
                                 *****************
                                 * 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 = final091.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  11.63  9.74  9.75  #1
| 28>   H  10.7  9.27  9.34  #2
| 29>   H  11.9  9.18  10.64  #3
| 30>   C  11.23  11.19  10.02  #4
| 31>   H  12.06  11.76  10.45  #5
| 32>   H  11.09  11.65  9.01  #6
| 33>   C  9.95  11.53  10.93  #7
| 34>   H  9.03  11.24  10.49  #8
| 35>   H  10.01  12.63  11.17  #9
| 36>   C  10.03  10.74  12.24  #10
| 37>   H  10.29  9.71  12.15  #11
| 38>   H  9.11  10.96  12.91  #12
| 39>   O  11.07  11.42  13  #13
| 40>   H  11.2  10.89  13.77  #14
| 41>   O  12.78  9.74  8.84  #15
| 42>   H  12.45  10.19  8.04  #16
| 43>   O  13.15  13.04  12.65  #17
| 44>   H  12.45  12.41  12.65  #18
| 45>   H  12.98  13.45  11.78  #19
| 46>   O  9.44  7.34  10.48  #20
| 47>   H  9.08  7.05  9.6  #21
| 48>   H  9.18  6.76  11.22  #22
| 49>   O  8.89  6.68  7.8  #23
| 50>   H  8.03  6.7  7.42  #24
| 51>   H  9.1  7.59  7.52  #25
| 52>   O  14.21  8.67  11.82  #26
| 53>   H  15.18  8.71  12.01  #27
| 54>   H  14.35  8.6  10.85  #28
| 55>   O  8.53  12.67  7.76  #29
| 56>   H  7.73  13.06  8.08  #30
| 57>   H  9.21  13.35  7.93  #31
| 58>   O  11.88  6.87  6.26  #32
| 59>   H  11.86  6.36  5.46  #33
| 60>   H  10.99  7.22  6.4  #34
| 61>   O  9.98  8.83  6.6  #35
| 62>   H  10.73  9.38  6.53  #36
| 63>   H  9.4  8.91  5.77  #37
| 64>   O  8.41  8.56  14.97  #38
| 65>   H  9.2  9.02  15.1  #39
| 66>   H  8.75  7.65  15.01  #40
| 67>   O  6.27  7.85  7.29  #41
| 68>   H  5.72  7.77  6.51  #42
| 69>   H  6.64  8.71  7.47  #43
| 70>   O  12.14  6.42  10.06  #44
| 71>   H  12.89  6.93  9.79  #45
| 72>   H  11.32  6.94  10.09  #46
| 73>   O  7.04  10.46  7.48  #47
| 74>   H  6.19  10.65  7.88  #48
| 75>   H  7.74  11.07  7.83  #49
| 76>   O  15.65  11.75  11.44  #50
| 77>   H  15.63  11.18  10.68  #51
| 78>   H  14.83  11.78  11.92  #52
| 79>   O  8.47  5.73  12.58  #53
| 80>   H  7.71  5.1  12.33  #54
| 81>   H  9.32  5.3  12.82  #55
| 82>   O  9.26  15.29  9.22  #56
| 83>   H  8.67  15.79  8.65  #57
| 84>   H  9.68  16.02  9.78  #58
| 85>   O  8.17  12.31  4.74  #59
| 86>   H  8.8  12.57  4.07  #60
| 87>   H  8.48  12.58  5.64  #61
| 88>   O  16.87  8.89  11.68  #62
| 89>   H  17.59  9.46  11.42  #63
| 90>   H  16.97  8.16  11.03  #64
| 91>   O  5.48  13.67  7.97  #65
| 92>   H  5.13  13.25  8.75  #66
| 93>   H  5.08  13.23  7.2  #67
| 94>   O  6.94  15.69  7.3  #68
| 95>   H  6.33  14.94  7.62  #69
| 96>   H  7.11  15.64  6.37  #70
| 97>   O  11.44  14.75  7.85  #71
| 98>   H  11.38  14.31  6.96  #72
| 99>   H  10.58  15.12  8.09  #73
|100>   O  12.4  8.02  13.71  #74
|101>   H  13.17  8.12  13.11  #75
|102>   H  12.01  7.12  13.45  #76
|103>   O  9.62  4.24  6.86  #77
|104>   H  9.29  5.1  7.12  #78
|105>   H  8.99  3.54  7.09  #79
|106>   O  15.45  9.97  8.97  #80
|107>   H  14.5  9.96  9.01  #81
|108>   H  15.72  9.06  9.22  #82
|109>   O  11.13  9.35  15.63  #83
|110>   H  11.64  8.93  14.88  #84
|111>   H  11.69  10.1  15.77  #85
|112>   O  15.08  7.35  9.44  #86
|113>   H  14.92  7.13  8.52  #87
|114>   H  15.28  6.53  9.9  #88
|115>   O  7.14  14.2  10.52  #89
|116>   H  6.99  13.2  10.68  #90
|117>   H  8.08  14.39  10.29  #91
|118>   O  6.37  11.67  10.91  #92
|119>   H  5.97  11.04  10.27  #93
|120>   H  6.52  11.1  11.63  #94
|121>   O  13.07  13.98  10.06  #95
|122>   H  14  13.94  9.78  #96
|123>   H  12.52  14.17  9.32  #97
|124>   O  13.53  15.33  14.46  #98
|125>   H  14.25  15.66  13.87  #99
|126>   H  13.36  14.44  14.1  #100
|127>   O  7.46  8.73  12.05  #101
|128>   H  8.06  8.64  11.3  #102
|129>   H  7.94  8.42  12.87  #103
|130>   O  11.6  12.15  15.88  #104
|131>   H  11.4  12.4  16.79  #105
|132>   H  11.03  12.67  15.28  #106
|133>   O  12.23  10.6  5.87  #107
|134>   H  12.11  10.05  5.1  #108
|135>   H  13.11  10.96  5.91  #109
|136>   Q  0.6645  8.61$  6.78$  19.95$
|137>   Q  0.6645  8.42$  6.2$  21.26$
|138>   Q  -1.3290  8.83$  6.69$  20.73$
|139>   Q  0.6645  4.5$  16.23$  16.85$
|140>   Q  0.6645  5.55$  17.21$  17.57$
|141>   Q  -1.3290  5.1$  16.87$  16.93$
|142>   Q  0.6645  13.45$  14.8$  2.41$
|143>   Q  0.6645  13.06$  13.43$  2.97$
|144>   Q  -1.3290  12.95$  14.25$  2.74$
|145>   Q  0.6645  2.87$  14.57$  16.97$
|146>   Q  0.6645  3.76$  13.89$  15.8$
|147>   Q  -1.3290  3.6$  14.3$  16.53$
|148>   Q  0.6645  12.83$  19.99$  10.98$
|149>   Q  0.6645  13.56$  21.19$  10.51$
|150>   Q  -1.3290  13.16$  20.48$  10.38$
|151>   Q  0.6645  10.55$  2.69$  15.27$
|152>   Q  0.6645  9.98$  3.12$  13.95$
|153>   Q  -1.3290  10.59$  3.07$  14.53$
|154>   Q  0.6645  8.03$  6.15$  4.37$
|155>   Q  0.6645  6.63$  5.77$  4.15$
|156>   Q  -1.3290  7.21$  6.29$  4.38$
|157>   Q  0.6645  4.75$  8.86$  14.75$
|158>   Q  0.6645  3.77$  9.35$  13.73$
|159>   Q  -1.3290  4.08$  9.26$  14.54$
|160>   Q  0.6645  6.81$  15.34$  12.21$
|161>   Q  0.6645  7.06$  15.7$  13.78$
|162>   Q  -1.3290  6.65$  15.72$  13$
|163>   Q  0.6645  18.7$  12.66$  8.65$
|164>   Q  0.6645  20.21$  12.26$  8.31$
|165>   Q  -1.3290  19.51$  12.37$  8.8$
|166>   Q  0.6645  11.28$  7.56$  0.59$
|167>   Q  0.6645  10.59$  6.17$  0.41$
|168>   Q  -1.3290  11.25$  6.71$  0.55$
|169>   Q  0.6645  17.44$  10.93$  16.49$
|170>   Q  0.6645  16.37$  10.03$  17.16$
|171>   Q  -1.3290  17.08$  10.17$  16.73$
|172>   Q  0.6645  13.55$  13.54$  16.95$
|173>   Q  0.6645  13.94$  12.28$  17.58$
|174>   Q  -1.3290  14$  13.07$  17.44$
|175>   Q  0.6645  19.21$  13.96$  15.46$
|176>   Q  0.6645  18.15$  14.71$  14.5$
|177>   Q  -1.3290  18.53$  14.07$  14.92$
|178>   Q  0.6645  14.14$  6.13$  17.71$
|179>   Q  0.6645  14.45$  7.22$  16.75$
|180>   Q  -1.3290  14.45$  6.89$  17.51$
|181>   Q  0.6645  12.64$  6.21$  3.2$
|182>   Q  0.6645  11.44$  6.67$  2.46$
|183>   Q  -1.3290  11.89$  6.62$  3.13$
|184>   Q  0.6645  14.44$  17.35$  3.34$
|185>   Q  0.6645  14.27$  17.97$  1.99$
|186>   Q  -1.3290  14.54$  17.94$  2.77$
|187>   Q  0.6645  10.05$  13.23$  1.94$
|188>   Q  0.6645  9.7$  14.63$  2.46$
|189>   Q  -1.3290  9.73$  13.78$  2.48$
|190>   Q  0.6645  3.04$  14.07$  11.3$
|191>   Q  0.6645  2.02$  12.81$  11.36$
|192>   Q  -1.3290  2.7$  13.31$  11.57$
|193>   Q  0.6645  6.46$  15.78$  16.09$
|194>   Q  0.6645  7.08$  14.29$  15.99$
|195>   Q  -1.3290  7$  15.16$  15.83$
|196>   Q  0.6645  4.36$  16.24$  5.07$
|197>   Q  0.6645  4.36$  14.74$  4.78$
|198>   Q  -1.3290  4.3$  15.55$  4.56$
|199>   Q  0.6645  2.06$  14.89$  7.21$
|200>   Q  0.6645  0.6$  14.34$  7.18$
|201>   Q  -1.3290  1.4$  14.35$  6.99$
|202>   Q  0.6645  1.18$  9.23$  16.42$
|203>   Q  0.6645  1.56$  9.79$  17.82$
|204>   Q  -1.3290  1.55$  9.77$  16.97$
|205>   Q  0.6645  10.6$  1.8$  17.21$
|206>   Q  0.6645  9.69$  3.03$  17.34$
|207>   Q  -1.3290  9.91$  2.26$  17.08$
|208>   Q  0.6645  14.32$  3.99$  18.54$
|209>   Q  0.6645  14$  4.74$  19.76$
|210>   Q  -1.3290  13.87$  4.5$  18.99$
|211>   Q  0.6645  4.7$  12.42$  14.6$
|212>   Q  0.6645  4.74$  11.15$  15.2$
|213>   Q  -1.3290  4.95$  11.92$  15.18$
|214>   Q  0.6645  7.18$  20.89$  9.98$
|215>   Q  0.6645  6.09$  19.94$  9.6$
|216>   Q  -1.3290  6.38$  20.66$  9.88$
|217>   Q  0.6645  6.81$  1.25$  9.74$
|218>   Q  0.6645  7.86$  2.09$  9.16$
|219>   Q  -1.3290  7.4$  1.82$  9.79$
|220>   Q  0.6645  1.97$  12.06$  9.33$
|221>   Q  0.6645  2.09$  12.98$  8.13$
|222>   Q  -1.3290  2.26$  12.34$  8.6$
|223>   Q  0.6645  15.02$  15.11$  7.08$
|224>   Q  0.6645  14.89$  13.56$  7.43$
|225>   Q  -1.3290  14.93$  14.43$  7.59$
|226>   Q  0.6645  7.15$  16.24$  19.69$
|227>   Q  0.6645  7.39$  15.65$  18.37$
|228>   Q  -1.3290  6.97$  16.1$  18.9$
|229>   Q  0.6645  19.34$  9.56$  6.33$
|230>   Q  0.6645  20.36$  10.68$  5.8$
|231>   Q  -1.3290  19.65$  10.19$  5.84$
|232>   Q  0.6645  9.01$  14.65$  15.13$
|233>   Q  0.6645  10.36$  15.07$  14.68$
|234>   Q  -1.3290  9.85$  14.58$  15.11$
|235>   Q  0.6645  4.94$  17.71$  9.29$
|236>   Q  0.6645  5.76$  17.04$  8.26$
|237>   Q  -1.3290  5.38$  17.69$  8.58$
|238>   Q  0.6645  14.41$  14.1$  21.91$
|239>   Q  0.6645  15.08$  12.92$  21.11$
|240>   Q  -1.3290  14.44$  13.42$  21.35$
|241>   Q  0.6645  4.04$  11.23$  8.7$
|242>   Q  0.6645  4.2$  9.83$  8.94$
|243>   Q  -1.3290  4.5$  10.58$  8.85$
|244>   Q  0.6645  18.77$  5.55$  8.62$
|245>   Q  0.6645  18.56$  5.18$  7.24$
|246>   Q  -1.3290  18.81$  5.03$  7.99$
|247>   Q  0.6645  3.32$  3.48$  8.19$
|248>   Q  0.6645  4.64$  4.27$  8.04$
|249>   Q  -1.3290  4.09$  3.65$  7.86$
|250>   Q  0.6645  7.89$  1.88$  16.29$
|251>   Q  0.6645  6.76$  2.88$  16.02$
|252>   Q  -1.3290  7.21$  2.2$  15.9$
|253>   Q  0.6645  2.09$  6.76$  12.52$
|254>   Q  0.6645  2.12$  7.65$  13.79$
|255>   Q  -1.3290  2.3$  6.97$  13.31$
|256>   Q  0.6645  17.53$  2.64$  12.26$
|257>   Q  0.6645  18.65$  2.97$  11.17$
|258>   Q  -1.3290  18.05$  3.11$  11.78$
|259>   Q  0.6645  10.26$  -0.76$  7.73$
|260>   Q  0.6645  11.12$  0.52$  7.92$
|261>   Q  -1.3290  10.38$  0.07$  7.91$
|262>   Q  0.6645  9.43$  4.5$  4.36$
|263>   Q  0.6645  10.29$  5.55$  3.93$
|264>   Q  -1.3290  9.68$  5.04$  3.81$
|265>   Q  0.6645  18.24$  8$  6.58$
|266>   Q  0.6645  19.59$  7.53$  6.89$
|267>   Q  -1.3290  18.92$  7.92$  7.07$
|268>   Q  0.6645  2.14$  16.29$  8.73$
|269>   Q  0.6645  3.11$  16.6$  7.51$
|270>   Q  -1.3290  2.75$  16.12$  8.15$
|271>   Q  0.6645  15$  4.15$  11.28$
|272>   Q  0.6645  16.59$  3.81$  10.87$
|273>   Q  -1.3290  15.72$  4$  10.73$
|274>   Q  0.6645  13$  2.5$  12.16$
|275>   Q  0.6645  12.88$  3.06$  10.7$
|276>   Q  -1.3290  13.07$  3.07$  11.52$
|277>   Q  0.6645  19.92$  6.52$  13.7$
|278>   Q  0.6645  19.37$  7.93$  13.85$
|279>   Q  -1.3290  19.87$  7.34$  13.49$
|280>   Q  0.6645  9.64$  9.15$  1.31$
|281>   Q  0.6645  9.59$  8.95$  -0.2$
|282>   Q  -1.3290  9.95$  8.95$  0.57$
|283>   Q  0.6645  2.59$  5.52$  17.03$
|284>   Q  0.6645  3.17$  6.64$  16.09$
|285>   Q  -1.3290  2.6$  6.26$  16.58$
|286>   Q  0.6645  17.1$  15.52$  2.51$
|287>   Q  0.6645  17.43$  15.04$  1$
|288>   Q  -1.3290  17.18$  15.6$  1.64$
|289>   Q  0.6645  18.75$  7.7$  9.26$
|290>   Q  0.6645  19.11$  7.67$  10.73$
|291>   Q  -1.3290  18.81$  7.36$  9.99$
|292>   Q  0.6645  14.54$  1.24$  13.91$
|293>   Q  0.6645  13.73$  0.44$  12.96$
|294>   Q  -1.3290  14.34$  0.54$  13.53$
|295>   Q  0.6645  0.54$  9.7$  14.03$
|296>   Q  0.6645  -0.15$  8.27$  14.1$
|297>   Q  -1.3290  0.39$  8.86$  14.31$
|298>   Q  0.6645  11.69$  8.63$  3.66$
|299>   Q  0.6645  10.94$  9.89$  3.25$
|300>   Q  -1.3290  11.58$  9.47$  3.52$
|301>   Q  0.6645  11.32$  4.15$  7.91$
|302>   Q  0.6645  12.19$  4.97$  8.9$
|303>   Q  -1.3290  12.03$  4.34$  8.35$
|304>   Q  0.6645  10.02$  15.47$  0.66$
|305>   Q  0.6645  11.28$  15.34$  1.46$
|306>   Q  -1.3290  10.57$  15.76$  1.21$
|307>   Q  0.6645  19.37$  8.7$  18.58$
|308>   Q  0.6645  18.98$  9.19$  17.21$
|309>   Q  -1.3290  19.52$  8.99$  17.82$
|310>   Q  0.6645  8.48$  5.56$  14.35$
|311>   Q  0.6645  9.64$  5.06$  15.2$
|312>   Q  -1.3290  8.94$  5.5$  15.08$
|313>   Q  0.6645  13.87$  9.87$  19.25$
|314>   Q  0.6645  14.57$  8.79$  18.32$
|315>   Q  -1.3290  14.43$  9.58$  18.67$
|316>   Q  0.6645  0.02$  11.91$  11.55$
|317>   Q  0.6645  0.37$  10.67$  10.6$
|318>   Q  -1.3290  0.47$  11.46$  10.96$
|319>   Q  0.6645  9.26$  14.04$  18.88$
|320>   Q  0.6645  9.49$  14.16$  17.43$
|321>   Q  -1.3290  9.33$  14.46$  18.17$
|322>   Q  0.6645  5.4$  10.45$  3.75$
|323>   Q  0.6645  6.51$  11.32$  4.43$
|324>   Q  -1.3290  5.72$  11.16$  4.1$
|325>   Q  0.6645  9.11$  19.56$  11.28$
|326>   Q  0.6645  9.87$  20.48$  10.52$
|327>   Q  -1.3290  9.4$  19.8$  10.55$
|328>   Q  0.6645  7.24$  9.55$  5.54$
|329>   Q  0.6645  7.22$  8.21$  4.78$
|330>   Q  -1.3290  7.48$  8.99$  4.94$
|331>   Q  0.6645  17.85$  6.32$  4.79$
|332>   Q  0.6645  18.92$  5.21$  4.72$
|333>   Q  -1.3290  18.26$  5.61$  5.04$
|334>   Q  0.6645  14.66$  5.97$  14.94$
|335>   Q  0.6645  13.42$  6.76$  14.89$
|336>   Q  -1.3290  13.83$  6.06$  14.97$
|337>   Q  0.6645  12.1$  16.71$  17.2$
|338>   Q  0.6645  12.97$  16.19$  16.03$
|339>   Q  -1.3290  12.83$  16.46$  16.83$
|340>   Q  0.6645  3.86$  10.8$  11.77$
|341>   Q  0.6645  3.53$  9.47$  11$
|342>   Q  -1.3290  3.58$  10$  11.66$
|343>   Q  0.6645  5.07$  15.49$  19.2$
|344>   Q  0.6645  4.29$  14.26$  18.94$
|345>   Q  -1.3290  4.62$  14.84$  19.44$
|346>   Q  0.6645  17.46$  9$  13.63$
|347>   Q  0.6645  17.62$  9.23$  15.14$
|348>   Q  -1.3290  17.74$  8.83$  14.41$
|349>   Q  0.6645  5.51$  2.12$  13.81$
|350>   Q  0.6645  4.95$  2.95$  12.64$
|351>   Q  -1.3290  5.44$  2.37$  13.01$
|352>   Q  0.6645  17.29$  14.23$  7.54$
|353>   Q  0.6645  17.39$  14.47$  9.04$
|354>   Q  -1.3290  17.7$  14.45$  8.27$
|355>   Q  0.6645  12.07$  19.39$  5.02$
|356>   Q  0.6645  11.02$  18.4$  5.07$
|357>   Q  -1.3290  11.44$  19$  4.71$
|358>   Q  0.6645  13.64$  17.14$  8.67$
|359>   Q  0.6645  12.48$  16.49$  7.88$
|360>   Q  -1.3290  12.91$  17.12$  8.21$
|361>   Q  0.6645  18.47$  16.58$  7.68$
|362>   Q  0.6645  17.15$  17.14$  8.22$
|363>   Q  -1.3290  17.89$  17.17$  7.8$
|364>   Q  0.6645  3.59$  4.85$  11.03$
|365>   Q  0.6645  3.32$  4.66$  12.51$
|366>   Q  -1.3290  3.69$  4.52$  11.78$
|367>   Q  0.6645  16.32$  8.59$  4.81$
|368>   Q  0.6645  16.01$  7.38$  5.65$
|369>   Q  -1.3290  16.53$  7.9$  5.28$
|370>   Q  0.6645  8.17$  18.94$  13.43$
|371>   Q  0.6645  7.1$  19.76$  12.66$
|372>   Q  -1.3290  7.86$  19.62$  12.97$
|373>   Q  0.6645  12$  2.71$  5.16$
|374>   Q  0.6645  12.71$  3.65$  6.24$
|375>   Q  -1.3290  12.59$  3.27$  5.47$
|376>   Q  0.6645  5.94$  8.86$  17.5$
|377>   Q  0.6645  7.38$  8.82$  16.91$
|378>   Q  -1.3290  6.68$  8.5$  17.28$
|379>   Q  0.6645  15.02$  17.2$  17.56$
|380>   Q  0.6645  15.22$  18.59$  17.93$
|381>   Q  -1.3290  15.5$  17.85$  17.65$
|382>   Q  0.6645  5.59$  4.65$  11.52$
|383>   Q  0.6645  6.47$  3.72$  10.71$
|384>   Q  -1.3290  6.23$  4.45$  10.98$
|385>   Q  0.6645  18.61$  16.35$  13$
|386>   Q  0.6645  17.84$  16.88$  14.07$
|387>   Q  -1.3290  17.94$  16.41$  13.44$
|388>   Q  0.6645  16.09$  6.8$  0.74$
|389>   Q  0.6645  15.08$  7.23$  1.86$
|390>   Q  -1.3290  15.46$  7.26$  1.1$
|391>   Q  0.6645  9.06$  1.11$  10.87$
|392>   Q  0.6645  10.18$  0.87$  9.85$
|393>   Q  -1.3290  9.85$  0.87$  10.62$
|394>   Q  0.6645  20.17$  8.98$  12.02$
|395>   Q  0.6645  19.52$  10.29$  12.48$
|396>   Q  -1.3290  19.73$  9.68$  11.92$
|397>   Q  0.6645  5.55$  15.02$  10.14$
|398>   Q  0.6645  4.3$  15.3$  9.21$
|399>   Q  -1.3290  4.73$  15.26$  9.96$
|400>   Q  0.6645  4.77$  14.67$  13.52$
|401>   Q  0.6645  3.45$  13.76$  13.22$
|402>   Q  -1.3290  4.07$  14.19$  13.71$
|403>   Q  0.6645  21.54$  13.01$  13.49$
|404>   Q  0.6645  20.1$  12.58$  12.93$
|405>   Q  -1.3290  20.95$  12.53$  13.07$
|406>   Q  0.6645  5.38$  6.73$  8.28$
|407>   Q  0.6645  5.59$  5.72$  9.49$
|408>   Q  -1.3290  5.15$  6.17$  8.9$
|409>   Q  0.6645  11.36$  0.84$  11.92$
|410>   Q  0.6645  11.5$  1.36$  13.32$
|411>   Q  -1.3290  11.77$  0.97$  12.63$
|412>   Q  0.6645  11.03$  14.1$  19.69$
|413>   Q  0.6645  10.82$  13.82$  21.09$
|414>   Q  -1.3290  10.9$  14.33$  20.46$
|415>   Q  0.6645  6.63$  12.22$  0.95$
|416>   Q  0.6645  6.3$  11.63$  2.37$
|417>   Q  -1.3290  6.61$  11.63$  1.58$
|418>   Q  0.6645  10.17$  20.81$  15.64$
|419>   Q  0.6645  9.84$  19.76$  16.85$
|420>   Q  -1.3290  10.23$  20.08$  16.14$
|421>   Q  0.6645  13.02$  2.46$  15.31$
|422>   Q  0.6645  13.53$  3.71$  14.57$
|423>   Q  -1.3290  13.65$  2.97$  14.97$
|424>   Q  0.6645  9.74$  18.64$  14.69$
|425>   Q  0.6645  9.58$  17.4$  13.74$
|426>   Q  -1.3290  9.34$  17.98$  14.33$
|427>   Q  0.6645  4.52$  18.1$  6.9$
|428>   Q  0.6645  3.33$  18.53$  5.83$
|429>   Q  -1.3290  3.86$  17.96$  6.28$
|430>   Q  0.6645  11.95$  17.79$  12.29$
|431>   Q  0.6645  12.46$  18.77$  13.43$
|432>   Q  -1.3290  12.33$  18.5$  12.61$
|433>   Q  0.6645  14.28$  2.19$  4.6$
|434>   Q  0.6645  15.12$  1.81$  3.43$
|435>   Q  -1.3290  14.98$  1.92$  4.26$
|436>   Q  0.6645  16.6$  15.61$  5.11$
|437>   Q  0.6645  17.49$  14.26$  5.07$
|438>   Q  -1.3290  17.22$  15.08$  4.87$
|439>   Q  0.6645  19.87$  9.12$  4.32$
|440>   Q  0.6645  21.11$  9$  3.35$
|441>   Q  -1.3290  20.42$  8.72$  3.82$
|442>   Q  0.6645  4.37$  9.25$  1.99$
|443>   Q  0.6645  5.37$  8.15$  2.27$
|444>   Q  -1.3290  4.91$  8.82$  2.48$
|445>   Q  0.6645  14.12$  4.65$  2.03$
|446>   Q  0.6645  14.66$  4.97$  3.44$
|447>   Q  -1.3290  14.22$  5.12$  2.74$
|448>   Q  0.6645  5.21$  6.65$  14.64$
|449>   Q  0.6645  6.03$  6.89$  15.89$
|450>   Q  -1.3290  5.33$  6.79$  15.47$
|451>   Q  0.6645  5.93$  10.16$  21.9$
|452>   Q  0.6645  4.81$  9.91$  20.96$
|453>   Q  -1.3290  5.59$  9.81$  21.25$
|454>   Q  0.6645  8.36$  19.55$  7.5$
|455>   Q  0.6645  9.33$  19.31$  8.64$
|456>   Q  -1.3290  9.12$  19.4$  7.84$
|457>   Q  0.6645  8.62$  5.22$  17.43$
|458>   Q  0.6645  9.6$  5.12$  18.4$
|459>   Q  -1.3290  8.97$  4.84$  18.04$
|460>   Q  0.6645  2.45$  7.76$  6.1$
|461>   Q  0.6645  0.89$  7.85$  6.15$
|462>   Q  -1.3290  1.69$  8.14$  6.27$
|463>   Q  0.6645  2.51$  10.66$  14.51$
|464>   Q  0.6645  2.04$  10.91$  13.01$
|465>   Q  -1.3290  2.15$  11.07$  13.84$
|466>   Q  0.6645  12.19$  10.2$  21.04$
|467>   Q  0.6645  12.99$  11.63$  21.07$
|468>   Q  -1.3290  12.74$  10.81$  20.82$
|469>   Q  0.6645  15.11$  11.08$  5.8$
|470>   Q  0.6645  15.35$  10.72$  7.32$
|471>   Q  -1.3290  15.17$  11.24$  6.64$
|472>   Q  0.6645  21.65$  8.64$  9.05$
|473>   Q  0.6645  20.51$  9.68$  9.31$
|474>   Q  -1.3290  21.3$  9.38$  9.04$
|475>   Q  0.6645  6.02$  14.01$  20.79$
|476>   Q  0.6645  7.13$  14.54$  21.58$
|477>   Q  -1.3290  6.69$  13.92$  21.24$
|478>   Q  0.6645  5.67$  17.88$  13.41$
|479>   Q  0.6645  5.55$  19.23$  13.87$
|480>   Q  -1.3290  5.49$  18.67$  13.31$
|481>   Q  0.6645  14.21$  10.99$  1.76$
|482>   Q  0.6645  12.97$  10.71$  2.72$
|483>   Q  -1.3290  13.63$  11.16$  2.4$
|484>   Q  0.6645  8.39$  14.52$  4.58$
|485>   Q  0.6645  7.98$  15.92$  4.1$
|486>   Q  -1.3290  8.21$  15.35$  4.68$
|487>   Q  0.6645  19.15$  12.32$  19.08$
|488>   Q  0.6645  17.87$  12.96$  18.58$
|489>   Q  -1.3290  18.48$  12.84$  19.12$
|490>   Q  0.6645  8.56$  10.91$  16.95$
|491>   Q  0.6645  9.63$  9.81$  17.01$
|492>   Q  -1.3290  8.89$  10.19$  17.24$
|493>   Q  0.6645  7.28$  1.75$  7.02$
|494>   Q  0.6645  8.74$  1.29$  7.34$
|495>   Q  -1.3290  8.07$  1.85$  7.28$
|496>   Q  0.6645  1.67$  12.99$  14.27$
|497>   Q  0.6645  1.41$  14.57$  14.68$
|498>   Q  -1.3290  1.31$  13.71$  14.67$
|499>   Q  0.6645  16.38$  14.71$  11.23$
|500>   Q  0.6645  16$  13.25$  11.03$
|501>   Q  -1.3290  16.13$  14.06$  10.77$
|502>   Q  0.6645  7.54$  2.64$  14.01$
|503>   Q  0.6645  7.82$  2.65$  12.5$
|504>   Q  -1.3290  8.05$  2.73$  13.33$
|505>   Q  0.6645  10.32$  18.07$  10.34$
|506>   Q  0.6645  11.48$  17.44$  9.59$
|507>   Q  -1.3290  10.86$  17.46$  10.17$
|508>   Q  0.6645  15.75$  10.32$  0.27$
|509>   Q  0.6645  15.57$  9.06$  0.96$
|510>   Q  -1.3290  15.43$  9.88$  0.85$
|511>   Q  0.6645  15.43$  1.37$  10.39$
|512>   Q  0.6645  15.89$  0.23$  9.53$
|513>   Q  -1.3290  15.42$  0.59$  10.17$
|514>   Q  0.6645  11.49$  4.57$  13.01$
|515>   Q  0.6645  11.95$  5.45$  11.89$
|516>   Q  -1.3290  11.53$  5.27$  12.57$
|517>   Q  0.6645  15.05$  10.73$  3.45$
|518>   Q  0.6645  16.57$  10.62$  3.89$
|519>   Q  -1.3290  15.71$  10.46$  3.95$
|520>   Q  0.6645  10.78$  6.3$  19.94$
|521>   Q  0.6645  11.81$  6.1$  18.68$
|522>   Q  -1.3290  11.08$  6.09$  19.14$
|523>   Q  0.6645  12.42$  19.44$  15.84$
|524>   Q  0.6645  13.93$  19.53$  15.21$
|525>   Q  -1.3290  13.06$  19.57$  15.24$
|526>   Q  0.6645  15.88$  10.71$  19.89$
|527>   Q  0.6645  16.91$  11.79$  19.98$
|528>   Q  -1.3290  16.22$  11.38$  20.26$
|529>   Q  0.6645  15.63$  12.27$  1.69$
|530>   Q  0.6645  17.13$  12.4$  2.13$
|531>   Q  -1.3290  16.51$  12.27$  1.59$
|532>   Q  0.6645  15.91$  19.98$  12.2$
|533>   Q  0.6645  15.33$  20.28$  10.82$
|534>   Q  -1.3290  15.78$  19.82$  11.38$
|535>   Q  0.6645  12.48$  13$  18.7$
|536>   Q  0.6645  11.39$  11.8$  19.11$
|537>   Q  -1.3290  11.7$  12.54$  18.71$
|538>   Q  0.6645  14.98$  17.33$  5.53$
|539>   Q  0.6645  13.77$  16.32$  5.41$
|540>   Q  -1.3290  14.59$  16.6$  5.31$
|541>   Q  0.6645  8.68$  10.4$  3.46$
|542>   Q  0.6645  8.42$  11.09$  2.13$
|543>   Q  -1.3290  8.88$  10.66$  2.69$
|544>   Q  0.6645  13.84$  17.18$  19.39$
|545>   Q  0.6645  13.74$  15.73$  19.24$
|546>   Q  -1.3290  14$  16.41$  19.61$
|547>   Q  0.6645  14.34$  17.45$  12.33$
|548>   Q  0.6645  15.82$  17.01$  12.63$
|549>   Q  -1.3290  15.01$  16.9$  12.44$
|550>   Q  0.6645  2.47$  5.28$  14.38$
|551>   Q  0.6645  2.35$  3.9$  15.08$
|552>   Q  -1.3290  2.49$  4.43$  14.42$
|553>   Q  0.6645  12.06$  15.3$  4.25$
|554>   Q  0.6645  11.15$  16.03$  5.35$
|555>   Q  -1.3290  11.87$  15.71$  5.02$
|556>   Q  0.6645  7.99$  18.33$  3.54$
|557>   Q  0.6645  8.97$  17.68$  2.61$
|558>   Q  -1.3290  8.41$  17.68$  3.19$
|559>   Q  0.6645  15.66$  3.41$  7.14$
|560>   Q  0.6645  15.68$  3.46$  8.6$
|561>   Q  -1.3290  15.73$  3.09$  7.88$
|562>   Q  0.6645  3.76$  17.02$  10.79$
|563>   Q  0.6645  4.3$  18.24$  11.56$
|564>   Q  -1.3290  3.85$  17.85$  10.96$
|565>   Q  0.6645  8.63$  5.01$  2$
|566>   Q  0.6645  8.11$  4.25$  0.68$
|567>   Q  -1.3290  8.21$  4.92$  1.27$
|568>   Q  0.6645  16.42$  4.7$  5.46$
|569>   Q  0.6645  15.22$  3.8$  4.99$
|570>   Q  -1.3290  15.6$  4.47$  5.39$
|571>   Q  0.6645  11.11$  12.13$  5.87$
|572>   Q  0.6645  10.78$  13.32$  4.83$
|573>   Q  -1.3290  10.91$  12.95$  5.6$
|574>   Q  0.6645  9.17$  16.74$  6.31$
|575>   Q  0.6645  9.76$  18.12$  6.79$
|576>   Q  -1.3290  9.76$  17.29$  6.55$
|577>   Q  0.6645  4.49$  11.36$  18.1$
|578>   Q  0.6645  4.21$  12.63$  17.44$
|579>   Q  -1.3290  4.34$  12.16$  18.1$
|580>   Q  0.6645  17.52$  5.53$  17.88$
|581>   Q  0.6645  16.41$  6.24$  18.47$
|582>   Q  -1.3290  17.08$  5.79$  18.51$
|583>   Q  0.6645  5.55$  7.5$  12.25$
|584>   Q  0.6645  4.28$  6.96$  12.78$
|585>   Q  -1.3290  5.09$  7.01$  12.73$
|586>   Q  0.6645  6$  3.96$  17.55$
|587>   Q  0.6645  5.52$  5.09$  16.59$
|588>   Q  -1.3290  5.62$  4.28$  16.87$
|589>   Q  0.6645  8.12$  12.77$  20.43$
|590>   Q  0.6645  8.67$  11.43$  19.86$
|591>   Q  -1.3290  8.71$  12.24$  20.07$
|592>   Q  0.6645  6.66$  12.01$  16.16$
|593>   Q  0.6645  7.41$  12.53$  17.34$
|594>   Q  -1.3290  7.35$  12.31$  16.54$
|595>   Q  0.6645  2.5$  16.94$  15.61$
|596>   Q  0.6645  3.09$  15.74$  14.67$
|597>   Q  -1.3290  2.57$  16.39$  14.91$
|598>   Q  0.6645  12.68$  2.32$  8.03$
|599>   Q  0.6645  13.28$  0.89$  7.69$
|600>   Q  -1.3290  12.73$  1.46$  8.02$
|601>   Q  0.6645  9.93$  16.44$  17.64$
|602>   Q  0.6645  9.97$  17.19$  16.2$
|603>   Q  -1.3290  10.2$  16.95$  17.02$
|604>   Q  0.6645  16.96$  6.89$  14.78$
|605>   Q  0.6645  17.1$  5.64$  15.59$
|606>   Q  -1.3290  16.68$  6.22$  15.2$
|607>   Q  0.6645  18.27$  10.32$  2.36$
|608>   Q  0.6645  19.03$  10.81$  3.68$
|609>   Q  -1.3290  18.37$  10.64$  3.18$
|610>   Q  0.6645  3.65$  9.32$  17.44$
|611>   Q  0.6645  3.99$  8.99$  18.88$
|612>   Q  -1.3290  4.12$  9.35$  18.17$
|613>   Q  0.6645  19.7$  14.49$  7.13$
|614>   Q  0.6645  20.57$  14.81$  5.86$
|615>   Q  -1.3290  20.4$  14.74$  6.72$
|616>   Q  0.6645  4.55$  12.31$  5.16$
|617>   Q  0.6645  3.18$  12.67$  5.85$
|618>   Q  -1.3290  4$  12.75$  5.65$
|619>   Q  0.6645  11.01$  11.5$  0.92$
|620>   Q  0.6645  10.04$  11.93$  -0.12$
|621>   Q  -1.3290  10.61$  12.07$  0.44$
|622>   Q  0.6645  11.91$  15.98$  13.61$
|623>   Q  0.6645  11.33$  15.59$  12.25$
|624>   Q  -1.3290  11.29$  15.94$  13$
|625>   Q  0.6645  14.89$  6.04$  6.46$
|626>   Q  0.6645  13.66$  6.92$  6.81$
|627>   Q  -1.3290  14.5$  6.69$  6.78$
|628>   Q  0.6645  6.35$  7.3$  18.89$
|629>   Q  0.6645  5.37$  6.94$  20.07$
|630>   Q  -1.3290  6.07$  6.87$  19.57$
|631>   Q  0.6645  16.73$  12.07$  6.29$
|632>   Q  0.6645  18.21$  11.91$  6.15$
|633>   Q  -1.3290  17.5$  12.33$  6.16$
|634>   Q  0.6645  4.34$  6.55$  4.88$
|635>   Q  0.6645  4.16$  8.04$  4.35$
|636>   Q  -1.3290  4.22$  7.4$  4.91$
|637>   Q  0.6645  2.68$  8.62$  8.22$
|638>   Q  0.6645  3.33$  7.63$  9.14$
|639>   Q  -1.3290  3.02$  8.37$  8.93$
|640>   Q  0.6645  15.46$  16.26$  9.94$
|641>   Q  0.6645  15.69$  17.72$  10.1$
|642>   Q  -1.3290  15.5$  17.04$  9.67$
|643>   Q  0.6645  17.42$  13.72$  16.49$
|644>   Q  0.6645  16.08$  13.13$  17.12$
|645>   Q  -1.3290  16.92$  13.28$  17.06$
|646>   Q  0.6645  7.44$  9.45$  20.2$
|647>   Q  0.6645  8.38$  9.62$  19.04$
|648>   Q  -1.3290  8.18$  9.58$  19.89$
|649>   Q  0.6645  17.99$  12.28$  13.94$
|650>   Q  0.6645  17.32$  11.83$  12.64$
|651>   Q  -1.3290  17.9$  11.78$  13.24$
|652>   Q  0.6645  12.89$  19$  7.38$
|653>   Q  0.6645  13.16$  20.14$  8.28$
|654>   Q  -1.3290  13$  19.81$  7.55$
|655> *
|656> 
|657>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.630000    9.740000    9.750000
  H     10.700000    9.270000    9.340000
  H     11.900000    9.180000   10.640000
  C     11.230000   11.190000   10.020000
  H     12.060000   11.760000   10.450000
  H     11.090000   11.650000    9.010000
  C      9.950000   11.530000   10.930000
  H      9.030000   11.240000   10.490000
  H     10.010000   12.630000   11.170000
  C     10.030000   10.740000   12.240000
  H     10.290000    9.710000   12.150000
  H      9.110000   10.960000   12.910000
  O     11.070000   11.420000   13.000000
  H     11.200000   10.890000   13.770000
  O     12.780000    9.740000    8.840000
  H     12.450000   10.190000    8.040000
  O     13.150000   13.040000   12.650000
  H     12.450000   12.410000   12.650000
  H     12.980000   13.450000   11.780000
  O      9.440000    7.340000   10.480000
  H      9.080000    7.050000    9.600000
  H      9.180000    6.760000   11.220000
  O      8.890000    6.680000    7.800000
  H      8.030000    6.700000    7.420000
  H      9.100000    7.590000    7.520000
  O     14.210000    8.670000   11.820000
  H     15.180000    8.710000   12.010000
  H     14.350000    8.600000   10.850000
  O      8.530000   12.670000    7.760000
  H      7.730000   13.060000    8.080000
  H      9.210000   13.350000    7.930000
  O     11.880000    6.870000    6.260000
  H     11.860000    6.360000    5.460000
  H     10.990000    7.220000    6.400000
  O      9.980000    8.830000    6.600000
  H     10.730000    9.380000    6.530000
  H      9.400000    8.910000    5.770000
  O      8.410000    8.560000   14.970000
  H      9.200000    9.020000   15.100000
  H      8.750000    7.650000   15.010000
  O      6.270000    7.850000    7.290000
  H      5.720000    7.770000    6.510000
  H      6.640000    8.710000    7.470000
  O     12.140000    6.420000   10.060000
  H     12.890000    6.930000    9.790000
  H     11.320000    6.940000   10.090000
  O      7.040000   10.460000    7.480000
  H      6.190000   10.650000    7.880000
  H      7.740000   11.070000    7.830000
  O     15.650000   11.750000   11.440000
  H     15.630000   11.180000   10.680000
  H     14.830000   11.780000   11.920000
  O      8.470000    5.730000   12.580000
  H      7.710000    5.100000   12.330000
  H      9.320000    5.300000   12.820000
  O      9.260000   15.290000    9.220000
  H      8.670000   15.790000    8.650000
  H      9.680000   16.020000    9.780000
  O      8.170000   12.310000    4.740000
  H      8.800000   12.570000    4.070000
  H      8.480000   12.580000    5.640000
  O     16.870000    8.890000   11.680000
  H     17.590000    9.460000   11.420000
  H     16.970000    8.160000   11.030000
  O      5.480000   13.670000    7.970000
  H      5.130000   13.250000    8.750000
  H      5.080000   13.230000    7.200000
  O      6.940000   15.690000    7.300000
  H      6.330000   14.940000    7.620000
  H      7.110000   15.640000    6.370000
  O     11.440000   14.750000    7.850000
  H     11.380000   14.310000    6.960000
  H     10.580000   15.120000    8.090000
  O     12.400000    8.020000   13.710000
  H     13.170000    8.120000   13.110000
  H     12.010000    7.120000   13.450000
  O      9.620000    4.240000    6.860000
  H      9.290000    5.100000    7.120000
  H      8.990000    3.540000    7.090000
  O     15.450000    9.970000    8.970000
  H     14.500000    9.960000    9.010000
  H     15.720000    9.060000    9.220000
  O     11.130000    9.350000   15.630000
  H     11.640000    8.930000   14.880000
  H     11.690000   10.100000   15.770000
  O     15.080000    7.350000    9.440000
  H     14.920000    7.130000    8.520000
  H     15.280000    6.530000    9.900000
  O      7.140000   14.200000   10.520000
  H      6.990000   13.200000   10.680000
  H      8.080000   14.390000   10.290000
  O      6.370000   11.670000   10.910000
  H      5.970000   11.040000   10.270000
  H      6.520000   11.100000   11.630000
  O     13.070000   13.980000   10.060000
  H     14.000000   13.940000    9.780000
  H     12.520000   14.170000    9.320000
  O     13.530000   15.330000   14.460000
  H     14.250000   15.660000   13.870000
  H     13.360000   14.440000   14.100000
  O      7.460000    8.730000   12.050000
  H      8.060000    8.640000   11.300000
  H      7.940000    8.420000   12.870000
  O     11.600000   12.150000   15.880000
  H     11.400000   12.400000   16.790000
  H     11.030000   12.670000   15.280000
  O     12.230000   10.600000    5.870000
  H     12.110000   10.050000    5.100000
  H     13.110000   10.960000    5.910000
  Q      8.610000    6.780000   19.950000
  Q      8.420000    6.200000   21.260000
  Q      8.830000    6.690000   20.730000
  Q      4.500000   16.230000   16.850000
  Q      5.550000   17.210000   17.570000
  Q      5.100000   16.870000   16.930000
  Q     13.450000   14.800000    2.410000
  Q     13.060000   13.430000    2.970000
  Q     12.950000   14.250000    2.740000
  Q      2.870000   14.570000   16.970000
  Q      3.760000   13.890000   15.800000
  Q      3.600000   14.300000   16.530000
  Q     12.830000   19.990000   10.980000
  Q     13.560000   21.190000   10.510000
  Q     13.160000   20.480000   10.380000
  Q     10.550000    2.690000   15.270000
  Q      9.980000    3.120000   13.950000
  Q     10.590000    3.070000   14.530000
  Q      8.030000    6.150000    4.370000
  Q      6.630000    5.770000    4.150000
  Q      7.210000    6.290000    4.380000
  Q      4.750000    8.860000   14.750000
  Q      3.770000    9.350000   13.730000
  Q      4.080000    9.260000   14.540000
  Q      6.810000   15.340000   12.210000
  Q      7.060000   15.700000   13.780000
  Q      6.650000   15.720000   13.000000
  Q     18.700000   12.660000    8.650000
  Q     20.210000   12.260000    8.310000
  Q     19.510000   12.370000    8.800000
  Q     11.280000    7.560000    0.590000
  Q     10.590000    6.170000    0.410000
  Q     11.250000    6.710000    0.550000
  Q     17.440000   10.930000   16.490000
  Q     16.370000   10.030000   17.160000
  Q     17.080000   10.170000   16.730000
  Q     13.550000   13.540000   16.950000
  Q     13.940000   12.280000   17.580000
  Q     14.000000   13.070000   17.440000
  Q     19.210000   13.960000   15.460000
  Q     18.150000   14.710000   14.500000
  Q     18.530000   14.070000   14.920000
  Q     14.140000    6.130000   17.710000
  Q     14.450000    7.220000   16.750000
  Q     14.450000    6.890000   17.510000
  Q     12.640000    6.210000    3.200000
  Q     11.440000    6.670000    2.460000
  Q     11.890000    6.620000    3.130000
  Q     14.440000   17.350000    3.340000
  Q     14.270000   17.970000    1.990000
  Q     14.540000   17.940000    2.770000
  Q     10.050000   13.230000    1.940000
  Q      9.700000   14.630000    2.460000
  Q      9.730000   13.780000    2.480000
  Q      3.040000   14.070000   11.300000
  Q      2.020000   12.810000   11.360000
  Q      2.700000   13.310000   11.570000
  Q      6.460000   15.780000   16.090000
  Q      7.080000   14.290000   15.990000
  Q      7.000000   15.160000   15.830000
  Q      4.360000   16.240000    5.070000
  Q      4.360000   14.740000    4.780000
