       174.9684 
 2078   0.0000       6.444629       175.3673 
 2079   0.0000       6.447273       175.4392 
 2080   0.0000       6.447789       175.4533 
 2081   0.0000       6.453281       175.6027 
 2082   0.0000       6.460166       175.7901 
 2083   0.0000       6.471105       176.0877 
 2084   0.0000       6.484842       176.4615 
 2085   0.0000       6.496190       176.7703 
 2086   0.0000       6.505534       177.0246 
 2087   0.0000       6.510490       177.1594 
 2088   0.0000       6.517478       177.3496 
 2089   0.0000       6.523373       177.5100 
 2090   0.0000       6.524229       177.5333 
 2091   0.0000       6.529448       177.6753 
 2092   0.0000       6.535325       177.8352 
 2093   0.0000       6.538467       177.9207 
 2094   0.0000       6.542961       178.0430 
 2095   0.0000       6.551740       178.2819 
 2096   0.0000       6.554690       178.3622 
 2097   0.0000       6.555579       178.3864 
 2098   0.0000       6.559649       178.4971 
 2099   0.0000       6.567277       178.7047 
 2100   0.0000       6.569205       178.7572 
 2101   0.0000       6.570679       178.7973 
 2102   0.0000       6.574598       178.9039 
 2103   0.0000       6.578418       179.0079 
 2104   0.0000       6.580178       179.0558 
 2105   0.0000       6.585886       179.2111 
 2106   0.0000       6.587940       179.2670 
 2107   0.0000       6.590589       179.3391 
 2108   0.0000       6.592650       179.3951 
 2109   0.0000       6.594217       179.4378 
 2110   0.0000       6.595323       179.4679 
 2111   0.0000       6.599690       179.5867 
 2112   0.0000       6.601219       179.6283 
 2113   0.0000       6.602768       179.6704 
 2114   0.0000       6.606585       179.7743 
 2115   0.0000       6.608578       179.8286 
 2116   0.0000       6.610585       179.8832 
 2117   0.0000       6.614219       179.9821 
 2118   0.0000       6.618081       180.0871 
 2119   0.0000       6.618968       180.1113 
 2120   0.0000       6.619965       180.1384 
 2121   0.0000       6.626222       180.3087 
 2122   0.0000       6.626790       180.3241 
 2123   0.0000       6.628817       180.3793 
 2124   0.0000       6.629397       180.3951 
 2125   0.0000       6.635048       180.5488 
 2126   0.0000       6.637571       180.6175 
 2127   0.0000       6.639133       180.6600 
 2128   0.0000       6.642452       180.7503 
 2129   0.0000       6.644036       180.7934 
 2130   0.0000       6.647643       180.8916 
 2131   0.0000       6.648605       180.9177 
 2132   0.0000       6.650308       180.9641 
 2133   0.0000       6.655024       181.0924 
 2134   0.0000       6.656469       181.1317 
 2135   0.0000       6.658385       181.1839 
 2136   0.0000       6.658784       181.1947 
 2137   0.0000       6.661979       181.2817 
 2138   0.0000       6.662519       181.2963 
 2139   0.0000       6.664683       181.3553 
 2140   0.0000       6.666422       181.4026 
 2141   0.0000       6.668792       181.4671 
 2142   0.0000       6.671918       181.5521 
 2143   0.0000       6.673088       181.5840 
 2144   0.0000       6.674613       181.6254 
 2145   0.0000       6.676492       181.6766 
 2146   0.0000       6.677065       181.6922 
 2147   0.0000       6.680153       181.7762 
 2148   0.0000       6.682519       181.8406 
 2149   0.0000       6.682843       181.8494 
 2150   0.0000       6.684767       181.9017 
 2151   0.0000       6.686131       181.9389 
 2152   0.0000       6.689770       182.0379 
 2153   0.0000       6.692664       182.1167 
 2154   0.0000       6.694830       182.1756 
 2155   0.0000       6.697807       182.2566 
 2156   0.0000       6.698194       182.2671 
 2157   0.0000       6.700373       182.3264 
 2158   0.0000       6.702568       182.3861 
 2159   0.0000       6.704330       182.4341 
 2160   0.0000       6.705723       182.4720 
 2161   0.0000       6.711787       182.6370 
 2162   0.0000       6.713110       182.6730 
 2163   0.0000       6.713268       182.6773 
 2164   0.0000       6.715612       182.7411 
 2165   0.0000       6.718534       182.8206 
 2166   0.0000       6.720863       182.8840 
 2167   0.0000       6.723557       182.9573 
 2168   0.0000       6.724130       182.9729 
 2169   0.0000       6.728000       183.0782 
 2170   0.0000       6.729938       183.1309 
 2171   0.0000       6.732702       183.2061 
 2172   0.0000       6.733797       183.2359 
 2173   0.0000       6.735771       183.2896 
 2174   0.0000       6.737091       183.3256 
 2175   0.0000       6.738437       183.3622 
 2176   0.0000       6.741592       183.4481 
 2177   0.0000       6.742760       183.4798 
 2178   0.0000       6.745920       183.5658 
 2179   0.0000       6.747598       183.6115 
 2180   0.0000       6.752001       183.7313 
 2181   0.0000       6.754953       183.8116 
 2182   0.0000       6.755403       183.8239 
 2183   0.0000       6.759536       183.9363 
 2184   0.0000       6.762818       184.0256 
 2185   0.0000       6.765208       184.0907 
 2186   0.0000       6.768793       184.1882 
 2187   0.0000       6.769886       184.2180 
 2188   0.0000       6.772403       184.2865 
 2189   0.0000       6.778300       184.4469 
 2190   0.0000       6.779319       184.4746 
 2191   0.0000       6.780589       184.5092 
 2192   0.0000       6.785024       184.6299 
 2193   0.0000       6.788444       184.7229 
 2194   0.0000       6.789174       184.7428 
 2195   0.0000       6.792269       184.8270 
 2196   0.0000       6.794600       184.8905 
 2197   0.0000       6.799127       185.0136 
 2198   0.0000       6.799690       185.0290 
 2199   0.0000       6.804767       185.1671 
 2200   0.0000       6.806403       185.2116 
 2201   0.0000       6.807581       185.2437 
 2202   0.0000       6.808693       185.2739 
 2203   0.0000       6.812273       185.3714 
 2204   0.0000       6.814978       185.4450 
 2205   0.0000       6.817440       185.5120 
 2206   0.0000       6.819220       185.5604 
 2207   0.0000       6.821770       185.6298 
 2208   0.0000       6.825466       185.7304 
 2209   0.0000       6.827287       185.7799 
 2210   0.0000       6.828052       185.8007 
 2211   0.0000       6.834054       185.9641 
 2212   0.0000       6.834476       185.9756 
 2213   0.0000       6.838802       186.0933 
 2214   0.0000       6.844037       186.2357 
 2215   0.0000       6.844701       186.2538 
 2216   0.0000       6.849434       186.3826 
 2217   0.0000       6.852697       186.4714 
 2218   0.0000       6.854028       186.5076 
 2219   0.0000       6.856702       186.5803 
 2220   0.0000       6.860523       186.6843 
 2221   0.0000       6.861205       186.7029 
 2222   0.0000       6.864544       186.7937 
 2223   0.0000       6.867671       186.8788 
 2224   0.0000       6.873761       187.0445 
 2225   0.0000       6.878295       187.1679 
 2226   0.0000       6.880853       187.2375 
 2227   0.0000       6.883843       187.3189 
 2228   0.0000       6.885958       187.3765 
 2229   0.0000       6.890054       187.4879 
 2230   0.0000       6.892729       187.5607 
 2231   0.0000       6.894198       187.6007 
 2232   0.0000       6.900801       187.7804 
 2233   0.0000       6.902928       187.8382 
 2234   0.0000       6.907734       187.9690 
 2235   0.0000       6.908884       188.0003 
 2236   0.0000       6.911959       188.0840 
 2237   0.0000       6.914920       188.1645 
 2238   0.0000       6.917582       188.2370 
 2239   0.0000       6.919291       188.2835 
 2240   0.0000       6.925699       188.4578 
 2241   0.0000       6.926227       188.4722 
 2242   0.0000       6.937663       188.7834 
 2243   0.0000       6.938981       188.8193 
 2244   0.0000       6.942628       188.9185 
 2245   0.0000       6.947256       189.0445 
 2246   0.0000       6.954170       189.2326 
 2247   0.0000       6.958637       189.3542 
 2248   0.0000       6.963298       189.4810 
 2249   0.0000       6.968113       189.6120 
 2250   0.0000       6.971070       189.6925 
 2251   0.0000       6.973479       189.7580 
 2252   0.0000       6.977805       189.8757 
 2253   0.0000       6.980616       189.9522 
 2254   0.0000       6.982597       190.0061 
 2255   0.0000       6.986460       190.1112 
 2256   0.0000       6.990277       190.2151 
 2257   0.0000       6.995572       190.3592 
 2258   0.0000       7.007488       190.6835 
 2259   0.0000       7.011062       190.7807 
 2260   0.0000       7.012678       190.8247 
 2261   0.0000       7.023400       191.1164 
 2262   0.0000       7.024348       191.1422 
 2263   0.0000       7.035242       191.4387 
 2264   0.0000       7.042460       191.6351 
 2265   0.0000       7.049795       191.8347 
 2266   0.0000       7.053960       191.9480 
 2267   0.0000       7.060996       192.1395 
 2268   0.0000       7.062082       192.1690 
 2269   0.0000       7.076834       192.5704 
 2270   0.0000       7.082174       192.7158 
 2271   0.0000       7.087275       192.8545 
 2272   0.0000       7.094748       193.0579 
 2273   0.0000       7.098875       193.1702 
 2274   0.0000       7.107065       193.3931 
 2275   0.0000       7.111702       193.5192 
 2276   0.0000       7.116847       193.6592 
 2277   0.0000       7.126340       193.9176 
 2278   0.0000       7.145689       194.4441 
 2279   0.0000       7.159095       194.8089 
 2280   0.0000       7.163591       194.9312 
 2281   0.0000       7.177622       195.3130 
 2282   0.0000       7.188009       195.5957 
 2283   0.0000       7.196932       195.8385 
 2284   0.0000       7.203663       196.0216 
 2285   0.0000       7.209633       196.1841 
 2286   0.0000       7.220505       196.4799 
 2287   0.0000       7.221954       196.5194 
 2288   0.0000       7.230728       196.7581 
 2289   0.0000       7.237778       196.9499 
 2290   0.0000       7.243758       197.1127 
 2291   0.0000       7.252314       197.3455 
 2292   0.0000       7.253118       197.3674 
 2293   0.0000       7.259886       197.5515 
 2294   0.0000       7.266428       197.7295 
 2295   0.0000       7.282182       198.1582 
 2296   0.0000       7.286977       198.2887 
 2297   0.0000       7.300966       198.6694 
 2298   0.0000       7.306875       198.8302 
 2299   0.0000       7.309179       198.8929 
 2300   0.0000       7.314782       199.0453 
 2301   0.0000       7.317744       199.1259 
 2302   0.0000       7.330586       199.4754 
 2303   0.0000       7.334188       199.5734 
 2304   0.0000       7.336839       199.6455 
 2305   0.0000       7.340496       199.7451 
 2306   0.0000       7.348802       199.9711 
 2307   0.0000       7.356354       200.1766 
 2308   0.0000       7.360508       200.2896 
 2309   0.0000       7.365346       200.4212 
 2310   0.0000       7.366499       200.4526 
 2311   0.0000       7.371106       200.5780 
 2312   0.0000       7.374419       200.6681 
 2313   0.0000       7.382973       200.9009 
 2314   0.0000       7.386471       200.9961 
 2315   0.0000       7.391341       201.1286 
 2316   0.0000       7.393406       201.1848 
 2317   0.0000       7.397435       201.2944 
 2318   0.0000       7.403816       201.4681 
 2319   0.0000       7.409894       201.6335 
 2320   0.0000       7.410545       201.6512 
 2321   0.0000       7.417271       201.8342 
 2322   0.0000       7.421157       201.9400 
 2323   0.0000       7.425699       202.0635 
 2324   0.0000       7.428519       202.1403 
 2325   0.0000       7.439240       202.4320 
 2326   0.0000       7.444580       202.5773 
 2327   0.0000       7.446808       202.6380 
 2328   0.0000       7.456599       202.9044 
 2329   0.0000       7.466284       203.1679 
 2330   0.0000       7.469659       203.2598 
 2331   0.0000       7.475229       203.4113 
 2332   0.0000       7.481061       203.5700 
 2333   0.0000       7.489415       203.7973 
 2334   0.0000       7.510660       204.3755 
 2335   0.0000       7.525567       204.7811 
 2336   0.0000       7.530789       204.9232 
 2337   0.0000       7.533714       205.0028 
 2338   0.0000       7.540810       205.1959 
 2339   0.0000       7.547164       205.3688 
 2340   0.0000       7.554037       205.5558 
 2341   0.0000       7.559118       205.6940 
 2342   0.0000       7.567689       205.9273 
 2343   0.0000       7.578711       206.2272 
 2344   0.0000       7.591248       206.5683 
 2345   0.0000       7.622135       207.4088 
 2346   0.0000       7.623575       207.4480 
 2347   0.0000       7.646651       208.0759 
 2348   0.0000       7.663073       208.5228 
 2349   0.0000       7.689498       209.2419 
 2350   0.0000       7.732398       210.4093 
 2351   0.0000       7.742803       210.6924 
 2352   0.0000       7.958034       216.5491 
 2353   0.0000       7.981649       217.1917 
 2354   0.0000       8.003331       217.7817 
 2355   0.0000       8.071587       219.6390 
 2356   0.0000       8.076059       219.7608 
 2357   0.0000       8.088382       220.0961 
 2358   0.0000       8.105231       220.5546 
 2359   0.0000       8.119614       220.9459 
 2360   0.0000       8.129250       221.2081 
 2361   0.0000       8.155784       221.9302 
 2362   0.0000       8.158541       222.0052 
 2363   0.0000       8.182689       222.6623 
 2364   0.0000       8.188662       222.8248 
 2365   0.0000       8.222977       223.7586 
 2366   0.0000       8.237279       224.1478 
 2367   0.0000       8.247177       224.4171 
 2368   0.0000       8.263834       224.8703 
 2369   0.0000       8.273971       225.1462 
 2370   0.0000       8.288863       225.5514 
 2371   0.0000       8.300901       225.8790 
 2372   0.0000       8.307226       226.0511 
 2373   0.0000       8.316436       226.3017 
 2374   0.0000       8.317037       226.3181 
 2375   0.0000       8.349567       227.2033 
 2376   0.0000       8.363563       227.5841 
 2377   0.0000       8.440639       229.6815 
 2378   0.0000       8.459155       230.1853 
 2379   0.0000       8.498796       231.2640 
 2380   0.0000       8.542925       232.4648 
 2381   0.0000      12.754214       347.0598 
 2382   0.0000      12.934861       351.9755 
 2383   0.0000      12.942290       352.1776 
 2384   0.0000      13.197778       359.1298 
 2385   0.0000      13.268328       361.0496 
 2386   0.0000      13.347684       363.2090 
 2387   0.0000      13.480863       366.8329 
 2388   0.0000      13.549222       368.6931 
 2389   0.0000      13.613205       370.4341 
 2390   0.0000      13.651652       371.4803 
 2391   0.0000      13.678518       372.2114 
 2392   0.0000      13.719652       373.3307 
 2393   0.0000      13.737105       373.8056 
 2394   0.0000      13.759581       374.4172 
 2395   0.0000      13.788139       375.1943 
 2396   0.0000      13.812836       375.8664 
 2397   0.0000      14.019993       381.5034 
 2398   0.0000      14.026399       381.6777 
 2399   0.0000      14.076079       383.0296 
 2400   0.0000      14.305964       389.2851 
 2401   0.0000      14.529464       395.3668 
 2402   0.0000      14.591414       397.0525 
 2403   0.0000      14.685052       399.6006 
 2404   0.0000      14.732837       400.9009 