  Q      4.300000   15.550000    4.560000
  Q      2.060000   14.890000    7.210000
  Q      0.600000   14.340000    7.180000
  Q      1.400000   14.350000    6.990000
  Q      1.180000    9.230000   16.420000
  Q      1.560000    9.790000   17.820000
  Q      1.550000    9.770000   16.970000
  Q     10.600000    1.800000   17.210000
  Q      9.690000    3.030000   17.340000
  Q      9.910000    2.260000   17.080000
  Q     14.320000    3.990000   18.540000
  Q     14.000000    4.740000   19.760000
  Q     13.870000    4.500000   18.990000
  Q      4.700000   12.420000   14.600000
  Q      4.740000   11.150000   15.200000
  Q      4.950000   11.920000   15.180000
  Q      7.180000   20.890000    9.980000
  Q      6.090000   19.940000    9.600000
  Q      6.380000   20.660000    9.880000
  Q      6.810000    1.250000    9.740000
  Q      7.860000    2.090000    9.160000
  Q      7.400000    1.820000    9.790000
  Q      1.970000   12.060000    9.330000
  Q      2.090000   12.980000    8.130000
  Q      2.260000   12.340000    8.600000
  Q     15.020000   15.110000    7.080000
  Q     14.890000   13.560000    7.430000
  Q     14.930000   14.430000    7.590000
  Q      7.150000   16.240000   19.690000
  Q      7.390000   15.650000   18.370000
  Q      6.970000   16.100000   18.900000
  Q     19.340000    9.560000    6.330000
  Q     20.360000   10.680000    5.800000
  Q     19.650000   10.190000    5.840000
  Q      9.010000   14.650000   15.130000
  Q     10.360000   15.070000   14.680000
  Q      9.850000   14.580000   15.110000
  Q      4.940000   17.710000    9.290000
  Q      5.760000   17.040000    8.260000
  Q      5.380000   17.690000    8.580000
  Q     14.410000   14.100000   21.910000
  Q     15.080000   12.920000   21.110000
  Q     14.440000   13.420000   21.350000
  Q      4.040000   11.230000    8.700000
  Q      4.200000    9.830000    8.940000
  Q      4.500000   10.580000    8.850000
  Q     18.770000    5.550000    8.620000
  Q     18.560000    5.180000    7.240000
  Q     18.810000    5.030000    7.990000
  Q      3.320000    3.480000    8.190000
  Q      4.640000    4.270000    8.040000
  Q      4.090000    3.650000    7.860000
  Q      7.890000    1.880000   16.290000
  Q      6.760000    2.880000   16.020000
  Q      7.210000    2.200000   15.900000
  Q      2.090000    6.760000   12.520000
  Q      2.120000    7.650000   13.790000
  Q      2.300000    6.970000   13.310000
  Q     17.530000    2.640000   12.260000
  Q     18.650000    2.970000   11.170000
  Q     18.050000    3.110000   11.780000
  Q     10.260000   -0.760000    7.730000
  Q     11.120000    0.520000    7.920000
  Q     10.380000    0.070000    7.910000
  Q      9.430000    4.500000    4.360000
  Q     10.290000    5.550000    3.930000
  Q      9.680000    5.040000    3.810000
  Q     18.240000    8.000000    6.580000
  Q     19.590000    7.530000    6.890000
  Q     18.920000    7.920000    7.070000
  Q      2.140000   16.290000    8.730000
  Q      3.110000   16.600000    7.510000
  Q      2.750000   16.120000    8.150000
  Q     15.000000    4.150000   11.280000
  Q     16.590000    3.810000   10.870000
  Q     15.720000    4.000000   10.730000
  Q     13.000000    2.500000   12.160000
  Q     12.880000    3.060000   10.700000
  Q     13.070000    3.070000   11.520000
  Q     19.920000    6.520000   13.700000
  Q     19.370000    7.930000   13.850000
  Q     19.870000    7.340000   13.490000
  Q      9.640000    9.150000    1.310000
  Q      9.590000    8.950000   -0.200000
  Q      9.950000    8.950000    0.570000
  Q      2.590000    5.520000   17.030000
  Q      3.170000    6.640000   16.090000
  Q      2.600000    6.260000   16.580000
  Q     17.100000   15.520000    2.510000
  Q     17.430000   15.040000    1.000000
  Q     17.180000   15.600000    1.640000
  Q     18.750000    7.700000    9.260000
  Q     19.110000    7.670000   10.730000
  Q     18.810000    7.360000    9.990000
  Q     14.540000    1.240000   13.910000
  Q     13.730000    0.440000   12.960000
  Q     14.340000    0.540000   13.530000
  Q      0.540000    9.700000   14.030000
  Q     -0.150000    8.270000   14.100000
  Q      0.390000    8.860000   14.310000
  Q     11.690000    8.630000    3.660000
  Q     10.940000    9.890000    3.250000
  Q     11.580000    9.470000    3.520000
  Q     11.320000    4.150000    7.910000
  Q     12.190000    4.970000    8.900000
  Q     12.030000    4.340000    8.350000
  Q     10.020000   15.470000    0.660000
  Q     11.280000   15.340000    1.460000
  Q     10.570000   15.760000    1.210000
  Q     19.370000    8.700000   18.580000
  Q     18.980000    9.190000   17.210000
  Q     19.520000    8.990000   17.820000
  Q      8.480000    5.560000   14.350000
  Q      9.640000    5.060000   15.200000
  Q      8.940000    5.500000   15.080000
  Q     13.870000    9.870000   19.250000
  Q     14.570000    8.790000   18.320000
  Q     14.430000    9.580000   18.670000
  Q      0.020000   11.910000   11.550000
  Q      0.370000   10.670000   10.600000
  Q      0.470000   11.460000   10.960000
  Q      9.260000   14.040000   18.880000
  Q      9.490000   14.160000   17.430000
  Q      9.330000   14.460000   18.170000
  Q      5.400000   10.450000    3.750000
  Q      6.510000   11.320000    4.430000
  Q      5.720000   11.160000    4.100000
  Q      9.110000   19.560000   11.280000
  Q      9.870000   20.480000   10.520000
  Q      9.400000   19.800000   10.550000
  Q      7.240000    9.550000    5.540000
  Q      7.220000    8.210000    4.780000
  Q      7.480000    8.990000    4.940000
  Q     17.850000    6.320000    4.790000
  Q     18.920000    5.210000    4.720000
  Q     18.260000    5.610000    5.040000
  Q     14.660000    5.970000   14.940000
  Q     13.420000    6.760000   14.890000
  Q     13.830000    6.060000   14.970000
  Q     12.100000   16.710000   17.200000
  Q     12.970000   16.190000   16.030000
  Q     12.830000   16.460000   16.830000
  Q      3.860000   10.800000   11.770000
  Q      3.530000    9.470000   11.000000
  Q      3.580000   10.000000   11.660000
  Q      5.070000   15.490000   19.200000
  Q      4.290000   14.260000   18.940000
  Q      4.620000   14.840000   19.440000
  Q     17.460000    9.000000   13.630000
  Q     17.620000    9.230000   15.140000
  Q     17.740000    8.830000   14.410000
  Q      5.510000    2.120000   13.810000
  Q      4.950000    2.950000   12.640000
  Q      5.440000    2.370000   13.010000
  Q     17.290000   14.230000    7.540000
  Q     17.390000   14.470000    9.040000
  Q     17.700000   14.450000    8.270000
  Q     12.070000   19.390000    5.020000
  Q     11.020000   18.400000    5.070000
  Q     11.440000   19.000000    4.710000
  Q     13.640000   17.140000    8.670000
  Q     12.480000   16.490000    7.880000
  Q     12.910000   17.120000    8.210000
  Q     18.470000   16.580000    7.680000
  Q     17.150000   17.140000    8.220000
  Q     17.890000   17.170000    7.800000
  Q      3.590000    4.850000   11.030000
  Q      3.320000    4.660000   12.510000
  Q      3.690000    4.520000   11.780000
  Q     16.320000    8.590000    4.810000
  Q     16.010000    7.380000    5.650000
  Q     16.530000    7.900000    5.280000
  Q      8.170000   18.940000   13.430000
  Q      7.100000   19.760000   12.660000
  Q      7.860000   19.620000   12.970000
  Q     12.000000    2.710000    5.160000
  Q     12.710000    3.650000    6.240000
  Q     12.590000    3.270000    5.470000
  Q      5.940000    8.860000   17.500000
  Q      7.380000    8.820000   16.910000
  Q      6.680000    8.500000   17.280000
  Q     15.020000   17.200000   17.560000
  Q     15.220000   18.590000   17.930000
  Q     15.500000   17.850000   17.650000
  Q      5.590000    4.650000   11.520000
  Q      6.470000    3.720000   10.710000
  Q      6.230000    4.450000   10.980000
  Q     18.610000   16.350000   13.000000
  Q     17.840000   16.880000   14.070000
  Q     17.940000   16.410000   13.440000
  Q     16.090000    6.800000    0.740000
  Q     15.080000    7.230000    1.860000
  Q     15.460000    7.260000    1.100000
  Q      9.060000    1.110000   10.870000
  Q     10.180000    0.870000    9.850000
  Q      9.850000    0.870000   10.620000
  Q     20.170000    8.980000   12.020000
  Q     19.520000   10.290000   12.480000
  Q     19.730000    9.680000   11.920000
  Q      5.550000   15.020000   10.140000
  Q      4.300000   15.300000    9.210000
  Q      4.730000   15.260000    9.960000
  Q      4.770000   14.670000   13.520000
  Q      3.450000   13.760000   13.220000
  Q      4.070000   14.190000   13.710000
  Q     21.540000   13.010000   13.490000
  Q     20.100000   12.580000   12.930000
  Q     20.950000   12.530000   13.070000
  Q      5.380000    6.730000    8.280000
  Q      5.590000    5.720000    9.490000
  Q      5.150000    6.170000    8.900000
  Q     11.360000    0.840000   11.920000
  Q     11.500000    1.360000   13.320000
  Q     11.770000    0.970000   12.630000
  Q     11.030000   14.100000   19.690000
  Q     10.820000   13.820000   21.090000
  Q     10.900000   14.330000   20.460000
  Q      6.630000   12.220000    0.950000
  Q      6.300000   11.630000    2.370000
  Q      6.610000   11.630000    1.580000
  Q     10.170000   20.810000   15.640000
  Q      9.840000   19.760000   16.850000
  Q     10.230000   20.080000   16.140000
  Q     13.020000    2.460000   15.310000
  Q     13.530000    3.710000   14.570000
  Q     13.650000    2.970000   14.970000
  Q      9.740000   18.640000   14.690000
  Q      9.580000   17.400000   13.740000
  Q      9.340000   17.980000   14.330000
  Q      4.520000   18.100000    6.900000
  Q      3.330000   18.530000    5.830000
  Q      3.860000   17.960000    6.280000
  Q     11.950000   17.790000   12.290000
  Q     12.460000   18.770000   13.430000
  Q     12.330000   18.500000   12.610000
  Q     14.280000    2.190000    4.600000
  Q     15.120000    1.810000    3.430000
  Q     14.980000    1.920000    4.260000
  Q     16.600000   15.610000    5.110000
  Q     17.490000   14.260000    5.070000
  Q     17.220000   15.080000    4.870000
  Q     19.870000    9.120000    4.320000
  Q     21.110000    9.000000    3.350000
  Q     20.420000    8.720000    3.820000
  Q      4.370000    9.250000    1.990000
  Q      5.370000    8.150000    2.270000
  Q      4.910000    8.820000    2.480000
  Q     14.120000    4.650000    2.030000
  Q     14.660000    4.970000    3.440000
  Q     14.220000    5.120000    2.740000
  Q      5.210000    6.650000   14.640000
  Q      6.030000    6.890000   15.890000
  Q      5.330000    6.790000   15.470000
  Q      5.930000   10.160000   21.900000
  Q      4.810000    9.910000   20.960000
  Q      5.590000    9.810000   21.250000
  Q      8.360000   19.550000    7.500000
  Q      9.330000   19.310000    8.640000
  Q      9.120000   19.400000    7.840000
  Q      8.620000    5.220000   17.430000
  Q      9.600000    5.120000   18.400000
  Q      8.970000    4.840000   18.040000
  Q      2.450000    7.760000    6.100000
  Q      0.890000    7.850000    6.150000
  Q      1.690000    8.140000    6.270000
  Q      2.510000   10.660000   14.510000
  Q      2.040000   10.910000   13.010000
  Q      2.150000   11.070000   13.840000
  Q     12.190000   10.200000   21.040000
  Q     12.990000   11.630000   21.070000
  Q     12.740000   10.810000   20.820000
  Q     15.110000   11.080000    5.800000
  Q     15.350000   10.720000    7.320000
  Q     15.170000   11.240000    6.640000
  Q     21.650000    8.640000    9.050000
  Q     20.510000    9.680000    9.310000
  Q     21.300000    9.380000    9.040000
  Q      6.020000   14.010000   20.790000
  Q      7.130000   14.540000   21.580000
  Q      6.690000   13.920000   21.240000
  Q      5.670000   17.880000   13.410000
  Q      5.550000   19.230000   13.870000
  Q      5.490000   18.670000   13.310000
  Q     14.210000   10.990000    1.760000
  Q     12.970000   10.710000    2.720000
  Q     13.630000   11.160000    2.400000
  Q      8.390000   14.520000    4.580000
  Q      7.980000   15.920000    4.100000
  Q      8.210000   15.350000    4.680000
  Q     19.150000   12.320000   19.080000
  Q     17.870000   12.960000   18.580000
  Q     18.480000   12.840000   19.120000
  Q      8.560000   10.910000   16.950000
  Q      9.630000    9.810000   17.010000
  Q      8.890000   10.190000   17.240000
  Q      7.280000    1.750000    7.020000
  Q      8.740000    1.290000    7.340000
  Q      8.070000    1.850000    7.280000
  Q      1.670000   12.990000   14.270000
  Q      1.410000   14.570000   14.680000
  Q      1.310000   13.710000   14.670000
  Q     16.380000   14.710000   11.230000
  Q     16.000000   13.250000   11.030000
  Q     16.130000   14.060000   10.770000
  Q      7.540000    2.640000   14.010000
  Q      7.820000    2.650000   12.500000
  Q      8.050000    2.730000   13.330000
  Q     10.320000   18.070000   10.340000
  Q     11.480000   17.440000    9.590000
  Q     10.860000   17.460000   10.170000
  Q     15.750000   10.320000    0.270000
  Q     15.570000    9.060000    0.960000
  Q     15.430000    9.880000    0.850000
  Q     15.430000    1.370000   10.390000
  Q     15.890000    0.230000    9.530000
  Q     15.420000    0.590000   10.170000
  Q     11.490000    4.570000   13.010000
  Q     11.950000    5.450000   11.890000
  Q     11.530000    5.270000   12.570000
  Q     15.050000   10.730000    3.450000
  Q     16.570000   10.620000    3.890000
  Q     15.710000   10.460000    3.950000
  Q     10.780000    6.300000   19.940000
  Q     11.810000    6.100000   18.680000
  Q     11.080000    6.090000   19.140000
  Q     12.420000   19.440000   15.840000
  Q     13.930000   19.530000   15.210000
  Q     13.060000   19.570000   15.240000
  Q     15.880000   10.710000   19.890000
  Q     16.910000   11.790000   19.980000
  Q     16.220000   11.380000   20.260000
  Q     15.630000   12.270000    1.690000
  Q     17.130000   12.400000    2.130000
  Q     16.510000   12.270000    1.590000
  Q     15.910000   19.980000   12.200000
  Q     15.330000   20.280000   10.820000
  Q     15.780000   19.820000   11.380000
  Q     12.480000   13.000000   18.700000
  Q     11.390000   11.800000   19.110000
  Q     11.700000   12.540000   18.710000
  Q     14.980000   17.330000    5.530000
  Q     13.770000   16.320000    5.410000
  Q     14.590000   16.600000    5.310000
  Q      8.680000   10.400000    3.460000
  Q      8.420000   11.090000    2.130000
  Q      8.880000   10.660000    2.690000
  Q     13.840000   17.180000   19.390000
  Q     13.740000   15.730000   19.240000
  Q     14.000000   16.410000   19.610000
  Q     14.340000   17.450000   12.330000
  Q     15.820000   17.010000   12.630000
  Q     15.010000   16.900000   12.440000
  Q      2.470000    5.280000   14.380000
  Q      2.350000    3.900000   15.080000
  Q      2.490000    4.430000   14.420000
  Q     12.060000   15.300000    4.250000
  Q     11.150000   16.030000    5.350000
  Q     11.870000   15.710000    5.020000
  Q      7.990000   18.330000    3.540000
  Q      8.970000   17.680000    2.610000
  Q      8.410000   17.680000    3.190000
  Q     15.660000    3.410000    7.140000
  Q     15.680000    3.460000    8.600000
  Q     15.730000    3.090000    7.880000
  Q      3.760000   17.020000   10.790000
  Q      4.300000   18.240000   11.560000
  Q      3.850000   17.850000   10.960000
  Q      8.630000    5.010000    2.000000
  Q      8.110000    4.250000    0.680000
  Q      8.210000    4.920000    1.270000
  Q     16.420000    4.700000    5.460000
  Q     15.220000    3.800000    4.990000
  Q     15.600000    4.470000    5.390000
  Q     11.110000   12.130000    5.870000
  Q     10.780000   13.320000    4.830000
  Q     10.910000   12.950000    5.600000
  Q      9.170000   16.740000    6.310000
  Q      9.760000   18.120000    6.790000
  Q      9.760000   17.290000    6.550000
  Q      4.490000   11.360000   18.100000
  Q      4.210000   12.630000   17.440000
  Q      4.340000   12.160000   18.100000
  Q     17.520000    5.530000   17.880000
  Q     16.410000    6.240000   18.470000
  Q     17.080000    5.790000   18.510000
  Q      5.550000    7.500000   12.250000
  Q      4.280000    6.960000   12.780000
  Q      5.090000    7.010000   12.730000
  Q      6.000000    3.960000   17.550000
  Q      5.520000    5.090000   16.590000
  Q      5.620000    4.280000   16.870000
  Q      8.120000   12.770000   20.430000
  Q      8.670000   11.430000   19.860000
  Q      8.710000   12.240000   20.070000
  Q      6.660000   12.010000   16.160000
  Q      7.410000   12.530000   17.340000
  Q      7.350000   12.310000   16.540000
  Q      2.500000   16.940000   15.610000
  Q      3.090000   15.740000   14.670000
  Q      2.570000   16.390000   14.910000
  Q     12.680000    2.320000    8.030000
  Q     13.280000    0.890000    7.690000
  Q     12.730000    1.460000    8.020000
  Q      9.930000   16.440000   17.640000
  Q      9.970000   17.190000   16.200000
  Q     10.200000   16.950000   17.020000
  Q     16.960000    6.890000   14.780000
  Q     17.100000    5.640000   15.590000
  Q     16.680000    6.220000   15.200000
  Q     18.270000   10.320000    2.360000
  Q     19.030000   10.810000    3.680000
  Q     18.370000   10.640000    3.180000
  Q      3.650000    9.320000   17.440000
  Q      3.990000    8.990000   18.880000
  Q      4.120000    9.350000   18.170000
  Q     19.700000   14.490000    7.130000
  Q     20.570000   14.810000    5.860000
  Q     20.400000   14.740000    6.720000
  Q      4.550000   12.310000    5.160000
  Q      3.180000   12.670000    5.850000
  Q      4.000000   12.750000    5.650000
  Q     11.010000   11.500000    0.920000
  Q     10.040000   11.930000   -0.120000
  Q     10.610000   12.070000    0.440000
  Q     11.910000   15.980000   13.610000
  Q     11.330000   15.590000   12.250000
  Q     11.290000   15.940000   13.000000
  Q     14.890000    6.040000    6.460000
  Q     13.660000    6.920000    6.810000
  Q     14.500000    6.690000    6.780000
  Q      6.350000    7.300000   18.890000
  Q      5.370000    6.940000   20.070000
  Q      6.070000    6.870000   19.570000
  Q     16.730000   12.070000    6.290000
  Q     18.210000   11.910000    6.150000
  Q     17.500000   12.330000    6.160000
  Q      4.340000    6.550000    4.880000
  Q      4.160000    8.040000    4.350000
  Q      4.220000    7.400000    4.910000
  Q      2.680000    8.620000    8.220000
  Q      3.330000    7.630000    9.140000
  Q      3.020000    8.370000    8.930000
  Q     15.460000   16.260000    9.940000
  Q     15.690000   17.720000   10.100000
  Q     15.500000   17.040000    9.670000
  Q     17.420000   13.720000   16.490000
  Q     16.080000   13.130000   17.120000
  Q     16.920000   13.280000   17.060000
  Q      7.440000    9.450000   20.200000
  Q      8.380000    9.620000   19.040000
  Q      8.180000    9.580000   19.890000
  Q     17.990000   12.280000   13.940000
  Q     17.320000   11.830000   12.640000
  Q     17.900000   11.780000   13.240000
  Q     12.890000   19.000000    7.380000
  Q     13.160000   20.140000    8.280000
  Q     13.000000   19.810000    7.550000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.977515   18.405933   18.424830
   1 H     1.0000    0     1.008   20.220070   17.517761   17.650042
   2 H     1.0000    0     1.008   22.487741   17.347686   20.106686
   3 C     6.0000    0    12.011   21.221624   21.146035   18.935056
   4 H     1.0000    0     1.008   22.790097   22.223179   19.747638
   5 H     1.0000    0     1.008   20.957063   22.015309   17.026432
   6 C     6.0000    0    12.011   18.802775   21.788542   20.654707
   7 H     1.0000    0     1.008   17.064227   21.240522   19.823227
   8 H     1.0000    0     1.008   18.916159   23.867241   21.108241
   9 C     6.0000    0    12.011   18.953953   20.295659   23.130248
  10 H     1.0000    0     1.008   19.445282   18.349241   22.960173
  11 H     1.0000    0     1.008   17.215405   20.711398   24.396364
  12 O     8.0000    0    15.999   20.919268   21.580672   24.566440
  13 H     1.0000    0     1.008   21.164933   20.579118   26.021529
  14 O     8.0000    0    15.999   24.150700   18.405933   16.705179
  15 H     1.0000    0     1.008   23.527090   19.256309   15.193398
  16 O     8.0000    0    15.999   24.849899   24.642029   23.905036
  17 H     1.0000    0     1.008   23.527090   23.451501   23.905036
  18 H     1.0000    0     1.008   24.528645   25.416817   22.260974
  19 O     8.0000    0    15.999   17.839015   13.870590   19.804330
  20 H     1.0000    0     1.008   17.158713   13.322569   18.141371
  21 H     1.0000    0     1.008   17.347686   12.774549   21.202727
  22 O     8.0000    0    15.999   16.799665   12.623371   14.739864
  23 H     1.0000    0     1.008   15.174501   12.661165   14.021768
  24 H     1.0000    0     1.008   17.196508   14.343021   14.210741
  25 O     8.0000    0    15.999   26.853008   16.383926   22.336563
  26 H     1.0000    0     1.008   28.686043   16.459515   22.695611
  27 H     1.0000    0     1.008   27.117570   16.251645   20.503529
  28 O     8.0000    0    15.999   16.119364   23.942830   14.664275
  29 H     1.0000    0     1.008   14.607583   24.679823   15.268987
  30 H     1.0000    0     1.008   17.404378   25.227844   14.985528
  31 O     8.0000    0    15.999   22.449946   12.982419   11.829686
  32 H     1.0000    0     1.008   22.412152   12.018658   10.317905
  33 H     1.0000    0     1.008   20.768090   13.643823   12.094247
  34 O     8.0000    0    15.999   18.859467   16.686282   12.472192
  35 H     1.0000    0     1.008   20.276761   17.725631   12.339912
  36 H     1.0000    0     1.008   17.763426   16.837460   10.903720
  37 O     8.0000    0    15.999   15.892597   16.176056   28.289200
  38 H     1.0000    0     1.008   17.385480   17.045330   28.534865
  39 H     1.0000    0     1.008   16.535104   14.456405   28.364789
  40 O     8.0000    0    15.999   11.848583   14.834350   13.776104
  41 H     1.0000    0     1.008   10.809233   14.683172   12.302117
  42 H     1.0000    0     1.008   12.547782   16.459515   14.116254
  43 O     8.0000    0    15.999   22.941275   12.132042   19.010645
  44 H     1.0000    0     1.008   24.358570   13.095802   18.500419
  45 H     1.0000    0     1.008   21.391700   13.114699   19.067337
  46 O     8.0000    0    15.999   13.303672   19.766535   14.135151
  47 H     1.0000    0     1.008   11.697405   20.125583   14.891042
  48 H     1.0000    0     1.008   14.626480   20.919268   14.796556
  49 O     8.0000    0    15.999   29.574214   22.204282   21.618467
  50 H     1.0000    0     1.008   29.536419   21.127138   20.182275
  51 H     1.0000    0     1.008   28.024639   22.260974   22.525536
  52 O     8.0000    0    15.999   16.005980   10.828131   23.772755
  53 H     1.0000    0     1.008   14.569788    9.637603   23.300323
  54 H     1.0000    0     1.008   17.612248   10.015549   24.226289
  55 O     8.0000    0    15.999   17.498864   28.893913   17.423275
  56 H     1.0000    0     1.008   16.383926   29.838776   16.346131
  57 H     1.0000    0     1.008   18.292549   30.273413   18.481522
  58 O     8.0000    0    15.999   15.439063   23.262529    8.957302
  59 H     1.0000    0     1.008   16.629590   23.753858    7.691185
  60 H     1.0000    0     1.008   16.024878   23.772755   10.658055
  61 O     8.0000    0    15.999   31.879680   16.799665   22.072001
  62 H     1.0000    0     1.008   33.240283   17.876809   21.580672
  63 H     1.0000    0     1.008   32.068652   15.420165   20.843679
  64 O     8.0000    0    15.999   10.355699   25.832556   15.061117
  65 H     1.0000    0     1.008    9.694295   25.038871   16.535104
  66 H     1.0000    0     1.008    9.599809   25.001077   13.606028
  67 O     8.0000    0    15.999   13.114699   29.649803   13.795001
  68 H     1.0000    0     1.008   11.961966   28.232508   14.399713
  69 H     1.0000    0     1.008   13.435953   29.555317   12.037555
  70 O     8.0000    0    15.999   21.618467   27.873460   14.834350
  71 H     1.0000    0     1.008   21.505083   27.041981   13.152494
  72 H     1.0000    0     1.008   19.993302   28.572659   15.287884
  73 O     8.0000    0    15.999   23.432604   15.155604   25.908145
  74 H     1.0000    0     1.008   24.887693   15.344576   24.774310
  75 H     1.0000    0     1.008   22.695611   13.454850   25.416817
  76 O     8.0000    0    15.999   18.179165    8.012439   12.963521
  77 H     1.0000    0     1.008   17.555556    9.637603   13.454850
  78 H     1.0000    0     1.008   16.988638    6.689631   13.398158
  79 O     8.0000    0    15.999   29.196269   18.840570   16.950843
  80 H     1.0000    0     1.008   27.401029   18.821672   17.026432
  81 H     1.0000    0     1.008   29.706495   17.120919   17.423275
  82 O     8.0000    0    15.999   21.032652   17.668939   29.536419
  83 H     1.0000    0     1.008   21.996412   16.875254   28.119125
  84 H     1.0000    0     1.008   22.090899   19.086234   29.800981
  85 O     8.0000    0    15.999   28.497070   13.889487   17.839015
  86 H     1.0000    0     1.008   28.194714   13.473747   16.100467
  87 H     1.0000    0     1.008   28.875015   12.339912   18.708289
  88 O     8.0000    0    15.999   13.492645   26.834111   19.879919
  89 H     1.0000    0     1.008   13.209186   24.944385   20.182275
  90 H     1.0000    0     1.008   15.268987   27.193159   19.445282
  91 O     8.0000    0    15.999   12.037555   22.053104   20.616912
  92 H     1.0000    0     1.008   11.281665   20.862577   19.407487
  93 H     1.0000    0     1.008   12.321014   20.975960   21.977515
  94 O     8.0000    0    15.999   24.698721   26.418371   19.010645
  95 H     1.0000    0     1.008   26.456166   26.342782   18.481522
  96 H     1.0000    0     1.008   23.659371   26.777419   17.612248
  97 O     8.0000    0    15.999   25.567995   28.969502   27.325440
  98 H     1.0000    0     1.008   26.928597   29.593111   26.210501
  99 H     1.0000    0     1.008   25.246741   27.287645   26.645138
 100 O     8.0000    0    15.999   14.097357   16.497309   22.771200
 101 H     1.0000    0     1.008   15.231193   16.327234   21.353905
 102 H     1.0000    0     1.008   15.004426   15.911494   24.320775
 103 O     8.0000    0    15.999   21.920823   22.960173   30.008851
 104 H     1.0000    0     1.008   21.542878   23.432604   31.728502
 105 H     1.0000    0     1.008   20.843679   23.942830   28.875015
 106 O     8.0000    0    15.999   23.111351   20.031097   11.092692
 107 H     1.0000    0     1.008   22.884583   18.991748    9.637603
 108 H     1.0000    0     1.008   24.774310   20.711398   11.168281
 109 Q     0.6645    0     0.000   16.270542   12.812343   37.700036
 110 Q     0.6645    0     0.000   15.911494   11.716302   40.175578
 111 Q    -1.3290    0     0.000   16.686282   12.642268   39.174023
 112 Q     0.6645    0     0.000    8.503768   30.670255   31.841885
 113 Q     0.6645    0     0.000   10.487980   32.522187   33.202488
 114 Q    -1.3290    0     0.000    9.637603   31.879680   31.993063
 115 Q     0.6645    0     0.000   25.416817   27.967947    4.554240
 116 Q     0.6645    0     0.000   24.679823   25.379022    5.612487
 117 Q    -1.3290    0     0.000   24.471953   26.928597    5.177850
 118 Q     0.6645    0     0.000    5.423514   27.533310   32.068652
 119 Q     0.6645    0     0.000    7.105370   26.248296   29.857673
 120 Q    -1.3290    0     0.000    6.803014   27.023084   31.237173
 121 Q     0.6645    0     0.000   24.245186   37.775625   20.749193
 122 Q     0.6645    0     0.000   25.624686   40.043297   19.861022
 123 Q    -1.3290    0     0.000   24.868796   38.701591   19.615357
 124 Q     0.6645    0     0.000   19.936611    5.083363   28.856118
 125 Q     0.6645    0     0.000   18.859467    5.895946   26.361680
 126 Q    -1.3290    0     0.000   20.012200    5.801459   27.457721
 127 Q     0.6645    0     0.000   15.174501   11.621816    8.258103
 128 Q     0.6645    0     0.000   12.528884   10.903720    7.842363
 129 Q    -1.3290    0     0.000   13.624925   11.886377    8.277000
 130 Q     0.6645    0     0.000    8.976199   16.742974   27.873460
 131 Q     0.6645    0     0.000    7.124268   17.668939   25.945940
 132 Q    -1.3290    0     0.000    7.710083   17.498864   27.476618
 133 Q     0.6645    0     0.000   12.869035   28.988399   23.073556
 134 Q     0.6645    0     0.000   13.341467   29.668700   26.040426
 135 Q    -1.3290    0     0.000   12.566679   29.706495   24.566440
 136 Q     0.6645    0     0.000   35.337879   23.923933   16.346131
 137 Q     0.6645    0     0.000   38.191365   23.168042   15.703624
 138 Q    -1.3290    0     0.000   36.868557   23.375912   16.629590
 139 Q     0.6645    0     0.000   21.316111   14.286330    1.114938
 140 Q     0.6645    0     0.000   20.012200   11.659610    0.774788
 141 Q    -1.3290    0     0.000   21.259419   12.680062    1.039349
 142 Q     0.6645    0     0.000   32.956824   20.654707   31.161584
 143 Q     0.6645    0     0.000   30.934817   18.953953   32.427700
 144 Q    -1.3290    0     0.000   32.276522   19.218515   31.615118
 145 Q     0.6645    0     0.000   25.605789   25.586892   32.030858
 146 Q     0.6645    0     0.000   26.342782   23.205837   33.221385
 147 Q    -1.3290    0     0.000   26.456166   24.698721   32.956824
 148 Q     0.6645    0     0.000   36.301639   26.380577   29.215166
 149 Q     0.6645    0     0.000   34.298529   27.797871   27.401029
 150 Q    -1.3290    0     0.000   35.016625   26.588447   28.194714
 151 Q     0.6645    0     0.000   26.720728   11.584021   33.467050
 152 Q     0.6645    0     0.000   27.306543   13.643823   31.652913
 153 Q    -1.3290    0     0.000   27.306543   13.020213   33.089105
 154 Q     0.6645    0     0.000   23.886138   11.735199    6.047124
 155 Q     0.6645    0     0.000   21.618467   12.604473    4.648726
 156 Q    -1.3290    0     0.000   22.468844   12.509987    5.914843
 157 Q     0.6645    0     0.000   27.287645   32.786748    6.311685
 158 Q     0.6645    0     0.000   26.966392   33.958379    3.760555
 159 Q    -1.3290    0     0.000   27.476618   33.901687    5.234541
 160 Q     0.6645    0     0.000   18.991748   25.001077    3.666069
 161 Q     0.6645    0     0.000   18.330343   27.646693    4.648726
 162 Q    -1.3290    0     0.000   18.387035   26.040426    4.686521
 163 Q     0.6645    0     0.000    5.744767   26.588447   21.353905
 164 Q     0.6645    0     0.000    3.817247   24.207392   21.467289
 165 Q    -1.3290    0     0.000    5.102261   25.152255   21.864131
 166 Q     0.6645    0     0.000   12.207631   29.819878   30.405693
 167 Q     0.6645    0     0.000   13.379261   27.004186   30.216721
 168 Q    -1.3290    0     0.000   13.228083   28.648248   29.914365
 169 Q     0.6645    0     0.000    8.239206   30.689152    9.580911
 170 Q     0.6645    0     0.000    8.239206   27.854563    9.032891
 171 Q    -1.3290    0     0.000    8.125822   29.385241    8.617151
 172 Q     0.6645    0     0.000    3.892836   28.138022   13.624925
 173 Q     0.6645    0     0.000    1.133836   27.098673   13.568234
 174 Q    -1.3290    0     0.000    2.645617   27.117570   13.209186
 175 Q     0.6645    0     0.000    2.229877   17.442172   31.029303
 176 Q     0.6645    0     0.000    2.947973   18.500419   33.674920
 177 Q    -1.3290    0     0.000    2.929076   18.462624   32.068652
 178 Q     0.6645    0     0.000   20.031097    3.401507   32.522187
 179 Q     0.6645    0     0.000   18.311446    5.725870   32.767851
 180 Q    -1.3290    0     0.000   18.727186    4.270781   32.276522
 181 Q     0.6645    0     0.000   27.060878    7.540007   35.035523
 182 Q     0.6645    0     0.000   26.456166    8.957302   37.340988
 183 Q    -1.3290    0     0.000   26.210501    8.503768   35.885899
 184 Q     0.6645    0     0.000    8.881713   23.470399   27.590002
 185 Q     0.6645    0     0.000    8.957302   21.070446   28.723837
 186 Q    -1.3290    0     0.000    9.354144   22.525536   28.686043
 187 Q     0.6645    0     0.000   13.568234   39.476379   18.859467
 188 Q     0.6645    0     0.000   11.508432   37.681139   18.141371
 189 Q    -1.3290    0     0.000   12.056453   39.041742   18.670494
 190 Q     0.6645    0     0.000   12.869035    2.362158   18.405933
 191 Q     0.6645    0     0.000   14.853247    3.949528   17.309891
 192 Q    -1.3290    0     0.000   13.983973    3.439302   18.500419
 193 Q     0.6645    0     0.000    3.722760   22.790097   17.631145
 194 Q     0.6645    0     0.000    3.949528   24.528645   15.363473
 195 Q    -1.3290    0     0.000    4.270781   23.319220   16.251645
 196 Q     0.6645    0     0.000   28.383687   28.553762   13.379261
 197 Q     0.6645    0     0.000   28.138022   25.624686   14.040665
 198 Q    -1.3290    0     0.000   28.213611   27.268748   14.343021
 199 Q     0.6645    0     0.000   13.511542   30.689152   37.208708
 200 Q     0.6645    0     0.000   13.965076   29.574214   34.714269
 201 Q    -1.3290    0     0.000   13.171391   30.424591   35.715824
 202 Q     0.6645    0     0.000   36.547303   18.065782   11.961966
 203 Q     0.6645    0     0.000   38.474824   20.182275   10.960412
 204 Q    -1.3290    0     0.000   37.133119   19.256309   11.036001
 205 Q     0.6645    0     0.000   17.026432   27.684488   28.591556
 206 Q     0.6645    0     0.000   19.577563   28.478173   27.741180
 207 Q    -1.3290    0     0.000   18.613802   27.552207   28.553762
 208 Q     0.6645    0     0.000    9.335247   33.467050   17.555556
 209 Q     0.6645    0     0.000   10.884823   32.200933   15.609138
 210 Q    -1.3290    0     0.000   10.166727   33.429255   16.213850
 211 Q     0.6645    0     0.000   27.230954   26.645138   41.403900
 212 Q     0.6645    0     0.000   28.497070   24.415262   39.892119
 213 Q    -1.3290    0     0.000   27.287645   25.360125   40.345653
 214 Q     0.6645    0     0.000    7.634494   21.221624   16.440617
 215 Q     0.6645    0     0.000    7.936850   18.576008   16.894152
 216 Q    -1.3290    0     0.000    8.503768   19.993302   16.724076
 217 Q     0.6645    0     0.000   35.470160   10.487980   16.289439
 218 Q     0.6645    0     0.000   35.073317    9.788781   13.681617
 219 Q    -1.3290    0     0.000   35.545749    9.505322   15.098912
 220 Q     0.6645    0     0.000    6.273891    6.576247   15.476857
 221 Q     0.6645    0     0.000    8.768329    8.069131   15.193398
 222 Q    -1.3290    0     0.000    7.728980    6.897500   14.853247
 223 Q     0.6645    0     0.000   14.909939    3.552685   30.783639
 224 Q     0.6645    0     0.000   12.774549    5.442411   30.273413
 225 Q    -1.3290    0     0.000   13.624925    4.157397   30.046646
 226 Q     0.6645    0     0.000    3.949528   12.774549   23.659371
 227 Q     0.6645    0     0.000    4.006219   14.456405   26.059323
 228 Q    -1.3290    0     0.000    4.346370   13.171391   25.152255
 229 Q     0.6645    0     0.000   33.126899    4.988877   23.168042
 230 Q     0.6645    0     0.000   35.243392    5.612487   21.108241
 231 Q    -1.3290    0     0.000   34.109557    5.877048   22.260974
 232 Q     0.6645    0     0.000   19.388590   -1.436192   14.607583
 233 Q     0.6645    0     0.000   21.013755    0.982658   14.966631
 234 Q    -1.3290    0     0.000   19.615357    0.132281   14.947734
 235 Q     0.6645    0     0.000   17.820117    8.503768    8.239206
 236 Q     0.6645    0     0.000   19.445282   10.487980    7.426624
 237 Q    -1.3290    0     0.000   18.292549    9.524220    7.199857
 238 Q     0.6645    0     0.000   34.468605   15.117809   12.434398
 239 Q     0.6645    0     0.000   37.019735   14.229638   13.020213
 240 Q    -1.3290    0     0.000   35.753618   14.966631   13.360364
 241 Q     0.6645    0     0.000    4.044014   30.783639   16.497309
 242 Q     0.6645    0     0.000    5.877048   31.369454   14.191843
 243 Q    -1.3290    0     0.000    5.196747   30.462385   15.401268
 244 Q     0.6645    0     0.000   28.345892    7.842363   21.316111
 245 Q     0.6645    0     0.000   31.350557    7.199857   20.541323
 246 Q    -1.3290    0     0.000   29.706495    7.558905   20.276761
 247 Q     0.6645    0     0.000   24.566440    4.724315   22.979070
 248 Q     0.6645    0     0.000   24.339673    5.782562   20.220070
 249 Q    -1.3290    0     0.000   24.698721    5.801459   21.769645
 250 Q     0.6645    0     0.000   37.643345   12.321014   25.889248
 251 Q     0.6645    0     0.000   36.603995   14.985528   26.172707
 252 Q    -1.3290    0     0.000   37.548858   13.870590   25.492406
 253 Q     0.6645    0     0.000   18.216960   17.290994    2.475541
 254 Q     0.6645    0     0.000   18.122474   16.913049   -0.377945
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 491 Q     0.6645    0     0.000   31.312762   20.068892    7.351035
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 493 Q     0.6645    0     0.000   20.371248   11.905275   37.681139
 494 Q     0.6645    0     0.000   22.317666   11.527329   35.300084
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 496 Q     0.6645    0     0.000   23.470399   36.736276   29.933262
 497 Q     0.6645    0     0.000   26.323885   36.906351   28.742734
 498 Q    -1.3290    0     0.000   24.679823   36.981940   28.799426
 499 Q     0.6645    0     0.000   30.008851   20.238967   37.586653
 500 Q     0.6645    0     0.000   31.955269   22.279871   37.756728
 501 Q    -1.3290    0     0.000   30.651358   21.505083   38.285851
 502 Q     0.6645    0     0.000   29.536419   23.186940    3.193637
 503 Q     0.6645    0     0.000   32.371009   23.432604    4.025117
 504 Q    -1.3290    0     0.000   31.199378   23.186940    3.004665
 505 Q     0.6645    0     0.000   30.065543   37.756728   23.054659
 506 Q     0.6645    0     0.000   28.969502   38.323646   20.446837
 507 Q    -1.3290    0     0.000   29.819878   37.454372   21.505083
 508 Q     0.6645    0     0.000   23.583782   24.566440   35.337879
 509 Q     0.6645    0     0.000   21.523981   22.298768   36.112666
 510 Q    -1.3290    0     0.000   22.109796   23.697166   35.356776
 511 Q     0.6645    0     0.000   28.308097   32.748954   10.450186
 512 Q     0.6645    0     0.000   26.021529   30.840331   10.223418
 513 Q    -1.3290    0     0.000   27.571104   31.369454   10.034446
 514 Q     0.6645    0     0.000   16.402823   19.653152    6.538452
 515 Q     0.6645    0     0.000   15.911494   20.957063    4.025117
 516 Q    -1.3290    0     0.000   16.780768   20.144481    5.083363
 517 Q     0.6645    0     0.000   26.153810   32.465495   36.641790
 518 Q     0.6645    0     0.000   25.964837   29.725392   36.358331
 519 Q    -1.3290    0     0.000   26.456166   31.010406   37.057529
 520 Q     0.6645    0     0.000   27.098673   32.975721   23.300323
 521 Q     0.6645    0     0.000   29.895467   32.144242   23.867241
 522 Q    -1.3290    0     0.000   28.364789   31.936372   23.508193
 523 Q     0.6645    0     0.000    4.667624    9.977754   27.174262
 524 Q     0.6645    0     0.000    4.440856    7.369932   28.497070
 525 Q    -1.3290    0     0.000    4.705418    8.371487   27.249851
 526 Q     0.6645    0     0.000   22.790097   28.912810    8.031336
 527 Q     0.6645    0     0.000   21.070446   30.292310   10.110035
 528 Q    -1.3290    0     0.000   22.431049   29.687598    9.486425
 529 Q     0.6645    0     0.000   15.098912   34.638680    6.689631
 530 Q     0.6645    0     0.000   16.950843   33.410358    4.932185
 531 Q    -1.3290    0     0.000   15.892597   33.410358    6.028226
 532 Q     0.6645    0     0.000   29.593111    6.443966   13.492645
 533 Q     0.6645    0     0.000   29.630906    6.538452   16.251645
 534 Q    -1.3290    0     0.000   29.725392    5.839254   14.891042
 535 Q     0.6645    0     0.000    7.105370   32.163139   20.390145
 536 Q     0.6645    0     0.000    8.125822   34.468605   21.845234
 537 Q    -1.3290    0     0.000    7.275446   33.731611   20.711398
 538 Q     0.6645    0     0.000   16.308337    9.467528    3.779452
 539 Q     0.6645    0     0.000   15.325679    8.031336    1.285014
 540 Q    -1.3290    0     0.000   15.514652    9.297453    2.399952
 541 Q     0.6645    0     0.000   31.029303    8.881713   10.317905
 542 Q     0.6645    0     0.000   28.761632    7.180959    9.429733
 543 Q    -1.3290    0     0.000   29.479728    8.447076   10.185624
 544 Q     0.6645    0     0.000   20.994857   22.922378   11.092692
 545 Q     0.6645    0     0.000   20.371248   25.171152    9.127377
 546 Q    -1.3290    0     0.000   20.616912   24.471953   10.582466
 547 Q     0.6645    0     0.000   17.328789   31.634015   11.924172
 548 Q     0.6645    0     0.000   18.443727   34.241838   12.831240
 549 Q    -1.3290    0     0.000   18.443727   32.673365   12.377706
 550 Q     0.6645    0     0.000    8.484870   21.467289   34.204043
 551 Q     0.6645    0     0.000    7.955747   23.867241   32.956824
 552 Q    -1.3290    0     0.000    8.201411   22.979070   34.204043
 553 Q     0.6645    0     0.000   33.108002   10.450186   33.788303
 554 Q     0.6645    0     0.000   31.010406   11.791891   34.903242
 555 Q    -1.3290    0     0.000   32.276522   10.941514   34.978831
 556 Q     0.6645    0     0.000   10.487980   14.172946   23.149145
 557 Q     0.6645    0     0.000    8.088028   13.152494   24.150700
 558 Q    -1.3290    0     0.000    9.618706   13.246980   24.056214
 559 Q     0.6645    0     0.000   11.338357    7.483315   33.164694
 560 Q     0.6645    0     0.000   10.431288    9.618706   31.350557
 561 Q    -1.3290    0     0.000   10.620261    8.088028   31.879680
 562 Q     0.6645    0     0.000   15.344576   24.131803   38.607105
 563 Q     0.6645    0     0.000   16.383926   21.599570   37.529961
 564 Q    -1.3290    0     0.000   16.459515   23.130248   37.926804
 565 Q     0.6645    0     0.000   12.585576   22.695611   30.537974
 566 Q     0.6645    0     0.000   14.002871   23.678268   32.767851
 567 Q    -1.3290    0     0.000   13.889487   23.262529   31.256070
 568 Q     0.6645    0     0.000    4.724315   32.011961   29.498625
 569 Q     0.6645    0     0.000    5.839254   29.744289   27.722282
 570 Q    -1.3290    0     0.000    4.856596   30.972611   28.175817
 571 Q     0.6645    0     0.000   23.961727    4.384165   15.174501
 572 Q     0.6645    0     0.000   25.095563    1.681856   14.531994
 573 Q    -1.3290    0     0.000   24.056214    2.759000   15.155604
 574 Q     0.6645    0     0.000   18.764981   31.067098   33.334769
 575 Q     0.6645    0     0.000   18.840570   32.484392   30.613563
 576 Q    -1.3290    0     0.000   19.275207   32.030858   32.163139
 577 Q     0.6645    0     0.000   32.049755   13.020213   27.930152
 578 Q     0.6645    0     0.000   32.314317   10.658055   29.460830
 579 Q    -1.3290    0     0.000   31.520632   11.754097   28.723837
 580 Q     0.6645    0     0.000   34.525296   19.501974    4.459754
 581 Q     0.6645    0     0.000   35.961488   20.427940    6.954192
 582 Q    -1.3290    0     0.000   34.714269   20.106686    6.009329
 583 Q     0.6645    0     0.000    6.897500   17.612248   32.956824
 584 Q     0.6645    0     0.000    7.540007   16.988638   35.678029
 585 Q    -1.3290    0     0.000    7.785672   17.668939   34.336324
 586 Q     0.6645    0     0.000   37.227605   27.382132   13.473747
 587 Q     0.6645    0     0.000   38.871667   27.986844   11.073795
 588 Q    -1.3290    0     0.000   38.550413   27.854563   12.698960
 589 Q     0.6645    0     0.000    8.598254   23.262529    9.750987
 590 Q     0.6645    0     0.000    6.009329   23.942830   11.054898
 591 Q    -1.3290    0     0.000    7.558905   24.094008   10.676953
 592 Q     0.6645    0     0.000   20.805885   21.731851    1.738548
 593 Q     0.6645    0     0.000   18.972850   22.544433   -0.226767
 594 Q    -1.3290    0     0.000   20.049994   22.808994    0.831479
 595 Q     0.6645    0     0.000   22.506638   30.197824   25.719173
 596 Q     0.6645    0     0.000   21.410597   29.460830   23.149145
 597 Q    -1.3290    0     0.000   21.335008   30.122235   24.566440
 598 Q     0.6645    0     0.000   28.138022   11.413946   12.207631
 599 Q     0.6645    0     0.000   25.813659   13.076905   12.869035
 600 Q    -1.3290    0     0.000   27.401029   12.642268   12.812343
 601 Q     0.6645    0     0.000   11.999761   13.795001   35.696927
 602 Q     0.6645    0     0.000   10.147829   13.114699   37.926804
 603 Q    -1.3290    0     0.000   11.470638   12.982419   36.981940
 604 Q     0.6645    0     0.000   31.615118   22.808994   11.886377
 605 Q     0.6645    0     0.000   34.411913   22.506638   11.621816
 606 Q    -1.3290    0     0.000   33.070207   23.300323   11.640713
 607 Q     0.6645    0     0.000    8.201411   12.377706    9.221864
 608 Q     0.6645    0     0.000    7.861261   15.193398    8.220309
 609 Q    -1.3290    0     0.000    7.974644   13.983973    9.278555
 610 Q     0.6645    0     0.000    5.064466   16.289439   15.533549
 611 Q     0.6645    0     0.000    6.292788   14.418610   17.272097
 612 Q    -1.3290    0     0.000    5.706973   15.817008   16.875254
 613 Q     0.6645    0     0.000   29.215166   30.726947   18.783878
 614 Q     0.6645    0     0.000   29.649803   33.485947   19.086234
 615 Q    -1.3290    0     0.000   29.290755   32.200933   18.273652
 616 Q     0.6645    0     0.000   32.919029   25.927043   31.161584
 617 Q     0.6645    0     0.000   30.386796   24.812104   32.352111
 618 Q    -1.3290    0     0.000   31.974166   25.095563   32.238728
 619 Q     0.6645    0     0.000   14.059562   17.857912   38.172468
 620 Q     0.6645    0     0.000   15.835905   18.179165   35.980386
 621 Q    -1.3290    0     0.000   15.457960   18.103576   37.586653
 622 Q     0.6645    0     0.000   33.996173   23.205837   26.342782
 623 Q     0.6645    0     0.000   32.730057   22.355460   23.886138
 624 Q    -1.3290    0     0.000   33.826098   22.260974   25.019974
 625 Q     0.6645    0     0.000   24.358570   35.904797   13.946179
 626 Q     0.6645    0     0.000   24.868796   38.059084   15.646932
 627 Q    -1.3290    0     0.000   24.566440   37.435475   14.267432

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.119776763467     0.00000000     0.00000000
 H      1   2   0     1.085633455638   106.87059019     0.00000000
 C      1   2   3     1.528201557387   104.21447370   238.77145264
 H      4   1   2     1.094851588116   111.40386138   178.78075938
 H      4   1   2     1.118615215344   105.27279615   290.44258012
 C      4   1   2     1.606891408901   120.61817522    53.98967830
 H      7   4   1     1.060235822824   113.47277953   293.01266837
 H      7   4   1     1.127475055156   106.53433473   167.18325133
 C      7   4   1     1.531861612549   109.48574411    49.97162534
 H     10   7   4     1.066114440386   116.02649275   314.41497028
 H     10   7   4     1.159180745182   110.79085262   180.61435060
 O     10   7   4     1.456571316483   104.04785255    73.77967368
 H     13  10   7     0.943769039543   105.18174024   186.09068993
 O      1   2   3     1.466492413891   115.09242572   120.26196533
 H     15   1   2     0.975397354928   104.10123749    56.01491990
 O     13  10   7     2.659567634034   140.72473945   339.10586825
 H     17  13  10     0.941753683295     8.58410618   325.18998367
 H     17  13  10     0.976678043165   103.69780074    20.41976576
 O      2   1   3     2.571400396671   124.03272288     3.95347588
 H     20   2   1     0.994032192638    90.22639925   205.94891439
 H     20   2   1     0.975499871861   155.94737136    19.74407976
 O     21  20   2     1.847430648225   163.38156628    34.73611474
 H     23  21  20     0.940425435641   118.91353606   208.78663511
 H     23  21  20     0.974987179403    94.05590510   305.05078054
 O      3   1   2     2.643596035706   133.05956036   150.74761660
 H     26   3   1     0.989242134161   159.18670690     6.88983805
 H     26   3   1     0.982547708765    72.39753454   319.63908892
 O      6   4   1     3.025970918565   128.13220847   113.75225958
 H     29   6   4     0.945780101292   135.63000798    31.00641472
 H     29   6   4     0.976575649911    64.76819465   115.40285792
 O     25  23  21     3.135984693840    95.28066850   110.00359695
 H     32  25  23     0.948946784599   116.32302843    70.02701445
 H     32  25  23     0.966540221615    16.74027594   130.47805358
 O     25  23  21     1.777188791322   155.03191145   126.35484691
 H     35  25  23     0.932684298142   148.04652078   276.17729601
 H     35  25  23     1.015726341098   101.25761008    91.13726249
 O     12  10   7     3.239382657236   113.48145420   154.38396396
 H     38  12  10     0.923363417079    62.32599747    66.94837096
 H     38  12  10     0.972265395867   130.09303399   348.68608215
 O     24  23  21     2.106418761785   143.19070042    48.08254688
 H     41  24  23     0.957757798193   118.97812191   152.41503753
 H     41  24  23     0.953362470417    99.00726058    24.76019346
 O      3   1   2     2.830476991604   110.85996541    54.66230026
 H     44   3   1     0.946308617735    66.43120149    78.38716374
 H     44   3   1     0.971442226795    53.14017983   289.30133031
 O     43  41  24     1.795160159986   165.21854283   140.45650128
 H     47  43  41     0.958436226360    89.88344671    70.63437425
 H     47  43  41     0.992270124512   139.32701797   193.64025033
 O     17  13  10     3.062384691707   115.71336565   285.85222919
 H     50  17  13     0.950210502994   123.47197668    46.65198532
 H     50  17  13     0.950631369144    23.51205643   334.34031659
 O     22  20   2     1.847863631332   172.80589386   121.86519613
 H     53  22  20     1.018331969448   116.80226246    53.27182343
 H     53  22  20     0.982344135219    95.24057931   175.66185500
 O     31  29   6     2.330278953259   133.70916876   239.85723513
 H     56  31  29     0.960728889958    95.25897615   288.78938424
 H     56  31  29     1.011385188739   156.39438395   151.73699559
 O     29   6   4     3.062613263212   117.85046262   215.20823385
 H     59  29   6     0.955719624158   125.57896898   308.55473349
 H     59  29   6     0.989444288477    15.01684696   295.21979752
 O     27  26   3     1.731300089528   157.63102113   329.55366828
 H     62  27  26     0.954410813015   148.25673487    68.03920352
 H     62  27  26     0.982547708765    98.52260149   301.09065639
 O     30  29   6     2.333816616618   155.13716031   200.92962496
 H     65  30  29     0.952522965602   101.56056162   122.97884857
 H     65  30  29     0.972882315596   108.38962154    10.14048319
 O     57  56  31     2.196679312053   145.54571307    33.35162255
 H     68  57  56     1.018331969448   108.18982983    31.29464470
 H     68  57  56     0.946731218456   117.69017760   262.90436049
 O     56  31  29     2.630760346364    63.80739427   181.45045316
 H     71  56  31     0.994635611669   120.45047734    34.00921367
 H     71  56  31     0.966488489326    19.04667525    93.88902010
 O     26   3   1     2.696423557233    76.86887110   164.94892733
 H     74  26   3     0.981274681218    11.51240770   151.29493647
 H     74  26   3     1.014741346354   106.98950270    76.79734389
 O     23  21  20     2.714792809774   119.32168835    90.48241405
 H     77  23  21     0.957131129992     6.10007300   147.08016736
 H     77  23  21     0.969432823872   113.08446378    74.69440072
 O     51  50  17     2.102522294769   175.97045324    16.23432560
 H     80  51  50     0.950894315894    93.28890794   334.91359832
 H     80  51  50     0.981580358402   107.62827325   228.32023106
 O     39  38  12     2.028472331584   158.72750020   211.88487094
 H     83  39  38     0.999499874937   102.77159419    76.19500183
 H     83  39  38     0.946414285606   136.93288216   193.31491094
 O     82  80  51     1.839048667110   142.82230979   113.14011632
 H     86  82  80     0.959374796417    99.00647379    70.19206669
 H     86  82  80     0.961249187256   141.08112306   202.76676734
 O     56  31  29     2.715234796477    85.07141218    19.11389912
 H     89  56  31     1.023767551742   125.54507253    32.99948698
 H     89  56  31     0.986204846875    21.06086756    85.44437973
 O     90  89  56     1.666793328520   166.57778679   212.36932000
 H     92  90  89     0.983107318659   130.52256200    74.15420903
 H     92  90  89     0.930483745156   127.52595224   235.90649608
 O     19  17  13     1.802054383197   164.79316810   243.09847070
 H     95  19  17     0.972059668950   108.09610244   335.53972347
 H     95  19  17     0.941381962861   141.30329975   144.49523982
 O     17  13  10     2.943569261968   119.59845178   135.68691387
 H     98  17  13     0.987623410010    89.23922354   188.94398611
 H     98  17  13     0.974987179403    16.32031688    45.98318635
 O     94  92  90     2.583969814065   138.26871970   238.67393703
 H    101  94  92     0.964676111449   100.68806905    27.04164496
 H    101  94  92     0.999449848667   126.33847760   149.09787507
 O     85  83  39     2.054920923053   140.58527534     7.56052923
 H    104  85  83     0.964676111449   108.54866443    87.76032706
 H    104  85  83     0.977394495585   121.56285891   320.70174446
 O     36  35  25     2.043036955123   165.18938935   160.02381920
 H    107  36  35     0.953834367173    79.86835534   326.79210080
 H    107  36  35     0.951630180270   153.03190222   208.49513946
 Q     40  38  12     5.017977680301   101.12899514   147.95040489
 Q    110  40  38     1.445198948242   164.93083203   135.05826432
 Q    110  40  38     0.815414005276   162.42325505   259.69578771
 Q     89  56  31     7.152579954114   126.72451543   164.53723134
 Q    113  89  56     1.606642461782   109.17773944   346.78938418
 Q    114 113  89     0.853053339481    22.46990455    39.43227850
 Q     72  71  56     5.022698477910   137.95084348   136.22542460
 Q    116  72  71     1.530555454729    58.41357441   145.98112269
 Q    116  72  71     0.813265024454    46.61167382   173.16847227
 Q    113  89  56     2.329570775916    95.83164477   183.00804276
 Q    119 113  89     1.619691328618    82.96229632    16.05822103
 Q    120 119 113     0.852408352845    22.52639950    42.46939346
 Q     58  56  31     5.208013056819   158.27275219    59.12260362
 Q    122  58  56     1.481148203253   147.41320541    32.05930951
 Q    123 122  58     0.825227241431    27.62956208   342.97924041
 Q     55  53  22     3.785168424258   137.82840964   181.91741270
 Q    125  55  53     1.500733154162    27.08845190    88.29081462
 Q    125  55  53     0.832826512546    29.05772701   146.72241037
 Q     24  23  21     3.099193443462   113.19641825   177.74567996
 Q    128  24  23     1.467242311276   101.15844275   160.76141425
 Q    129 128  24     0.812219182241    27.17236335    60.57215486
 Q     38  12  10     3.678858518617    96.69229308   217.35760028
 Q    131  38  12     1.496963593412   135.95076775    26.47669293
 Q    131  38  12     0.808084154033   151.73632093   345.57305028
 Q     89  56  31     2.065090797035   107.15619114   169.01385112
 Q    134  89  56     1.630030674558   152.33012162   271.09825411
 Q    135 134  89     0.881419309977    23.26661847   196.06387508
 Q     51  50  17     3.966887949010    99.74163470   135.21386781
 Q    137  51  50     1.598655685256   138.28579063   105.38665784
 Q    138 137  51     0.861510301738    23.01841115   315.38046758
 Q     33  32  25     5.049089026745   133.45839074    83.48084330
 Q    140  33  32     1.562241978696    87.15725212   211.41038833
 Q    140  33  32     0.851469318296    79.16986936   187.94696593
 Q     62  27  26     5.255720692731    88.38277409   148.37192658
 Q    143  62  27     1.550419298126    95.47029064    35.13953986
 Q    144 143  62     0.841783820229    25.92300027    58.75357493
 Q    105 104  85     2.438790683925    90.01461227   117.05005088
 Q    146 105 104     1.461711325810    81.98418104   262.57878322
 Q    147 146 105     0.804549563420    25.64195525   205.24003866
 Q    143  62  27     3.657143694196    96.67983224   231.68401853
 Q    149 143  62     1.614837453120   103.56429788    61.39402736
 Q    150 149 143     0.854634424769    21.27976574   337.14771182
 Q    144 143  62     4.526079981618   153.21880542    36.23555602
 Q    152 144 143     1.485193590075    35.53330489   297.99436248
 Q    153 152 144     0.828552955459    27.72316337   349.34984913
 Q     33  32  25     2.395516645736   145.29944731   128.48227833
 Q    155  33  32     1.482969992953   100.82843547   257.96699552
 Q    156 155  33     0.808640834982    28.00223953    20.92436385
 Q    116  72  71     2.889204042639    86.31490446   347.05833316
 Q    158 116  72     1.495259174859    92.08533759   215.30922802
 Q    159 158 116     0.825953993876    25.19730226   191.53667131
 Q     60  59  29     2.556364606233   167.60280902   198.54922815
 Q    161  60  59     1.533916555749    80.88634605    94.03919730
 Q    161  60  59     0.834565755348    56.18808365    95.28138430
 Q     66  65  30     3.397499080206   137.24187615   135.40496601
 Q    164  66  65     1.622220700151   103.12575458   131.38053615
 Q    165 164  66     0.869770084563    21.69648498    97.98639085
 Q    115 114 113     1.934760967148   100.33864212   256.61749796
 Q    167 115 114     1.616941557385   144.63979103    96.56051767
 Q    167 115 114     0.862322445492   167.46192033    91.94503924
 Q     70  68  57     3.100403199585   104.02814848   193.65580765
 Q    170  70  68     1.527776161615    83.66082388   254.04331562
 Q    171 170  70     0.841486779456    26.43306997   233.96415716
 Q    171 170  70     3.349238719470    79.53164137   107.47575615
 Q    173 171 170     1.560448653433   127.79104657   126.39064925
 Q    174 173 171     0.822313808713    24.48305923    32.07777703
 Q    133 131  38     3.456197332329   123.36961521   216.69994153
 Q    176 133 131     1.554991961394   106.35328203    58.96126811
 Q    177 176 133     0.850294066779    24.30608707    45.44748771
 Q    125  55  53     2.134994145191   152.03059138   316.88195246
 Q    179 125  55     1.535545505675    74.28422833   357.07114213
 Q    179 125  55     0.839404550857    67.14366359    21.47458395
 Q    152 144 143     2.302368345856   143.72564574    72.91214995
 Q    182 152 144     1.467412689055    78.90760724    82.39618763
 Q    182 152 144     0.815536633144    64.81926107   105.49916011
 Q    120 119 113     2.117663807123   160.85214303   146.23048749
 Q    185 120 119     1.405169028978   113.45700960   344.10316569
 Q    186 185 120     0.798373346248    28.96750328   295.35805077
 Q     57  56  31     5.477134287198   120.50394605   177.66840380
 Q    188  57  56     1.494991638773    62.93005894   229.44309980
 Q    189 188  57     0.825166649835    26.23925297   173.39843956
 Q     79  77  23     4.125409070626   153.71861697   302.21767469
 Q    191  79  77     1.464411144454    17.87723013   332.69300306
 Q    191  79  77     0.821888070238    43.51158861   353.00428353
 Q    165 164  66     2.164693973752   104.41512363   331.61267644
 Q    194 165 164     1.516838818069   122.00029662   326.13671192
 Q    195 194 165     0.812034482026    23.16719498   129.59504162
 Q     96  95  19     3.114369920225   123.20299960   189.59242992
 Q    197  96  95     1.594333716635    54.39065238   251.34410777
 Q    197  96  95     0.854751425854    31.71922538   239.09583883
 Q    114 113  89     2.827596152211   119.77208534   256.29807452
 Q    200 114 113     1.465639792036    63.60885563    65.58269540
 Q    201 200 114     0.812280739646    26.44917184   348.80847470
 Q    138 137  51     3.459378556909    94.55812975    67.64865009
 Q    203 138 137     1.604898750700    58.96949690   128.94329207
 Q    203 138 137     0.856212590424    70.25815879   109.06269295
 Q    168 167 115     2.143385173038   102.43361310   198.17841751
 Q    206 168 167     1.483711562265   171.31501816    44.01436218
 Q    207 206 168     0.827707677867    27.65316428   100.62668769
 Q    189 188  57     2.528141609958   157.41895404    26.05542014
 Q    209 189 188     1.477227132164   103.47737199   294.43589953
 Q    210 209 189     0.818107572389    27.01135343   318.31913888
 Q    148 147 146     4.605420719109    93.28774262   134.16265202
 Q    212 148 147     1.575214271139    51.49341627    42.09026046
 Q    213 212 148     0.846876614390    24.81905576   313.30002035
 Q    196 195 194     2.100119044245   128.43060660   204.58274076
 Q    215 196 195     1.429405470816   128.35527556   214.40376582
 Q    215 196 195     0.810308583195   156.05627278   204.13337467
 Q     88  86  82     3.844333492297   104.30078602   300.71299644
 Q    218  88  86     1.444091409849   104.56501692   290.67381968
 Q    219 218  88     0.804673846972    27.36371368   236.95659360
 Q    191  79  77     4.422160105650    84.94955973   109.12799927
 Q    221 191  79     1.545639026422    67.52781102   334.52704723
 Q    222 221 191     0.848115558164    24.92348357    70.63937625
 Q    181 179 125     2.202021798257   135.64777547    90.19591748
 Q    224 181 179     1.532905737480   128.81751209   185.11955611
 Q    225 224 181     0.824196578493    23.78587862   148.29695450
 Q    132 131  38     3.315810609791   108.94500330   110.36457266
 Q    227 132 131     1.551096386431    40.81931208    77.19331825
 Q    227 132 131     0.843978672716    48.54712776    44.65010457
 Q    218  88  86     4.822374933578    70.67493417   171.43689082
 Q    230 218  88     1.597310239121    34.91026320   177.99665359
 Q    230 218  88     0.849529281426    23.40387622   217.06966093
 Q    192 191  79     3.990914682125    99.40862107   269.23566018
 Q    233 192 191     1.553737429555    72.58646414   202.46334885
 Q    233 192 191     0.857729561109    46.99235502   198.59435538
 Q    128  24  23     2.163931607052    98.04006378    43.41765906
 Q    236 128  24     1.423727502017    80.20358119   258.76251295
 Q    237 236 128     0.804114419719    28.24775715   289.59083224
 Q    203 138 137     1.925123372670   134.57402627   306.29600159
 Q    239 203 138     1.462702977368    76.14515071   264.57106625
 Q    240 239 203     0.795864310043    27.56185766    77.27169966
 Q    173 171 170     2.068042552754   122.48102402   328.40949553
 Q    242 173 171     1.589150716578    65.88376513    13.70788807
 Q    242 173 171     0.858719977641    52.91693276   350.08881051
 Q     88  86  82     2.765357119795   162.16141786   143.42968695
 Q    245  88  86     1.676842270460    87.50576404   164.33172405
 Q    246 245  88     0.901443287179    23.08860974   300.90337463
 Q    245  88  86     2.738046749053   138.85008213     4.71474284
 Q    248 245  88     1.568311193609    62.71038032    44.24895558
 Q    249 248 245     0.841783820229    23.09214625   323.64136709
 Q     64  62  27     4.303603141555    86.70148243   238.23421745
 Q    251  64  62     1.520887898565    57.31699440   348.00123450
 Q    251  64  62     0.847938677028    55.76487145   315.93025593
 Q    140  33  32     2.395015657569    86.93205686   320.46122883
 Q    254 140  33     1.524007873995    68.74506631   192.42553979
 Q    254 140  33     0.826861536172    46.65855599   178.31525586
 Q    228 227 132     3.905816175910   111.63043688   235.83383137
 Q    257 228 227     1.573022568179    32.89951146   117.85194283
 Q    258 257 228     0.842258867570    23.30464103    54.78215834
 Q    158 116  72     3.333676648987    73.06858938   120.33171407
 Q    260 158 116     1.618456054393   123.90303142    65.46048727
 Q    260 158 116     0.877325481221   105.64037703    81.95293815
 Q    241 240 239     2.207577858197   103.90791384   148.82503203
 Q    263 241 240     1.513737097385   161.26871492    45.64536211
 Q    263 241 240     0.807527089329   158.91280618   325.75145284
 Q    248 245  88     2.649849052305    94.26039324   198.02105716
 Q    266 248 245     1.482767682410    61.04951623   230.57261302
 Q    266 248 245     0.821218606706    87.60331605   236.77412367
 Q    176 133 131     2.518451905437    72.26603525   205.62159987
 Q    269 176 133     1.589308025526    84.29621387   112.70204907
 Q    270 269 176     0.826922003577    23.89391174   334.79479888
 Q    108 107  36     2.065526567246   169.99348509   340.62833901