 2405   0.0000      14.793961       402.5641 
 2406   0.0000      14.927605       406.2008 
 2407   0.0000      15.280044       415.7911 
 2408   0.0000      15.405665       419.2095 
 2409   0.0000      15.625318       425.1865 
 2410   0.0000      15.752662       428.6517 
 2411   0.0000      15.974217       434.6806 
 2412   0.0000      16.132324       438.9828 
 2413   0.0000      17.067725       464.4364 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.144092
   1 H :    0.193699
   2 H :    0.160750
   3 C :   -0.086874
   4 H :    0.217844
   5 H :    0.134528
   6 C :   -0.122968
   7 H :    0.120939
   8 H :    0.160442
   9 C :   -0.394351
  10 H :    0.160888
  11 H :    0.246586
  12 O :   -0.535967
  13 H :    0.223118
  14 O :   -0.660553
  15 H :    0.274277
  16 O :   -0.627328
  17 H :    0.349351
  18 H :    0.250147
  19 O :   -0.565539
  20 H :    0.289796
  21 H :    0.265525
  22 O :   -0.558221
  23 H :    0.300952
  24 H :    0.250280
  25 O :   -0.519603
  26 H :    0.255462
  27 H :    0.265585
  28 O :   -0.605451
  29 H :    0.230748
  30 H :    0.362382
  31 O :   -0.554736
  32 H :    0.295759
  33 H :    0.269105
  34 O :   -0.655292
  35 H :    0.327714
  36 H :    0.286459
  37 O :   -0.571977
  38 H :    0.291342
  39 H :    0.304849
  40 O :   -0.524257
  41 H :    0.314980
  42 H :    0.221937
  43 O :   -0.443238
  44 H :    0.220617
  45 H :    0.226123
  46 O :   -0.556145
  47 H :    0.271152
  48 H :    0.301137
  49 O :   -0.589202
  50 H :    0.236370
  51 H :    0.346370
  52 O :   -0.685273
  53 H :    0.339996
  54 H :    0.338780
  55 O :   -0.531830
  56 H :    0.240851
  57 H :    0.283888
  58 O :   -0.504619
  59 H :    0.228489
  60 H :    0.279577
  61 O :   -0.536560
  62 H :    0.337596
  63 H :    0.204714
  64 O :   -0.676750
  65 H :    0.349909
  66 H :    0.314397
  67 O :   -0.478216
  68 H :    0.253513
  69 H :    0.275633
  70 O :   -0.533961
  71 H :    0.229988
  72 H :    0.321262
  73 O :   -0.546228
  74 H :    0.277811
  75 H :    0.291508
  76 O :   -0.518393
  77 H :    0.307617
  78 H :    0.219371
  79 O :   -0.605970
  80 H :    0.287369
  81 H :    0.334951
  82 O :   -0.535710
  83 H :    0.248184
  84 H :    0.290607
  85 O :   -0.566394
  86 H :    0.265227
  87 H :    0.284485
  88 O :   -0.553197
  89 H :    0.316923
  90 H :    0.256670
  91 O :   -0.505569
  92 H :    0.239307
  93 H :    0.251172
  94 O :   -0.554313
  95 H :    0.322534
  96 H :    0.229236
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.609541
   1 H :    0.186102
   2 H :    0.161953
   3 C :   -0.456746
   4 H :    0.205329
   5 H :    0.189401
   6 C :   -0.456708
   7 H :    0.215585
   8 H :    0.195843
   9 C :   -0.615840
  10 H :    0.210360
  11 H :    0.121811
  12 O :    0.286952
  13 H :   -0.048483
  14 O :    0.252870
  15 H :   -0.046588
  16 O :    0.167854
  17 H :   -0.092979
  18 H :   -0.114674
  19 O :    0.310334
  20 H :   -0.135949
  21 H :   -0.201303
  22 O :    0.320271
  23 H :   -0.186073
  24 H :   -0.116953
  25 O :    0.326216
  26 H :   -0.184128
  27 H :   -0.131277
  28 O :    0.259826
  29 H :   -0.163327
  30 H :   -0.096908
  31 O :    0.271772
  32 H :   -0.066219
  33 H :   -0.114364
  34 O :    0.144474
  35 H :   -0.161091
  36 H :   -0.121736
  37 O :    0.194163
  38 H :   -0.104798
  39 H :   -0.057293
  40 O :    0.220562
  41 H :   -0.005323
  42 H :   -0.173872
  43 O :    0.301900
  44 H :   -0.100952
  45 H :   -0.139076
  46 O :    0.187050
  47 H :   -0.068443
  48 H :   -0.132266
  49 O :    0.261715
  50 H :   -0.217749
  51 H :   -0.077692
  52 O :    0.181096
  53 H :   -0.188967
  54 H :   -0.051487
  55 O :    0.193257
  56 H :   -0.163498
  57 H :   -0.113003
  58 O :    0.274768
  59 H :   -0.224176
  60 H :   -0.083676
  61 O :    0.245856
  62 H :   -0.043697
  63 H :   -0.165829
  64 O :    0.159052
  65 H :   -0.049680
  66 H :   -0.136122
  67 O :    0.365115
  68 H :   -0.089494
  69 H :   -0.097416
  70 O :    0.198652
  71 H :   -0.090516
  72 H :   -0.060843
  73 O :    0.209239
  74 H :   -0.092157
  75 H :   -0.075797
  76 O :    0.311063
  77 H :   -0.046455
  78 H :   -0.204907
  79 O :    0.233723
  80 H :   -0.084304
  81 H :   -0.077432
  82 O :    0.228384
  83 H :   -0.113239
  84 H :   -0.061902
  85 O :    0.113413
  86 H :   -0.036204
  87 H :   -0.133188
  88 O :    0.209563
  89 H :   -0.017461
  90 H :   -0.146807
  91 O :    0.278775
  92 H :   -0.190293
  93 H :   -0.156066
  94 O :    0.312109
  95 H :   -0.083560
  96 H :   -0.229883
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.597405  s :     2.597405
      pz      :     0.796304  p :     2.530356
      px      :     0.900834
      py      :     0.833218
      dz2     :     0.297145  d :     1.015611
      dxz     :     0.172338
      dyz     :     0.231483
      dx2y2   :     0.146134
      dxy     :     0.168511
      f0      :     0.119752  f :     0.466168
      f+1     :     0.062334
      f-1     :     0.083824
      f+2     :     0.076143
      f-2     :     0.073395
      f+3     :     0.024593
      f-3     :     0.026128
  1 H s       :     0.665536  s :     0.665536
      pz      :     0.026570  p :     0.125257
      px      :     0.043702
      py      :     0.054985
      dz2     :     0.002655  d :     0.023104
      dxz     :     0.001878
      dyz     :     0.005004
      dx2y2   :     0.007100
      dxy     :     0.006468
  2 H s       :     0.664099  s :     0.664099
      pz      :     0.033721  p :     0.147155
      px      :     0.075042
      py      :     0.038391
      dz2     :     0.003343  d :     0.026793
      dxz     :     0.006761
      dyz     :     0.001142
      dx2y2   :     0.007355
      dxy     :     0.008192
  3 C s       :     2.580609  s :     2.580609
      pz      :     0.896599  p :     2.615314
      px      :     0.852086
      py      :     0.866630
      dz2     :     0.237846  d :     0.903443
      dxz     :     0.174665
      dyz     :     0.204235
      dx2y2   :     0.180141
      dxy     :     0.106556
      f0      :     0.085187  f :     0.357380
      f+1     :     0.067169
      f-1     :     0.050553
      f+2     :     0.064756
      f-2     :     0.047800
      f+3     :     0.019751
      f-3     :     0.022164
  4 H s       :     0.630987  s :     0.630987
      pz      :     0.033922  p :     0.138245
      px      :     0.038353
      py      :     0.065970
      dz2     :     0.002773  d :     0.025440
      dxz     :     0.001247
      dyz     :     0.007273
      dx2y2   :     0.007762
      dxy     :     0.006385
  5 H s       :     0.642813  s :     0.642813
      pz      :     0.036026  p :     0.142356
      px      :     0.069938
      py      :     0.036392
      dz2     :     0.003031  d :     0.025429
      dxz     :     0.007338
      dyz     :     0.000660
      dx2y2   :     0.006820
      dxy     :     0.007581
  6 C s       :     2.582643  s :     2.582643
      pz      :     0.879675  p :     2.606198
      px      :     0.895143
      py      :     0.831379
      dz2     :     0.189633  d :     0.895264
      dxz     :     0.241808
      dyz     :     0.146836
      dx2y2   :     0.191970
      dxy     :     0.125017
      f0      :     0.067268  f :     0.372604
      f+1     :     0.072059
      f-1     :     0.034662
      f+2     :     0.053059
      f-2     :     0.067434
      f+3     :     0.032156
      f-3     :     0.045966
  7 H s       :     0.637306  s :     0.637306
      pz      :     0.028154  p :     0.124562
      px      :     0.033538
      py      :     0.062870
      dz2     :     0.002432  d :     0.022548
      dxz     :     0.000344
      dyz     :     0.006044
      dx2y2   :     0.006896
      dxy     :     0.006832
  8 H s       :     0.639481  s :     0.639481
      pz      :     0.049634  p :     0.138548
      px      :     0.048649
      py      :     0.040265
      dz2     :     0.006223  d :     0.026128
      dxz     :     0.005867
      dyz     :     0.004347
      dx2y2   :     0.005441
      dxy     :     0.004250
  9 C s       :     2.587824  s :     2.587824
      pz      :     0.816193  p :     2.521604
      px      :     0.918720
      py      :     0.786691
      dz2     :     0.154325  d :     1.024266
      dxz     :     0.250483
      dyz     :     0.204996
      dx2y2   :     0.230834
      dxy     :     0.183629
      f0      :     0.057229  f :     0.482146
      f+1     :     0.068477
      f-1     :     0.065494
      f+2     :     0.075148
      f-2     :     0.083263
      f+3     :     0.063826
      f-3     :     0.068709
 10 H s       :     0.645264  s :     0.645264
      pz      :     0.047393  p :     0.121792
      px      :     0.047858
      py      :     0.026541
      dz2     :     0.004915  d :     0.022584
      dxz     :     0.007480
      dyz     :     0.003856
      dx2y2   :     0.004119
      dxy     :     0.002213
 11 H s       :     0.679771  s :     0.679771
      pz      :     0.051760  p :     0.168030
      px      :     0.046932
      py      :     0.069338
      dz2     :     0.004458  d :     0.030388
      dxz     :     0.004003
      dyz     :     0.008562
      dx2y2   :     0.006615
      dxy     :     0.006751
 12 O s       :     3.140387  s :     3.140387
      pz      :     1.246019  p :     4.227206
      px      :     1.543692
      py      :     1.437495
      dz2     :     0.089350  d :     0.284059
      dxz     :     0.044469
      dyz     :     0.058583
      dx2y2   :     0.050180
      dxy     :     0.041476
      f0      :     0.007220  f :     0.061397
      f+1     :     0.004571
      f-1     :     0.017506
      f+2     :     0.008090
      f-2     :     0.012323
      f+3     :     0.004979
      f-3     :     0.006708
 13 H s       :     0.591046  s :     0.591046
      pz      :     0.159027  p :     0.361621
      px      :     0.111585
      py      :     0.091008
      dz2     :     0.030726  d :     0.095816
      dxz     :     0.030813
      dyz     :     0.027770
      dx2y2   :     0.003636
      dxy     :     0.002870
 14 O s       :     3.135484  s :     3.135484
      pz      :     1.402168  p :     4.207697
      px      :     1.466355
      py      :     1.339174
      dz2     :     0.089356  d :     0.333349
      dxz     :     0.065328
      dyz     :     0.076958
      dx2y2   :     0.034182
      dxy     :     0.067525
      f0      :     0.017190  f :     0.070599
      f+1     :     0.008320
      f-1     :     0.012715
      f+2     :     0.009113
      f-2     :     0.014280
      f+3     :     0.004940
      f-3     :     0.004042
 15 H s       :     0.553025  s :     0.553025
      pz      :     0.083482  p :     0.400588
      px      :     0.164918
      py      :     0.152188
      dz2     :     0.008800  d :     0.092975
      dxz     :     0.011192
      dyz     :     0.017614
      dx2y2   :     0.030492
      dxy     :     0.024877
 16 O s       :     3.220468  s :     3.220468
      pz      :     1.469890  p :     4.492620
      px      :     1.483323
      py      :     1.539407
      dz2     :     0.031410  d :     0.101206
      dxz     :     0.008589
      dyz     :     0.022173
      dx2y2   :     0.018430
      dxy     :     0.020604
      f0      :     0.001865  f :     0.017852
      f+1     :     0.002920
      f-1     :     0.005100
      f+2     :     0.001786
      f-2     :     0.001087
      f+3     :     0.000987
      f-3     :     0.004107
 17 H s       :     0.571537  s :     0.571537
      pz      :     0.092093  p :     0.434481
      px      :     0.220798
      py      :     0.121590
      dz2     :     0.010035  d :     0.086960
      dxz     :     0.018728
      dyz     :     0.006909
      dx2y2   :     0.027345
      dxy     :     0.023943
 18 H s       :     0.626140  s :     0.626140
      pz      :     0.182063  p :     0.394162
      px      :     0.093778
      py      :     0.118321
      dz2     :     0.032468  d :     0.094372
      dxz     :     0.021867
      dyz     :     0.025039
      dx2y2   :     0.006864
      dxy     :     0.008134
 19 O s       :     3.156396  s :     3.156396
      pz      :     1.499185  p :     4.411049
      px      :     1.439117
      py      :     1.472747
      dz2     :     0.027344  d :     0.103967
      dxz     :     0.014444
      dyz     :     0.022615
      dx2y2   :     0.010238
      dxy     :     0.029326
      f0      :     0.002630  f :     0.018255
      f+1     :     0.002174
      f-1     :     0.004181
      f+2     :     0.002160
      f-2     :     0.002797
      f+3     :     0.000840
      f-3     :     0.003473
 20 H s       :     0.606833  s :     0.606833
      pz      :     0.190826  p :     0.428672
      px      :     0.103260
      py      :     0.134586
      dz2     :     0.030620  d :     0.100444
      dxz     :     0.019382
      dyz     :     0.024796
      dx2y2   :     0.014031
      dxy     :     0.011616
 21 H s       :     0.621223  s :     0.621223
      pz      :     0.125809  p :     0.471956
      px      :     0.204039
      py      :     0.142108
      dz2     :     0.010144  d :     0.108125
      dxz     :     0.025992
      dyz     :     0.012168
      dx2y2   :     0.034852
      dxy     :     0.024969
 22 O s       :     3.154506  s :     3.154506
      pz      :     1.356283  p :     4.357136
      px      :     1.461905
      py      :     1.538948
      dz2     :     0.058630  d :     0.144887
      dxz     :     0.011633
      dyz     :     0.025639
      dx2y2   :     0.010255
      dxy     :     0.038731
      f0      :     0.007940  f :     0.023199
      f+1     :     0.002703
      f-1     :     0.004599
      f+2     :     0.001114
      f-2     :     0.001294
      f+3     :     0.001597
      f-3     :     0.003952
 23 H s       :     0.598918  s :     0.598918
      pz      :     0.102046  p :     0.482500
      px      :     0.213610
      py      :     0.166844
      dz2     :     0.012341  d :     0.104655
      dxz     :     0.020170
      dyz     :     0.009973
      dx2y2   :     0.034514
      dxy     :     0.027659
 24 H s       :     0.612581  s :     0.612581
      pz      :     0.208611  p :     0.404726
      px      :     0.093192
      py      :     0.102923
      dz2     :     0.034492  d :     0.099646
      dxz     :     0.030591
      dyz     :     0.033669
      dx2y2   :     0.000388
      dxy     :     0.000506
 25 O s       :     3.153197  s :     3.153197
      pz      :     1.427187  p :     4.360760
      px      :     1.372683
      py      :     1.560890
      dz2     :     0.045044  d :     0.136219
      dxz     :     0.016033
      dyz     :     0.029207
      dx2y2   :     0.023716
      dxy     :     0.022219
      f0      :     0.002331  f :     0.023608
      f+1     :     0.004539
      f-1     :     0.007392
      f+2     :     0.001614
      f-2     :     0.002208
      f+3     :     0.002696
      f-3     :     0.002828
 26 H s       :     0.609866  s :     0.609866
      pz      :     0.222635  p :     0.465794