 Q    272 108 107     1.522563627570    73.67850222   118.24782809
 Q    273 272 108     0.811726554943    25.02309442    44.17373913
 Q     77  23  21     2.000149994375    95.00365365   316.74621553
 Q    275  77  23     1.552224210609   141.94541202   357.78590412
 Q    276 275  77     0.851469318296    24.74655792   194.68873500
 Q    162 161  60     2.011964214393    92.37703297   198.12699381
 Q    278 162 161     1.498165544925    67.65433787   274.61210701
 Q    278 162 161     0.830120473184    70.03039644   244.35366257
 Q    145 144 143     3.290516676755   103.03199965   121.85809211
 Q    281 145 144     1.506353212231    33.19310139   156.46927350
 Q    281 145 144     0.827163828996    56.83912584   170.31299410
 Q     55  53  22     1.764681274338    74.65991663   142.61295761
 Q    284  55  53     1.522530787866    94.18556614   184.60183926
 Q    285 284  55     0.835463942968    26.93819642   157.34435114
 Q    147 146 105     2.932899589144   161.32752207   318.02269022
 Q    287 147 146     1.587860195357   102.40844221   142.45598896
 Q    287 147 146     0.856796358536    82.93900997   156.25916559
 Q    165 164  66     2.201385927092   153.12382879   222.91446837
 Q    290 165 164     1.600812293806    93.83178145   148.02413955
 Q    290 165 164     0.867813343986    71.47078473   141.41072856
 Q    201 200 114     2.519742050290   101.32949527   179.05577118
 Q    293 201 200     1.473024100278    82.21756638   201.16851437
 Q    294 293 201     0.814370922860    26.47349612    43.85664363
 Q     59  29   6     3.480316077600   115.90472046   120.74674428
 Q    296  59  29     1.565694733976    10.01381400    20.29910923
 Q    296  59  29     0.853814968245    30.76001655    68.23227605
 Q    188  57  56     2.680261181303    57.30514418    10.01001529
 Q    299 188  57     1.414779134706    78.67262390   105.66652948
 Q    299 188  57     0.821340367935    71.22578333    74.44734173
 Q     47  43  41     2.152138471381    66.63965486   304.35218683
 Q    302  47  43     1.540649213806   144.21664807   352.22645227
 Q    303 302  47     0.837615663655    24.74292118   215.32913777
 Q    239 203 138     2.485678981687   122.94394194   178.08695928
 Q    305 239 203     1.543340532741   114.20381725    86.84081164
 Q    306 305 239     0.835463942968    24.57585588    74.30404646
 Q    153 152 144     2.209683235217    97.70851193   141.42188880
 Q    308 153 152     1.471122020772    69.14250294   108.11378519
 Q    309 308 153     0.815168694198    27.32509415   251.39357441
 Q     98  17  13     3.384804277946   139.49970575     2.47532060
 Q    311  98  17     1.547966407904     9.51362959   153.90511212
 Q    311  98  17     0.855745289207    33.95159452   133.08075713
 Q    132 131  38     2.439713097887   135.87265379   340.42137411
 Q    314 132 131     1.571846048441    83.27615800   113.73363876
 Q    315 314 132     0.847938677028    22.69839290    20.19435019
 Q    202 201 200     2.017944498741   114.60609600   239.35575913
 Q    317 202 201     1.479493156456   136.18501617    16.64462797
 Q    317 202 201     0.826196102629   142.54558790    57.72769837
 Q     62  27  26     2.040269590030    96.06805085   169.04882187
 Q    320  62  27     1.535773420788   167.93686886   326.61040537
 Q    321 320  62     0.841011296000    24.52229619   150.81607030
 Q    225 224 181     2.650320735307   107.90748100   142.54610152
 Q    323 225 224     1.539935063566   130.57931311   220.01758367
 Q    323 225 224     0.841070746133   138.34497268   252.22658961
 Q    199 197  96     2.368987125334    87.11545208   239.05035564
 Q    326 199 197     1.522366578719    91.79551989   117.25459886
 Q    327 326 199     0.830301150186    26.74452848   200.41918238
 Q    158 116  72     3.549774640734   115.51713490   313.51828384
 Q    329 158 116     1.443987534572    96.19228274     7.46233001
 Q    329 158 116     0.803181175078    93.55322977   340.35026475
 Q    197  96  95     2.924619633388    68.58597678    55.90479904
 Q    332 197  96     1.546673850558    77.55513389   272.48277820
 Q    333 332 197     0.831083629968    24.57279093   221.96979878
 Q    328 327 326     2.340491401394   109.55345882   120.55591355
 Q    335 328 327     1.532187978024    87.72743137   313.15536823
 Q    335 328 327     0.836002392341   112.19985459   307.87097438
 Q    324 323 225     2.837551761642   165.07855476   308.37096515
 Q    338 324 325     1.516377261766    56.47243220   190.86663607
 Q    338 324 325     0.825469563340    32.72631177   191.63568364
 Q    239 203 138     2.677200029882    98.35726394   113.83077832
 Q    341 239 203     1.505257453062    66.52184315   187.62953261
 Q    342 341 239     0.823225364041    27.29439066   331.80549367
 Q    299 188  57     2.427035228422   106.11323533   253.28586489
 Q    344 299 188     1.552481883952    72.09996285   357.99295621
 Q    345 344 299     0.832646383527    25.50447811   309.05390367
 Q    275  77  23     3.177813713861    75.40259961   215.33607014
 Q    347 275  77     1.598155186457    40.86392729   144.47417761
 Q    348 347 275     0.867006343691    23.15416542   199.70712881
 Q    131  38  12     2.996431210624    63.25719442   231.65611315
 Q    350 131  38     1.556695217440    91.11907893     3.76654602
 Q    350 131  38     0.851821577562    96.19864004   340.08166091
 Q    313 311  98     2.424169961038   123.45437621   162.27478041
 Q    353 313 311     1.452239649645   119.55863554   318.58399059
 Q    353 313 311     0.813019064967   144.16906212   297.39559346
 Q    340 338 324     1.922108217557    88.27000345    45.74086474
 Q    356 340 338     1.515057754675   127.22579018   280.99020945
 Q    357 356 340     0.814493707772    26.03348710   140.09420737
 Q    150 149 143     2.269625519772   126.54530823   197.88274181
 Q    359 150 149     1.420809628346    70.24399656   248.05557329
 Q    360 359 150     0.792338311582    27.31901657   294.31756056
 Q    155  33  32     4.278107058034   142.79113319    40.66556590
 Q    362 155  33     1.568247429457    26.84683384   314.09906909
 Q    363 362 155     0.850235261560    23.57412614   250.08320962
 Q    193 191  79     2.103829841028   111.32125906   235.44043468
 Q    365 193 191     1.533753565603   106.71404461   107.65948474
 Q    366 365 193     0.837735041645    25.98389179   180.95908898
 Q    264 263 241     2.122215823143   134.17446235    47.06026994
 Q    368 264 263     1.533036203095   119.87365909    73.80356292
 Q    368 264 263     0.832826512546   100.48384799    56.84497031
 Q     89  56  31     1.828906777285   113.53582996   252.55086186
 Q    371  89  56     1.582971888569   152.60767994    77.63913318
 Q    372 371  89     0.865447860937    24.54316999   156.25214257
 Q    136 135 134     2.215242650366   100.15324834   113.20325987
 Q    374 136 135     1.631103920662   155.23918756   207.26565866
 Q    374 136 135     0.869770084563   174.79277194   274.50994861
 Q    149 143  62     3.195668944055   106.27212560   311.60656809
 Q    377 149 143     1.603776792450    68.91837957    59.27910054
 Q    378 377 149     0.862902080192    22.24537011   211.09066592
 Q     41  24  23     1.739712619946    92.34122455   251.34513405
 Q    380  41  24     1.590062891838   140.75112707    32.06308804
 Q    381 380  41     0.862670273048    23.19766030   173.68924929
 Q    367 366 365     1.992736811523   107.52541267   200.02135689
 Q    383 367 366     1.500000000000   132.40620966   151.37130467
 Q    383 367 366     0.830120473184   158.41439338   152.64085994
 Q    293 201 200     1.947459884054   137.64726479   305.47405070
 Q    386 293 201     1.443086968966   105.38294186    91.43791359
 Q    386 293 201     0.814063879557   104.89075506    62.80983709
 Q    298 296  59     3.445896109868    88.85679634    75.07520322
 Q    389 298 296     1.572704676664     5.00661425   297.54865771
 Q    390 389 298     0.848645980371    23.48622804   166.15174035
 Q    344 299 188     3.518664519388   101.56514107   245.21501699
 Q    392 344 299     1.635695570698    90.50373068   203.89854836
 Q    393 392 344     0.870976463517    21.68812961    81.58864963
 Q    266 248 245     2.399749986978    77.02273033   111.77477274
 Q    395 266 248     1.539545387444    85.55707388   302.94717347
 Q    396 395 266     0.849705831450    27.55238049   315.02661165
 Q    344 299 188     2.035313243705   106.69640505   202.66852389
 Q    398 344 299     1.570254756401    70.32176484   282.68194245
 Q    398 344 299     0.851586754242    59.34982586   259.37860192
 Q    211 210 209     1.931346680428    92.02021303   229.55226778
 Q    401 211 210     1.657075737557   159.47883755   136.50609959
 Q    402 401 211     0.899055059493    24.34768622   261.73665191
 Q    122  58  56     2.707489612168    45.21027359   220.12325002
 Q    404 122  58     1.587482283366    75.01418690   199.00569186
 Q    404 122  58     0.866544863236    50.97759405   195.49440721
 Q    349 348 347     2.186183889795   117.57791063   233.03139573
 Q    407 349 348     1.489597261007   150.98808414   220.58732103
 Q    407 349 348     0.823711114408   169.45997582   292.67895032
 Q    197  96  95     2.574354287972   159.61947660   190.73435881
 Q    410 197  96     1.617467155772   101.21712874    30.52634264
 Q    410 197  96     0.850235261560   122.85312473    27.64162179
 Q    205 203 138     1.871817298777    94.97192994   166.20918071
 Q    413 205 203     1.578892016574   129.39295292   227.00640048
 Q    413 205 203     0.844097150807   145.94324944   253.93118584
 Q    296  59  29     2.366114959168   146.00644871   196.56229963
 Q    416 296  59     1.512745847788    86.75195971    75.13612663
 Q    417 416 296     0.839404550857    26.31665823    24.38626192
 Q    155  33  32     2.448040032352   133.44437143   113.87801601
 Q    419 155  33     1.543405325895    69.07028551   319.45311187
 Q    420 419 155     0.840297566342    24.87515057   335.06412927
 Q    131  38  12     2.260044247354    73.78018520   135.66308475
 Q    422 131  38     1.514100392973    85.12673745    51.23959975
 Q    423 422 131     0.822435407798    25.60071876    75.73397689
 Q    350 131  38     4.588038796697   151.55549927   148.73518289
 Q    425 350 131     1.483408237809    49.17038789    31.73259695
 Q    425 350 131     0.812773031049    27.36973358    57.00641222
 Q    188  57  56     3.055879578779    44.73103986   128.41264832
 Q    428 188  57     1.515948547940    72.91498838   301.11068090
 Q    429 428 188     0.831985576798    25.61407029   206.27571021
 Q    286 285 284     2.388158286211    84.78938709   153.80221594
 Q    431 286 285     1.382497739600   127.15080830    31.33888418
 Q    432 431 286     0.777753174214    29.20027141   235.10676691
 Q     42  41  24     3.295618303141   132.17252193   141.84350032
 Q    434  42  41     1.563393744391   170.37364785    14.91927917
 Q    435 434  42     0.859360227146    25.17512848    45.54782665
 Q    132 131  38     1.977902929873   111.41569398   231.63243519
 Q    437 132 131     1.591665794066    85.43978581   170.73196197
 Q    438 437 132     0.852408352845    22.14115785   200.25749214
 Q    287 147 146     2.476973960299   108.55383216   340.31886683
 Q    440 287 147     1.638841053916    78.36900504   314.78108121
 Q    440 287 147     0.850294066779    57.98693603   316.54984981
 Q    109 107  36     2.006614063541   160.39015875    69.07187444
 Q    443 109 107     1.580379701211    94.87687656   267.49749122
 Q    443 109 107     0.857204759669    91.55909887   243.27040334
 Q    263 241 240     3.055765043324    80.10091455    49.38989217
 Q    446 263 241     1.564864211361    60.10963685    94.63545044
 Q    446 263 241     0.818657437516    82.71311465    84.65164352
 Q    319 317 202     2.114568513905    97.68079481    31.12549623
 Q    449 319 317     1.461882348207   134.86270473    25.10303927
 Q    449 319 317     0.812096053432   160.64698096     4.70248915
 Q    136 135 134     2.407093683262    93.38301390   206.13369788
 Q    452 136 135     1.431258187750   159.27338221    37.78743748
 Q    453 452 136     0.794229186067    27.70743425   130.09725807
 Q    117 116  72     2.956382925130   119.33324748   197.78066028
 Q    455 117 116     1.592984620139    66.14793893   193.81180188
 Q    456 455 117     0.860523096727    24.07062008   339.88155028
 Q     60  59  29     2.056866548904    87.28836582   292.04953273
 Q    458  60  59     1.535740863557   147.13665086   232.38001343
 Q    459 458  60     0.845103543952    25.57469142   181.58960719
 Q    143  62  27     3.400632294148   155.53611292   181.18719259
 Q    461 143  62     1.515915564931    59.78590142   129.67868897
 Q    462 461 143     0.823468275042    25.40438817   164.82774576
 Q    351 350 131     2.400437460131   115.21642907   102.91689684
 Q    464 351 350     1.535740863557    73.71074807   152.12066900
 Q    464 351 350     0.843445315358    56.96276481   129.83301430
 Q    192 191  79     2.243122823209    96.05681458   342.81420542
 Q    467 192 191     1.563841424186    66.91908432   239.74019874
 Q    467 192 191     0.837675354777    56.07824555   214.42766531
 Q    439 438 437     2.025265414705   110.73823690   169.69643398
 Q    470 439 438     1.652906530933   174.97338278   234.21461658
 Q    471 470 439     0.865852181380    20.91211263   243.73287333
 Q    327 326 199     2.423592374967   151.47136951     9.99663371
 Q    473 327 326     1.521840990380    83.70211766    64.98234013
 Q    473 327 326     0.834625664595    63.23590617    47.17723857
 Q    226 225 224     1.968400365779    92.68857673   234.44227472
 Q    476 226 225     1.535773420788   167.44238913   208.12404234
 Q    476 226 225     0.854751425854   152.55244313   132.84520495
 Q    301 299 188     1.970634415613    90.17345633   220.39347165
 Q    479 301 299     1.518222645069   140.68116835   202.53806416
 Q    479 301 299     0.832225930863   165.50352011   219.35823565
 Q    455 117 116     2.245128058708   141.69693039     8.13122408
 Q    482 455 117     1.447791421442    81.84473517   162.82047996
 Q    482 455 117     0.795235814083    53.49202786   160.11328495
 Q    247 246 245     2.667695634813    85.23410622   262.41977035
 Q    485 247 246     1.500266642967   142.07866836   299.49152714
 Q    485 247 246     0.810493676718   169.96914174   292.69290733
 Q    126 125  55     2.294820254399   106.94255231    58.50761871
 Q    488 126 125     1.496796579365   151.66718092   177.01461134
 Q    489 488 126     0.819267965931    24.79856156    85.07238516
 Q    457 456 455     1.817635827112   105.10911791   267.14951491
 Q    491 457 456     1.586221926466   157.70835870   165.38660374
 Q    491 457 456     0.870919054792   175.57734556    43.20728685
 Q    112 110  40     2.139789709294    84.99903100   335.69998951
 Q    494 112 110     1.639664599850   151.44997905   357.24696418
 Q    495 494 112     0.862902080192    20.00507792   329.06898501
 Q    394 393 392     2.301238796822   115.48150282   150.32696813
 Q    497 394 393     1.638627474443   155.75595753   197.28653025
 Q    498 497 394     0.871435597161    21.45589146   322.23092245
 Q    289 287 147     2.206309135185    83.21605075    82.05555706
 Q    500 289 287     1.495125412800   148.87056202   238.77262116
 Q    500 289 287     0.837496268648   157.04873782   300.36272590
 Q    455 117 116     1.913034239108    75.61052060    36.39903631
 Q    503 455 117     1.568598100216   139.02565181   126.34260641
 Q    504 503 455     0.832406150866    24.88301495   100.71324231
 Q    123 122  58     3.137307763035    83.44085974   224.83608771
 Q    506 123 122     1.526695778471    32.08361205   107.87999305
 Q    506 123 122     0.845517592957    55.62510326    90.98941620
 Q    148 147 146     1.975575865412    78.27864807    78.70412571
 Q    509 148 147     1.672184200380   133.10443757   336.80570483
 Q    510 509 148     0.896493167849    22.00437684   258.68241343
 Q    158 116  72     2.255681715136   112.75053795    34.67310688
 Q    512 158 116     1.580696049214    75.44591251   327.58144718
 Q    512 158 116     0.856387762640    69.45911379   352.10766286
 Q     60  59  29     2.257299271253    83.85053898   123.64755696
 Q    515  60  59     1.520723512017    79.00332238   128.18952504
 Q    515  60  59     0.836958780347    86.40389018   152.51235835
 Q    353 313 311     2.177544488639    76.15591062    31.45598601
 Q    518 353 313     1.461163919620    87.70341174    65.30946768
 Q    518 353 313     0.816639455329    97.40541999    90.06776981
 Q    406 404 122     2.284950765334    87.93633990   269.59279796
 Q    521 406 404     1.572895419283   158.89006661   217.00022963
 Q    522 521 406     0.839225833730    23.83869213   129.32394129
 Q    229 227 132     2.007461083060   108.09057595   208.56372957
 Q    524 229 227     1.552030927527   169.23390062   314.00480757
 Q    524 229 227     0.851175657547   150.19645305     7.79526044
 Q    118 116  72     2.043208261534   102.71725623    23.99149519
 Q    527 118 116     1.603433815285   171.17903184   132.91854467
 Q    528 527 118     0.854224794770    23.94612880   158.63305979
 Q    459 458  60     2.474227152062   163.25771392   246.57300142
 Q    530 459 458     1.499266487320    73.78431275    66.91912997
 Q    531 530 459     0.806225774830    25.80630200     3.91490463
 Q    348 347 275     3.093557822314   125.07284174   142.01022584
 Q    533 348 347     1.460992813124   107.52539384   227.37602231
 Q    533 348 347     0.809258920247   112.28356557   254.22320760
 Q    209 189 188     2.029408780901   118.27878914    92.48715534
 Q    536 209 189     1.540422020097    84.05106837   353.47875230
 Q    537 536 209     0.845340168216    24.93499909    68.71536079
 Q    238 237 236     2.092725495616   121.25052416   180.81798108
 Q    539 238 237     1.609471963098   151.42818075   121.12930211
 Q    539 238 237     0.846994687114   174.71777638   134.94722707
 Q    307 306 305     2.095256547538   124.23430566   126.81722091
 Q    542 307 306     1.571909666616   149.21934293   309.46249142
 Q    542 307 306     0.854517407664   160.59256805   255.83751411
 Q    107  36  35     1.896127632835    92.76095018    79.68466077
 Q    545 107  36     1.614496825639   135.68273204   228.35559345
 Q    546 545 107     0.864118047491    23.02215776   214.88396304
 Q    528 527 529     2.312163489029   155.59365490   190.40169712
 Q    548 528 527     1.575722056709    94.28782486   217.45093396
 Q    548 528 527     0.841546195999    73.66376908   207.58680602
 Q    186 185 120     2.918321435346   110.90616260   337.74446130
 Q    551 186 185     1.458389522727    68.24725714    10.35515402
 Q    551 186 185     0.813941029805    94.96308419     6.62817716
 Q    154 153 152     3.378076375691   105.11844681    96.94442728
 Q    554 154 153     1.443710497295    31.57402413   142.53132467
 Q    555 554 154     0.808084154033    26.98739167   160.46703047
 Q    101  94  92     2.280570104163   101.78629563   260.20951265
 Q    557 101  94     1.478309845736   161.43219742   291.22350073
 Q    558 557 101     0.813080561814    25.79667671   278.05496169
 Q    225 224 181     2.021113554455   119.50180327   298.88223996
 Q    560 225 224     1.558492861710    92.11777089   155.32562927
 Q    560 225 224     0.842140130857    76.19994646   173.75792428
 Q    451 449 319     2.005866396348   115.33707299   263.19958400
 Q    563 451 449     1.556598856482   153.29184550   299.21723861
 Q    564 563 451     0.837735041645    24.86879829   178.53926512
 Q    187 186 185     1.972967308396   105.04208372   205.37396711
 Q    566 187 186     1.491743945857   147.62566285   243.65992296
 Q    567 566 187     0.831865373723    27.23064881   215.80594368
 Q    113  89  56     2.457986981251    86.32168182   113.28338109
 Q    569 113  89     1.634533572613    77.54646527    27.49737084
 Q    570 569 113     0.866314030823    22.05505335   184.55131233
 Q    277 276 275     2.145996272131   137.37992703   209.91459290
 Q    572 277 276     1.587608264025   173.85101213   268.31222863
 Q    573 572 277     0.858079250419    22.64193124   187.77323752
 Q    295 294 293     2.135720019104    93.48746553   159.99982586
 Q    575 295 294     1.624099750631   130.92516687    25.58030159
 Q    575 295 294     0.846994687114   146.04068243     3.67680554
 Q    322 321 320     2.123417057481   103.34857007   239.28296025
 Q    578 322 321     1.496061496062   145.41878387   296.83522662
 Q    579 578 322     0.815414005276    25.64931189   143.77915707
 Q    492 491 457     2.306707610427   122.08963172   326.56373934
 Q    581 492 491     1.600031249695    76.29238193   163.36820465
 Q    582 581 492     0.845281018360    23.00658710   351.02570175
 Q    177 176 133     2.175637837509    89.98306412   339.55386352
 Q    584 177 176     1.515948547940    95.54164031   213.32502360
 Q    585 584 177     0.806597793203    26.21403984   227.18824988
 Q    328 327 326     2.302433495239   141.54227506   194.27335172
 Q    587 328 327     1.572323122008   152.14124789   207.22347167
 Q    587 328 327     0.848881617188   163.85391319   271.15486294
 Q    298 296  59     1.953202498462   119.18069109   197.14265950
 Q    590 298 296     1.575626859380   153.25583048     4.32933781
 Q    591 590 298     0.847820735769    22.67461229   172.98163840
 Q    161  60  59     2.225960466855   113.08093233   266.74700595
 Q    593 161  60     1.485732142750    79.29529429   117.08267487
 Q    594 593 161     0.811233628494    26.87498771    45.17850747
 Q     98  17  13     1.941494269886    83.31175260   292.71728978
 Q    596  98  17     1.529084693534   128.35304910   337.97571074
 Q    597 596  98     0.828613299435    26.56070906   166.13863519
 Q    342 341 239     1.925123372670   156.08385741   160.19997884
 Q    599 342 341     1.552353052627    99.27963351   321.72597790
 Q    599 342 341     0.822800097229    83.65699207   302.99012919
 Q    352 350 131     2.034944716694    84.49136516   227.22195301
 Q    602 352 350     1.575563391298   145.90911331     1.55963577
 Q    602 352 350     0.851880273278   169.26657839     6.85392847
 Q    445 443 109     1.801388353465    87.49091010   205.34571825
 Q    605 445 443     1.495192295325   145.69881811   270.63909389
 Q    605 445 443     0.823043133742   170.54998670   265.50638497
 Q     42  41  24     2.459613790822   154.60000811    58.01677242
 Q    608  42  41     1.591665794066    79.61802427   175.69508757
 Q    609 608  42     0.852525659438    21.65122757   318.05536164
 Q    216 215 196     2.071931466048   115.56400502    32.37604567
 Q    611 216 215     1.499666629621    81.62628343   195.28247554
 Q    611 216 215     0.825953993876    64.91630292   214.93489704
 Q    473 327 326     2.216528817769    73.52024130   301.78463389
 Q    614 473 327     1.486640507991   124.04946707   248.68036781
 Q    614 473 327     0.826377637645   146.10981157   268.54861958
 Q    151 150 149     1.954354113256   106.04334236   101.50919458
 Q    617 151 150     1.593925970677   149.46170355    73.29140191
 Q    618 617 151     0.855394645763    23.33637370   136.22617747
 Q    427 425 350     2.157452201093    95.87540791    21.67489328
 Q    620 427 425     1.502697574364   153.28000921   241.19311026
 Q    620 427 425     0.812773031049   159.99342524   315.06072853
 Q    151 150 149     2.110947654491   107.04435915   201.33490677
 Q    623 151 150     1.530163389969   139.09516774    11.48433624
 Q    624 623 151     0.836002392341    26.37103710   138.31053073
 Q    334 333 332     2.055164227014   121.87314593   151.16465283
 Q    626 334 333     1.477328670269   117.26326179   154.18235260
 Q    627 626 334     0.816945530620    26.89032514   178.09825591

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.116071414081     0.00000000     0.00000000
 H      1   2   0     2.051549912978   106.87059019     0.00000000
 C      1   2   3     2.887882420893   104.21447370   238.77145264
 H      4   1   2     2.068969658828   111.40386138   178.78075938
 H      4   1   2     2.113876406238   105.27279615   290.44258012
 C      4   1   2     3.036584689774   120.61817522    53.98967830
 H      7   4   1     2.003555342511   113.47277953   293.01266837
 H      7   4   1     2.130619077073   106.53433473   167.18325133
 C      7   4   1     2.894798922784   109.48574411    49.97162534
 H     10   7   4     2.014664319749   116.02649275   314.41497028
 H     10   7   4     2.190534148108   110.79085262   180.61435060
 O     10   7   4     2.752520882677   104.04785255    73.77967368
 H     13  10   7     1.783465018410   105.18174024   186.09068993
 O      1   2   3     2.771269039727   115.09242572   120.26196533
 H     15   1   2     1.843233872565   104.10123749    56.01491990
 O     13  10   7     5.025854462965   140.72473945   339.10586825
 H     17  13  10     1.779656547039     8.58410618   325.18998367
 H     17  13  10     1.845654022595   103.69780074    20.41976576
 O      2   1   3     4.859242530365   124.03272288     3.95347588
 H     20   2   1     1.878448612386    90.22639925   205.94891439
 H     20   2   1     1.843427601492   155.94737136    19.74407976
 O     21  20   2     3.491137976557   163.38156628    34.73611474
 H     23  21  20     1.777146522735   118.91353606   208.78663511
 H     23  21  20     1.842458753156    94.05590510   305.05078054
 O      3   1   2     4.995672516204   133.05956036   150.74761660
 H     26   3   1     1.869396713701   159.18670690     6.88983805
 H     26   3   1     1.856746083078    72.39753454   319.63908892
 O      6   4   1     5.718256325298   128.13220847   113.75225958
 H     29   6   4     1.787265374354   135.63000798    31.00641472
 H     29   6   4     1.845460527389    64.76819465   115.40285792
 O     25  23  21     5.926152231527    95.28066850   110.00359695
 H     32  25  23     1.793249538556   116.32302843    70.02701445
 H     32  25  23     1.826496316272    16.74027594   130.47805358
 O     25  23  21     3.358400103873   155.03191145   126.35484691
 H     35  25  23     1.762517892896   148.04652078   276.17729601
 H     35  25  23     1.919444611685   101.25761008    91.13726249
 O     12  10   7     6.121546065150   113.48145420   154.38396396
 H     38  12  10     1.744903980361    62.32599747    66.94837096
 H     38  12  10     1.837315327677   130.09303399   348.68608215
 O     24  23  21     3.980554583127   143.19070042    48.08254688
 H     41  24  23     1.809899941213   118.97812191   152.41503753
 H     41  24  23     1.801593975447    99.00726058    24.76019346
 O      3   1   2     5.348826342497   110.85996541    54.66230026
 H     44   3   1     1.788264125689    66.43120149    78.38716374
 H     44   3   1     1.835759763569    53.14017983   289.30133031
 O     43  41  24     3.392361068899   165.21854283   140.45650128
 H     47  43  41     1.811181984650    89.88344671    70.63437425
 H     47  43  41     1.875118786201   139.32701797   193.64025033
 O     17  13  10     5.787068384039   115.71336565   285.85222919
 H     50  17  13     1.795637620234   123.47197668    46.65198532
 H     50  17  13     1.796432941996    23.51205643   334.34031659
 O     22  20   2     3.491956196051   172.80589386   121.86519613
 H     53  22  20     1.924368535674   116.80226246    53.27182343
 H     53  22  20     1.856361384828    95.24057931   175.66185500
 O     31  29   6     4.403589037299   133.70916876   239.85723513
 H     56  31  29     1.815514490967    95.25897615   288.78938424
 H     56  31  29     1.911241022620   156.39438395   151.73699559
 O     29   6   4     5.787500321585   117.85046262   215.20823385
 H     59  29   6     1.806048350472   125.57896898   308.55473349
 H     59  29   6     1.869778729994    15.01684696   295.21979752
 O     27  26   3     3.271683024841   157.63102113   329.55366828
 H     62  27  26     1.803575055852   148.25673487    68.03920352
 H     62  27  26     1.856746083078    98.52260149   301.09065639
 O     30  29   6     4.410274252202   155.13716031   200.92962496
 H     65  30  29     1.800007541259   101.56056162   122.97884857
 H     65  30  29     1.838481137012   108.38962154    10.14048319
 O     57  56  31     4.151122303830   145.54571307    33.35162255
 H     68  57  56     1.924368535674   108.18982983    31.29464470
 H     68  57  56     1.789062725316   117.69017760   262.90436049
 O     56  31  29     4.971416578607    63.80739427   181.45045316
 H     71  56  31     1.879588909099   120.45047734    34.00921367
 H     71  56  31     1.826398556414    19.04667525    93.88902010
 O     26   3   1     5.095502064224    76.86887110   164.94892733
 H     74  26   3     1.854340409653    11.51240770   151.29493647
 H     74  26   3     1.917583241375   106.98950270    76.79734389
 O     23  21  20     5.130214920811   119.32168835    90.48241405
 H     77  23  21     1.808715709936     6.10007300   147.08016736
 H     77  23  21     1.831962542352   113.08446378    74.69440072
 O     51  50  17     3.973191327577   175.97045324    16.23432560
 H     80  51  50     1.796929839343    93.28890794   334.91359832
 H     80  51  50     1.854918055815   107.62827325   228.32023106
 O     39  38  12     3.833257176930   158.72750020   211.88487094
 H     83  39  38     1.888781034520   102.77159419    76.19500183
 H     83  39  38     1.788463809027   136.93288216   193.31491094
 O     82  80  51     3.475298327791   142.82230979   113.14011632
 H     86  82  80     1.812955625014    99.00647379    70.19206669
 H     86  82  80     1.816497710368   141.08112306   202.76676734
 O     56  31  29     5.131050154635    85.07141218    19.11389912
 H     89  56  31     1.934640297588   125.54507253    32.99948698
 H     89  56  31     1.863657072540    21.06086756    85.44437973
 O     90  89  56     3.149782912751   166.57778679   212.36932000
 H     92  90  89     1.857803592518   130.52256200    74.15420903
 H     92  90  89     1.758359450411   127.52595224   235.90649608
 O     19  17  13     3.405389262675   164.79316810   243.09847070
 H     95  19  17     1.836926560146   108.09610244   335.53972347
 H     95  19  17     1.778954097220   141.30329975   144.49523982
 O     17  13  10     5.562539761347   119.59845178   135.68691387
 H     98  17  13     1.866337768369    89.23922354   188.94398611
 H     98  17  13     1.842458753156    16.32031688    45.98318635
 O     94  92  90     4.882995286903   138.26871970   238.67393703
 H    101  94  92     1.822973658574   100.68806905    27.04164496
 H    101  94  92     1.888686498569   126.33847760   149.09787507
 O     85  83  39     3.883237771434   140.58527534     7.56052923
 H    104  85  83     1.822973658574   108.54866443    87.76032706
 H    104  85  83     1.847007921458   121.56285891   320.70174446
 O     36  35  25     3.860780326664   165.18938935   160.02381920
 H    107  36  35     1.802485731079    79.86835534   326.79210080
 H    107  36  35     1.798320421484   153.03190222   208.49513946
 Q     40  38  12     9.482603561899   101.12899514   147.95040489
 Q    110  40  38     2.731030221209   164.93083203   135.05826432
 Q    110  40  38     1.540909155735   162.42325505   259.69578771
 Q     89  56  31    13.516417264251   126.72451543   164.53723134
 Q    113  89  56     3.036114247896   109.17773944   346.78938418
 Q    114 113  89     1.612037189246    22.46990455    39.43227850
 Q     72  71  56     9.491524576513   137.95084348   136.22542460
 Q    116  72  71     2.892330642217    58.41357441   145.98112269
 Q    116  72  71     1.536848170515    46.61167382   173.16847227
 Q    113  89  56     4.402250776067    95.83164477   183.00804276
 Q    119 113  89     3.060773032575    82.96229632    16.05822103
 Q    120 119 113     1.610818341144    22.52639950    42.46939346
 Q     58  56  31     9.841718379274   158.27275219    59.12260362
 Q    122  58  56     2.798964467898   147.41320541    32.05930951
 Q    123 122  58     1.559453484556    27.62956208   342.97924041
 Q     55  53  22     7.152931692614   137.82840964   181.91741270