      px      :     0.095339
      py      :     0.147820
      dz2     :     0.036333  d :     0.108468
      dxz     :     0.022323
      dyz     :     0.029361
      dx2y2   :     0.011560
      dxy     :     0.008890
 27 H s       :     0.605051  s :     0.605051
      pz      :     0.092807  p :     0.426337
      px      :     0.206930
      py      :     0.126600
      dz2     :     0.009770  d :     0.099889
      dxz     :     0.028189
      dyz     :     0.002691
      dx2y2   :     0.026023
      dxy     :     0.033216
 28 O s       :     3.187528  s :     3.187528
      pz      :     1.599068  p :     4.422631
      px      :     1.304131
      py      :     1.519432
      dz2     :     0.028268  d :     0.109177
      dxz     :     0.010196
      dyz     :     0.011905
      dx2y2   :     0.014464
      dxy     :     0.044344
      f0      :     0.003220  f :     0.020837
      f+1     :     0.001171
      f-1     :     0.002312
      f+2     :     0.000945
      f-2     :     0.002846
      f+3     :     0.004112
      f-3     :     0.006231
 29 H s       :     0.630057  s :     0.630057
      pz      :     0.126799  p :     0.427355
      px      :     0.129429
      py      :     0.171126
      dz2     :     0.011679  d :     0.105916
      dxz     :     0.018992
      dyz     :     0.018857
      dx2y2   :     0.031746
      dxy     :     0.024642
 30 H s       :     0.587281  s :     0.587281
      pz      :     0.111989  p :     0.422062
      px      :     0.177177
      py      :     0.132896
      dz2     :     0.009744  d :     0.087565
      dxz     :     0.023617
      dyz     :     0.006885
      dx2y2   :     0.020590
      dxy     :     0.026729
 31 O s       :     3.184306  s :     3.184306
      pz      :     1.337968  p :     4.447914
      px      :     1.598340
      py      :     1.511606
      dz2     :     0.027567  d :     0.079377
      dxz     :     0.018611
      dyz     :     0.016634
      dx2y2   :     0.003566
      dxy     :     0.012999
      f0      :     0.005615  f :     0.016631
      f+1     :     0.003154
      f-1     :     0.000684
      f+2     :     0.000542
      f-2     :     0.004079
      f+3     :     0.002125
      f-3     :     0.000432
 32 H s       :     0.613960  s :     0.613960
      pz      :     0.084853  p :     0.358327
      px      :     0.125164
      py      :     0.148309
      dz2     :     0.016553  d :     0.093932
      dxz     :     0.011814
      dyz     :     0.017187
      dx2y2   :     0.025744
      dxy     :     0.022634
 33 H s       :     0.632166  s :     0.632166
      pz      :     0.166966  p :     0.381062
      px      :     0.116125
      py      :     0.097971
      dz2     :     0.033225  d :     0.101136
      dxz     :     0.033837
      dyz     :     0.030391
      dx2y2   :     0.001983
      dxy     :     0.001700
 34 O s       :     3.208771  s :     3.208771
      pz      :     1.549880  p :     4.537827
      px      :     1.591124
      py      :     1.396823
      dz2     :     0.018358  d :     0.090870
      dxz     :     0.004011
      dyz     :     0.032019
      dx2y2   :     0.010513
      dxy     :     0.025970
      f0      :     0.001057  f :     0.018058
      f+1     :     0.002050
      f-1     :     0.005048
      f+2     :     0.001441
      f-2     :     0.003611
      f+3     :     0.002533
      f-3     :     0.002319
 35 H s       :     0.599274  s :     0.599274
      pz      :     0.222143  p :     0.464269
      px      :     0.106303
      py      :     0.135823
      dz2     :     0.031219  d :     0.097548
      dxz     :     0.019390
      dyz     :     0.023094
      dx2y2   :     0.010180
      dxy     :     0.013665
 36 H s       :     0.603991  s :     0.603991
      pz      :     0.104631  p :     0.418777
      px      :     0.154908
      py      :     0.159238
      dz2     :     0.008354  d :     0.098968
      dxz     :     0.013555
      dyz     :     0.021232
      dx2y2   :     0.031234
      dxy     :     0.024592
 37 O s       :     3.212180  s :     3.212180
      pz      :     1.584665  p :     4.481552
      px      :     1.529832
      py      :     1.367054
      dz2     :     0.007432  d :     0.093122
      dxz     :     0.013190
      dyz     :     0.019220
      dx2y2   :     0.008177
      dxy     :     0.045102
      f0      :     0.002444  f :     0.018984
      f+1     :     0.000693
      f-1     :     0.001886
      f+2     :     0.000440
      f-2     :     0.005550
      f+3     :     0.004877
      f-3     :     0.003093
 38 H s       :     0.609630  s :     0.609630
      pz      :     0.106124  p :     0.399157
      px      :     0.149206
      py      :     0.143828
      dz2     :     0.011948  d :     0.096011
      dxz     :     0.015819
      dyz     :     0.016732
      dx2y2   :     0.026496
      dxy     :     0.025017
 39 H s       :     0.615275  s :     0.615275
      pz      :     0.115894  p :     0.349766
      px      :     0.119912
      py      :     0.113960
      dz2     :     0.018856  d :     0.092252
      dxz     :     0.014641
      dyz     :     0.018250
      dx2y2   :     0.018603
      dxy     :     0.021902
 40 O s       :     3.219276  s :     3.219276
      pz      :     1.553884  p :     4.458557
      px      :     1.463572
      py      :     1.441102
      dz2     :     0.011108  d :     0.081859
      dxz     :     0.024482
      dyz     :     0.012842
      dx2y2   :     0.028247
      dxy     :     0.005180
      f0      :     0.001824  f :     0.019745
      f+1     :     0.001510
      f-1     :     0.002079
      f+2     :     0.005254
      f-2     :     0.000845
      f+3     :     0.003775
      f-3     :     0.004458
 41 H s       :     0.593774  s :     0.593774
      pz      :     0.107381  p :     0.326130
      px      :     0.144089
      py      :     0.074661
      dz2     :     0.017137  d :     0.085419
      dxz     :     0.024002
      dyz     :     0.007190
      dx2y2   :     0.020297
      dxy     :     0.016793
 42 H s       :     0.633271  s :     0.633271
      pz      :     0.122620  p :     0.431385
      px      :     0.113538
      py      :     0.195227
      dz2     :     0.013529  d :     0.109216
      dxz     :     0.003775
      dyz     :     0.033016
      dx2y2   :     0.025587
      dxy     :     0.033309
 43 O s       :     3.176337  s :     3.176337
      pz      :     1.394841  p :     4.400459
      px      :     1.506392
      py      :     1.499226
      dz2     :     0.033539  d :     0.101336
      dxz     :     0.015282
      dyz     :     0.015691
      dx2y2   :     0.005988
      dxy     :     0.030836
      f0      :     0.006698  f :     0.019969
      f+1     :     0.003540
      f-1     :     0.002564
      f+2     :     0.000714
      f-2     :     0.001380
      f+3     :     0.003155
      f-3     :     0.001918
 44 H s       :     0.627822  s :     0.627822
      pz      :     0.174102  p :     0.372993
      px      :     0.101473
      py      :     0.097418
      dz2     :     0.035868  d :     0.100137
      dxz     :     0.029621
      dyz     :     0.029792
      dx2y2   :     0.002267
      dxy     :     0.002588
 45 H s       :     0.630139  s :     0.630139
      pz      :     0.090000  p :     0.404838
      px      :     0.156932
      py      :     0.157906
      dz2     :     0.009752  d :     0.104100
      dxz     :     0.014412
      dyz     :     0.015645
      dx2y2   :     0.038445
      dxy     :     0.025845
 46 O s       :     3.214177  s :     3.214177
      pz      :     1.312904  p :     4.510423
      px      :     1.633859
      py      :     1.563660
      dz2     :     0.019947  d :     0.071977
      dxz     :     0.008005
      dyz     :     0.028426
      dx2y2   :     0.005130
      dxy     :     0.010470
      f0      :     0.003167  f :     0.016373
      f+1     :     0.000548
      f-1     :     0.005687
      f+2     :     0.001724
      f-2     :     0.003470
      f+3     :     0.001314
      f-3     :     0.000462
 47 H s       :     0.621112  s :     0.621112
      pz      :     0.142036  p :     0.354882
      px      :     0.101210
      py      :     0.111636
      dz2     :     0.027675  d :     0.092449
      dxz     :     0.026820
      dyz     :     0.029698
      dx2y2   :     0.003808
      dxy     :     0.004449
 48 H s       :     0.619175  s :     0.619175
      pz      :     0.104789  p :     0.414934
      px      :     0.134680
      py      :     0.175465
      dz2     :     0.020943  d :     0.098157
      dxz     :     0.015003
      dyz     :     0.020795
      dx2y2   :     0.022208
      dxy     :     0.019208
 49 O s       :     3.167924  s :     3.167924
      pz      :     1.631165  p :     4.492393
      px      :     1.326263
      py      :     1.534965
      dz2     :     0.007930  d :     0.062780
      dxz     :     0.011105
      dyz     :     0.002294
      dx2y2   :     0.020242
      dxy     :     0.021209
      f0      :     0.001658  f :     0.015188
      f+1     :     0.000535
      f-1     :     0.000576
      f+2     :     0.002651
      f-2     :     0.003172
      f+3     :     0.004931
      f-3     :     0.001666
 50 H s       :     0.642391  s :     0.642391
      pz      :     0.143618  p :     0.460489
      px      :     0.196178
      py      :     0.120693
      dz2     :     0.015132  d :     0.114869
      dxz     :     0.037178
      dyz     :     0.003736
      dx2y2   :     0.022607
      dxy     :     0.036216
 51 H s       :     0.614707  s :     0.614707
      pz      :     0.117301  p :     0.366263
      px      :     0.096179
      py      :     0.152782
      dz2     :     0.012220  d :     0.096722
      dxz     :     0.014477
      dyz     :     0.019771
      dx2y2   :     0.029212
      dxy     :     0.021042
 52 O s       :     3.229197  s :     3.229197
      pz      :     1.443350  p :     4.479048
      px      :     1.479187
      py      :     1.556511
      dz2     :     0.022426  d :     0.092205
      dxz     :     0.017381
      dyz     :     0.021237
      dx2y2   :     0.005701
      dxy     :     0.025460
      f0      :     0.002654  f :     0.018454
      f+1     :     0.001611
      f-1     :     0.004863
      f+2     :     0.000849
      f-2     :     0.004121
      f+3     :     0.000891
      f-3     :     0.003465
 53 H s       :     0.597804  s :     0.597804
      pz      :     0.243704  p :     0.492479
      px      :     0.103271
      py      :     0.145505
      dz2     :     0.031243  d :     0.098684
      dxz     :     0.022865
      dyz     :     0.028672
      dx2y2   :     0.007862
      dxy     :     0.008043
 54 H s       :     0.608357  s :     0.608357
      pz      :     0.086801  p :     0.352005
      px      :     0.135403
      py      :     0.129801
      dz2     :     0.013625  d :     0.091124
      dxz     :     0.015836
      dyz     :     0.011761
      dx2y2   :     0.025937
      dxy     :     0.023965
 55 O s       :     3.197924  s :     3.197924
      pz      :     1.580663  p :     4.503402
      px      :     1.442915
      py      :     1.479825
      dz2     :     0.010638  d :     0.086995
      dxz     :     0.008374
      dyz     :     0.023705
      dx2y2   :     0.023734
      dxy     :     0.020543
      f0      :     0.000508  f :     0.018422
      f+1     :     0.002572
      f-1     :     0.002487
      f+2     :     0.004551
      f-2     :     0.000865
      f+3     :     0.003634
      f-3     :     0.003806
 56 H s       :     0.618294  s :     0.618294
      pz      :     0.111824  p :     0.439791
      px      :     0.207455
      py      :     0.120512
      dz2     :     0.008623  d :     0.105413
      dxz     :     0.031482
      dyz     :     0.003980
      dx2y2   :     0.032252
      dxy     :     0.029076
 57 H s       :     0.624636  s :     0.624636
      pz      :     0.146899  p :     0.389481
      px      :     0.089099
      py      :     0.153483
      dz2     :     0.025404  d :     0.098886
      dxz     :     0.011192
      dyz     :     0.025740
      dx2y2   :     0.018280
      dxy     :     0.018269
 58 O s       :     3.175340  s :     3.175340
      pz      :     1.323649  p :     4.437186
      px      :     1.613548
      py      :     1.499989
      dz2     :     0.028626  d :     0.093207
      dxz     :     0.010187
      dyz     :     0.033321
      dx2y2   :     0.011536
      dxy     :     0.009537
      f0      :     0.003552  f :     0.019500
      f+1     :     0.001639
      f-1     :     0.005968
      f+2     :     0.003873
      f-2     :     0.002051
      f+3     :     0.001042
      f-3     :     0.001375
 59 H s       :     0.631808  s :     0.631808
      pz      :     0.191625  p :     0.475834
      px      :     0.142557
      py      :     0.141651
      dz2     :     0.030890  d :     0.116534
      dxz     :     0.036570
      dyz     :     0.035160
      dx2y2   :     0.006904
      dxy     :     0.007010
 60 H s       :     0.599464  s :     0.599464
      pz      :     0.111795  p :     0.387191
      px      :     0.111359
      py      :     0.164037
      dz2     :     0.021503  d :     0.097020
      dxz     :     0.011811
      dyz     :     0.021381
      dx2y2   :     0.020166
      dxy     :     0.022159
 61 O s       :     3.191803  s :     3.191803
      pz      :     1.630237  p :     4.464352
      px      :     1.389470
      py      :     1.444645
      dz2     :     0.010187  d :     0.079970
      dxz     :     0.009203
      dyz     :     0.012050
      dx2y2   :     0.034958
      dxy     :     0.013573
      f0      :     0.001383  f :     0.018019
      f+1     :     0.002719
      f-1     :     0.001102
      f+2     :     0.001681
      f-2     :     0.001140
      f+3     :     0.006791
      f-3     :     0.003203
 62 H s       :     0.607425  s :     0.607425
      pz      :     0.108012  p :     0.345857
      px      :     0.074655
      py      :     0.163190
      dz2     :     0.012154  d :     0.090415
      dxz     :     0.004241
      dyz     :     0.027568
      dx2y2   :     0.025897
      dxy     :     0.020556
 63 H s       :     0.631116  s :     0.631116
      pz      :     0.121454  p :     0.427827
      px      :     0.206802
      py      :     0.099572
      dz2     :     0.008938  d :     0.106886
      dxz     :     0.038386
      dyz     :     0.000303
      dx2y2   :     0.026488
      dxy     :     0.032772
 64 O s       :     3.222198  s :     3.222198
      pz      :     1.495130  p :     4.535783
      px      :     1.656811
      py      :     1.383841
      dz2     :     0.018923  d :     0.066482
      dxz     :     0.007212
      dyz     :     0.016623
      dx2y2   :     0.015077
      dxy     :     0.008646
      f0      :     0.001518  f :     0.016486
      f+1     :     0.002920
      f-1     :     0.004866
      f+2     :     0.000480
      f-2     :     0.002394
      f+3     :     0.002586
      f-3     :     0.001721