 Q    125  55  53     2.835974661461    27.08845190    88.29081462
 Q    125  55  53     1.573814025781    29.05772701   146.72241037
 Q     24  23  21     5.856626844188   113.19641825   177.74567996
 Q    128  24  23     2.772686140414   101.15844275   160.76141425
 Q    129 128  24     1.534871815153    27.17236335    60.57215486
 Q     38  12  10     6.952035085629    96.69229308   217.35760028
 Q    131  38  12     2.828851223999   135.95076775    26.47669293
 Q    131  38  12     1.527057744285   151.73632093   345.57305028
 Q     89  56  31     3.902456048078   107.15619114   169.01385112
 Q    134  89  56     3.080311564806   152.33012162   271.09825411
 Q    135 134  89     1.665641105006    23.26661847   196.06387508
 Q     51  50  17     7.496331827581    99.74163470   135.21386781
 Q    137  51  50     3.021021427569   138.28579063   105.38665784
 Q    138 137  51     1.628018531836    23.01841115   315.38046758
 Q     33  32  25     9.541395486336   133.45839074    83.48084330
 Q    140  33  32     2.952209494651    87.15725212   211.41038833
 Q    140  33  32     1.609043823017    79.16986936   187.94696593
 Q     62  27  26     9.931872745644    88.38277409   148.37192658
 Q    143  62  27     2.929867866204    95.47029064    35.13953986
 Q    144 143  62     1.590740884200    25.92300027    58.75357493
 Q    105 104  85     4.608646490577    90.01461227   117.05005088
 Q    146 105 104     2.762234092631    81.98418104   262.57878322
 Q    147 146 105     1.520378336031    25.64195525   205.24003866
 Q    143  62  27     6.911000014428    96.67983224   231.68401853
 Q    149 143  62     3.051600537196   103.56429788    61.39402736
 Q    150 149 143     1.615025007434    21.27976574   337.14771182
 Q    144 143  62     8.553051625481   153.21880542    36.23555602
 Q    152 144 143     2.806609141097    35.53330489   297.99436248
 Q    153 152 144     1.565738173269    27.72316337   349.34984913
 Q     33  32  25     4.526870409691   145.29944731   128.48227833
 Q    155  33  32     2.802407151505   100.82843547   257.96699552
 Q    156 155  33     1.528109718821    28.00223953    20.92436385
 Q    116  72  71     5.459804385605    86.31490446   347.05833316
 Q    158 116  72     2.825630339717    92.08533759   215.30922802
 Q    159 158 116     1.560826847644    25.19730226   191.53667131
 Q     60  59  29     4.830829004230   167.60280902   198.54922815
 Q    161  60  59     2.898682202653    80.88634605    94.03919730
 Q    161  60  59     1.577100718357    56.18808365    95.28138430
 Q     66  65  30     6.420342801839   137.24187615   135.40496601
 Q    164  66  65     3.065552852064   103.12575458   131.38053615
 Q    165 164  66     1.643627259301    21.69648498    97.98639085
 Q    115 114 113     3.656168362511   100.33864212   256.61749796
 Q    167 115 114     3.055576718015   144.63979103    96.56051767
 Q    167 115 114     1.629553261114   167.46192033    91.94503924
 Q     70  68  57     5.858912951950   104.02814848   193.65580765
 Q    170  70  68     2.887078539386    83.66082388   254.04331562
 Q    171 170  70     1.590179558488    26.43306997   233.96415716
 Q    171 170  70     6.329143936924    79.53164137   107.47575615
 Q    173 171 170     2.948820601034   127.79104657   126.39064925
 Q    174 173 171     1.553947894609    24.48305923    32.07777703
 Q    133 131  38     6.531266422892   123.36961521   216.69994153
 Q    176 133 131     2.938508947484   106.35328203    58.96126811
 Q    177 176 133     1.606822919511    24.30608707    45.44748771
 Q    125  55  53     4.034554231936   152.03059138   316.88195246
 Q    179 125  55     2.901760471900    74.28422833   357.07114213
 Q    179 125  55     1.586244716688    67.14366359    21.47458395
 Q    152 144 143     4.350845633077   143.72564574    72.91214995
 Q    182 152 144     2.773008107755    78.90760724    82.39618763
 Q    182 152 144     1.541140888823    64.81926107   105.49916011
 Q    120 119 113     4.001804639180   160.85214303   146.23048749
 Q    185 120 119     2.655384636637   113.45700960   344.10316569
 Q    186 185 120     1.508706977032    28.96750328   295.35805077
 Q     57  56  31    10.350283801514   120.50394605   177.66840380
 Q    188  57  56     2.825124769782    62.93005894   229.44309980
 Q    189 188  57     1.559338983034    26.23925297   173.39843956
 Q     79  77  23     7.795893333877   153.71861697   302.21767469
 Q    191  79  77     2.767336010480    17.87723013   332.69300306
 Q    191  79  77     1.553143365487    43.51158861   353.00428353
 Q    165 164  66     4.090678774142   104.41512363   331.61267644
 Q    194 165 164     2.866409955451   122.00029662   326.13671192
 Q    195 194 165     1.534522782331    23.16719498   129.59504162
 Q     96  95  19     5.885306228947   123.20299960   189.59242992
 Q    197  96  95     3.012854090517    54.39065238   251.34410777
 Q    197  96  95     1.615246107443    31.71922538   239.09583883
 Q    114 113  89     5.343382345009   119.77208534   256.29807452
 Q    200 114 113     2.769657817926    63.60885563    65.58269540
 Q    201 200 114     1.534988141790    26.44917184   348.80847470
 Q    138 137  51     6.537278066117    94.55812975    67.64865009
 Q    203 138 137     3.032819111496    58.96949690   128.94329207
 Q    203 138 137     1.618007308316    70.25815879   109.06269295
 Q    168 167 115     4.050410976550   102.43361310   198.17841751
 Q    206 168 167     2.803808514414   171.31501816    44.01436218
 Q    207 206 168     1.564140830113    27.65316428   100.62668769
 Q    189 188  57     4.777495270591   157.41895404    26.05542014
 Q    209 189 188     2.791554717387   103.47737199   294.43589953
 Q    210 209 189     1.545999259902    27.01135343   318.31913888
 Q    148 147 146     8.702983890603    93.28774262   134.16265202
 Q    212 148 147     2.976723574697    51.49341627    42.09026046
 Q    213 212 148     1.600364870419    24.81905576   313.30002035
 Q    196 195 194     3.968649842255   128.43060660   204.58274076
 Q    215 196 195     2.701184874172   128.35527556   214.40376582
 Q    215 196 195     1.531261306205   156.05627278   204.13337467
 Q     88  86  82     7.264737467903   104.30078602   300.71299644
 Q    218  88  86     2.728937276963   104.56501692   290.67381968
 Q    219 218  88     1.520613197905    27.36371368   236.95659360
 Q    191  79  77     8.356671520030    84.94955973   109.12799927
 Q    221 191  79     2.920834461839    67.52781102   334.52704723
 Q    222 221 191     1.602706134848    24.92348357    70.63937625
 Q    181 179 125     4.161218139631   135.64777547    90.19591748
 Q    224 181 179     2.896772032954   128.81751209   185.11955611
 Q    225 224 181     1.557505813867    23.78587862   148.29695450
 Q    132 131  38     6.265973964455   108.94500330   110.36457266
 Q    227 132 131     2.931147377670    40.81931208    77.19331825
 Q    227 132 131     1.594888554304    48.54712776    44.65010457
 Q    218  88  86     9.112967939549    70.67493417   171.43689082
 Q    230 218  88     3.018478902846    34.91026320   177.99665359
 Q    230 218  88     1.605377684642    23.40387622   217.06966093
 Q    192 191  79     7.541735773061    99.40862107   269.23566018
 Q    233 192 191     2.936138225882    72.58646414   202.46334885
 Q    233 192 191     1.620873967464    46.99235502   198.59435538
 Q    128  24  23     4.089238109865    98.04006378    43.41765906
 Q    236 128  24     2.690455068144    80.20358119   258.76251295
 Q    237 236 128     1.519556033606    28.24775715   289.59083224
 Q    203 138 137     3.637955948357   134.57402627   306.29600159
 Q    239 203 138     2.764108042496    76.14515071   264.57106625
 Q    240 239 203     1.503965585743    27.56185766    77.27169966
 Q    173 171 170     3.908034058000   122.48102402   328.40949553
 Q    242 173 171     3.003059639857    65.88376513    13.70788807
 Q    242 173 171     1.622745583469    52.91693276   350.08881051
 Q     88  86  82     5.225767618902   162.16141786   143.42968695
 Q    245  88  86     3.168772660951    87.50576404   164.33172405
 Q    246 245  88     1.703480938030    23.08860974   300.90337463
 Q    245  88  86     5.174158497584   138.85008213     4.71474284
 Q    248 245  88     2.963678648685    62.71038032    44.24895558
 Q    249 248 245     1.590740884200    23.09214625   323.64136709
 Q     64  62  27     8.132631326622    86.70148243   238.23421745
 Q    251  64  62     2.874061608682    57.31699440   348.00123450
 Q    251  64  62     1.602371877942    55.76487145   315.93025593
 Q    140  33  32     4.525923679258    86.93205686   320.46122883
 Q    254 140  33     2.879957507791    68.74506631   192.42553979
 Q    254 140  33     1.562541854038    46.65855599   178.31525586
 Q    228 227 132     7.380922901909   111.63043688   235.83383137
 Q    257 228 227     2.972581856336    32.89951146   117.85194283
 Q    258 257 228     1.591638593574    23.30464103    54.78215834
 Q    158 116  72     6.299735885633    73.06858938   120.33171407
 Q    260 158 116     3.058438702589   123.90303142    65.46048727
 Q    260 158 116     1.657904889819   105.64037703    81.95293815
 Q    241 240 239     4.171717571300   103.90791384   148.82503203
 Q    263 241 240     2.860548552815   161.26871492    45.64536211
 Q    263 241 240     1.526005044554   158.91280618   325.75145284
 Q    248 245  88     5.007489005087    94.26039324   198.02105716
 Q    266 248 245     2.802024839984    61.04951623   230.57261302
 Q    266 248 245     1.551878262755    87.60331605   236.77412367
 Q    176 133 131     4.759184382728    72.26603525   205.62159987
 Q    269 176 133     3.003356910686    84.29621387   112.70204907
 Q    270 269 176     1.562656120874    23.89391174   334.79479888
 Q    108 107  36     3.903279534434   169.99348509   340.62833901
 Q    272 108 107     2.877228277578    73.67850222   118.24782809
 Q    273 272 108     1.533940884474    25.02309442    44.17373913
 Q     77  23  21     3.779735716134    95.00365365   316.74621553
 Q    275  77  23     2.933278656493   141.94541202   357.78590412
 Q    276 275  77     1.609043823017    24.74655792   194.68873500
 Q    162 161  60     3.802061356454    92.37703297   198.12699381
 Q    278 162 161     2.831122583185    67.65433787   274.61210701
 Q    278 162 161     1.568700352480    70.03039644   244.35366257
 Q    145 144 143     6.218175358167   103.03199965   121.85809211
 Q    281 145 144     2.846595032070    33.19310139   156.46927350
 Q    281 145 144     1.563113104689    56.83912584   170.31299410
 Q     55  53  22     3.334764322158    74.65991663   142.61295761
 Q    284  55  53     2.877166219530    94.18556614   184.60183926
 Q    285 284  55     1.578798046976    26.93819642   157.34435114
 Q    147 146 105     5.542377001772   161.32752207   318.02269022
 Q    287 147 146     3.000620908180   102.40844221   142.45598896
 Q    287 147 146     1.619110470173    82.93900997   156.25916559
 Q    165 164  66     4.160016517273   153.12382879   222.91446837
 Q    290 165 164     3.025096827107    93.83178145   148.02413955
 Q    290 165 164     1.639929555496    71.47078473   141.41072856
 Q    201 200 114     4.761622403173   101.32949527   179.05577118
 Q    293 201 200     2.783612138191    82.21756638   201.16851437
 Q    294 293 201     1.538938015634    26.47349612    43.85664363
 Q     59  29   6     6.576844246147   115.90472046   120.74674428
 Q    296  59  29     2.958734256537    10.01381400    20.29910923
 Q    296  59  29     1.613476459027    30.76001655    68.23227605
 Q    188  57  56     5.064959600043    57.30514418    10.01001529
 Q    299 188  57     2.673545104581    78.67262390   105.66652948
 Q    299 188  57     1.552108358132    71.22578333    74.44734173
 Q     47  43  41     4.066952313187    66.63965486   304.35218683
 Q    302  47  43     2.911405082534   144.21664807   352.22645227
 Q    303 302  47     1.582864209790    24.74292118   215.32913777
 Q    239 203 138     4.697252532232   122.94394194   178.08695928
 Q    305 239 203     2.916490938260   114.20381725    86.84081164
 Q    306 305 239     1.578798046976    24.57585588    74.30404646
 Q    153 152 144     4.175696157278    97.70851193   141.42188880
 Q    308 153 152     2.780017728840    69.14250294   108.11378519
 Q    309 308 153     1.540445584980    27.32509415   251.39357441
 Q     98  17  13     6.396353102243   139.49970575     2.47532060
 Q    311  98  17     2.925232575449     9.51362959   153.90511212
 Q    311  98  17     1.617124236994    33.95159452   133.08075713
 Q    132 131  38     4.610389600347   135.87265379   340.42137411
 Q    314 132 131     2.970358556240    83.27615800   113.73363876
 Q    315 314 132     1.602371877942    22.69839290    20.19435019
 Q    202 201 200     3.813362456074   114.60609600   239.35575913
 Q    317 202 201     2.795836882712   136.18501617    16.64462797
 Q    317 202 201     1.561284366883   142.54558790    57.72769837
 Q     62  27  26     3.855550764524    96.06805085   169.04882187
 Q    320  62  27     2.902191169045   167.93686886   326.61040537
 Q    321 320  62     1.589281024975    24.52229619   150.81607030
 Q    225 224 181     5.008380356784   107.90748100   142.54610152
 Q    323 225 224     2.910055534162   130.57931311   220.01758367
 Q    323 225 224     1.589393369443   138.34497268   252.22658961
 Q    199 197  96     4.476736881667    87.11545208   239.05035564
 Q    326 199 197     2.876855909213    91.79551989   117.25459886
 Q    327 326 199     1.569041782531    26.74452848   200.41918238
 Q    158 116  72     6.708101908126   115.51713490   313.51828384
 Q    329 158 116     2.728740981138    96.19228274     7.46233001
 Q    329 158 116     1.517792456819    93.55322977   340.35026475
 Q    197  96  95     5.526730152993    68.58597678    55.90479904
 Q    332 197  96     2.922789996052    77.55513389   272.48277820
 Q    333 332 197     1.570520455024    24.57279093   221.96979878
 Q    328 327 326     4.422887767433   109.55345882   120.55591355
 Q    335 328 327     2.895415664151    87.72743137   313.15536823
 Q    335 328 327     1.579815568828   112.19985459   307.87097438
 Q    324 323 225     5.362195720330   165.07855476   308.37096515
 Q    338 324 325     2.865537740443    56.47243220   190.86663607
 Q    338 324 325     1.559911406599    32.72631177   191.63568364
 Q    239 203 138     5.059174862203    98.35726394   113.83077832
 Q    341 239 203     2.844524347332    66.52184315   187.62953261
 Q    342 341 239     1.555670484535    27.29439066   331.80549367
 Q    299 188  57     4.586431899096   106.11323533   253.28586489
 Q    344 299 188     2.933765588544    72.09996285   357.99295621
 Q    345 344 299     1.573473631265    25.50447811   309.05390367
 Q    275  77  23     6.005197623816    75.40259961   215.33607014
 Q    347 275  77     3.020075621910    40.86392729   144.47417761
 Q    348 347 275     1.638404545948    23.15416542   199.70712881
 Q    131  38  12     5.662434367213    63.25719442   231.65611315
 Q    350 131  38     2.941727634946    91.11907893     3.76654602
 Q    350 131  38     1.609709496557    96.19864004   340.08166091
 Q    313 311  98     4.581017328441   123.45437621   162.27478041
 Q    353 313 311     2.744335218650   119.55863554   318.58399059
 Q    353 313 311     1.536383374445   144.16906212   297.39559346
 Q    340 338 324     3.632258130942    88.27000345    45.74086474
 Q    356 340 338     2.863044233409   127.22579018   280.99020945
 Q    357 356 340     1.539170045491    26.03348710   140.09420737
 Q    150 149 143     4.288970658928   126.54530823   197.88274181
 Q    359 150 149     2.684941086012    70.24399656   248.05557329
 Q    360 359 150     1.497302414303    27.31901657   294.31756056
 Q    155  33  32     8.084450711280   142.79113319    40.66556590
 Q    362 155  33     2.963558151901    26.84683384   314.09906909
 Q    363 362 155     1.606711793751    23.57412614   250.08320962
 Q    193 191  79     3.975662231914   111.32125906   235.44043468
 Q    365 193 191     2.898374195915   106.71404461   107.65948474
 Q    366 365 193     1.583089801498    25.98389179   180.95908898
 Q    264 263 241     4.010406702815   134.17446235    47.06026994
 Q    368 264 263     2.897018577236   119.87365909    73.80356292
 Q    368 264 263     1.573814025781   100.48384799    56.84497031
 Q     89  56  31     3.456132933542   113.53582996   252.55086186
 Q    371  89  56     2.991383347092   152.60767994    77.63913318
 Q    372 371  89     1.635459440358    24.54316999   156.25214257
 Q    136 135 134     4.186201929373   100.15324834   113.20325987
 Q    374 136 135     3.082339706017   155.23918756   207.26565866
 Q    374 136 135     1.643627259301   174.79277194   274.50994861
 Q    149 143  62     6.038939118942   106.27212560   311.60656809
 Q    377 149 143     3.030698917668    68.91837957    59.27910054
 Q    378 377 149     1.630648611954    22.24537011   211.09066592
 Q     41  24  23     3.287580403425    92.34122455   251.34513405
 Q    380  41  24     3.004783401285   140.75112707    32.06308804
 Q    381 380  41     1.630210559935    23.19766030   173.68924929
 Q    367 366 365     3.765726830762   107.52541267   200.02135689
 Q    383 367 366     2.834589200882   132.40620966   151.37130467
 Q    383 367 366     1.568700352480   158.41439338   152.64085994
 Q    293 201 200     3.680165837660   137.64726479   305.47405070
 Q    386 293 201     2.727039158777   105.38294186    91.43791359
 Q    386 293 201     1.538357787881   104.89075506    62.80983709
 Q    298 296  59     6.511799933594    88.85679634    75.07520322
 Q    389 298 296     2.971981128432     5.00661425   297.54865771
 Q    390 389 298     1.603708487554    23.48622804   166.15174035
 Q    344 299 188     6.649312298789   101.56514107   245.21501699
 Q    392 344 299     3.091016667087    90.50373068   203.89854836
 Q    393 392 344     1.645906985138    21.68812961    81.58864963
 Q    266 248 245     4.534870265269    77.02273033   111.77477274
 Q    395 266 248     2.909319153011    85.55707388   302.94717347
 Q    396 395 266     1.605711315836    27.55238049   315.02661165
 Q    344 299 188     3.846184627345   106.69640505   202.66852389
 Q    398 344 299     2.967351450085    70.32176484   282.68194245
 Q    398 344 299     1.609265744792    59.34982586   259.37860192
 Q    211 210 209     3.649716295667    92.02021303   229.55226778
 Q    401 211 210     3.131419327148   159.47883755   136.50609959
 Q    402 401 211     1.698967841758    24.34768622   261.73665191
 Q    122  58  56     5.116413877435    45.21027359   220.12325002
 Q    404 122  58     2.999906758013    75.01418690   199.00569186
 Q    404 122  58     1.637532474272    50.97759405   195.49440721
 Q    349 348 347     4.131288830104   117.57791063   233.03139573
 Q    407 349 348     2.814930873143   150.98808414   220.58732103
 Q    407 349 348     1.556588419699   169.45997582   292.67895032
 Q    197  96  95     4.864824575953   159.61947660   190.73435881
 Q    410 197  96     3.056569955021   101.21712874    30.52634264
 Q    410 197  96     1.606711793751   122.85312473    27.64162179
 Q    205 203 138     3.537222067424    94.97192994   166.20918071
 Q    413 205 203     2.983673506359   129.39295292   227.00640048
 Q    413 205 203     1.595112445448   145.94324944   253.93118584
 Q    296  59  29     4.471309274202   146.00644871   196.56229963
 Q    416 296  59     2.858675362546    86.75195971    75.13612663
 Q    417 416 296     1.586244716688    26.31665823    24.38626192
 Q    155  33  32     4.626125226022   133.44437143   113.87801601
 Q    419 155  33     2.916613379576    69.07028551   319.45311187
 Q    420 419 155     1.587932271387    24.87515057   335.06412927
 Q    131  38  12     4.270864678044    73.78018520   135.66308475
 Q    422 131  38     2.861235081981    85.12673745    51.23959975
 Q    423 422 131     1.554177683578    25.60071876    75.73397689
 Q    350 131  38     8.670136817564   151.55549927   148.73518289
 Q    425 350 131     2.803235314262    49.17038789    31.73259695
 Q    425 350 131     1.535918437719    27.36973358    57.00641222
 Q    188  57  56     5.774775502135    44.73103986   128.41264832
 Q    428 188  57     2.864727588721    72.91498838   301.11068090
 Q    429 428 188     1.572224887521    25.61407029   206.27571021
 Q    286 285 284     4.512965125394    84.78938709   153.80221594
 Q    431 286 285     2.612542108610   127.15080830    31.33888418
 Q    432 431 286     1.469740499052    29.20027141   235.10676691
 Q     42  41  24     6.227816034875   132.17252193   141.84350032
 Q    434  42  41     2.954386016384   170.37364785    14.91927917
 Q    435 434  42     1.623955479690    25.17512848    45.54782665
 Q    132 131  38     3.737694856940   111.41569398   231.63243519
 Q    437 132 131     3.007812447515    85.43978581   170.73196197
 Q    438 437 132     1.610818341144    22.14115785   200.25749214
 Q    287 147 146     4.680802425820   108.55383216   340.31886683
 Q    440 287 147     3.096960768928    78.36900504   314.78108121
 Q    440 287 147     1.606822919511    57.98693603   316.54984981
 Q    109 107  36     3.791951036567   160.39015875    69.07187444
 Q    443 109 107     2.986484822897    94.87687656   267.49749122
 Q    443 109 107     1.619882236469    91.55909887   243.27040334
 Q    263 241 240     5.774559061492    80.10091455    49.38989217
 Q    446 263 241     2.957164796248    60.10963685    94.63545044
 Q    446 263 241     1.547038354403    82.71311465    84.65164352
 Q    319 317 202     3.995955382694    97.68079481    31.12549623
 Q    449 319 317     2.762557278125   134.86270473    25.10303927
 Q    449 319 317     1.534639135425   160.64698096     4.70248915
 Q    136 135 134     4.548747840057    93.38301390   206.13369788
 Q    452 136 135     2.704686001779   159.27338221    37.78743748
 Q    453 452 136     1.500875649233    27.70743425   130.09725807
 Q    117 116  72     5.586754075497   119.33324748   197.78066028
 Q    455 117 116     3.010304667612    66.14793893   193.81180188
 Q    456 455 117     1.626152984727    24.07062008   339.88155028
 Q     60  59  29     3.886914471452    87.28836582   292.04953273
 Q    458  60  59     2.902129644795   147.13665086   232.38001343
 Q    459 458  60     1.597014252875    25.57469142   181.58960719
 Q    143  62  27     6.426263718107   155.53611292   181.18719259
 Q    461 143  62     2.864665259868    59.78590142   129.67868897
 Q    462 461 143     1.556129519801    25.40438817   164.82774576
 Q    351 350 131     4.536169401253   115.21642907   102.91689684
 Q    464 351 350     2.902129644795    73.71074807   152.12066900
 Q    464 351 350     1.593880654966    56.96276481   129.83301430
 Q    192 191  79     4.238887820613    96.05681458   342.81420542
 Q    467 192 191     2.955232008593    66.91908432   239.74019874
 Q    467 192 191     1.582977009663    56.07824555   214.42766531
 Q    439 438 437     3.827196982295   110.73823690   169.69643398
 Q    470 439 438     3.123540668433   174.97338278   234.21461658
 Q    471 470 439     1.636223495266    20.91211263   243.73287333
 Q    327 326 199     4.579925848948   151.47136951     9.99663371
 Q    473 327 326     2.875862691193    83.70211766    64.98234013
 Q    473 327 326     1.577213930426    63.23590617    47.17723857
 Q    226 225 224     3.719737613233    92.68857673   234.44227472
 Q    476 226 225     2.902191169045   167.44238913   208.12404234
 Q    476 226 225     1.615246107443   152.55244313   132.84520495
 Q    301 299 188     3.723959355589    90.17345633   220.39347165
 Q    479 301 299     2.869025009498   140.68116835   202.53806416
 Q    479 301 299     1.572679090878   165.50352011   219.35823565
 Q    455 117 116     4.242677166541   141.69693039     8.13122408
 Q    482 455 117     2.735929285565    81.84473517   162.82047996
 Q    482 455 117     1.502777900502    53.49202786   160.11328495
 Q    247 246 245     5.041214158454    85.23410622   262.41977035
 Q    485 247 246     2.835093083065   142.07866836   299.49152714
 Q    485 247 246     1.531611082272   169.96914174   292.69290733
 Q    126 125  55     4.336581807390   106.94255231    58.50761871
 Q    488 126 125     2.828535613191   151.66718092   177.01461134
 Q    489 488 126     1.548192085903    24.79856156    85.07238516
 Q    457 456 455     3.434833924445   105.10911791   267.14951491
 Q    491 457 456     2.997525028641   157.70835870   165.38660374
 Q    491 457 456     1.645798498371   175.57734556    43.20728685
 Q    112 110  40     4.043616534748    84.99903100   335.69998951
 Q    494 112 110     3.098517045201   151.44997905   357.24696418
 Q    495 494 112     1.630648611954    20.00507792   329.06898501
 Q    394 393 392     4.348711094749   115.48150282   150.32696813
 Q    497 394 393     3.096557162217   155.75595753   197.28653025
 Q    498 497 394     1.646774621985    21.45589146   322.23092245
 Q    289 287 147     4.169320032268    83.21605075    82.05555706
 Q    500 289 287     2.825377566058   148.87056202   238.77262116
 Q    500 289 287     1.582638585926   157.04873782   300.36272590
 Q    455 117 116     3.615110796729    75.61052060    36.39903631
 Q    503 455 117     2.964220823597   139.02565181   126.34260641
 Q    504 503 455     1.573019657329    24.88301495   100.71324231
 Q    123 122  58     5.928652469961    83.44085974   224.83608771
 Q    506 123 122     2.885036911123    32.08361205   107.87999305
 Q    506 123 122     1.597796692101    55.62510326    90.98941620
 Q    148 147 146     3.733297342414    78.27864807    78.70412571
 Q    509 148 147     3.159970184188   133.10443757   336.80570483
 Q    510 509 148     1.694126568166    22.00437684   258.68241343
 Q    158 116  72     4.262620686901   112.75053795    34.67310688
 Q    512 158 116     2.987082633985    75.44591251   327.58144718
 Q    512 158 116     1.618338335832    69.45911379   352.10766286
 Q     60  59  29     4.265677424968    83.85053898   123.64755696
 Q    515  60  59     2.873750963126    79.00332238   128.18952504
 Q    515  60  59     1.581622880237    86.40389018   152.51235835
 Q    353 313 311     4.114962727956    76.15591062    31.45598601
 Q    518 353 313     2.761199644849    87.70341174    65.30946768
 Q    518 353 313     1.543224920726    97.40541999    90.06776981
 Q    406 404 122     4.317931175975    87.93633990   269.59279796
 Q    521 406 404     2.972341579743   158.89006661   217.00022963
 Q    522 521 406     1.585906990262    23.83869213   129.32394129
 Q    229 227 132     3.793551671488   108.09057595   208.56372957
 Q    524 229 227     2.932913404402   169.23390062   314.00480757
 Q    524 229 227     1.608488884624   150.19645305     7.79526044
 Q    118 116  72     3.861104048864   102.71725623    23.99149519
 Q    527 118 116     3.030050784757   171.17903184   132.91854467
 Q    528 527 118     1.614250918921    23.94612880   158.63305979
 Q    459 458  60     4.675611710509   163.25771392   246.57300142
 Q    530 459 458     2.833203062800    73.78431275    66.91912997
 Q    531 530 459     1.523545916537    25.80630200     3.91490463
 Q    348 347 275     5.845977063623   125.07284174   142.01022584
 Q    533 348 347     2.760876300432   107.52539384   227.37602231
 Q    533 348 347     1.529277730700   112.28356557   254.22320760
 Q    209 189 188     3.835026809679   118.27878914    92.48715534
 Q    536 209 189     2.910975748645    84.05106837   353.47875230
 Q    537 536 209     1.597461407932    24.93499909    68.71536079
 Q    238 237 236     3.954678060188   121.25052416   180.81798108
 Q    539 238 237     3.041461230481   151.42818075   121.12930211
 Q    539 238 237     1.600587995533   174.71777638   134.94722707
 Q    307 306 305     3.959461055152   124.23430566   126.81722091
 Q    542 307 306     2.970478777167   149.21934293   309.46249142
 Q    542 307 306     1.614803877152   160.59256805   255.83751411
 Q    107  36  35     3.583161941018    92.76095018    79.68466077
 Q    545 107  36     3.050956844544   135.68273204   228.35559345
 Q    546 545 107     1.632946457137    23.02215776   214.88396304
 Q    528 527 529     4.369355771117   155.59365490   190.40169712
 Q    548 528 527     2.977683150360    94.28782486   217.45093396
 Q    548 528 527     1.590291839481    73.66376908   207.58680602
 Q    186 185 120     5.514828283556   110.90616260   337.74446130
 Q    551 186 185     2.755956794534    68.24725714    10.35515402
 Q    551 186 185     1.538125635493    94.96308419     6.62817716
 Q    154 153 152     6.383639209525   105.11844681    96.94442728
 Q    554 154 153     2.728217456555    31.57402413   142.53132467
 Q    555 554 154     1.527057744285    26.98739167   160.46703047
 Q    101  94  92     4.309652926075   101.78629563   260.20951265
 Q    557 101  94     2.793600749520   161.43219742   291.22350073
 Q    558 557 101     1.536499586644    25.79667671   278.05496169
 Q    225 224 181     3.819351103475   119.50180327   298.88223996
 Q    560 225 224     2.945124690302    92.11777089   155.32562927
 Q    560 225 224     1.591414213705    76.19994646   173.75792428
 Q    451 449 319     3.790538150334   115.33707299   263.19958400
 Q    563 451 449     2.941545539125   153.29184550   299.21723861
 Q    564 563 451     1.583089801498    24.86879829   178.53926512
 Q    187 186 185     3.728367884048   105.04208372   205.37396711
 Q    566 187 186     2.818987519604   147.62566285   243.65992296
 Q    567 566 187     1.571997736629    27.23064881   215.80594368
 Q    113  89  56     4.644922235308    86.32168182   113.28338109
 Q    569 113  89     3.088820808939    77.54646527    27.49737084
 Q    570 569 113     1.637096264228    22.05505335   184.55131233
 Q    277 276 275     4.055345238743   137.37992703   209.91459290
 Q    572 277 276     3.000144826957   173.85101213   268.31222863
 Q    573 572 277     1.621534784493    22.64193124   187.77323752
 Q    295 294 293     4.035925934839    93.48746553   159.99982586
 Q    575 295 294     3.069103742863   130.92516687    25.58030159
 Q    575 295 294     1.600587995533   146.04068243     3.67680554
 Q    322 321 320     4.012676706735   103.34857007   239.28296025
 Q    578 322 321     2.827146507062   145.41878387   296.83522662
 Q    579 578 322     1.540909155735    25.64931189   143.77915707
 Q    492 491 457     4.359045654738   122.08963172   326.56373934
 Q    581 492 491     3.023620867639    76.29238193   163.36820465
 Q    582 581 492     1.597349630903    23.00658710   351.02570175
 Q    177 176 133     4.111359679488    89.98306412   339.55386352
 Q    584 177 176     2.864727588721    95.54164031   213.32502360
 Q    585 584 177     1.524248929379    26.21403984   227.18824988
 Q    328 327 326     4.350968747569   141.54227506   194.27335172
 Q    587 328 327     2.971260094627   152.14124789   207.22347167
 Q    587 328 327     1.604153776606   163.85391319   271.15486294
 Q    298 296  59     3.691017806185   119.18069109   197.14265950
 Q    590 298 296     2.977503253479   153.25583048     4.32933781
 Q    591 590 298     1.602149001263    22.67461229   172.98163840
 Q    161  60  59     4.206455667291   113.08093233   266.74700595
 Q    593 161  60     2.807626858161    79.29529429   117.08267487
 Q    594 593 161     1.533009388481    26.87498771    45.17850747
 Q     98  17  13     3.668892460662    83.31175260   292.71728978
 Q    596  98  17     2.889551306350   128.35304910   337.97571074
 Q    597 596  98     1.565852206856    26.56070906   166.13863519
 Q    342 341 239     3.637955948357   156.08385741   160.19997884
 Q    599 342 341     2.933522132621    99.27963351   321.72597790
 Q    599 342 341     1.554866846727    83.65699207   302.99012919
 Q    352 350 131     3.845488212221    84.49136516   227.22195301
 Q    602 352 350     2.977383316186   145.90911331     1.55963577
 Q    602 352 350     1.609820415385   169.26657839     6.85392847
 Q    445 443 109     3.404130648885    87.49091010   205.34571825
 Q    605 445 443     2.825503955714   145.69881811   270.63909389
 Q    605 445 443     1.555326119177   170.54998670   265.50638497
 Q     42  41  24     4.647996459869   154.60000811    58.01677242
 Q    608  42  41     3.007812447515    79.61802427   175.69508757
 Q    609 608  42     1.611040018478    21.65122757   318.05536164
 Q    216 215 196     3.915383039085   115.56400502    32.37604567
 Q    611 216 215     2.833959222165    81.62628343   195.28247554
 Q    611 216 215     1.560826847644    64.91630292   214.93489704
 Q    473 327 326     4.188632433527    73.52024130   301.78463389
 Q    614 473 327     2.809343419697   124.04946707   248.68036781
 Q    614 473 327     1.561627418346   146.10981157   268.54861958
 Q    151 150 149     3.693194042756   106.04334236   101.50919458
 Q    617 151 150     3.012083562325   149.46170355    73.29140191
 Q    618 617 151     1.616461616915    23.33637370   136.22617747
 Q    427 425 350     4.076993807091    95.87540791    21.67489328
 Q    620 427 425     2.839686877656   153.28000921   241.19311026
 Q    620 427 425     1.535918437719   159.99342524   315.06072853
 Q    151 150 149     3.989112950031   107.04435915   201.33490677
 Q    623 151 150     2.891589747193   139.09516774    11.48433624
 Q    624 623 151     1.579815568828    26.37103710   138.31053073
 Q    334 333 332     3.883697549289   121.87314593   151.16465283
 Q    626 334 333     2.791746596599   117.26326179   154.18235260
 Q    627 626 334     1.543803319203    26.89032514   178.09825591

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
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

-------------------------------------
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 final091.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    628
Number of basis functions                   ...   2932
Number of shells                            ...   1172
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            ...   2605
   # of shells in Aux-J                     ...    915
   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 (  0.5 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  3.0 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    280358
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    333021
          la=0 lb=0:  74200 shell pairs
          la=1 lb=0:  80550 shell pairs
          la=1 lb=1:  21871 shell pairs
          la=2 lb=0:  41892 shell pairs
          la=2 lb=1:  23681 shell pairs
          la=2 lb=2:   6234 shell pairs
          la=3 lb=0:  16430 shell pairs
          la=3 lb=1:   9533 shell pairs
          la=3 lb=2:   4928 shell pairs
          la=3 lb=3:   1039 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5937.884531509898 Eh

SHARK setup successfully completed in   9.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 391.1 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       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final091.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5937.8845315099 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                        ... 1.285e-06
Time for diagonalization                   ...    1.148 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.361 sec
Total time needed                          ...    2.557 sec

Time for model grid setup =    2.134 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 (   2.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.964440385
     EX              =   -312.302154565
     EC              =    -12.314938268
     EX+EC           =   -324.617092833
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.3 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                  ...   462663
Total number of batches                      ...     7404
Average number of points per batch           ...       62
Average number of grid points per atom       ...      737
Time for grid setup =    7.342 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                  ...    58716
Total number of batches                      ...     1128
Average number of points per batch           ...       52
Average number of grid points per atom       ...       93
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                  ...   127736
Total number of batches                      ...     2160
Average number of points per batch           ...       59
Average number of grid points per atom       ...      203
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                  ...   272938
Total number of batches                      ...     4433
Average number of points per batch           ...       61
Average number of grid points per atom       ...      435
UseSFitting                                  ... on

Time for X-Grid setup             =   14.296 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.212 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2842.9968261213   0.000000000000 2.46192393  0.00184679  0.3965966 0.7000
  1  -2844.6058576301  -1.609031508774 1.83338399  0.00136457  0.1534796 0.7000
                               ***Turning on DIIS***
  2  -2845.1194470649  -0.513589434785 0.93001375  0.00093982  0.0332852 0.0000
  3  -2846.0437159184  -0.924268853522 1.66376800  0.00122562  0.0907599 0.0000
  4  -2846.2185693150  -0.174853396617 0.37534740  0.00029615  0.0162742 0.0000
  5  -2846.2244783842  -0.005909069144 0.14467646  0.00010221  0.0051606 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  -2846.22487080  -0.0003924205  0.000188  0.000188  0.016626  0.000021
               *** Restarting incremental Fock matrix formation ***
  7  -2846.22495905  -0.0000882483  0.000099  0.000302  0.073091  0.000068
  8  -2846.22496170  -0.0000026505  0.000079  0.000088  0.005884  0.000012
  9  -2846.22496807  -0.0000063673  0.000018  0.000047  0.008651  0.000013
 10  -2846.22496826  -0.0000001925  0.000014  0.000011  0.007141  0.000005
 11  -2846.22496847  -0.0000002019  0.000003  0.000012  0.009551  0.000008
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.471343471 Eh
New exchange energy                            =    -63.471312564 Eh
Exchange energy change after final integration =      0.000030907 Eh
Total energy after final integration           =  -2846.224937552 Eh
Final COS-X integration done in                =   100.511 sec

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

Total Energy       :        -2846.22493755 Eh          -77449.71802 eV

Components:
Nuclear Repulsion  :         5937.88453151 Eh          161578.05257 eV
Electronic Energy  :        -8784.10946906 Eh         -239027.77059 eV
One Electron Energy:       -15867.54382763 Eh         -431777.81871 eV
Two Electron Energy:         7083.43435857 Eh          192750.04812 eV
Max COSX asymmetry :            0.00002244 Eh               0.00061 eV

Virial components:
Potential Energy   :        -5509.56657025 Eh         -149922.92831 eV
Kinetic Energy     :         2663.34163270 Eh           72473.21029 eV
Virial Ratio       :            2.06866686


DFT components:
N(Alpha)           :      179.999776136323 electrons
N(Beta)            :      179.999776136323 electrons
N(Total)           :      359.999552272646 electrons
E(X)               :     -252.812119950692 Eh       
E(C)               :      -14.603721919400 Eh       
E(XC)              :     -267.415841870092 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    5.6962e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.8834e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0365e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7556e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3486e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final091.orca.gbw) ****
             **** DENSITY final091.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final091.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final091.orca.gbw) ****
             **** DENSITY final091.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.193069      -522.2700 
   1   2.0000     -19.186765      -522.0984 
   2   2.0000     -19.182159      -521.9731 
   3   2.0000     -19.180113      -521.9174 
   4   2.0000     -19.179523      -521.9014 
   5   2.0000     -19.175541      -521.7930 
   6   2.0000     -19.171177      -521.6742 
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 1330   0.0000       2.411182        65.6116 
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 1364   0.0000       2.499081        68.0034 
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 1387   0.0000       2.564517        69.7841 
 1388   0.0000       2.565655        69.8150 
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 1767   0.0000       4.038616       109.8963 
 1768   0.0000       4.040181       109.9389 
 1769   0.0000       4.042742       110.0086 
 1770   0.0000       4.043371       110.0257 
 1771   0.0000       4.045332       110.0791 
 1772   0.0000       4.046967       110.1236 
 1773   0.0000       4.048645       110.1692 
 1774   0.0000       4.049999       110.2061 
 1775   0.0000       4.052257       110.2675 
 1776   0.0000       4.054543       110.3297 
 1777   0.0000       4.057007       110.3968 
 1778   0.0000       4.057378       110.4069 
 1779   0.0000       4.060261       110.4853 
 1780   0.0000       4.061721       110.5250 
 1781   0.0000       4.063551       110.5748 
 1782   0.0000       4.064762       110.6078 
 1783   0.0000       4.066305       110.6498 
 1784   0.0000       4.067350       110.6782 
 1785   0.0000       4.072667       110.8229 
 1786   0.0000       4.075374       110.8966 
 1787   0.0000       4.077281       110.9485 
 1788   0.0000       4.078553       110.9831 
 1789   0.0000       4.078834       110.9907 
 1790   0.0000       4.081043       111.0508 
 1791   0.0000       4.082608       111.0934 
 1792   0.0000       4.089363       111.2772 
 1793   0.0000       4.091718       111.3413 
 1794   0.0000       4.092421       111.3604 
 1795   0.0000       4.093988       111.4031 
 1796   0.0000       4.096417       111.4692 
 1797   0.0000       4.099094       111.5420 
 1798   0.0000       4.100435       111.5785 
 1799   0.0000       4.101879       111.6178 
 1800   0.0000       4.102832       111.6437 
 1801   0.0000       4.104840       111.6984 
 1802   0.0000       4.107832       111.7798 
 1803   0.0000       4.109221       111.8176 
 1804   0.0000       4.111951       111.8919 
 1805   0.0000       4.113977       111.9470 
 1806   0.0000       4.115274       111.9823 
 1807   0.0000       4.119336       112.0928 
 1808   0.0000       4.121706       112.1573 
 1809   0.0000       4.123726       112.2123 
 1810   0.0000       4.127140       112.3052 
 1811   0.0000       4.128085       112.3309 
 1812   0.0000       4.129712       112.3752 
 1813   0.0000       4.130154       112.3872 
 1814   0.0000       4.132523       112.4517 
 1815   0.0000       4.135198       112.5244 
 1816   0.0000       4.137196       112.5788 
 1817   0.0000       4.137891       112.5977 
 1818   0.0000       4.140349       112.6646 
 1819   0.0000       4.142937       112.7350 
 1820   0.0000       4.143464       112.7494 
 1821   0.0000       4.146773       112.8394 
 1822   0.0000       4.148303       112.8811 
 1823   0.0000       4.149725       112.9198 
 1824   0.0000       4.151496       112.9679 
 1825   0.0000       4.155824       113.0857 
 1826   0.0000       4.158986       113.1717 
 1827   0.0000       4.160823       113.2218 
 1828   0.0000       4.162455       113.2662 
 1829   0.0000       4.165787       113.3568 
 1830   0.0000       4.167616       113.4066 
 1831   0.0000       4.168569       113.4325 
 1832   0.0000       4.171046       113.4999 
 1833   0.0000       4.173034       113.5540 
 1834   0.0000       4.175082       113.6098 
 1835   0.0000       4.179122       113.7197 
 1836   0.0000       4.183885       113.8493 
 1837   0.0000       4.184139       113.8562 
 1838   0.0000       4.186578       113.9226 
 1839   0.0000       4.187970       113.9605 
 1840   0.0000       4.188341       113.9706 
 1841   0.0000       4.192636       114.0874 
 1842   0.0000       4.194994       114.1516 
 1843   0.0000       4.198385       114.2439 
 1844   0.0000       4.199528       114.2750 
 1845   0.0000       4.201709       114.3343 
 1846   0.0000       4.202974       114.3687 
 1847   0.0000       4.205268       114.4312 
 1848   0.0000       4.206682       114.4696 
 1849   0.0000       4.212920       114.6394 
 1850   0.0000       4.213964       114.6678 
 1851   0.0000       4.216754       114.7437 
 1852   0.0000       4.218170       114.7823 
 1853   0.0000       4.220821       114.8544 
 1854   0.0000       4.221466       114.8719 
 1855   0.0000       4.225691       114.9869 
 1856   0.0000       4.227277       115.0300 
 1857   0.0000       4.230154       115.1083 
 1858   0.0000       4.231450       115.1436 
 1859   0.0000       4.235918       115.2652 
 1860   0.0000       4.237214       115.3005 
 1861   0.0000       4.240087       115.3786 
 1862   0.0000       4.242894       115.4550 
 1863   0.0000       4.245725       115.5321 
 1864   0.0000       4.247969       115.5931 
 1865   0.0000       4.249164       115.6256 
 1866   0.0000       4.252064       115.7045 
 1867   0.0000       4.255651       115.8022 
 1868   0.0000       4.257323       115.8476 
 1869   0.0000       4.262499       115.9885 
 1870   0.0000       4.264127       116.0328 
 1871   0.0000       4.270782       116.2139 
 1872   0.0000       4.272905       116.2717 
 1873   0.0000       4.273115       116.2774 
 1874   0.0000       4.274282       116.3091 
 1875   0.0000       4.276726       116.3756 
 1876   0.0000       4.285897       116.6252 
 1877   0.0000       4.288334       116.6915 
 1878   0.0000       4.290399       116.7477 
 1879   0.0000       4.291477       116.7770 
 1880   0.0000       4.292586       116.8072 
 1881   0.0000       4.297341       116.9366 
 1882   0.0000       4.300617       117.0257 
 1883   0.0000       4.304651       117.1355 
 1884   0.0000       4.308862       117.2501 
 1885   0.0000       4.312080       117.3377 
 1886   0.0000       4.314900       117.4144 
 1887   0.0000       4.321635       117.5977 
 1888   0.0000       4.323519       117.6489 
 1889   0.0000       4.325628       117.7063 
 1890   0.0000       4.327084       117.7459 
 1891   0.0000       4.329374       117.8083 
 1892   0.0000       4.337106       118.0187 
 1893   0.0000       4.337561       118.0310 
 1894   0.0000       4.338907       118.0677 
 1895   0.0000       4.340878       118.1213 
 1896   0.0000       4.341736       118.1446 
 1897   0.0000       4.345916       118.2584 
 1898   0.0000       4.351831       118.4193 
 1899   0.0000       4.354925       118.5035 
 1900   0.0000       4.357923       118.5851 
 1901   0.0000       4.360643       118.6591 
 1902   0.0000       4.361861       118.6923 
 1903   0.0000       4.366417       118.8162 
 1904   0.0000       4.375370       119.0599 
 1905   0.0000       4.377682       119.1228 
 1906   0.0000       4.381656       119.2309 
 1907   0.0000       4.383976       119.2941 
 1908   0.0000       4.387168       119.3809 
 1909   0.0000       4.393184       119.5446 
 1910   0.0000       4.394453       119.5792 
 1911   0.0000       4.396277       119.6288 
 1912   0.0000       4.404086       119.8413 
 1913   0.0000       4.407248       119.9273 
 1914   0.0000       4.410920       120.0272 
 1915   0.0000       4.415890       120.1625 
 1916   0.0000       4.418918       120.2449 
 1917   0.0000       4.422846       120.3518 
 1918   0.0000       4.426496       120.4511 
 1919   0.0000       4.432246       120.6076 
 1920   0.0000       4.435178       120.6873 
 1921   0.0000       4.441340       120.8550 
 1922   0.0000       4.443053       120.9016 
 1923   0.0000       4.447778       121.0302 
 1924   0.0000       4.451420       121.1293 
 1925   0.0000       4.456382       121.2643 
 1926   0.0000       4.456928       121.2792 
 1927   0.0000       4.463766       121.4653 
 1928   0.0000       4.469289       121.6155 
 1929   0.0000       4.472300       121.6975 
 1930   0.0000       4.473902       121.7411 
 1931   0.0000       4.474921       121.7688 
 1932   0.0000       4.479354       121.8894 
 1933   0.0000       4.487453       122.1098 
 1934   0.0000       4.493593       122.2769 
 1935   0.0000       4.498073       122.3988 
 1936   0.0000       4.500957       122.4773 
 1937   0.0000       4.507148       122.6457 
 1938   0.0000       4.510930       122.7487 
 1939   0.0000       4.514241       122.8387 
 1940   0.0000       4.517644       122.9313 
 1941   0.0000       4.523698       123.0961 
 1942   0.0000       4.527394       123.1966 
 1943   0.0000       4.534303       123.3847 
 1944   0.0000       4.539645       123.5300 
 1945   0.0000       4.541458       123.5793 
 1946   0.0000       4.547537       123.7448 
 1947   0.0000       4.554221       123.9266 
 1948   0.0000       4.556171       123.9797 
 1949   0.0000       4.561924       124.1363 
 1950   0.0000       4.571489       124.3965 
 1951   0.0000       4.573869       124.4613 
 1952   0.0000       4.576284       124.5270 
 1953   0.0000       4.578240       124.5802 
 1954   0.0000       4.585277       124.7717 
 1955   0.0000       4.589599       124.8893 
 1956   0.0000       4.597002       125.0908 
 1957   0.0000       4.604349       125.2907 
 1958   0.0000       4.607998       125.3900 
 1959   0.0000       4.615213       125.5863 
 1960   0.0000       4.623217       125.8041 
 1961   0.0000       4.629036       125.9625 
 1962   0.0000       4.634247       126.1043 
 1963   0.0000       4.641351       126.2976 
 1964   0.0000       4.643598       126.3587 
 1965   0.0000       4.648806       126.5004 
 1966   0.0000       4.652959       126.6135 
 1967   0.0000       4.656896       126.7206 
 1968   0.0000       4.663336       126.8958 
 1969   0.0000       4.668936       127.0482 
 1970   0.0000       4.677050       127.2690 
 1971   0.0000       4.678441       127.3069 
 1972   0.0000       4.686565       127.5279 
 1973   0.0000       4.692773       127.6968 
 1974   0.0000       4.700562       127.9088 
 1975   0.0000       4.702298       127.9560 
 1976   0.0000       4.707742       128.1042 
 1977   0.0000       4.710113       128.1687 
 1978   0.0000       4.712807       128.2420 
 1979   0.0000       4.713813       128.2694 
 1980   0.0000       4.716488       128.3422 
 1981   0.0000       4.721664       128.4830 
 1982   0.0000       4.724619       128.5634 
 1983   0.0000       4.728886       128.6795 
 1984   0.0000       4.730199       128.7152 
 1985   0.0000       4.733941       128.8171 
 1986   0.0000       4.736972       128.8996 
 1987   0.0000       4.739626       128.9718 
 1988   0.0000       4.741269       129.0165 
 1989   0.0000       4.743953       129.0895 
 1990   0.0000       4.745546       129.1329 
 1991   0.0000       4.746916       129.1702 
 1992   0.0000       4.747935       129.1979 
 1993   0.0000       4.753491       129.3491 
 1994   0.0000       4.754162       129.3673 
 1995   0.0000       4.756659       129.4353 
 1996   0.0000       4.760569       129.5417 
 1997   0.0000       4.760799       129.5479 
 1998   0.0000       4.765115       129.6654 
 1999   0.0000       4.768473       129.7568 
 2000   0.0000       4.769548       129.7860 
 2001   0.0000       4.770723       129.8180 
 2002   0.0000       4.775635       129.9516 
 2003   0.0000       4.777767       130.0097 
 2004   0.0000       4.780030       130.0712 
 2005   0.0000       4.782035       130.1258 
 2006   0.0000       4.782560       130.1401 
 2007   0.0000       4.785992       130.2335 
 2008   0.0000       4.790719       130.3621 
 2009   0.0000       4.792081       130.3992 
 2010   0.0000       4.794023       130.4520 
 2011   0.0000       4.799563       130.6028 
 2012   0.0000       4.804318       130.7321 
 2013   0.0000       4.804887       130.7476 
 2014   0.0000       4.809913       130.8844 
 2015   0.0000       4.813078       130.9705 
 2016   0.0000       4.815414       131.0341 
 2017   0.0000       4.817172       131.0819 
 2018   0.0000       4.819193       131.1369 
 2019   0.0000       4.820320       131.1676 
 2020   0.0000       4.829415       131.4151 
 2021   0.0000       4.833853       131.5358 
 2022   0.0000       4.835557       131.5822 
 2023   0.0000       4.836319       131.6029 
 2024   0.0000       4.840890       131.7273 
 2025   0.0000       4.841790       131.7518 
 2026   0.0000       4.845828       131.8617 
 2027   0.0000       4.848459       131.9333 
 2028   0.0000       4.852820       132.0519 
 2029   0.0000       4.853283       132.0646 
 2030   0.0000       4.856463       132.1511 
 2031   0.0000       4.860538       132.2620 
 2032   0.0000       4.861398       132.2854 
 2033   0.0000       4.864459       132.3687 
 2034   0.0000       4.868208       132.4707 
 2035   0.0000       4.869781       132.5135 
 2036   0.0000       4.872125       132.5772 
 2037   0.0000       4.873601       132.6174 
 2038   0.0000       4.876134       132.6864 
 2039   0.0000       4.878050       132.7385 
 2040   0.0000       4.878976       132.7637 
 2041   0.0000       4.883243       132.8798 
 2042   0.0000       4.885298       132.9357 
 2043   0.0000       4.890383       133.0741 
 2044   0.0000       4.892067       133.1199 
 2045   0.0000       4.894999       133.1997 
 2046   0.0000       4.897554       133.2692 
 2047   0.0000       4.899204       133.3141 
 2048   0.0000       4.900716       133.3553 
 2049   0.0000       4.907100       133.5290 
 2050   0.0000       4.910882       133.6319 
 2051   0.0000       4.913875       133.7133 
 2052   0.0000       4.914378       133.7270 
 2053   0.0000       4.918374       133.8357 
 2054   0.0000       4.922663       133.9525 
 2055   0.0000       4.926704       134.0624 
 2056   0.0000       4.928171       134.1023 
 2057   0.0000       4.930089       134.1546 
 2058   0.0000       4.935301       134.2964 
 2059   0.0000       4.940065       134.4260 
 2060   0.0000       4.942103       134.4815 
 2061   0.0000       4.945691       134.5791 
 2062   0.0000       4.946565       134.6029 
 2063   0.0000       4.950083       134.6986 
 2064   0.0000       4.952357       134.7605 
 2065   0.0000       4.954730       134.8250 
 2066   0.0000       4.958803       134.9359 
 2067   0.0000       4.959557       134.9564 
 2068   0.0000       4.964800       135.0991 
 2069   0.0000       4.971667       135.2859 
 2070   0.0000       4.972790       135.3165 
 2071   0.0000       4.974919       135.3744 
 2072   0.0000       4.978811       135.4803 
 2073   0.0000       4.982473       135.5800 
 2074   0.0000       4.985341       135.6580 
 2075   0.0000       4.990267       135.7921 
 2076   0.0000       4.995285       135.9286 
 2077   0.0000       4.997184       135.9803 
 2078   0.0000       4.998625       136.0195 
 2079   0.0000       5.002486       136.1246 
 2080   0.0000       5.003949       136.1644 
 2081   0.0000       5.005634       136.2102 
 2082   0.0000       5.011008       136.3565 
 2083   0.0000       5.016377       136.5025 
 2084   0.0000       5.022244       136.6622 
 2085   0.0000       5.024704       136.7291 
 2086   0.0000       5.025311       136.7457 
 2087   0.0000       5.031372       136.9106 
 2088   0.0000       5.032241       136.9342 
 2089   0.0000       5.038082       137.0932 
 2090   0.0000       5.041050       137.1739 
 2091   0.0000       5.044962       137.2804 
 2092   0.0000       5.046348       137.3181 
 2093   0.0000       5.051731       137.4646 
 2094   0.0000       5.053256       137.5061 
 2095   0.0000       5.054891       137.5506 
 2096   0.0000       5.057103       137.6108 
 2097   0.0000       5.061429       137.7285 
 2098   0.0000       5.064871       137.8221 
 2099   0.0000       5.068260       137.9144 
 2100   0.0000       5.074986       138.0974 
 2101   0.0000       5.081147       138.2650 
 2102   0.0000       5.085547       138.3848 
 2103   0.0000       5.088936       138.4770 
 2104   0.0000       5.090751       138.5264 
 2105   0.0000       5.096179       138.6741 
 2106   0.0000       5.099127       138.7543 
 2107   0.0000       5.104374       138.8971 
 2108   0.0000       5.106326       138.9502 
 2109   0.0000       5.107756       138.9891 
 2110   0.0000       5.112327       139.1135 
 2111   0.0000       5.118108       139.2708 
 2112   0.0000       5.122848       139.3998 
 2113   0.0000       5.129027       139.5679 
 2114   0.0000       5.132111       139.6518 
 2115   0.0000       5.138477       139.8251 
 2116   0.0000       5.141353       139.9033 
 2117   0.0000       5.145861       140.0260 
 2118   0.0000       5.148206       140.0898 
 2119   0.0000       5.152156       140.1973 
 2120   0.0000       5.154717       140.2670 
 2121   0.0000       5.155327       140.2836 
 2122   0.0000       5.165649       140.5644 
 2123   0.0000       5.167293       140.6092 
 2124   0.0000       5.170914       140.7077 
 2125   0.0000       5.177801       140.8951 
 2126   0.0000       5.185906       141.1157 
 2127   0.0000       5.188744       141.1929 
 2128   0.0000       5.194608       141.3525 
 2129   0.0000       5.202255       141.5606 
 2130   0.0000       5.204062       141.6097 
 2131   0.0000       5.210832       141.7940 
 2132   0.0000       5.214070       141.8821 
 2133   0.0000       5.217993       141.9888 
 2134   0.0000       5.221594       142.0868 
 2135   0.0000       5.222297       142.1059 
 2136   0.0000       5.227089       142.2363 
 2137   0.0000       5.237947       142.5318 
 2138   0.0000       5.239615       142.5772 
 2139   0.0000       5.241863       142.6384 
 2140   0.0000       5.244259       142.7035 
 2141   0.0000       5.254850       142.9917 
 2142   0.0000       5.260611       143.1485 
 2143   0.0000       5.263883       143.2375 
 2144   0.0000       5.272228       143.4646 
 2145   0.0000       5.280196       143.6814 
 2146   0.0000       5.286674       143.8577 
 2147   0.0000       5.292241       144.0092 
 2148   0.0000       5.293486       144.0431 
 2149   0.0000       5.301749       144.2679 
 2150   0.0000       5.305769       144.3773 
 2151   0.0000       5.312396       144.5576 
 2152   0.0000       5.325252       144.9075 
 2153   0.0000       5.332329       145.1001 
 2154   0.0000       5.335448       145.1849 
 2155   0.0000       5.340067       145.3106 
 2156   0.0000       5.347451       145.5115 
 2157   0.0000       5.354359       145.6995 
 2158   0.0000       5.360417       145.8644 
 2159   0.0000       5.365011       145.9894 
 2160   0.0000       5.379281       146.3777 
 2161   0.0000       5.385011       146.5336 
 2162   0.0000       5.388071       146.6169 
 2163   0.0000       5.394960       146.8043 
 2164   0.0000       5.395565       146.8208 
 2165   0.0000       5.397512       146.8738 
 2166   0.0000       5.415814       147.3718 
 2167   0.0000       5.419296       147.4666 
 2168   0.0000       5.425088       147.6241 
 2169   0.0000       5.431880       147.8090 
 2170   0.0000       5.441932       148.0825 
 2171   0.0000       5.445669       148.1842 
 2172   0.0000       5.451771       148.3502 
 2173   0.0000       5.459375       148.5571 
 2174   0.0000       5.471635       148.8908 
 2175   0.0000       5.480709       149.1377 
 2176   0.0000       5.486570       149.2972 
 2177   0.0000       5.488525       149.3504 
 2178   0.0000       5.498214       149.6140 
 2179   0.0000       5.502538       149.7317 
 2180   0.0000       5.507656       149.8710 
 2181   0.0000       5.513082       150.0186 
 2182   0.0000       5.527767       150.4182 
 2183   0.0000       5.530960       150.5051 
 2184   0.0000       5.542693       150.8243 
 2185   0.0000       5.558125       151.2443 
 2186   0.0000       5.572343       151.6312 
 2187   0.0000       5.576677       151.7491 
 2188   0.0000       5.594633       152.2377 
 2189   0.0000       5.600143       152.3876 
 2190   0.0000       5.607387       152.5847 
 2191   0.0000       5.621175       152.9599 
 2192   0.0000       5.631441       153.2393 
 2193   0.0000       5.641564       153.5148 
 2194   0.0000       5.651653       153.7893 
 2195   0.0000       5.659876       154.0131 
 2196   0.0000       5.667597       154.2231 
 2197   0.0000       5.669021       154.2619 
 2198   0.0000       5.676594       154.4680 
 2199   0.0000       5.683730       154.6621 
 2200   0.0000       5.693167       154.9190 
 2201   0.0000       5.698620       155.0673 
 2202   0.0000       5.705336       155.2501 
 2203   0.0000       5.707174       155.3001 
 2204   0.0000       5.716004       155.5404 
 2205   0.0000       5.718205       155.6003 
 2206   0.0000       5.730065       155.9230 
 2207   0.0000       5.740125       156.1967 
 2208   0.0000       5.742871       156.2715 
 2209   0.0000       5.749599       156.4545 
 2210   0.0000       5.751429       156.5043 
 2211   0.0000       5.762255       156.7989 
 2212   0.0000       5.767022       156.9286 
 2213   0.0000       5.768983       156.9820 
 2214   0.0000       5.774829       157.1411 
 2215   0.0000       5.778180       157.2323 
 2216   0.0000       5.786705       157.4643 
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 2218   0.0000       5.800849       157.8491 
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 2220   0.0000       5.825819       158.5286 
 2221   0.0000       5.831391       158.6802 
 2222   0.0000       5.846976       159.1043 
 2223   0.0000       5.864924       159.5927 
 2224   0.0000       5.879655       159.9935 
 2225   0.0000       5.884083       160.1140 
 2226   0.0000       5.899887       160.5441 
 2227   0.0000       5.932463       161.4305 
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 2229   0.0000       5.952767       161.9830 
 2230   0.0000       5.958530       162.1399 
 2231   0.0000       5.963090       162.2639 
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 2236   0.0000       5.994599       163.1213 
 2237   0.0000       5.998387       163.2244 
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 2239   0.0000       6.002978       163.3493 
 2240   0.0000       6.014159       163.6536 
 2241   0.0000       6.016237       163.7101 
 2242   0.0000       6.022217       163.8729 
 2243   0.0000       6.023069       163.8961 
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 2246   0.0000       6.032031       164.1399 
 2247   0.0000       6.035976       164.2472 
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 2253   0.0000       6.065203       165.0426 
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 2257   0.0000       6.092251       165.7786 
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 2260   0.0000       6.108178       166.2120 
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 2268   0.0000       6.133582       166.9033 
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 2271   0.0000       6.145391       167.2246 
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 2276   0.0000       6.161378       167.6596 
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 2286   0.0000       6.199029       168.6842 
 2287   0.0000       6.200561       168.7259 
 2288   0.0000       6.205877       168.8705 
 2289   0.0000       6.207226       168.9072 
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 2292   0.0000       6.222216       169.3151 
 2293   0.0000       6.227460       169.4578 
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 2298   0.0000       6.250065       170.0729 
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 2303   0.0000       6.283746       170.9894 
 2304   0.0000       6.287634       171.0952 
 2305   0.0000       6.293261       171.2483 
 2306   0.0000       6.302796       171.5078 
 2307   0.0000       6.313557       171.8006 
 2308   0.0000       6.317909       171.9190 
 2309   0.0000       6.323146       172.0615 
 2310   0.0000       6.325028       172.1128 
 2311   0.0000       6.332134       172.3061 
 2312   0.0000       6.333967       172.3560 
 2313   0.0000       6.350759       172.8129 