 65 H s       :     0.609732  s :     0.609732
      pz      :     0.082949  p :     0.349838
      px      :     0.110150
      py      :     0.156739
      dz2     :     0.008771  d :     0.090110
      dxz     :     0.002047
      dyz     :     0.024521
      dx2y2   :     0.025319
      dxy     :     0.029453
 66 H s       :     0.606422  s :     0.606422
      pz      :     0.199031  p :     0.431111
      px      :     0.125493
      py      :     0.106587
      dz2     :     0.033769  d :     0.098588
      dxz     :     0.027298
      dyz     :     0.021154
      dx2y2   :     0.008567
      dxy     :     0.007801
 67 O s       :     3.165975  s :     3.165975
      pz      :     1.307807  p :     4.340340
      px      :     1.582157
      py      :     1.450376
      dz2     :     0.022204  d :     0.106416
      dxz     :     0.018498
      dyz     :     0.027328
      dx2y2   :     0.012772
      dxy     :     0.025613
      f0      :     0.005210  f :     0.022154
      f+1     :     0.002431
      f-1     :     0.003735
      f+2     :     0.003737
      f-2     :     0.002797
      f+3     :     0.000653
      f-3     :     0.003592
 68 H s       :     0.619548  s :     0.619548
      pz      :     0.149145  p :     0.369327
      px      :     0.116455
      py      :     0.103726
      dz2     :     0.029603  d :     0.100620
      dxz     :     0.031481
      dyz     :     0.031068
      dx2y2   :     0.004254
      dxy     :     0.004213
 69 H s       :     0.615787  s :     0.615787
      pz      :     0.096887  p :     0.377859
      px      :     0.113062
      py      :     0.167909
      dz2     :     0.020866  d :     0.103770
      dxz     :     0.010614
      dyz     :     0.023252
      dx2y2   :     0.022046
      dxy     :     0.026992
 70 O s       :     3.222539  s :     3.222539
      pz      :     1.431545  p :     4.496266
      px      :     1.460012
      py      :     1.604708
      dz2     :     0.025329  d :     0.066478
      dxz     :     0.005933
      dyz     :     0.011883
      dx2y2   :     0.008847
      dxy     :     0.014487
      f0      :     0.003822  f :     0.016065
      f+1     :     0.002429
      f-1     :     0.003549
      f+2     :     0.001658
      f-2     :     0.000353
      f+3     :     0.001053
      f-3     :     0.003201
 71 H s       :     0.636165  s :     0.636165
      pz      :     0.164103  p :     0.360557
      px      :     0.083960
      py      :     0.112494
      dz2     :     0.034077  d :     0.093793
      dxz     :     0.022838
      dyz     :     0.028087
      dx2y2   :     0.004458
      dxy     :     0.004334
 72 H s       :     0.613173  s :     0.613173
      pz      :     0.079905  p :     0.355714
      px      :     0.165698
      py      :     0.110111
      dz2     :     0.011217  d :     0.091956
      dxz     :     0.020308
      dyz     :     0.004961
      dx2y2   :     0.028681
      dxy     :     0.026788
 73 O s       :     3.216249  s :     3.216249
      pz      :     1.584114  p :     4.492835
      px      :     1.295796
      py      :     1.612925
      dz2     :     0.009941  d :     0.064773
      dxz     :     0.018267
      dyz     :     0.004849
      dx2y2   :     0.011754
      dxy     :     0.019962
      f0      :     0.002687  f :     0.016904
      f+1     :     0.000382
      f-1     :     0.000603
      f+2     :     0.002348
      f-2     :     0.006004
      f+3     :     0.000822
      f-3     :     0.004057
 74 H s       :     0.619376  s :     0.619376
      pz      :     0.120797  p :     0.373519
      px      :     0.117807
      py      :     0.134916
      dz2     :     0.013947  d :     0.099261
      dxz     :     0.023449
      dyz     :     0.012327
      dx2y2   :     0.025348
      dxy     :     0.024190
 75 H s       :     0.617369  s :     0.617369
      pz      :     0.127053  p :     0.362762
      px      :     0.118737
      py      :     0.116972
      dz2     :     0.018619  d :     0.095667
      dxz     :     0.024386
      dyz     :     0.010576
      dx2y2   :     0.018276
      dxy     :     0.023809
 76 O s       :     3.175473  s :     3.175473
      pz      :     1.467810  p :     4.392844
      px      :     1.448530
      py      :     1.476504
      dz2     :     0.014709  d :     0.098437
      dxz     :     0.017935
      dyz     :     0.026269
      dx2y2   :     0.006625
      dxy     :     0.032899
      f0      :     0.003599  f :     0.022183
      f+1     :     0.002037
      f-1     :     0.004863
      f+2     :     0.001508
      f-2     :     0.005273
      f+3     :     0.001064
      f-3     :     0.003839
 77 H s       :     0.606313  s :     0.606313
      pz      :     0.156511  p :     0.347819
      px      :     0.085440
      py      :     0.105867
      dz2     :     0.030978  d :     0.092324
      dxz     :     0.019662
      dyz     :     0.024152
      dx2y2   :     0.009361
      dxy     :     0.008171
 78 H s       :     0.629387  s :     0.629387
      pz      :     0.127562  p :     0.466112
      px      :     0.192921
      py      :     0.145630
      dz2     :     0.010314  d :     0.109408
      dxz     :     0.024839
      dyz     :     0.014370
      dx2y2   :     0.036150
      dxy     :     0.023734
 79 O s       :     3.203585  s :     3.203585
      pz      :     1.620687  p :     4.465574
      px      :     1.405540
      py      :     1.439347
      dz2     :     0.010554  d :     0.079174
      dxz     :     0.017871
      dyz     :     0.002528
      dx2y2   :     0.028976
      dxy     :     0.019244
      f0      :     0.001123  f :     0.017944
      f+1     :     0.001694
      f-1     :     0.001556
      f+2     :     0.004816
      f-2     :     0.001509
      f+3     :     0.004287
      f-3     :     0.002958
 80 H s       :     0.625782  s :     0.625782
      pz      :     0.132193  p :     0.363005
      px      :     0.147938
      py      :     0.082874
      dz2     :     0.019911  d :     0.095517
      dxz     :     0.027488
      dyz     :     0.007343
      dx2y2   :     0.020359
      dxy     :     0.020416
 81 H s       :     0.611056  s :     0.611056
      pz      :     0.108445  p :     0.368936
      px      :     0.089919
      py      :     0.170571
      dz2     :     0.008846  d :     0.097440
      dxz     :     0.005158
      dyz     :     0.028709
      dx2y2   :     0.030302
      dxy     :     0.024425
 82 O s       :     3.207964  s :     3.207964
      pz      :     1.601939  p :     4.457772
      px      :     1.426164
      py      :     1.429669
      dz2     :     0.010976  d :     0.087748
      dxz     :     0.020123
      dyz     :     0.013141
      dx2y2   :     0.017591
      dxy     :     0.025916
      f0      :     0.002151  f :     0.018133
      f+1     :     0.001717
      f-1     :     0.000827
      f+2     :     0.004333
      f-2     :     0.003872
      f+3     :     0.002568
      f-3     :     0.002665
 83 H s       :     0.634120  s :     0.634120
      pz      :     0.141591  p :     0.378644
      px      :     0.145097
      py      :     0.091956
      dz2     :     0.021576  d :     0.100474
      dxz     :     0.026020
      dyz     :     0.011627
      dx2y2   :     0.022706
      dxy     :     0.018547
 84 H s       :     0.599369  s :     0.599369
      pz      :     0.121242  p :     0.375799
      px      :     0.095188
      py      :     0.159370
      dz2     :     0.011772  d :     0.086733
      dxz     :     0.008603
      dyz     :     0.022477
      dx2y2   :     0.024941
      dxy     :     0.018940
 85 O s       :     3.245057  s :     3.245057
      pz      :     1.462106  p :     4.557622
      px      :     1.394832
      py      :     1.700683
      dz2     :     0.025245  d :     0.067129
      dxz     :     0.012573
      dyz     :     0.004127
      dx2y2   :     0.018644
      dxy     :     0.006541
      f0      :     0.004935  f :     0.016778
      f+1     :     0.005757
      f-1     :     0.000881
      f+2     :     0.000419
      f-2     :     0.000213
      f+3     :     0.003234
      f-3     :     0.001340
 86 H s       :     0.617960  s :     0.617960
      pz      :     0.161678  p :     0.333523
      px      :     0.072290
      py      :     0.099555
      dz2     :     0.031857  d :     0.084721
      dxz     :     0.020324
      dyz     :     0.025404
      dx2y2   :     0.003645
      dxy     :     0.003491
 87 H s       :     0.622543  s :     0.622543
      pz      :     0.089418  p :     0.413536
      px      :     0.204018
      py      :     0.120099
      dz2     :     0.008033  d :     0.097108
      dxz     :     0.027692
      dyz     :     0.001025
      dx2y2   :     0.026392
      dxy     :     0.033966
 88 O s       :     3.206406  s :     3.206406
      pz      :     1.314450  p :     4.493417
      px      :     1.527616
      py      :     1.651351
      dz2     :     0.019882  d :     0.074341
      dxz     :     0.028281
      dyz     :     0.012506
      dx2y2   :     0.009350
      dxy     :     0.004322
      f0      :     0.001607  f :     0.016273
      f+1     :     0.003914
      f-1     :     0.003537
      f+2     :     0.003257
      f-2     :     0.002472
      f+3     :     0.000887
      f-3     :     0.000599
 89 H s       :     0.601343  s :     0.601343
      pz      :     0.097766  p :     0.330310
      px      :     0.137664
      py      :     0.094880
      dz2     :     0.019468  d :     0.085809
      dxz     :     0.023074
      dyz     :     0.014134
      dx2y2   :     0.014602
      dxy     :     0.014531
 90 H s       :     0.636438  s :     0.636438
      pz      :     0.146973  p :     0.402571
      px      :     0.118617
      py      :     0.136981
      dz2     :     0.030407  d :     0.107797
      dxz     :     0.029880
      dyz     :     0.029753
      dx2y2   :     0.009833
      dxy     :     0.007924
 91 O s       :     3.170516  s :     3.170516
      pz      :     1.591119  p :     4.459984
      px      :     1.550741
      py      :     1.318124
      dz2     :     0.009764  d :     0.073670
      dxz     :     0.009876
      dyz     :     0.009279
      dx2y2   :     0.016193
      dxy     :     0.028559
      f0      :     0.000945  f :     0.017055
      f+1     :     0.001199
      f-1     :     0.002428
      f+2     :     0.000912
      f-2     :     0.003614
      f+3     :     0.005002
      f-3     :     0.002956
 92 H s       :     0.647236  s :     0.647236
      pz      :     0.151783  p :     0.427290
      px      :     0.167288
      py      :     0.108219
      dz2     :     0.025964  d :     0.115767
      dxz     :     0.023322
      dyz     :     0.016440
      dx2y2   :     0.028852
      dxy     :     0.021190
 93 H s       :     0.610741  s :     0.610741
      pz      :     0.110299  p :     0.444930
      px      :     0.139700
      py      :     0.194930
      dz2     :     0.008114  d :     0.100395
      dxz     :     0.004108
      dyz     :     0.030754
      dx2y2   :     0.025225
      dxy     :     0.032193
 94 O s       :     3.169438  s :     3.169438
      pz      :     1.533908  p :     4.427765
      px      :     1.427084
      py      :     1.466773
      dz2     :     0.004810  d :     0.073493
      dxz     :     0.022555
      dyz     :     0.017018
      dx2y2   :     0.009045
      dxy     :     0.020064
      f0      :     0.002237  f :     0.017195
      f+1     :     0.003069
      f-1     :     0.000983
      f+2     :     0.003517
      f-2     :     0.004311
      f+3     :     0.002575
      f-3     :     0.000503
 95 H s       :     0.609561  s :     0.609561
      pz      :     0.148855  p :     0.374531
      px      :     0.129710
      py      :     0.095966
      dz2     :     0.025745  d :     0.099468
      dxz     :     0.024945
      dyz     :     0.014930
      dx2y2   :     0.017832
      dxy     :     0.016016
 96 H s       :     0.639626  s :     0.639626
      pz      :     0.149171  p :     0.474417
      px      :     0.135166
      py      :     0.190080
      dz2     :     0.016805  d :     0.115840
      dxz     :     0.015690
      dyz     :     0.026321
      dx2y2   :     0.034800
      dxy     :     0.022224
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
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108 Q 
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114 Q 
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116 Q 
117 Q 
118 Q 
119 Q 
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132 Q 
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162 Q 
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165 Q 
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167 Q 
168 Q 
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172 Q 
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176 Q 
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184 Q 
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315 Q 
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326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
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335 Q 
336 Q 
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338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
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349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
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395 Q 
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398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
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405 Q 
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411 Q 
412 Q 
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414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
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425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
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443 Q 
444 Q 
445 Q 
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447 Q 
448 Q 
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453 Q 
454 Q 
455 Q 
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457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
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466 Q 
467 Q 
468 Q 
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471 Q 
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473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
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484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
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495 Q 
496 Q 
497 Q 
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500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
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507 Q 
508 Q 
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510 Q 
511 Q 
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514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 


                      *****************************
                      * 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      6.1441     6.0000    -0.1441     3.7989     3.7989    -0.0000
  1 H      0.8063     1.0000     0.1937     0.9405     0.9405    -0.0000
  2 H      0.8393     1.0000     0.1607     1.0003     1.0003    -0.0000
  3 C      6.0869     6.0000    -0.0869     3.4304     3.4304     0.0000
  4 H      0.7822     1.0000     0.2178     0.9210     0.9210     0.0000
  5 H      0.8655     1.0000     0.1345     1.0308     1.0308     0.0000
  6 C      6.1230     6.0000    -0.1230     3.5984     3.5984     0.0000
  7 H      0.8791     1.0000     0.1209     0.9810     0.9810     0.0000
  8 H      0.8396     1.0000     0.1604     1.0071     1.0071     0.0000
  9 C      6.3944     6.0000    -0.3944     3.7574     3.7574     0.0000
 10 H      0.8391     1.0000     0.1609     0.9956     0.9956     0.0000
 11 H      0.7534     1.0000     0.2466     0.9137     0.9137     0.0000
 12 O      8.5360     8.0000    -0.5360     1.8245     1.8245    -0.0000
 13 H      0.7769     1.0000     0.2231     0.9879     0.9879    -0.0000
 14 O      8.6606     8.0000    -0.6606     1.9498     1.9498     0.0000
 15 H      0.7257     1.0000     0.2743     0.9629     0.9629     0.0000
 16 O      8.6273     8.0000    -0.6273     1.8729     1.8729    -0.0000
 17 H      0.6506     1.0000     0.3494     0.8918     0.8918     0.0000
 18 H      0.7499     1.0000     0.2501     0.9752     0.9752    -0.0000
 19 O      8.5655     8.0000    -0.5655     2.0388     2.0388     0.0000
 20 H      0.7102     1.0000     0.2898     0.9374     0.9374     0.0000
 21 H      0.7345     1.0000     0.2655     0.9536     0.9536    -0.0000
 22 O      8.5582     8.0000    -0.5582     1.9733     1.9733     0.0000
 23 H      0.6990     1.0000     0.3010     0.9316     0.9316     0.0000
 24 H      0.7497     1.0000     0.2503     0.9628     0.9628    -0.0000
 25 O      8.5196     8.0000    -0.5196     2.1557     2.1557     0.0000
 26 H      0.7445     1.0000     0.2555     0.9602     0.9602    -0.0000
 27 H      0.7344     1.0000     0.2656     0.9237     0.9237     0.0000
 28 O      8.6055     8.0000    -0.6055     2.0041     2.0041    -0.0000
 29 H      0.7693     1.0000     0.2307     0.9777     0.9777     0.0000
 30 H      0.6376     1.0000     0.3624     0.8820     0.8820    -0.0000
 31 O      8.5547     8.0000    -0.5547     1.9200     1.9200    -0.0000
 32 H      0.7042     1.0000     0.2958     0.9423     0.9423     0.0000
 33 H      0.7309     1.0000     0.2691     0.9635     0.9635     0.0000
 34 O      8.6553     8.0000    -0.6553     1.8451     1.8451     0.0000
 35 H      0.6723     1.0000     0.3277     0.9689     0.9689     0.0000
 36 H      0.7135     1.0000     0.2865     0.9750     0.9750    -0.0000
 37 O      8.5720     8.0000    -0.5720     1.8811     1.8811     0.0000
 38 H      0.7087     1.0000     0.2913     0.9632     0.9632    -0.0000
 39 H      0.6952     1.0000     0.3048     0.9266     0.9266     0.0000
 40 O      8.5243     8.0000    -0.5243     1.9081     1.9081     0.0000
 41 H      0.6850     1.0000     0.3150     0.9400     0.9400     0.0000
 42 H      0.7781     1.0000     0.2219     0.9911     0.9911    -0.0000
 43 O      8.4432     8.0000    -0.4432     1.9591     1.9591    -0.0000
 44 H      0.7794     1.0000     0.2206     0.9895     0.9895     0.0000
 45 H      0.7739     1.0000     0.2261     0.9893     0.9893     0.0000
 46 O      8.5561     8.0000    -0.5561     1.9313     1.9313    -0.0000
 47 H      0.7288     1.0000     0.2712     0.9511     0.9511     0.0000
 48 H      0.6989     1.0000     0.3011     0.9765     0.9765     0.0000
 49 O      8.5892     8.0000    -0.5892     1.8275     1.8275     0.0000
 50 H      0.7636     1.0000     0.2364     0.9773     0.9773     0.0000
 51 H      0.6536     1.0000     0.3464     0.8890     0.8890     0.0000
 52 O      8.6853     8.0000    -0.6853     1.8183     1.8183    -0.0000
 53 H      0.6600     1.0000     0.3400     0.8942     0.8942    -0.0000
 54 H      0.6612     1.0000     0.3388     0.9153     0.9153    -0.0000
 55 O      8.5318     8.0000    -0.5318     1.8239     1.8239    -0.0000
 56 H      0.7591     1.0000     0.2409     1.0247     1.0247    -0.0000
 57 H      0.7161     1.0000     0.2839     0.9309     0.9309     0.0000
 58 O      8.5046     8.0000    -0.5046     1.9635     1.9635     0.0000
 59 H      0.7715     1.0000     0.2285     1.0100     1.0100     0.0000
 60 H      0.7204     1.0000     0.2796     0.9584     0.9584     0.0000
 61 O      8.5366     8.0000    -0.5366     1.8923     1.8923    -0.0000
 62 H      0.6624     1.0000     0.3376     0.9064     0.9064     0.0000
 63 H      0.7953     1.0000     0.2047     0.9686     0.9686     0.0000
 64 O      8.6768     8.0000    -0.6768     1.7952     1.7952    -0.0000
 65 H      0.6501     1.0000     0.3499     0.9174     0.9174    -0.0000
 66 H      0.6856     1.0000     0.3144     0.9207     0.9207     0.0000
 67 O      8.4782     8.0000    -0.4782     1.9879     1.9879     0.0000
 68 H      0.7465     1.0000     0.2535     0.9636     0.9636     0.0000
 69 H      0.7244     1.0000     0.2756     0.9535     0.9535     0.0000
 70 O      8.5340     8.0000    -0.5340     1.9006     1.9006    -0.0000
 71 H      0.7700     1.0000     0.2300     0.9857     0.9857     0.0000
 72 H      0.6787     1.0000     0.3213     0.9299     0.9299     0.0000
 73 O      8.5462     8.0000    -0.5462     1.9440     1.9440     0.0000
 74 H      0.7222     1.0000     0.2778     0.9658     0.9658     0.0000
 75 H      0.7085     1.0000     0.2915     0.9690     0.9690     0.0000
 76 O      8.5184     8.0000    -0.5184     1.8784     1.8784     0.0000
 77 H      0.6924     1.0000     0.3076     0.9387     0.9387     0.0000
 78 H      0.7806     1.0000     0.2194     1.0146     1.0146     0.0000
 79 O      8.6060     8.0000    -0.6060     1.8682     1.8682    -0.0000
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605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9543 B(  0-C ,  2-H ) :   1.0410 B(  0-C ,  3-C ) :   0.8181 
B(  0-C , 14-O ) :   0.7351 B(  3-C ,  4-H ) :   0.9598 B(  3-C ,  5-H ) :   0.9863 
B(  3-C ,  6-C ) :   0.7603 B(  3-C ,  9-C ) :   0.1148 B(  6-C ,  7-H ) :   0.9877 
B(  6-C ,  8-H ) :   0.9940 B(  6-C ,  9-C ) :   0.7380 B(  9-C , 10-H ) :   1.0384 
B(  9-C , 11-H ) :   1.0088 B(  9-C , 12-O ) :   0.7988 B( 12-O , 13-H ) :   0.9539 
B( 14-O , 15-H ) :   0.9349 B( 16-O , 17-H ) :   0.8317 B( 16-O , 18-H ) :   0.9570 
B( 19-O , 20-H ) :   0.9188 B( 19-O , 21-H ) :   0.9636 B( 22-O , 23-H ) :   0.9143 
B( 22-O , 24-H ) :   0.9109 B( 25-O , 26-H ) :   0.9475 B( 25-O , 27-H ) :   0.9598 
B( 28-O , 29-H ) :   0.9791 B( 28-O , 30-H ) :   0.8823 B( 31-O , 32-H ) :   0.9399 
B( 31-O , 33-H ) :   0.9502 B( 34-O , 35-H ) :   0.9067 B( 34-O , 36-H ) :   0.9261 
B( 37-O , 38-H ) :   0.9048 B( 37-O , 39-H ) :   0.9111 B( 40-O , 41-H ) :   0.9268 
B( 40-O , 42-H ) :   0.9594 B( 43-O , 44-H ) :   0.9701 B( 43-O , 45-H ) :   0.9539 
B( 46-O , 47-H ) :   0.9467 B( 46-O , 48-H ) :   0.9363 B( 49-O , 50-H ) :   0.9436 
B( 49-O , 51-H ) :   0.8768 B( 52-O , 53-H ) :   0.8083 B( 52-O , 54-H ) :   0.9092 
B( 55-O , 56-H ) :   0.9366 B( 55-O , 57-H ) :   0.8987 B( 58-O , 59-H ) :   0.9810 
B( 58-O , 60-H ) :   0.9243 B( 61-O , 62-H ) :   0.8919 B( 61-O , 63-H ) :   0.9364 
B( 64-O , 65-H ) :   0.9071 B( 64-O , 66-H ) :   0.8670 B( 67-O , 68-H ) :   0.9571 
B( 67-O , 69-H ) :   0.9497 B( 70-O , 71-H ) :   0.9708 B( 70-O , 72-H ) :   0.9219 
B( 73-O , 74-H ) :   0.9583 B( 73-O , 75-H ) :   0.9567 B( 76-O , 77-H ) :   0.9226 
B( 76-O , 78-H ) :   0.9311 B( 79-O , 80-H ) :   0.9308 B( 79-O , 81-H ) :   0.9245 
B( 82-O , 83-H ) :   0.9318 B( 82-O , 84-H ) :   0.9045 B( 85-O , 86-H ) :   0.9446 
B( 85-O , 87-H ) :   0.9048 B( 88-O , 89-H ) :   0.9176 B( 88-O , 90-H ) :   0.9929 
B( 91-O , 92-H ) :   0.9571 B( 91-O , 93-H ) :   0.9021 B( 94-O , 95-H ) :   0.9049 
B( 94-O , 96-H ) :   0.9309 