 2314   0.0000       6.355321       172.9371 
 2315   0.0000       6.360456       173.0768 
 2316   0.0000       6.360859       173.0878 
 2317   0.0000       6.368225       173.2882 
 2318   0.0000       6.374131       173.4489 
 2319   0.0000       6.381953       173.6618 
 2320   0.0000       6.389617       173.8703 
 2321   0.0000       6.397180       174.0761 
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 2325   0.0000       6.442818       175.3180 
 2326   0.0000       6.459066       175.7601 
 2327   0.0000       6.480755       176.3503 
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 2329   0.0000       6.487965       176.5465 
 2330   0.0000       6.491957       176.6551 
 2331   0.0000       6.498636       176.8369 
 2332   0.0000       6.500765       176.8948 
 2333   0.0000       6.505755       177.0306 
 2334   0.0000       6.512607       177.2170 
 2335   0.0000       6.517420       177.3480 
 2336   0.0000       6.520539       177.4329 
 2337   0.0000       6.523826       177.5223 
 2338   0.0000       6.528390       177.6465 
 2339   0.0000       6.530020       177.6909 
 2340   0.0000       6.536484       177.8668 
 2341   0.0000       6.538398       177.9189 
 2342   0.0000       6.541897       178.0141 
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 2344   0.0000       6.555098       178.3733 
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 2346   0.0000       6.561934       178.5593 
 2347   0.0000       6.563940       178.6139 
 2348   0.0000       6.565970       178.6691 
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 2351   0.0000       6.574950       178.9135 
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 2353   0.0000       6.578762       179.0172 
 2354   0.0000       6.584529       179.1741 
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 2356   0.0000       6.589564       179.3111 
 2357   0.0000       6.591006       179.3504 
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 2457   0.0000       6.813752       185.4116 
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 2644   0.0000       8.114655       220.8110 
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 2646   0.0000       8.128461       221.1867 
 2647   0.0000       8.146612       221.6806 
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 2653   0.0000       8.193339       222.9521 
 2654   0.0000       8.198307       223.0873 
 2655   0.0000       8.199067       223.1079 
 2656   0.0000       8.204390       223.2528 
 2657   0.0000       8.213672       223.5054 
 2658   0.0000       8.237241       224.1467 
 2659   0.0000       8.243687       224.3221 
 2660   0.0000       8.245936       224.3833 
 2661   0.0000       8.260485       224.7792 
 2662   0.0000       8.264894       224.8992 
 2663   0.0000       8.271424       225.0769 
 2664   0.0000       8.297196       225.7782 
 2665   0.0000       8.328966       226.6427 
 2666   0.0000       8.359822       227.4823 
 2667   0.0000       8.372186       227.8188 
 2668   0.0000       8.378169       227.9816 
 2669   0.0000       8.391871       228.3544 
 2670   0.0000       8.401477       228.6158 
 2671   0.0000       8.485925       230.9138 
 2672   0.0000       8.512036       231.6243 
 2673   0.0000      13.050423       355.1201 
 2674   0.0000      13.138436       357.5150 
 2675   0.0000      13.281040       361.3955 
 2676   0.0000      13.292326       361.7026 
 2677   0.0000      13.560687       369.0050 
 2678   0.0000      13.633638       370.9902 
 2679   0.0000      13.688394       372.4802 
 2680   0.0000      13.720237       373.3466 
 2681   0.0000      13.727315       373.5392 
 2682   0.0000      13.746127       374.0511 
 2683   0.0000      13.856810       377.0630 
 2684   0.0000      13.866662       377.3310 
 2685   0.0000      13.877224       377.6184 
 2686   0.0000      13.995015       380.8237 
 2687   0.0000      14.088801       383.3758 
 2688   0.0000      14.128128       384.4459 
 2689   0.0000      14.277987       388.5238 
 2690   0.0000      14.320849       389.6901 
 2691   0.0000      14.355569       390.6349 
 2692   0.0000      14.410805       392.1379 
 2693   0.0000      14.457633       393.4122 
 2694   0.0000      14.477207       393.9448 
 2695   0.0000      14.493279       394.3822 
 2696   0.0000      14.557298       396.1242 
 2697   0.0000      14.591541       397.0560 
 2698   0.0000      14.628695       398.0670 
 2699   0.0000      14.777134       402.1063 
 2700   0.0000      14.815300       403.1448 
 2701   0.0000      14.865310       404.5057 
 2702   0.0000      14.956632       406.9906 
 2703   0.0000      15.058515       409.7630 
 2704   0.0000      15.237497       414.6334 
 2705   0.0000      15.472490       421.0278 
 2706   0.0000      15.650488       425.8714 
 2707   0.0000      15.853295       431.3901 
 2708   0.0000      16.177104       440.2014 
 2709   0.0000      16.610635       451.9984 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.080507
   1 H :    0.205697
   2 H :    0.273406
   3 C :   -0.450667
   4 H :    0.186846
   5 H :    0.110179
   6 C :   -0.159644
   7 H :    0.208248
   8 H :    0.156272
   9 C :   -0.408346
  10 H :    0.227080
  11 H :    0.165260
  12 O :   -0.410049
  13 H :    0.177051
  14 O :   -0.519827
  15 H :    0.226388
  16 O :   -0.559654
  17 H :    0.274825
  18 H :    0.265765
  19 O :   -0.636998
  20 H :    0.315054
  21 H :    0.310270
  22 O :   -0.468769
  23 H :    0.177547
  24 H :    0.292917
  25 O :   -0.578155
  26 H :    0.253892
  27 H :    0.293085
  28 O :   -0.433745
  29 H :    0.256941
  30 H :    0.209689
  31 O :   -0.479993
  32 H :    0.197618
  33 H :    0.267670
  34 O :   -0.521355
  35 H :    0.248747
  36 H :    0.297940
  37 O :   -0.512786
  38 H :    0.221041
  39 H :    0.305808
  40 O :   -0.597138
  41 H :    0.293654
  42 H :    0.312743
  43 O :   -0.580357
  44 H :    0.242388
  45 H :    0.312223
  46 O :   -0.613310
  47 H :    0.310178
  48 H :    0.286744
  49 O :   -0.483654
  50 H :    0.245077
  51 H :    0.227016
  52 O :   -0.592706
  53 H :    0.319872
  54 H :    0.311284
  55 O :   -0.485866
  56 H :    0.222266
  57 H :    0.324159
  58 O :   -0.674700
  59 H :    0.324999
  60 H :    0.346625
  61 O :   -0.495374
  62 H :    0.279475
  63 H :    0.268951
  64 O :   -0.468921
  65 H :    0.213939
  66 H :    0.328121
  67 O :   -0.697557
  68 H :    0.338926
  69 H :    0.301974
  70 O :   -0.635989
  71 H :    0.345774
  72 H :    0.307291
  73 O :   -0.644651
  74 H :    0.318936
  75 H :    0.356179
  76 O :   -0.651195
  77 H :    0.279541
  78 H :    0.329181
  79 O :   -0.614567
  80 H :    0.316322
  81 H :    0.245001
  82 O :   -0.567494
  83 H :    0.305722
  84 H :    0.214801
  85 O :   -0.499097
  86 H :    0.322340
  87 H :    0.234007
  88 O :   -0.721272
  89 H :    0.346985
  90 H :    0.304073
  91 O :   -0.477792
  92 H :    0.308856
  93 H :    0.205490
  94 O :   -0.489089
  95 H :    0.276688
  96 H :    0.265271
  97 O :   -0.647995
  98 H :    0.323234
  99 H :    0.308057
 100 O :   -0.569509
 101 H :    0.257175
 102 H :    0.286389
 103 O :   -0.602074
 104 H :    0.323622
 105 H :    0.306265
 106 O :   -0.523575
 107 H :    0.312807
 108 H :    0.218520
 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
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.655821
   1 H :    0.168053
   2 H :    0.153907
   3 C :   -0.407532
   4 H :    0.173433
   5 H :    0.180470
   6 C :   -0.371420
   7 H :    0.130136
   8 H :    0.195399
   9 C :   -0.622337
  10 H :    0.139984
  11 H :    0.185411
  12 O :    0.340594
  13 H :   -0.070547
  14 O :    0.300476
  15 H :   -0.019399
  16 O :    0.278989
  17 H :   -0.200477
  18 H :   -0.142148
  19 O :    0.236130
  20 H :   -0.119265
  21 H :   -0.142301
  22 O :    0.317620
  23 H :   -0.156643
  24 H :   -0.127880
  25 O :    0.230631
  26 H :   -0.134542
  27 H :   -0.095706
  28 O :    0.285404
  29 H :   -0.135615
  30 H :   -0.070706
  31 O :    0.239237
  32 H :   -0.142555
  33 H :   -0.140945
  34 O :    0.287649
  35 H :   -0.175745
  36 H :   -0.003202
  37 O :    0.285955
  38 H :   -0.209381
  39 H :   -0.078394
  40 O :    0.252675
  41 H :   -0.116482
  42 H :   -0.188417
  43 O :    0.224847
  44 H :   -0.156373
  45 H :   -0.127877
  46 O :    0.236163
  47 H :   -0.102042
  48 H :   -0.106042
  49 O :    0.227587
  50 H :   -0.153619
  51 H :   -0.144867
  52 O :    0.187730
  53 H :   -0.013493
  54 H :   -0.085929
  55 O :    0.258327
  56 H :   -0.118837
  57 H :    0.005239
  58 O :    0.177157
  59 H :   -0.125541
  60 H :   -0.087143
  61 O :    0.263448
  62 H :   -0.102538
  63 H :   -0.063281
  64 O :    0.340875
  65 H :   -0.116531
  66 H :   -0.053727
  67 O :    0.183634
  68 H :   -0.163619
  69 H :   -0.139193
  70 O :    0.226915
  71 H :   -0.042310
  72 H :   -0.185265
  73 O :    0.213914
  74 H :   -0.157892
  75 H :   -0.010276
  76 O :    0.195210
  77 H :   -0.197159
  78 H :   -0.092171
  79 O :    0.225455
  80 H :   -0.194737
  81 H :   -0.124750
  82 O :    0.210368
  83 H :   -0.151523
  84 H :   -0.170668
  85 O :    0.297679
  86 H :   -0.078566
  87 H :   -0.096381
  88 O :    0.092079
  89 H :   -0.126928
  90 H :   -0.144032
  91 O :    0.330788
  92 H :   -0.052874
  93 H :   -0.155010
  94 O :    0.309069
  95 H :   -0.068339
  96 H :   -0.186606
  97 O :    0.125416
  98 H :   -0.059849
  99 H :   -0.127151
 100 O :    0.175469
 101 H :   -0.138556
 102 H :   -0.068906
 103 O :    0.236037
 104 H :   -0.098381
 105 H :   -0.072822
 106 O :    0.278322
 107 H :   -0.099104
 108 H :   -0.115510
 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
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 159 Q :   -1.329000
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 189 Q :   -1.329000
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 192 Q :   -1.329000
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 195 Q :   -1.329000
 196 Q :    0.664500
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 219 Q :   -1.329000
 220 Q :    0.664500
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 222 Q :   -1.329000
 223 Q :    0.664500
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 225 Q :   -1.329000
 226 Q :    0.664500
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 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
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 235 Q :    0.664500
 236 Q :    0.664500
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 471 Q :   -1.329000
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 494 Q :    0.664500
 495 Q :   -1.329000
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 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
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 509 Q :    0.664500
 510 Q :   -1.329000
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 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
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 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
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 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
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 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
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 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
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 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
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 614 Q :    0.664500
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 616 Q :    0.664500
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 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.585953  s :     2.585953
      pz      :     0.819286  p :     2.549507
      px      :     0.793129
      py      :     0.937092
      dz2     :     0.164778  d :     1.051669
      dxz     :     0.195629
      dyz     :     0.226378
      dx2y2   :     0.218134
      dxy     :     0.246751
      f0      :     0.061708  f :     0.468692
      f+1     :     0.072032
      f-1     :     0.031836
      f+2     :     0.076404
      f-2     :     0.082852
      f+3     :     0.068664
      f-3     :     0.075196
  1 H s       :     0.664590  s :     0.664590
      pz      :     0.034124  p :     0.141758
      px      :     0.060370
      py      :     0.047263
      dz2     :     0.003041  d :     0.025600
      dxz     :     0.006388
      dyz     :     0.002188
      dx2y2   :     0.007115
      dxy     :     0.006868
  2 H s       :     0.668004  s :     0.668004
      pz      :     0.065242  p :     0.150109
      px      :     0.035207
      py      :     0.049659
      dz2     :     0.007958  d :     0.027981
      dxz     :     0.006369
      dyz     :     0.008021
      dx2y2   :     0.003441
      dxy     :     0.002193
  3 C s       :     2.579174  s :     2.579174
      pz      :     0.851556  p :     2.615673
      px      :     0.871979
      py      :     0.892137
      dz2     :     0.162018  d :     0.868172
      dxz     :     0.134060
      dyz     :     0.183593
      dx2y2   :     0.180569
      dxy     :     0.207931
      f0      :     0.042365  f :     0.344513
      f+1     :     0.048709
      f-1     :     0.033258
      f+2     :     0.048126
      f-2     :     0.053438
      f+3     :     0.065937
      f-3     :     0.052680
  4 H s       :     0.642418  s :     0.642418
      pz      :     0.044365  p :     0.155917
      px      :     0.060540
      py      :     0.051012
      dz2     :     0.004668  d :     0.028232
      dxz     :     0.006275
      dyz     :     0.003087
      dx2y2   :     0.007461
      dxy     :     0.006741
  5 H s       :     0.650922  s :     0.650922
      pz      :     0.062092  p :     0.142266
      px      :     0.037820
      py      :     0.042353
      dz2     :     0.008474  d :     0.026342
      dxz     :     0.007252
      dyz     :     0.007530
      dx2y2   :     0.001960
      dxy     :     0.001125
  6 C s       :     2.580753  s :     2.580753
      pz      :     0.884753  p :     2.615112
      px      :     0.874338
      py      :     0.856021
      dz2     :     0.195699  d :     0.834911
      dxz     :     0.213655
      dyz     :     0.140380
      dx2y2   :     0.202239
      dxy     :     0.082938
      f0      :     0.059360  f :     0.340644
      f+1     :     0.083078
      f-1     :     0.035653
      f+2     :     0.051545
      f-2     :     0.049887
      f+3     :     0.027682
      f-3     :     0.033438
  7 H s       :     0.670614  s :     0.670614
      pz      :     0.054343  p :     0.167757
      px      :     0.069383
      py      :     0.044032
      dz2     :     0.005237  d :     0.031492
      dxz     :     0.008934
      dyz     :     0.002254
      dx2y2   :     0.007990
      dxy     :     0.007077
  8 H s       :     0.648001  s :     0.648001
      pz      :     0.033812  p :     0.131603
      px      :     0.032358
      py      :     0.065432
      dz2     :     0.002742  d :     0.024997
      dxz     :     0.000839
      dyz     :     0.007636
      dx2y2   :     0.007338
      dxy     :     0.006443
  9 C s       :     2.591000  s :     2.591000
      pz      :     0.856378  p :     2.515753
      px      :     0.776683
      py      :     0.882693
      dz2     :     0.210939  d :     1.035306
      dxz     :     0.262413
      dyz     :     0.179339
      dx2y2   :     0.248186
      dxy     :     0.134429
      f0      :     0.063392  f :     0.480278
      f+1     :     0.099847
      f-1     :     0.051837
      f+2     :     0.085505
      f-2     :     0.079602
      f+3     :     0.052460
      f-3     :     0.047635
 10 H s       :     0.676903  s :     0.676903
      pz      :     0.038134  p :     0.153477
      px      :     0.038104
      py      :     0.077239
      dz2     :     0.003103  d :     0.029635
      dxz     :     0.001256
      dyz     :     0.008574
      dx2y2   :     0.008791
      dxy     :     0.007911
 11 H s       :     0.667556  s :     0.667556
      pz      :     0.042719  p :     0.124823
      px      :     0.052959
      py      :     0.029145
      dz2     :     0.004322  d :     0.022210
      dxz     :     0.007028
      dyz     :     0.002086
      dx2y2   :     0.004511
      dxy     :     0.004263
 12 O s       :     3.095215  s :     3.095215
      pz      :     1.303997  p :     4.151068
      px      :     1.415455
      py      :     1.431616
      dz2     :     0.079472  d :     0.336951
      dxz     :     0.062043
      dyz     :     0.056124
      dx2y2   :     0.072799
      dxy     :     0.066513
      f0      :     0.005610  f :     0.076172
      f+1     :     0.016714
      f-1     :     0.009967
      f+2     :     0.011911
      f-2     :     0.010225
      f+3     :     0.011927
      f-3     :     0.009818
 13 H s       :     0.587234  s :     0.587234
      pz      :     0.146910  p :     0.377594
      px      :     0.096467
      py      :     0.134216
      dz2     :     0.031149  d :     0.105719
      dxz     :     0.023237
      dyz     :     0.028919
      dx2y2   :     0.011246
      dxy     :     0.011169
 14 O s       :     3.133441  s :     3.133441
      pz      :     1.280321  p :     4.185432
      px      :     1.387927
      py      :     1.517184
      dz2     :     0.076301  d :     0.309096
      dxz     :     0.065943
      dyz     :     0.052145
      dx2y2   :     0.059883
      dxy     :     0.054824
      f0      :     0.006184  f :     0.071555
      f+1     :     0.020377
      f-1     :     0.004458
      f+2     :     0.008902
      f-2     :     0.015777
      f+3     :     0.007647
      f-3     :     0.008210
 15 H s       :     0.568942  s :     0.568942
      pz      :     0.141436  p :     0.354733
      px      :     0.097110
      py      :     0.116187
      dz2     :     0.027307  d :     0.095725
      dxz     :     0.024038
      dyz     :     0.024655
      dx2y2   :     0.010085
      dxy     :     0.009639
 16 O s       :     3.176633  s :     3.176633
      pz      :     1.447959  p :     4.425101
      px      :     1.529430
      py      :     1.447713
      dz2     :     0.029855  d :     0.099684
      dxz     :     0.005621
      dyz     :     0.027302
      dx2y2   :     0.007215
      dxy     :     0.029692
      f0      :     0.002482  f :     0.019593
      f+1     :     0.003130
      f-1     :     0.005563
      f+2     :     0.000977
      f-2     :     0.002210
      f+3     :     0.001762
      f-3     :     0.003468
 17 H s       :     0.599222  s :     0.599222
      pz      :     0.105568  p :     0.491713
      px      :     0.215021
      py      :     0.171125
      dz2     :     0.008924  d :     0.109542
      dxz     :     0.018854
      dyz     :     0.016857
      dx2y2   :     0.039138
      dxy     :     0.025769
 18 H s       :     0.596104  s :     0.596104
      pz      :     0.231808  p :     0.448710
      px      :     0.105063
      py      :     0.111840
      dz2     :     0.033723  d :     0.097334
      dxz     :     0.025903
      dyz     :     0.024506
      dx2y2   :     0.005641
      dxy     :     0.007561
 19 O s       :     3.187459  s :     3.187459
      pz      :     1.293445  p :     4.448623
      px      :     1.586770
      py      :     1.568408
      dz2     :     0.027168  d :     0.110672
      dxz     :     0.022933
      dyz     :     0.033636
      dx2y2   :     0.012303
      dxy     :     0.014633
      f0      :     0.001153  f :     0.017116
      f+1     :     0.004093
      f-1     :     0.004816
      f+2     :     0.001372
      f-2     :     0.003988
      f+3     :     0.000980
      f-3     :     0.000713
 20 H s       :     0.604637  s :     0.604637
      pz      :     0.197255  p :     0.423779
      px      :     0.117076
      py      :     0.109448
      dz2     :     0.025790  d :     0.090850
      dxz     :     0.026704
      dyz     :     0.026124
      dx2y2   :     0.006798
      dxy     :     0.005433
 21 H s       :     0.606850  s :     0.606850
      pz      :     0.157907  p :     0.438604
      px      :     0.119802
      py      :     0.160895
      dz2     :     0.023881  d :     0.096847
      dxz     :     0.021352
      dyz     :     0.025037
      dx2y2   :     0.014017
      dxy     :     0.012559
 22 O s       :     3.171491  s :     3.171491
      pz      :     1.555155  p :     4.352773
      px      :     1.408131
      py      :     1.389487
      dz2     :     0.030703  d :     0.133422
      dxz     :     0.017512
      dyz     :     0.021753
      dx2y2   :     0.047481
      dxy     :     0.015972
      f0      :     0.004600  f :     0.024694
      f+1     :     0.000829
      f-1     :     0.001503
      f+2     :     0.006373
      f-2     :     0.001379
      f+3     :     0.005776
      f-3     :     0.004235
 23 H s       :     0.622001  s :     0.622001
      pz      :     0.135638  p :     0.425330
      px      :     0.183306
      py      :     0.106386
      dz2     :     0.017719  d :     0.109312
      dxz     :     0.033298
      dyz     :     0.004852
      dx2y2   :     0.022293
      dxy     :     0.031150
 24 H s       :     0.584429  s :     0.584429
      pz      :     0.125631  p :     0.442784
      px      :     0.102517
      py      :     0.214636
      dz2     :     0.011776  d :     0.100667
      dxz     :     0.004811
      dyz     :     0.030499
      dx2y2   :     0.027523
      dxy     :     0.026058
 25 O s       :     3.198685  s :     3.198685
      pz      :     1.338353  p :     4.431965
      px      :     1.418367
      py      :     1.675244
      dz2     :     0.040401  d :     0.114929
      dxz     :     0.027786
      dyz     :     0.010020
      dx2y2   :     0.029397
      dxy     :     0.007324
      f0      :     0.008202  f :     0.023791
      f+1     :     0.006198
      f-1     :     0.001147
      f+2     :     0.002191
      f-2     :     0.001225
      f+3     :     0.003753
      f-3     :     0.001076
 26 H s       :     0.586153  s :     0.586153
      pz      :     0.084006  p :     0.451987
      px      :     0.258731
      py      :     0.109249
      dz2     :     0.011938  d :     0.096402
      dxz     :     0.026028
      dyz     :     0.001433
      dx2y2   :     0.025157
      dxy     :     0.031846
 27 H s       :     0.600000  s :     0.600000
      pz      :     0.184528  p :     0.397992
      px      :     0.096657
      py      :     0.116807
      dz2     :     0.031065  d :     0.097713
      dxz     :     0.031070
      dyz     :     0.033991
      dx2y2   :     0.000579
      dxy     :     0.001009
 28 O s       :     3.167623  s :     3.167623
      pz      :     1.613893  p :     4.410259
      px      :     1.305479
      py      :     1.490888
      dz2     :     0.026839  d :     0.116300
      dxz     :     0.010332
      dyz     :     0.005875
      dx2y2   :     0.019542
      dxy     :     0.053712
      f0      :     0.002221  f :     0.020414
      f+1     :     0.001016
      f-1     :     0.002154
      f+2     :     0.001439
      f-2     :     0.003130
      f+3     :     0.004981
      f-3     :     0.005472
 29 H s       :     0.626068  s :     0.626068
      pz      :     0.131445  p :     0.403028
      px      :     0.149447
      py      :     0.122136
      dz2     :     0.015442  d :     0.106519
      dxz     :     0.028711
      dyz     :     0.009273
      dx2y2   :     0.023276
      dxy     :     0.029816
 30 H s       :     0.606243  s :     0.606243
      pz      :     0.108692  p :     0.367925
      px      :     0.109738
      py      :     0.149495
      dz2     :     0.009554  d :     0.096538
      dxz     :     0.017672
      dyz     :     0.016126
      dx2y2   :     0.028735
      dxy     :     0.024452
 31 O s       :     3.190015  s :     3.190015
      pz      :     1.472609  p :     4.479284
      px      :     1.464786
      py      :     1.541889
      dz2     :     0.019658  d :     0.074398
      dxz     :     0.004745
      dyz     :     0.018103
      dx2y2   :     0.012954
      dxy     :     0.018937
      f0      :     0.001011  f :     0.017066
      f+1     :     0.003202
      f-1     :     0.004767
      f+2     :     0.002505
      f-2     :     0.000331
      f+3     :     0.001960
      f-3     :     0.003289
 32 H s       :     0.644601  s :     0.644601
      pz      :     0.163163  p :     0.394027
      px      :     0.098494
      py      :     0.132370
      dz2     :     0.035423  d :     0.103927
      dxz     :     0.022063
      dyz     :     0.027088
      dx2y2   :     0.009644
      dxy     :     0.009710
 33 H s       :     0.612034  s :     0.612034
      pz      :     0.093831  p :     0.428520
      px      :     0.199941
      py      :     0.134748
      dz2     :     0.010395  d :     0.100392
      dxz     :     0.024522
      dyz     :     0.005053
      dx2y2   :     0.031935
      dxy     :     0.028486
 34 O s       :     3.170749  s :     3.170749
      pz      :     1.466586  p :     4.398243
      px      :     1.389322
      py      :     1.542335
      dz2     :     0.023588  d :     0.122761
      dxz     :     0.027233
      dyz     :     0.012772
      dx2y2   :     0.011655
      dxy     :     0.047514
      f0      :     0.001617  f :     0.020598
      f+1     :     0.006114
      f-1     :     0.001959
      f+2     :     0.001766
      f-2     :     0.002985
      f+3     :     0.002828
      f-3     :     0.003329
 35 H s       :     0.628752  s :     0.628752
      pz      :     0.106665  p :     0.436519
      px      :     0.170298
      py      :     0.159557
      dz2     :     0.008422  d :     0.110474
      dxz     :     0.024282
      dyz     :     0.011508
      dx2y2   :     0.037838
      dxy     :     0.028424
 36 H s       :     0.598934  s :     0.598934
      pz      :     0.143510  p :     0.320440
      px      :     0.092399
      py      :     0.084532
      dz2     :     0.027737  d :     0.083828
      dxz     :     0.021759
      dyz     :     0.017132
      dx2y2   :     0.007372
      dxy     :     0.009829
 37 O s       :     3.186634  s :     3.186634
      pz      :     1.630368  p :     4.434990
      px      :     1.503699
      py      :     1.300923
      dz2     :     0.018785  d :     0.074073
      dxz     :     0.004487
      dyz     :     0.001539
      dx2y2   :     0.023138
      dxy     :     0.026124
      f0      :     0.001551  f :     0.018348
      f+1     :     0.001789
      f-1     :     0.001914
      f+2     :     0.000314
      f-2     :     0.000471
      f+3     :     0.005866
      f-3     :     0.006444
 38 H s       :     0.636782  s :     0.636782
      pz      :     0.134470  p :     0.459383
      px      :     0.215002
      py      :     0.109911
      dz2     :     0.009975  d :     0.113216
      dxz     :     0.030662
      dyz     :     0.011242
      dx2y2   :     0.037268
      dxy     :     0.024069
 39 H s       :     0.613768  s :     0.613768
      pz      :     0.111416  p :     0.367742
      px      :     0.111938
      py      :     0.144388
      dz2     :     0.008059  d :     0.096884
      dxz     :     0.003972
      dyz     :     0.030205
      dx2y2   :     0.022678
      dxy     :     0.031970
 40 O s       :     3.167339  s :     3.167339
      pz      :     1.485730  p :     4.480211
      px      :     1.522324
      py      :     1.472158
      dz2     :     0.017270  d :     0.084720
      dxz     :     0.020144
      dyz     :     0.008600
      dx2y2   :     0.019166
      dxy     :     0.019540
      f0      :     0.000867  f :     0.015054
      f+1     :     0.004322
      f-1     :     0.002194
      f+2     :     0.002895
      f-2     :     0.000232
      f+3     :     0.003197
      f-3     :     0.001348
 41 H s       :     0.633606  s :     0.633606
      pz      :     0.160492  p :     0.381481
      px      :     0.131615
      py      :     0.089374
      dz2     :     0.033579  d :     0.101395
      dxz     :     0.026482
      dyz     :     0.019818
      dx2y2   :     0.011218
      dxy     :     0.010299
 42 H s       :     0.614388  s :     0.614388
      pz      :     0.097911  p :     0.470178
      px      :     0.122755
      py      :     0.249512
      dz2     :     0.011237  d :     0.103851
      dxz     :     0.006171
      dyz     :     0.025699
      dx2y2   :     0.031882
      dxy     :     0.028862
 43 O s       :     3.179064  s :     3.179064
      pz      :     1.651652  p :     4.501847
      px      :     1.289326
      py      :     1.560870
      dz2     :     0.011663  d :     0.078345
      dxz     :     0.006272
      dyz     :     0.004891
      dx2y2   :     0.019339
      dxy     :     0.036179
      f0      :     0.001370  f :     0.015897
      f+1     :     0.002178
      f-1     :     0.000985
      f+2     :     0.000756
      f-2     :     0.001705
      f+3     :     0.001852
      f-3     :     0.007051
 44 H s       :     0.636243  s :     0.636243
      pz      :     0.130760  p :     0.415164
      px      :     0.142137
      py      :     0.142267
      dz2     :     0.013416  d :     0.104966
      dxz     :     0.024602
      dyz     :     0.013034
      dx2y2   :     0.026476
      dxy     :     0.027439
 45 H s       :     0.608216  s :     0.608216
      pz      :     0.111364  p :     0.422466
      px      :     0.176419
      py      :     0.134682
      dz2     :     0.008401  d :     0.097195
      dxz     :     0.024646
      dyz     :     0.009697
      dx2y2   :     0.026004
      dxy     :     0.028447
 46 O s       :     3.179861  s :     3.179861
      pz      :     1.627706  p :     4.463127
      px      :     1.306886
      py      :     1.528535
      dz2     :     0.016554  d :     0.102371
      dxz     :     0.017853
      dyz     :     0.005623
      dx2y2   :     0.029140
      dxy     :     0.033201
      f0      :     0.002051  f :     0.018477
      f+1     :     0.000241
      f-1     :     0.001575
      f+2     :     0.003154
      f-2     :     0.004376
      f+3     :     0.003247
      f-3     :     0.003833
 47 H s       :     0.621019  s :     0.621019
      pz      :     0.129814  p :     0.379631
      px      :     0.144598
      py      :     0.105219
      dz2     :     0.016351  d :     0.101392
      dxz     :     0.030236
      dyz     :     0.006034
      dx2y2   :     0.019895
      dxy     :     0.028876
 48 H s       :     0.587870  s :     0.587870
      pz      :     0.114137  p :     0.424167
      px      :     0.132542
      py      :     0.177489
      dz2     :     0.012350  d :     0.094006
      dxz     :     0.019444
      dyz     :     0.014351
      dx2y2   :     0.025758
      dxy     :     0.022102
 49 O s       :     3.169171  s :     3.169171
      pz      :     1.422605  p :     4.507059
      px      :     1.499302
      py      :     1.585152
      dz2     :     0.011768  d :     0.080668
      dxz     :     0.020533
      dyz     :     0.021531
      dx2y2   :     0.019932
      dxy     :     0.006904
      f0      :     0.002422  f :     0.015515
      f+1     :     0.000460
      f-1     :     0.003661
      f+2     :     0.004990
      f-2     :     0.000742
      f+3     :     0.002277
      f-3     :     0.000964
 50 H s       :     0.628046  s :     0.628046
      pz      :     0.169643  p :     0.422436
      px      :     0.095988
      py      :     0.156805
      dz2     :     0.031960  d :     0.103137
      dxz     :     0.021137
      dyz     :     0.026551
      dx2y2   :     0.012590
      dxy     :     0.010899
 51 H s       :     0.631183  s :     0.631183
      pz      :     0.112081  p :     0.409706
      px      :     0.187958
      py      :     0.109667
      dz2     :     0.020538  d :     0.103978
      dxz     :     0.025645
      dyz     :     0.009767
      dx2y2   :     0.022159
      dxy     :     0.025870
 52 O s       :     3.227777  s :     3.227777
      pz      :     1.640661  p :     4.483769