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

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

Total SCF time: 0 days 0 hours 8 min 56 sec 

Total time                  ....     536.053 sec
Sum of individual times     ....     520.679 sec  ( 97.1%)

Fock matrix formation       ....     462.902 sec  ( 86.4%)
  Split-RI-J                ....      38.490 sec  (  8.3% of F)
  Chain of spheres X        ....     389.901 sec  ( 84.2% of F)
  XC integration            ....      27.840 sec  (  6.0% of F)
    Basis function eval.    ....       5.264 sec  ( 18.9% of XC)
    Density eval.           ....      11.211 sec  ( 40.3% of XC)
    XC-Functional eval.     ....       0.269 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.141 sec  ( 25.6% of XC)
Diagonalization             ....       9.281 sec  (  1.7%)
Density matrix formation    ....       1.637 sec  (  0.3%)
Population analysis         ....       2.838 sec  (  0.5%)
Initial guess               ....       4.781 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.966 sec  (  1.9%)
SOSCF solution              ....       9.554 sec  (  1.8%)
Grid generation             ....      19.721 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 944.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2545.985932051079
-------------------------   --------------------



           ************************************************************
           *        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                  ...  634
Basis set dimensions             ... 2414
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 25.0 sec)
RI-J gradient            (SHARK) ... done (  9.0 sec)
COSX-gradient                    ... done (101.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1611 FIXED CARTESIAN COORDINATES
   1   C   :    0.015904811    0.004067163    0.020573348
   2   H   :    0.008873175    0.027784004   -0.011232019
   3   H   :   -0.009217503   -0.000628528   -0.003645933
   4   C   :   -0.034519881    0.003646860   -0.014320195
   5   H   :    0.004995929   -0.020372760    0.020114923
   6   H   :    0.019602940   -0.003907508   -0.001872000
   7   C   :   -0.028435799   -0.025876269   -0.010842359
   8   H   :   -0.002786957    0.037306332    0.005958980
   9   H   :    0.006481606   -0.015138459    0.009234240
  10   C   :    0.053902207    0.029061033   -0.000915045
  11   H   :   -0.020282665    0.000774268   -0.025532900
  12   H   :   -0.000600531   -0.017008442   -0.005462473
  13   O   :   -0.002729018    0.005032816    0.013733292
  14   H   :    0.000435227   -0.010863963    0.013956599
  15   O   :   -0.000214364   -0.005337313   -0.012808697
  16   H   :   -0.000811347   -0.012860913    0.003750970
  17   O   :    0.021804556   -0.005391424    0.009951986
  18   H   :   -0.027721299    0.015108116    0.000149307
  19   H   :    0.000367069   -0.005697402   -0.007807898
  20   O   :    0.025698551    0.006560021   -0.020528028
  21   H   :    0.006030756    0.003861644    0.007285515
  22   H   :   -0.024362902   -0.016037761    0.012453866
  23   O   :    0.017513462    0.007524284    0.009845584
  24   H   :   -0.013701650   -0.015139267   -0.008422677
  25   H   :   -0.000948235    0.010496382    0.009079865
  26   O   :   -0.014543484    0.015151960   -0.029956963
  27   H   :    0.016662841   -0.012997259    0.037519486
  28   H   :   -0.010745564   -0.002016994   -0.004376443
  29   O   :    0.037820340    0.002579012   -0.005565359
  30   H   :   -0.023555438   -0.017624277    0.008759336
  31   H   :   -0.018673055    0.012169554   -0.002242953
  32   O   :   -0.001395667    0.004106338   -0.018567463
  33   H   :   -0.000334305   -0.005131963    0.007637907
  34   H   :    0.007518783    0.010179143    0.007058039
  35   O   :   -0.001171091   -0.005336885    0.000426460
  36   H   :   -0.004198167    0.003155640   -0.000122531
  37   H   :   -0.006613339   -0.002357138   -0.012172532
  38   O   :   -0.010256067    0.024385139   -0.002817427
  39   H   :   -0.000334252    0.004550855    0.000841718
  40   H   :    0.001829170   -0.018664920    0.002785513
  41   O   :   -0.038974326    0.028899495    0.031823017
  42   H   :    0.029233222    0.014360928   -0.013745945
  43   H   :    0.005249585   -0.029428146   -0.021212848
  44   O   :    0.013432683   -0.005765817    0.000812132
  45   H   :    0.001230479   -0.001722512   -0.004339377
  46   H   :   -0.012906016    0.012275128   -0.000458757
  47   O   :   -0.015837346   -0.000269353    0.014485704
  48   H   :    0.009529450    0.004126418   -0.018838274
  49   H   :   -0.002062756   -0.005171093    0.009924002
  50   O   :   -0.065731171   -0.019472785    0.023909330
  51   H   :    0.049870086    0.009976957   -0.024872317
  52   H   :    0.006994592    0.015022486   -0.006228345
  53   O   :    0.016741947    0.016209337   -0.016997142
  54   H   :   -0.000172022   -0.001041701    0.011752546
  55   H   :   -0.013941093   -0.004810505   -0.007548866
  56   O   :    0.022487986   -0.010907254   -0.002961906
  57   H   :   -0.005566790    0.008444889    0.004418031
  58   H   :    0.001887148   -0.000934602    0.003160518
  59   O   :    0.005357079    0.013354512    0.047191170
  60   H   :   -0.012032899   -0.009970110   -0.060519697
  61   H   :    0.004928585    0.014265079    0.016700217
  62   O   :    0.043793445    0.022265383   -0.009460264
  63   H   :   -0.007523133   -0.008570213    0.006935525
  64   H   :   -0.027949498   -0.001590820    0.005916825
  65   O   :    0.000851173   -0.020513514    0.003645579
  66   H   :    0.001145609    0.016125047    0.003397053
  67   H   :   -0.000740599    0.001256884   -0.002469360
  68   O   :   -0.004193614    0.006585112    0.004659321
  69   H   :   -0.002278350    0.002206623    0.011973907
  70   H   :    0.002424328   -0.018627801   -0.021892616
  71   O   :   -0.006355576    0.000740144    0.004445330
  72   H   :   -0.008347804    0.005874963   -0.019756771
  73   H   :    0.011558067    0.001112657    0.003388969
  74   O   :    0.013339220   -0.003842143   -0.001379085
  75   H   :   -0.007831467   -0.002814064   -0.002932717
  76   H   :   -0.003880556    0.009577960    0.005243384
  77   O   :    0.027096112   -0.035339622   -0.011975871
  78   H   :    0.008428228    0.001703635    0.011855246
  79   H   :   -0.038254347    0.021888943   -0.006066549
  80   O   :   -0.010588720    0.000925345   -0.005535684
  81   H   :    0.007389302   -0.002692495    0.006618206
  82   H   :    0.001284596   -0.012017553    0.001310931
  83   O   :   -0.008728182    0.023645062    0.007120087
  84   H   :   -0.003086546    0.004620679   -0.010470534
  85   H   :    0.016250834   -0.025155096    0.000081956
  86   O   :    0.015070401   -0.003472392   -0.027845749
  87   H   :   -0.015855991    0.003794441    0.040383371
  88   H   :    0.002416603    0.005762660   -0.004681614
  89   O   :   -0.007022273    0.022624503    0.055024892
  90   H   :    0.016039892   -0.002612387   -0.034073794
  91   H   :   -0.019901862   -0.016735421   -0.025147762
  92   O   :    0.047700692    0.013194822    0.034087024
  93   H   :   -0.039716266   -0.036839082   -0.031004052
  94   H   :   -0.002380862    0.006352644   -0.006723460
  95   O   :   -0.023721587    0.043216315   -0.023546211
  96   H   :   -0.016313622    0.012822822    0.007657544
  97   H   :    0.035826971   -0.047683572    0.022227399
  98   Q   :    0.236355282    0.065517295    0.032310743
  99   Q   :   -0.168326244   -0.094724170    0.212995680
 100   Q   :   -0.074326533    0.022822765   -0.245679164
 101   Q   :   -0.102057720   -0.073737637   -0.232033193
 102   Q   :   -0.124429161   -0.055327342    0.273901163
 103   Q   :    0.227370877    0.130408333   -0.037834253
 104   Q   :    0.145243232   -0.163739075    0.109970811
 105   Q   :   -0.226477515    0.012461947   -0.126741681
 106   Q   :    0.078226333    0.150959948    0.020501094
 107   Q   :   -0.046730114    0.203255473   -0.251026849
 108   Q   :    0.117216564    0.104145429    0.235901250
 109   Q   :   -0.073477489   -0.299635120    0.007763416
 110   Q   :    0.129547805    0.114468384    0.163502339
 111   Q   :   -0.080026290   -0.272739292   -0.010566372
 112   Q   :   -0.059951329    0.149064356   -0.162037268
 113   Q   :    0.057777355    0.097933825    0.260631736
 114   Q   :   -0.195565547    0.037546154   -0.162013739
 115   Q   :    0.139201423   -0.139216146   -0.085285486
 116   Q   :    0.006084511    0.168105305    0.255431203
 117   Q   :    0.182450360    0.088362660   -0.233398979
 118   Q   :   -0.190449881   -0.257113143   -0.022824881
 119   Q   :    0.105042998    0.012644465    0.252356803
 120   Q   :    0.121946683    0.073887817   -0.229039474
 121   Q   :   -0.219176770   -0.092474224   -0.015370504
 122   Q   :    0.189466337   -0.060787003    0.206858848
 123   Q   :   -0.041808152    0.280075620   -0.137692027
 124   Q   :   -0.154107728   -0.221885870   -0.072237832
 125   Q   :   -0.017392209   -0.261604964   -0.040702454
 126   Q   :    0.150443823    0.165206701    0.162481069
 127   Q   :   -0.132370577    0.085568524   -0.126471750
 128   Q   :   -0.159461542   -0.027654657   -0.231452884
 129   Q   :    0.172742770    0.178273544    0.058916549
 130   Q   :   -0.021726722   -0.149567301    0.172274331
 131   Q   :   -0.021568075   -0.228208343    0.118964694
 132   Q   :   -0.099239902    0.092013199   -0.203576847
 133   Q   :    0.124665369    0.130010421    0.075001254
 134   Q   :    0.002679190   -0.250309824   -0.130604556
 135   Q   :    0.186895412    0.101342620    0.188672591
 136   Q   :   -0.188277239    0.157231322   -0.060511360
 137   Q   :    0.200605606   -0.076449194   -0.161111581
 138   Q   :   -0.252698717   -0.039068616   -0.045848599
 139   Q   :    0.058901109    0.117982664    0.194833008
 140   Q   :   -0.070634282    0.188453897    0.206709906
 141   Q   :   -0.015897639   -0.274982658    0.021669730
 142   Q   :    0.084112976    0.077028242   -0.226902486
 143   Q   :    0.125174199   -0.013558025   -0.203691583
 144   Q   :    0.009523535   -0.076542990    0.250413166
 145   Q   :   -0.124350331    0.084711457   -0.038926742
 146   Q   :    0.028176881    0.147054987    0.271417415
 147   Q   :    0.150543456   -0.236249892   -0.080185583
 148   Q   :   -0.173329814    0.084199622   -0.189267417
 149   Q   :   -0.137194589   -0.209693384   -0.118828460
 150   Q   :   -0.040177970    0.273441512    0.010132911
 151   Q   :    0.169301824   -0.073160833    0.115969593
 152   Q   :   -0.181020212    0.210146557   -0.140279290
 153   Q   :   -0.027994114   -0.080007491    0.265411198
 154   Q   :    0.205456563   -0.120350806   -0.127931486
 155   Q   :    0.332810925    0.112728065   -0.084343991
 156   Q   :   -0.090890239   -0.209921553   -0.177215895
 157   Q   :   -0.243289413    0.102576216    0.257682943
 158   Q   :   -0.137430784   -0.233004670    0.152417512
 159   Q   :    0.243584462    0.133399707    0.150639481
 160   Q   :   -0.098082874    0.100652699   -0.303680944
 161   Q   :    0.233227341   -0.059049277   -0.201178939
 162   Q   :   -0.252137203   -0.002613280   -0.139660516
 163   Q   :    0.013757113    0.061568838    0.329122975
 164   Q   :    0.064065199    0.028191182    0.278773660
 165   Q   :   -0.088058847    0.211506734   -0.164517586
 166   Q   :    0.028068780   -0.231725277   -0.103082620
 167   Q   :    0.164923344    0.231050407   -0.075739473
 168   Q   :   -0.150501613    0.004067126    0.275093003
 169   Q   :   -0.009874861   -0.228451336   -0.186692242
 170   Q   :   -0.295649907   -0.046436396   -0.011632640
 171   Q   :    0.177185512   -0.222612201   -0.064157646
 172   Q   :    0.113535911    0.269011133    0.073998761
 173   Q   :    0.059693632    0.034823816    0.269113656
 174   Q   :   -0.236098269    0.070313201   -0.100996126
 175   Q   :    0.181289205   -0.107159053   -0.155624467
 176   Q   :    0.011333051   -0.107970607   -0.212246337
 177   Q   :    0.153662077   -0.027927018    0.231476656
 178   Q   :   -0.152423356    0.128702679   -0.000498902
 179   Q   :   -0.058308734   -0.301054019    0.032644371
 180   Q   :   -0.094904489    0.174611755   -0.216581135
 181   Q   :    0.154700403    0.124350126    0.185702587
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 461   Q   :   -0.051941670    0.319263186    0.084757994
 462   Q   :   -0.205822777   -0.156705413   -0.122364498
 463   Q   :    0.256688312   -0.157285100    0.040830506
 464   Q   :    0.145188100   -0.183364116    0.144756880
 465   Q   :   -0.012205188    0.288980413    0.057400265
 466   Q   :   -0.124225618   -0.105715008   -0.209472722
 467   Q   :   -0.289216542    0.059082880   -0.013690829
 468   Q   :    0.147282282   -0.061254370    0.200498433
 469   Q   :    0.135371280    0.000349801   -0.192900661
 470   Q   :   -0.056134323   -0.236098262   -0.057899922
 471   Q   :    0.250804845    0.130138642    0.016872379
 472   Q   :   -0.199525510    0.119889945    0.037497199
 473   Q   :   -0.253107022    0.162711046   -0.034750964
 474   Q   :    0.160669538   -0.085206964   -0.251489275
 475   Q   :    0.085642540   -0.077697250    0.278213760
 476   Q   :    0.026353516   -0.168760106    0.239760639
 477   Q   :    0.017080439    0.266374123   -0.003692339
 478   Q   :   -0.050134207   -0.106537594   -0.231728180
 479   Q   :    0.014429666   -0.228611281    0.170870682
 480   Q   :    0.075417626    0.236895416    0.051737183
 481   Q   :   -0.086977019   -0.018814130   -0.220433174
 482   Q   :    0.049564889   -0.188126308    0.165828344
 483   Q   :    0.134287264    0.246300492   -0.016845367
 484   Q   :   -0.192897080   -0.056467308   -0.148205998
 485   Q   :   -0.114889202   -0.086708884    0.210978149
 486   Q   :    0.259125450    0.107221726   -0.017419757
 487   Q   :   -0.138178180   -0.019113201   -0.183691223
 488   Q   :   -0.280504864   -0.093150139    0.017215709
 489   Q   :    0.123493367    0.086977144   -0.245858646
 490   Q   :    0.160938152   -0.001083704    0.234803370
 491   Q   :    0.199956732    0.182135223   -0.091961716
 492   Q   :   -0.146149826    0.070963031    0.212108223
 493   Q   :   -0.044533480   -0.234905436   -0.113030134
 494   Q   :    0.040042456    0.235132437    0.170470708
 495   Q   :    0.131652167   -0.191390991   -0.029514445
 496   Q   :   -0.178652087   -0.037237864   -0.137349543
 497   Q   :   -0.248832305   -0.082769403   -0.007314372
 498   Q   :    0.099923145    0.215689643    0.046785645
 499   Q   :    0.149199544   -0.138142457   -0.041839047
 500   Q   :   -0.250915525   -0.003044381   -0.150868473
 501   Q   :    0.220795419   -0.214810403   -0.012440589
 502   Q   :    0.037268593    0.210028667    0.153898570
 503   Q   :    0.225747000    0.038205319    0.121153521
 504   Q   :   -0.250264674    0.037725278    0.110486182
 505   Q   :    0.030062070   -0.080729801   -0.240690016
 506   Q   :    0.077119547   -0.117696874    0.228055714
 507   Q   :    0.039215752   -0.111253874   -0.282282746
 508   Q   :   -0.112414612    0.220613404    0.047606048
 509   Q   :   -0.253470015    0.063343406   -0.146301555
 510   Q   :    0.098123730    0.154227641    0.218932347
 511   Q   :    0.151045622   -0.213178609   -0.064654559
 512   Q   :   -0.080050920   -0.158249914   -0.179669230
 513   Q   :    0.037045259    0.259906562   -0.005786601
 514   Q   :    0.049084865   -0.101374623    0.193014295
 515   Q   :    0.237336981    0.092741718   -0.148030921
 516   Q   :   -0.005095654   -0.166225696    0.221897303
 517   Q   :   -0.219727184    0.077205597   -0.076090366
 518   Q   :    0.159978900    0.070562327    0.267189276
 519   Q   :    0.073977378   -0.265379011   -0.185538609
 520   Q   :   -0.229955419    0.193958938   -0.074263193
 521   Q   :    0.144678505   -0.215047581   -0.061969662
 522   Q   :   -0.084264483    0.180618951   -0.218570567
 523   Q   :   -0.061445482    0.045672161    0.281651942
 524   Q   :    0.161398819   -0.240463919   -0.046823601
 525   Q   :    0.055894534    0.244911378   -0.122697470
 526   Q   :   -0.206884360   -0.006099222    0.162997406
 527   Q   :   -0.243073046    0.068017771    0.080917400
 528   Q   :    0.104057920    0.011495456   -0.244864671
 529   Q   :    0.126858665   -0.075245713    0.161378020
 530   Q   :    0.001265095   -0.055007396    0.273017304
 531   Q   :    0.188357676    0.076534390   -0.149795703
 532   Q   :   -0.187490560   -0.021386521   -0.118784670
 533   Q   :    0.051365636   -0.247660831    0.105106709
 534   Q   :    0.152065971    0.136825374   -0.185415228
 535   Q   :   -0.204734360    0.107142120    0.073370237
 536   Q   :    0.103831452   -0.210379298   -0.185465833
 537   Q   :   -0.254886175   -0.001791017    0.085554207
 538   Q   :    0.154726871    0.211069933    0.090957977
 539   Q   :   -0.242954035   -0.213414876    0.036365820
 540   Q   :    0.241518882   -0.010205019    0.096847077
 541   Q   :    0.000701949    0.216746740   -0.141995537
 542   Q   :    0.063673787    0.237877562   -0.110243858
 543   Q   :   -0.208366745   -0.189970944   -0.113444518
 544   Q   :    0.141395013   -0.047556473    0.227895780
 545   Q   :   -0.152354389    0.055781657    0.213224768
 546   Q   :    0.170238208    0.175114069   -0.107950768
 547   Q   :   -0.023524015   -0.231569161   -0.116110851
 548   Q   :    0.085688705    0.246852418   -0.066092773
 549   Q   :    0.025263749   -0.238531552   -0.127149535
 550   Q   :   -0.107248060   -0.012391791    0.194917930
 551   Q   :   -0.232625877    0.107565895    0.092008284
 552   Q   :    0.022974316   -0.186535488   -0.205376171
 553   Q   :    0.198226390    0.075764061    0.115034495
 554   Q   :   -0.076135318    0.229261097    0.089485209
 555   Q   :    0.258206084   -0.059700943   -0.106994352
 556   Q   :   -0.173560557   -0.165602378    0.010741743
 557   Q   :   -0.005310510   -0.229586465    0.131542438
 558   Q   :    0.035156511    0.259954055    0.104344096
 559   Q   :   -0.032882331   -0.029246607   -0.232214643
 560   Q   :    0.229276225    0.086768293    0.097750547
 561   Q   :   -0.075897130   -0.267914859   -0.070235316
 562   Q   :   -0.161284414    0.176951139   -0.023466439
 563   Q   :   -0.229311661    0.197006915    0.025284631
 564   Q   :    0.171373320    0.029936831   -0.183662592
 565   Q   :    0.043680593   -0.217124214    0.168706216
 566   Q   :    0.005612866   -0.003741537    0.290656756
 567   Q   :   -0.171291868    0.180630112   -0.137985362
 568   Q   :    0.166195455   -0.173880829   -0.161041571
 569   Q   :   -0.133506822    0.153409858   -0.149656116
 570   Q   :    0.049722041    0.045068811    0.302838499
 571   Q   :    0.094938377   -0.201391723   -0.151424182
 572   Q   :   -0.019495468   -0.054021779    0.242001332
 573   Q   :   -0.092835747   -0.142122099   -0.232726047
 574   Q   :    0.101817729    0.190311290   -0.020627954
 575   Q   :   -0.141548115    0.080773333    0.209226445
 576   Q   :   -0.048847189    0.065689539   -0.255281934
 577   Q   :    0.186884417   -0.148148186    0.048821913
 578   Q   :    0.265803586   -0.110622787   -0.005198158
 579   Q   :   -0.200068868   -0.104400940    0.200779423
 580   Q   :   -0.070485380    0.209190875   -0.196839646
 581   Q   :    0.196301702    0.049886656    0.215308020
 582   Q   :   -0.063205368    0.186726335   -0.215021993
 583   Q   :   -0.128822508   -0.241237107   -0.001948369
 584   Q   :   -0.259954222   -0.099421661    0.015432285
 585   Q   :    0.069719993    0.285434187    0.078082764
 586   Q   :    0.202858362   -0.184693929   -0.101852042
 587   Q   :   -0.206427692    0.182624137   -0.156566447
 588   Q   :    0.117815196   -0.221528904   -0.079321712
 589   Q   :    0.081432588    0.044980931    0.234032231
 590   Q   :   -0.263535616    0.104047925    0.080803778
 591   Q   :    0.059061472   -0.065074329   -0.309279335
 592   Q   :    0.210691250   -0.044920543    0.230940460
 593   Q   :    0.131067526    0.116975020   -0.273087375
 594   Q   :    0.012615640   -0.260828970    0.070746309
 595   Q   :   -0.149257333    0.139294191    0.201615783
 596   Q   :   -0.265737711    0.021237099   -0.076207070
 597   Q   :    0.243250259    0.089939370   -0.183976075
 598   Q   :    0.026354000   -0.107959124    0.251066144
 599   Q   :    0.188084616    0.193887859   -0.053376834
 600   Q   :   -0.283511567    0.056594720   -0.003622516
 601   Q   :    0.089858018   -0.251438201    0.055747454
 602   Q   :    0.088960328    0.202371094   -0.151924884
 603   Q   :   -0.280736788   -0.031066301    0.061068084
 604   Q   :    0.189281193   -0.181269303    0.083760748
 605   Q   :   -0.281715624   -0.031023224   -0.076683579
 606   Q   :    0.124337718    0.240387551    0.063995357
 607   Q   :    0.147420689   -0.205375435   -0.000158902
 608   Q   :   -0.042032368    0.223343012   -0.152733455
 609   Q   :    0.248023308   -0.089710746    0.084571569
 610   Q   :   -0.196040670   -0.130114192    0.061024576
 611   Q   :   -0.148700325    0.037403675   -0.289210343
 612   Q   :   -0.111872709   -0.233554491    0.188056822
 613   Q   :    0.251655765    0.193946547    0.107893630
 614   Q   :   -0.197414314   -0.155473917    0.075274100
 615   Q   :    0.217332797    0.088903227    0.170087469
 616   Q   :   -0.009719590    0.080397360   -0.238440879
 617   Q   :    0.165814910    0.140334924    0.190084709
 618   Q   :   -0.194607808    0.091847516   -0.150120935
 619   Q   :    0.025698239   -0.225726199   -0.031861211
 620   Q   :   -0.238781273   -0.081445224    0.141043476
 621   Q   :   -0.005126343    0.025465811   -0.300043856
 622   Q   :    0.233372113    0.049032358    0.154211725
 623   Q   :    0.145830837    0.225368929   -0.106102265
 624   Q   :   -0.319179389   -0.019593207    0.003045364
 625   Q   :    0.179898515   -0.210399948    0.112333927
 626   Q   :    0.151493906   -0.154570045   -0.189862027
 627   Q   :   -0.083824581   -0.057077365    0.276902118
 628   Q   :   -0.058187082    0.208286654   -0.088640049
 629   Q   :   -0.264839980    0.124032675   -0.037835896
 630   Q   :    0.214844420    0.006607591   -0.168017717
 631   Q   :    0.051281542   -0.131040381    0.207362975
 632   Q   :    0.020899595   -0.269578966    0.045377387
 633   Q   :   -0.004055545    0.201456305    0.164016817
 634   Q   :   -0.011624784    0.068613773   -0.212399974

Difference to translation invariance:
           :   -0.0003826804    0.0000832434    0.0006843527

Difference to rotation invariance:
           :    0.0127569391   -0.0211218678    0.0089704904

Norm of the cartesian gradient     ...    6.3974685429
RMS gradient                       ...    0.1466908087
MAX gradient                       ...    0.3328109249

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

Total SCF gradient time            ...      167.985 sec

One electron gradient       ....      24.956 sec  ( 14.9%)
RI-J Coulomb gradient       ....       8.966 sec  (  5.3%)
COSX gradient               ....     101.053 sec  ( 60.2%)
XC gradient                 ....      14.128 sec  (  8.4%)

Maximum memory used throughout the entire SCFGRAD-calculation: 682.3 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                                         ... final064.orca.gbw
Electron density                                ... final064.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.277920, 22.070429 20.513268)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.70198      -1.23647      -0.94750
Nuclear contribution   :     10.38089      12.43771       8.06520
                        -----------------------------------------
Total Dipole Moment    :      9.67891      11.20124       7.11770
                        -----------------------------------------
Magnitude (a.u.)       :     16.42592
Magnitude (Debye)      :     41.75137



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002145     0.001688     0.001531 
Rotational constants in MHz :    64.292738    50.618761    45.909203 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     4.886809   -14.402763     6.204060 
x,y,z [Debye]:    12.421281   -36.608914    15.769466 

 

Timings for individual modules:

Sum of individual times         ...      725.271 sec (=  12.088 min)
GTO integral calculation        ...       11.976 sec (=   0.200 min)   1.7 %
SCF iterations                  ...      540.666 sec (=   9.011 min)  74.5 %
SCF Gradient evaluation         ...      172.629 sec (=   2.877 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 12 seconds 622 msec