      px      :     1.303388
      py      :     1.539719
      dz2     :     0.011691  d :     0.084280
      dxz     :     0.010568
      dyz     :     0.014856
      dx2y2   :     0.009958
      dxy     :     0.037207
      f0      :     0.002281  f :     0.016444
      f+1     :     0.002482
      f-1     :     0.001184
      f+2     :     0.000442
      f-2     :     0.002534
      f+3     :     0.001999
      f-3     :     0.005522
 53 H s       :     0.604858  s :     0.604858
      pz      :     0.094274  p :     0.324501
      px      :     0.107685
      py      :     0.122542
      dz2     :     0.010795  d :     0.084134
      dxz     :     0.016132
      dyz     :     0.012137
      dx2y2   :     0.020535
      dxy     :     0.024536
 54 H s       :     0.626575  s :     0.626575
      pz      :     0.110358  p :     0.364190
      px      :     0.138784
      py      :     0.115049
      dz2     :     0.010973  d :     0.095164
      dxz     :     0.025991
      dyz     :     0.008251
      dx2y2   :     0.021951
      dxy     :     0.027999
 55 O s       :     3.201993  s :     3.201993
      pz      :     1.429527  p :     4.385143
      px      :     1.465476
      py      :     1.490140
      dz2     :     0.003618  d :     0.131319
      dxz     :     0.050049
      dyz     :     0.031628
      dx2y2   :     0.017106
      dxy     :     0.028917
      f0      :     0.003144  f :     0.023218
      f+1     :     0.001538
      f-1     :     0.001297
      f+2     :     0.004111
      f-2     :     0.007699
      f+3     :     0.003296
      f-3     :     0.002132
 56 H s       :     0.620395  s :     0.620395
      pz      :     0.128331  p :     0.396375
      px      :     0.136956
      py      :     0.131088
      dz2     :     0.023358  d :     0.102067
      dxz     :     0.017923
      dyz     :     0.020095
      dx2y2   :     0.019952
      dxy     :     0.020739
 57 H s       :     0.586314  s :     0.586314
      pz      :     0.097151  p :     0.322808
      px      :     0.089623
      py      :     0.136034
      dz2     :     0.017468  d :     0.085639
      dxz     :     0.010931
      dyz     :     0.021307
      dx2y2   :     0.018496
      dxy     :     0.017437
 58 O s       :     3.207844  s :     3.207844
      pz      :     1.292873  p :     4.536982
      px      :     1.579171
      py      :     1.664937
      dz2     :     0.022932  d :     0.063128
      dxz     :     0.026609
      dyz     :     0.009624
      dx2y2   :     0.002026
      dxy     :     0.001937
      f0      :     0.001708  f :     0.014890
      f+1     :     0.004471
      f-1     :     0.002990
      f+2     :     0.001727
      f-2     :     0.003275
      f+3     :     0.000297
      f-3     :     0.000422
 59 H s       :     0.634316  s :     0.634316
      pz      :     0.112766  p :     0.389265
      px      :     0.151639
      py      :     0.124860
      dz2     :     0.023934  d :     0.101960
      dxz     :     0.024243
      dyz     :     0.020112
      dx2y2   :     0.017178
      dxy     :     0.016493
 60 H s       :     0.610460  s :     0.610460
      pz      :     0.168686  p :     0.385192
      px      :     0.104652
      py      :     0.111854
      dz2     :     0.025919  d :     0.091491
      dxz     :     0.027929
      dyz     :     0.028111
      dx2y2   :     0.005163
      dxy     :     0.004369
 61 O s       :     3.190788  s :     3.190788
      pz      :     1.559792  p :     4.421644
      px      :     1.481042
      py      :     1.380810
      dz2     :     0.016483  d :     0.102525
      dxz     :     0.007583
      dyz     :     0.024091
      dx2y2   :     0.032002
      dxy     :     0.022366
      f0      :     0.001471  f :     0.021595
      f+1     :     0.001945
      f-1     :     0.003195
      f+2     :     0.004333
      f-2     :     0.003458
      f+3     :     0.003252
      f-3     :     0.003942
 62 H s       :     0.616622  s :     0.616622
      pz      :     0.116004  p :     0.382096
      px      :     0.154272
      py      :     0.111821
      dz2     :     0.010781  d :     0.103820
      dxz     :     0.020557
      dyz     :     0.016032
      dx2y2   :     0.034083
      dxy     :     0.022367
 63 H s       :     0.612539  s :     0.612539
      pz      :     0.140788  p :     0.356453
      px      :     0.092452
      py      :     0.123213
      dz2     :     0.024956  d :     0.094289
      dxz     :     0.012581
      dyz     :     0.024577
      dx2y2   :     0.013690
      dxy     :     0.018484
 64 O s       :     3.153595  s :     3.153595
      pz      :     1.279044  p :     4.360867
      px      :     1.569425
      py      :     1.512398
      dz2     :     0.021653  d :     0.120921
      dxz     :     0.025658
      dyz     :     0.032126
      dx2y2   :     0.010058
      dxy     :     0.031426
      f0      :     0.001055  f :     0.023742
      f+1     :     0.004996
      f-1     :     0.006621
      f+2     :     0.000382
      f-2     :     0.006170
      f+3     :     0.003700
      f-3     :     0.000819
 65 H s       :     0.631915  s :     0.631915
      pz      :     0.128358  p :     0.381090
      px      :     0.125253
      py      :     0.127478
      dz2     :     0.026235  d :     0.103526
      dxz     :     0.027666
      dyz     :     0.027974
      dx2y2   :     0.012153
      dxy     :     0.009497
 66 H s       :     0.602971  s :     0.602971
      pz      :     0.120093  p :     0.354654
      px      :     0.117736
      py      :     0.116825
      dz2     :     0.023415  d :     0.096102
      dxz     :     0.024510
      dyz     :     0.025201
      dx2y2   :     0.012822
      dxy     :     0.010153
 67 O s       :     3.204434  s :     3.204434
      pz      :     1.395692  p :     4.513878
      px      :     1.562349
      py      :     1.555837
      dz2     :     0.030116  d :     0.082187
      dxz     :     0.012500
      dyz     :     0.009783
      dx2y2   :     0.006064
      dxy     :     0.023725
      f0      :     0.006152  f :     0.015867
      f+1     :     0.001522
      f-1     :     0.001782
      f+2     :     0.000683
      f-2     :     0.001784
      f+3     :     0.002762
      f-3     :     0.001181
 68 H s       :     0.578621  s :     0.578621
      pz      :     0.086037  p :     0.495132
      px      :     0.174027
      py      :     0.235068
      dz2     :     0.012969  d :     0.089866
      dxz     :     0.010065
      dyz     :     0.014036
      dx2y2   :     0.027929
      dxy     :     0.024867
 69 H s       :     0.635241  s :     0.635241
      pz      :     0.180847  p :     0.398684
      px      :     0.110385
      py      :     0.107453
      dz2     :     0.035793  d :     0.105269
      dxz     :     0.033589
      dyz     :     0.033151
      dx2y2   :     0.001111
      dxy     :     0.001625
 70 O s       :     3.198628  s :     3.198628
      pz      :     1.413003  p :     4.464380
      px      :     1.473805
      py      :     1.577572
      dz2     :     0.022644  d :     0.091464
      dxz     :     0.023907
      dyz     :     0.015104
      dx2y2   :     0.015001
      dxy     :     0.014808
      f0      :     0.002485  f :     0.018613
      f+1     :     0.003582
      f-1     :     0.003916
      f+2     :     0.003075
      f-2     :     0.001272
      f+3     :     0.001381
      f-3     :     0.002902
 71 H s       :     0.606254  s :     0.606254
      pz      :     0.154820  p :     0.345808
      px      :     0.082176
      py      :     0.108813
      dz2     :     0.031613  d :     0.090248
      dxz     :     0.021388
      dyz     :     0.025941
      dx2y2   :     0.005469
      dxy     :     0.005836
 72 H s       :     0.610709  s :     0.610709
      pz      :     0.114603  p :     0.472031
      px      :     0.233838
      py      :     0.123590
      dz2     :     0.013580  d :     0.102525
      dxz     :     0.024518
      dyz     :     0.006358
      dx2y2   :     0.029579
      dxy     :     0.028490
 73 O s       :     3.204363  s :     3.204363
      pz      :     1.569232  p :     4.453181
      px      :     1.452860
      py      :     1.431090
      dz2     :     0.010718  d :     0.105601
      dxz     :     0.037791
      dyz     :     0.020693
      dx2y2   :     0.018540
      dxy     :     0.017859
      f0      :     0.001576  f :     0.022941
      f+1     :     0.002679
      f-1     :     0.002709
      f+2     :     0.004997
      f-2     :     0.005402
      f+3     :     0.004272
      f-3     :     0.001307
 74 H s       :     0.597380  s :     0.597380
      pz      :     0.185676  p :     0.462904
      px      :     0.184720
      py      :     0.092508
      dz2     :     0.023758  d :     0.097608
      dxz     :     0.026524
      dyz     :     0.011102
      dx2y2   :     0.018433
      dxy     :     0.017792
 75 H s       :     0.598971  s :     0.598971
      pz      :     0.094081  p :     0.326161
      px      :     0.083354
      py      :     0.148727
      dz2     :     0.009207  d :     0.085143
      dxz     :     0.006506
      dyz     :     0.022681
      dx2y2   :     0.026222
      dxy     :     0.020526
 76 O s       :     3.194734  s :     3.194734
      pz      :     1.661232  p :     4.522572
      px      :     1.568621
      py      :     1.292719
      dz2     :     0.010421  d :     0.072073
      dxz     :     0.002256
      dyz     :     0.010394
      dx2y2   :     0.017904
      dxy     :     0.031099
      f0      :     0.001508  f :     0.015410
      f+1     :     0.001005
      f-1     :     0.000917
      f+2     :     0.001814
      f-2     :     0.002741
      f+3     :     0.004786
      f-3     :     0.002639
 77 H s       :     0.616360  s :     0.616360
      pz      :     0.134758  p :     0.478463
      px      :     0.125168
      py      :     0.218536
      dz2     :     0.012495  d :     0.102336
      dxz     :     0.005634
      dyz     :     0.030782
      dx2y2   :     0.022552
      dxy     :     0.030873
 78 H s       :     0.622158  s :     0.622158
      pz      :     0.117064  p :     0.373148
      px      :     0.145117
      py      :     0.110968
      dz2     :     0.010852  d :     0.096866
      dxz     :     0.014890
      dyz     :     0.019299
      dx2y2   :     0.027648
      dxy     :     0.024177
 79 O s       :     3.189087  s :     3.189087
      pz      :     1.638671  p :     4.467062
      px      :     1.382051
      py      :     1.446340
      dz2     :     0.020824  d :     0.100003
      dxz     :     0.004104
      dyz     :     0.013965
      dx2y2   :     0.048105
      dxy     :     0.013005
      f0      :     0.001859  f :     0.018393
      f+1     :     0.001959
      f-1     :     0.001425
      f+2     :     0.001828
      f-2     :     0.000671
      f+3     :     0.007196
      f-3     :     0.003456
 80 H s       :     0.604002  s :     0.604002
      pz      :     0.121904  p :     0.484684
      px      :     0.264739
      py      :     0.098042
      dz2     :     0.008587  d :     0.106051
      dxz     :     0.038094
      dyz     :     0.000038
      dx2y2   :     0.026052
      dxy     :     0.033280
 81 H s       :     0.604364  s :     0.604364
      pz      :     0.114805  p :     0.423565
      px      :     0.082540
      py      :     0.226220
      dz2     :     0.011401  d :     0.096820
      dxz     :     0.004300
      dyz     :     0.028410
      dx2y2   :     0.027866
      dxy     :     0.024844
 82 O s       :     3.206356  s :     3.206356
      pz      :     1.504266  p :     4.465530
      px      :     1.529076
      py      :     1.432188
      dz2     :     0.017019  d :     0.097805
      dxz     :     0.018387
      dyz     :     0.017792
      dx2y2   :     0.017883
      dxy     :     0.026724
      f0      :     0.000480  f :     0.019940
      f+1     :     0.003986
      f-1     :     0.003189
      f+2     :     0.000813
      f-2     :     0.004355
      f+3     :     0.004693
      f-3     :     0.002423
 83 H s       :     0.583219  s :     0.583219
      pz      :     0.202002  p :     0.475552
      px      :     0.150154
      py      :     0.123396
      dz2     :     0.027415  d :     0.092752
      dxz     :     0.022550
      dyz     :     0.017685
      dx2y2   :     0.012292
      dxy     :     0.012811
 84 H s       :     0.628850  s :     0.628850
      pz      :     0.109107  p :     0.433971
      px      :     0.149325
      py      :     0.175539
      dz2     :     0.010769  d :     0.107847
      dxz     :     0.012266
      dyz     :     0.021897
      dx2y2   :     0.034247
      dxy     :     0.028668
 85 O s       :     3.169447  s :     3.169447
      pz      :     1.335611  p :     4.392438
      px      :     1.616614
      py      :     1.440213
      dz2     :     0.034353  d :     0.120352
      dxz     :     0.008654
      dyz     :     0.035511
      dx2y2   :     0.028879
      dxy     :     0.012954
      f0      :     0.004877  f :     0.020084
      f+1     :     0.001457
      f-1     :     0.004075
      f+2     :     0.003606
      f-2     :     0.001447
      f+3     :     0.002746
      f-3     :     0.001875
 86 H s       :     0.605052  s :     0.605052
      pz      :     0.163209  p :     0.372401
      px      :     0.112990
      py      :     0.096202
      dz2     :     0.031259  d :     0.101113
      dxz     :     0.033540
      dyz     :     0.031477
      dx2y2   :     0.001990
      dxy     :     0.002846
 87 H s       :     0.623247  s :     0.623247
      pz      :     0.090954  p :     0.372328
      px      :     0.115335
      py      :     0.166040
      dz2     :     0.019082  d :     0.100805
      dxz     :     0.009172
      dyz     :     0.022720
      dx2y2   :     0.023210
      dxy     :     0.026623
 88 O s       :     3.229466  s :     3.229466
      pz      :     1.681499  p :     4.571975
      px      :     1.459440
      py      :     1.431036
      dz2     :     0.012523  d :     0.090274
      dxz     :     0.011379
      dyz     :     0.007253
      dx2y2   :     0.040510
      dxy     :     0.018609
      f0      :     0.001415  f :     0.016206
      f+1     :     0.001433
      f-1     :     0.002055
      f+2     :     0.001431
      f-2     :     0.000568
      f+3     :     0.004350
      f-3     :     0.004954
 89 H s       :     0.582084  s :     0.582084
      pz      :     0.101372  p :     0.459142
      px      :     0.085930
      py      :     0.271840
      dz2     :     0.009283  d :     0.085703
      dxz     :     0.001343
      dyz     :     0.026977
      dx2y2   :     0.025370
      dxy     :     0.022730
 90 H s       :     0.607440  s :     0.607440
      pz      :     0.127748  p :     0.440865
      px      :     0.219136
      py      :     0.093982
      dz2     :     0.011617  d :     0.095727
      dxz     :     0.030511
      dyz     :     0.003314
      dx2y2   :     0.027064
      dxy     :     0.023221
 91 O s       :     3.164174  s :     3.164174
      pz      :     1.339240  p :     4.381682
      px      :     1.596232
      py      :     1.446211
      dz2     :     0.014086  d :     0.099684
      dxz     :     0.007734
      dyz     :     0.038400
      dx2y2   :     0.018993
      dxy     :     0.020470
      f0      :     0.002079  f :     0.023672
      f+1     :     0.000559
      f-1     :     0.007961
      f+2     :     0.004357
      f-2     :     0.003990
      f+3     :     0.003675
      f-3     :     0.001052
 92 H s       :     0.607189  s :     0.607189
      pz      :     0.104272  p :     0.351919
      px      :     0.115064
      py      :     0.132583
      dz2     :     0.021626  d :     0.093766
      dxz     :     0.015807
      dyz     :     0.022178
      dx2y2   :     0.017215
      dxy     :     0.016940
 93 H s       :     0.633787  s :     0.633787
      pz      :     0.137238  p :     0.410081
      px      :     0.122032
      py      :     0.150812
      dz2     :     0.029966  d :     0.111142
      dxz     :     0.023951
      dyz     :     0.028926
      dx2y2   :     0.012977
      dxy     :     0.015322
 94 O s       :     3.154476  s :     3.154476
      pz      :     1.474133  p :     4.420478
      px      :     1.300693
      py      :     1.645652
      dz2     :     0.031263  d :     0.096924
      dxz     :     0.030625
      dyz     :     0.011871
      dx2y2   :     0.018407
      dxy     :     0.004757
      f0      :     0.003909  f :     0.019052
      f+1     :     0.005324
      f-1     :     0.001899
      f+2     :     0.003400
      f-2     :     0.000944
      f+3     :     0.002594
      f-3     :     0.000982
 95 H s       :     0.613296  s :     0.613296
      pz      :     0.098355  p :     0.358484
      px      :     0.150828
      py      :     0.109302
      dz2     :     0.009208  d :     0.096559
      dxz     :     0.030882
      dyz     :     0.002858
      dx2y2   :     0.021985
      dxy     :     0.031625
 96 H s       :     0.623536  s :     0.623536
      pz      :     0.202157  p :     0.456532
      px      :     0.123912
      py      :     0.130463
      dz2     :     0.031392  d :     0.106538
      dxz     :     0.023493
      dyz     :     0.024965
      dx2y2   :     0.012438
      dxy     :     0.014250
 97 O s       :     3.233768  s :     3.233768
      pz      :     1.606610  p :     4.559124
      px      :     1.533783
      py      :     1.418731
      dz2     :     0.004803  d :     0.065059
      dxz     :     0.013397
      dyz     :     0.017409
      dx2y2   :     0.016855
      dxy     :     0.012596
      f0      :     0.002053  f :     0.016632
      f+1     :     0.001194
      f-1     :     0.000689
      f+2     :     0.005389
      f-2     :     0.003130
      f+3     :     0.000775
      f-3     :     0.003402
 98 H s       :     0.611233  s :     0.611233
      pz      :     0.134404  p :     0.355962
      px      :     0.137335
      py      :     0.084223
      dz2     :     0.021156  d :     0.092653
      dxz     :     0.023796
      dyz     :     0.011960
      dx2y2   :     0.020469
      dxy     :     0.015272
 99 H s       :     0.616747  s :     0.616747
      pz      :     0.133275  p :     0.413378
      px      :     0.096902
      py      :     0.183200
      dz2     :     0.013222  d :     0.097026
      dxz     :     0.005007
      dyz     :     0.029902
      dx2y2   :     0.023607
      dxy     :     0.025289
100 O s       :     3.212820  s :     3.212820
      pz      :     1.294598  p :     4.512911
      px      :     1.563645
      py      :     1.654667
      dz2     :     0.020206  d :     0.082073
      dxz     :     0.038042
      dyz     :     0.008991
      dx2y2   :     0.005923
      dxy     :     0.008910
      f0      :     0.000464  f :     0.016727
      f+1     :     0.007428
      f-1     :     0.001974
      f+2     :     0.003448
      f-2     :     0.002490
      f+3     :     0.000541
      f-3     :     0.000383
101 H s       :     0.624569  s :     0.624569
      pz      :     0.133187  p :     0.413231
      px      :     0.159331
      py      :     0.120713
      dz2     :     0.025470  d :     0.100757
      dxz     :     0.026630
      dyz     :     0.022551
      dx2y2   :     0.012001
      dxy     :     0.014105
102 H s       :     0.608120  s :     0.608120
      pz      :     0.143353  p :     0.371389
      px      :     0.119710
      py      :     0.108326
      dz2     :     0.023184  d :     0.089397
      dxz     :     0.025361
      dyz     :     0.022688
      dx2y2   :     0.009031
      dxy     :     0.009133
103 O s       :     3.196699  s :     3.196699
      pz      :     1.299475  p :     4.473198
      px      :     1.600725
      py      :     1.572998
      dz2     :     0.027061  d :     0.077334
      dxz     :     0.015644
      dyz     :     0.017243
      dx2y2   :     0.010888
      dxy     :     0.006498
      f0      :     0.003325  f :     0.016732
      f+1     :     0.002728
      f-1     :     0.003754
      f+2     :     0.000127
      f-2     :     0.004733
      f+3     :     0.000506
      f-3     :     0.001559
104 H s       :     0.621495  s :     0.621495
      pz      :     0.152525  p :     0.377820
      px      :     0.112135
      py      :     0.113160
      dz2     :     0.028469  d :     0.099066
      dxz     :     0.031817
      dyz     :     0.032256
      dx2y2   :     0.003855
      dxy     :     0.002669
105 H s       :     0.613978  s :     0.613978
      pz      :     0.097069  p :     0.362932
      px      :     0.136449
      py      :     0.129413
      dz2     :     0.020632  d :     0.095911
      dxz     :     0.018614
      dyz     :     0.018117
      dx2y2   :     0.021035
      dxy     :     0.017513
106 O s       :     3.168734  s :     3.168734
      pz      :     1.487891  p :     4.455108
      px      :     1.435168
      py      :     1.532050
      dz2     :     0.022706  d :     0.082061
      dxz     :     0.005402
      dyz     :     0.017290
      dx2y2   :     0.013700
      dxy     :     0.022963
      f0      :     0.000755  f :     0.015774
      f+1     :     0.002942
      f-1     :     0.004008
      f+2     :     0.002647
      f-2     :     0.000472
      f+3     :     0.001825
      f-3     :     0.003126
107 H s       :     0.615031  s :     0.615031
      pz      :     0.162299  p :     0.381528
      px      :     0.087635
      py      :     0.131594
      dz2     :     0.034240  d :     0.102545
      dxz     :     0.019027
      dyz     :     0.026664
      dx2y2   :     0.012031
      dxy     :     0.010582
108 H s       :     0.629227  s :     0.629227
      pz      :     0.096136  p :     0.383029
      px      :     0.173973
      py      :     0.112920
      dz2     :     0.009051  d :     0.103253
      dxz     :     0.027197
      dyz     :     0.005385
      dx2y2   :     0.032081
      dxy     :     0.029540
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 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      6.0805     6.0000    -0.0805     3.4924     3.4924     0.0000
  1 H      0.7943     1.0000     0.2057     0.9326     0.9326     0.0000
  2 H      0.7266     1.0000     0.2734     0.8887     0.8887     0.0000
  3 C      6.4507     6.0000    -0.4507     4.0057     4.0057     0.0000
  4 H      0.8132     1.0000     0.1868     0.9740     0.9740    -0.0000
  5 H      0.8898     1.0000     0.1102     1.0168     1.0168     0.0000
  6 C      6.1596     6.0000    -0.1596     3.6304     3.6304     0.0000
  7 H      0.7918     1.0000     0.2082     0.9423     0.9423     0.0000
  8 H      0.8437     1.0000     0.1563     0.9567     0.9567     0.0000
  9 C      6.4083     6.0000    -0.4083     3.4229     3.4229    -0.0000
 10 H      0.7729     1.0000     0.2271     0.9529     0.9529    -0.0000
 11 H      0.8347     1.0000     0.1653     0.9472     0.9472    -0.0000
 12 O      8.4100     8.0000    -0.4100     1.7774     1.7774    -0.0000
 13 H      0.8229     1.0000     0.1771     1.0313     1.0313    -0.0000
 14 O      8.5198     8.0000    -0.5198     1.6733     1.6733    -0.0000
 15 H      0.7736     1.0000     0.2264     0.9789     0.9789    -0.0000
 16 O      8.5597     8.0000    -0.5597     1.9006     1.9006    -0.0000
 17 H      0.7252     1.0000     0.2748     0.9450     0.9450     0.0000
 18 H      0.7342     1.0000     0.2658     0.9938     0.9938    -0.0000
 19 O      8.6370     8.0000    -0.6370     2.0056     2.0056     0.0000
 20 H      0.6849     1.0000     0.3151     0.9386     0.9386     0.0000
 21 H      0.6897     1.0000     0.3103     0.9237     0.9237    -0.0000
 22 O      8.4688     8.0000    -0.4688     1.9692     1.9692     0.0000
 23 H      0.8225     1.0000     0.1775     1.0298     1.0298     0.0000
 24 H      0.7071     1.0000     0.2929     0.9376     0.9376    -0.0000
 25 O      8.5782     8.0000    -0.5782     1.9494     1.9494    -0.0000
 26 H      0.7461     1.0000     0.2539     0.9822     0.9822    -0.0000
 27 H      0.7069     1.0000     0.2931     0.9182     0.9182     0.0000
 28 O      8.4337     8.0000    -0.4337     2.0660     2.0660     0.0000
 29 H      0.7431     1.0000     0.2569     0.9707     0.9707     0.0000
 30 H      0.7903     1.0000     0.2097     1.0387     1.0387     0.0000
 31 O      8.4800     8.0000    -0.4800     1.8993     1.8993     0.0000
 32 H      0.8024     1.0000     0.1976     1.0266     1.0266     0.0000
 33 H      0.7323     1.0000     0.2677     0.9382     0.9382     0.0000
 34 O      8.5214     8.0000    -0.5214     2.0817     2.0817     0.0000
 35 H      0.7513     1.0000     0.2487     0.9446     0.9446    -0.0000
 36 H      0.7021     1.0000     0.2979     0.9322     0.9322     0.0000
 37 O      8.5128     8.0000    -0.5128     1.9263     1.9263     0.0000
 38 H      0.7790     1.0000     0.2210     0.9826     0.9826     0.0000
 39 H      0.6942     1.0000     0.3058     0.9300     0.9300    -0.0000
 40 O      8.5971     8.0000    -0.5971     1.8543     1.8543    -0.0000
 41 H      0.7063     1.0000     0.2937     0.9431     0.9431    -0.0000
 42 H      0.6873     1.0000     0.3127     0.9745     0.9745    -0.0000
 43 O      8.5804     8.0000    -0.5804     1.8787     1.8787     0.0000
 44 H      0.7576     1.0000     0.2424     1.0029     1.0029     0.0000
 45 H      0.6878     1.0000     0.3122     0.9519     0.9519     0.0000
 46 O      8.6133     8.0000    -0.6133     1.8812     1.8812     0.0000
 47 H      0.6898     1.0000     0.3102     0.9576     0.9576    -0.0000
 48 H      0.7133     1.0000     0.2867     0.9696     0.9696     0.0000
 49 O      8.4837     8.0000    -0.4837     2.0001     2.0001    -0.0000
 50 H      0.7549     1.0000     0.2451     1.0567     1.0567    -0.0000
 51 H      0.7730     1.0000     0.2270     1.0695     1.0695    -0.0000
 52 O      8.5927     8.0000    -0.5927     1.8498     1.8498     0.0000
 53 H      0.6801     1.0000     0.3199     0.9291     0.9291    -0.0000
 54 H      0.6887     1.0000     0.3113     0.9049     0.9049    -0.0000
 55 O      8.4859     8.0000    -0.4859     1.9788     1.9788    -0.0000
 56 H      0.7777     1.0000     0.2223     0.9972     0.9972    -0.0000
 57 H      0.6758     1.0000     0.3242     0.9203     0.9203    -0.0000
 58 O      8.6747     8.0000    -0.6747     1.7870     1.7870    -0.0000
 59 H      0.6750     1.0000     0.3250     0.9278     0.9278    -0.0000
 60 H      0.6534     1.0000     0.3466     0.9149     0.9149     0.0000
 61 O      8.4954     8.0000    -0.4954     1.9529     1.9529    -0.0000
 62 H      0.7205     1.0000     0.2795     0.9469     0.9469    -0.0000
 63 H      0.7310     1.0000     0.2690     0.9750     0.9750     0.0000
 64 O      8.4689     8.0000    -0.4689     2.0517     2.0517     0.0000
 65 H      0.7861     1.0000     0.2139     0.9779     0.9779     0.0000
 66 H      0.6719     1.0000     0.3281     0.9269     0.9269     0.0000
 67 O      8.6976     8.0000    -0.6976     1.7908     1.7908     0.0000
 68 H      0.6611     1.0000     0.3389     0.9222     0.9222    -0.0000
 69 H      0.6980     1.0000     0.3020     0.9481     0.9481     0.0000
 70 O      8.6360     8.0000    -0.6360     1.8482     1.8482    -0.0000
 71 H      0.6542     1.0000     0.3458     0.9085     0.9085    -0.0000
 72 H      0.6927     1.0000     0.3073     0.9336     0.9336    -0.0000
 73 O      8.6447     8.0000    -0.6447     1.7960     1.7960     0.0000
 74 H      0.6811     1.0000     0.3189     0.9208     0.9208     0.0000
 75 H      0.6438     1.0000     0.3562     0.8847     0.8847    -0.0000
 76 O      8.6512     8.0000    -0.6512     1.7952     1.7952    -0.0000
 77 H      0.7205     1.0000     0.2795     0.9717     0.9717    -0.0000
 78 H      0.6708     1.0000     0.3292     0.9389     0.9389    -0.0000
 79 O      8.6146     8.0000    -0.6146     1.7831     1.7831    -0.0000
 80 H      0.6837     1.0000     0.3163     0.8975     0.8975    -0.0000
 81 H      0.7550     1.0000     0.2450     1.0400     1.0400     0.0000
 82 O      8.5675     8.0000    -0.5675     1.8022     1.8022     0.0000
 83 H      0.6943     1.0000     0.3057     0.8890     0.8890     0.0000
 84 H      0.7852     1.0000     0.2148     0.9986     0.9986    -0.0000
 85 O      8.4991     8.0000    -0.4991     1.9901     1.9901     0.0000
 86 H      0.6777     1.0000     0.3223     0.9207     0.9207     0.0000
 87 H      0.7660     1.0000     0.2340     0.9789     0.9789     0.0000
 88 O      8.7213     8.0000    -0.7213     1.8095     1.8095     0.0000
 89 H      0.6530     1.0000     0.3470     0.9564     0.9564    -0.0000
 90 H      0.6959     1.0000     0.3041     0.9602     0.9602     0.0000
 91 O      8.4778     8.0000    -0.4778     1.9871     1.9871     0.0000
 92 H      0.6911     1.0000     0.3089     0.9162     0.9162     0.0000
 93 H      0.7945     1.0000     0.2055     0.9891     0.9891     0.0000
 94 O      8.4891     8.0000    -0.4891     1.9408     1.9408     0.0000
 95 H      0.7233     1.0000     0.2767     0.9621     0.9621     0.0000
 96 H      0.7347     1.0000     0.2653     0.9514     0.9514    -0.0000
 97 O      8.6480     8.0000    -0.6480     1.8246     1.8246    -0.0000
 98 H      0.6768     1.0000     0.3232     0.9476     0.9476     0.0000
 99 H      0.6919     1.0000     0.3081     0.9589     0.9589    -0.0000
100 O      8.5695     8.0000    -0.5695     1.8116     1.8116    -0.0000
101 H      0.7428     1.0000     0.2572     0.9789     0.9789     0.0000
102 H      0.7136     1.0000     0.2864     0.9624     0.9624     0.0000
103 O      8.6021     8.0000    -0.6021     1.8542     1.8542    -0.0000
104 H      0.6764     1.0000     0.3236     0.9217     0.9217     0.0000
105 H      0.6937     1.0000     0.3063     0.9383     0.9383    -0.0000
106 O      8.5236     8.0000    -0.5236     1.9459     1.9459    -0.0000
107 H      0.6872     1.0000     0.3128     0.9458     0.9458    -0.0000
108 H      0.7815     1.0000     0.2185     1.0006     1.0006    -0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9614 B(  0-C ,  2-H ) :   0.9198 B(  0-C ,  3-C ) :   0.7910 
B(  0-C ,  6-C ) :   0.1150 B(  0-C , 14-O ) :   0.7118 B(  3-C ,  4-H ) :   0.9952 
B(  3-C ,  5-H ) :   1.0743 B(  3-C ,  6-C ) :   0.8179 B(  3-C ,  9-C ) :   0.1060 
B(  3-C , 94-O ) :   0.1558 B(  6-C ,  7-H ) :   1.0097 B(  6-C ,  8-H ) :   0.9882 
B(  6-C ,  9-C ) :   0.5676 B(  6-C , 12-O ) :  -0.1079 B(  9-C , 10-H ) :   0.9885 
B(  9-C , 11-H ) :   1.0321 B(  9-C , 12-O ) :   0.8893 B(  9-C ,100-O ) :  -0.1264 
B( 12-O , 13-H ) :   0.9779 B( 14-O , 15-H ) :   0.9631 B( 16-O , 17-H ) :   0.8991 
B( 16-O , 18-H ) :   0.8954 B( 19-O , 20-H ) :   0.9098 B( 19-O , 21-H ) :   0.9312 
B( 22-O , 23-H ) :   0.9742 B( 22-O , 24-H ) :   0.8755 B( 25-O , 26-H ) :   0.9121 
B( 25-O , 27-H ) :   0.8993 B( 28-O , 29-H ) :   0.9672 B( 28-O , 30-H ) :   0.9418 
B( 31-O , 32-H ) :   1.0091 B( 31-O , 33-H ) :   0.9058 B( 34-O , 35-H ) :   0.9700 
B( 34-O , 36-H ) :   0.9418 B( 37-O , 38-H ) :   0.9342 B( 37-O , 39-H ) :   0.9290 
B( 40-O , 41-H ) :   0.9255 B( 40-O , 42-H ) :   0.8930 B( 43-O , 44-H ) :   0.9690 
B( 43-O , 45-H ) :   0.9018 B( 46-O , 47-H ) :   0.9497 B( 46-O , 48-H ) :   0.8730 
B( 49-O , 50-H ) :   0.9998 B( 49-O , 51-H ) :   0.9850 B( 52-O , 53-H ) :   0.9107 
B( 52-O , 54-H ) :   0.8957 B( 55-O , 56-H ) :   0.9602 B( 55-O , 57-H ) :   0.9095 
B( 58-O , 59-H ) :   0.9132 B( 58-O , 60-H ) :   0.8589 B( 61-O , 62-H ) :   0.9261 
B( 61-O , 63-H ) :   0.9522 B( 64-O , 65-H ) :   0.9599 B( 64-O , 66-H ) :   0.9271 
B( 64-O , 68-H ) :   0.1064 B( 67-O , 68-H ) :   0.7991 B( 67-O , 69-H ) :   0.9416 
B( 70-O , 71-H ) :   0.9047 B( 70-O , 72-H ) :   0.8593 B( 73-O , 74-H ) :   0.8283 
B( 73-O , 75-H ) :   0.8756 B( 76-O , 77-H ) :   0.8806 B( 76-O , 78-H ) :   0.9228 
B( 79-O , 80-H ) :   0.8260 B( 79-O , 81-H ) :   0.9332 B( 82-O , 83-H ) :   0.8280 
B( 82-O , 84-H ) :   0.9418 B( 85-O , 86-H ) :   0.9219 B( 85-O , 87-H ) :   0.9620 
B( 88-O , 89-H ) :   0.8718 B( 88-O , 90-H ) :   0.8929 B( 91-O , 92-H ) :   0.9240 
B( 91-O , 93-H ) :   0.9598 B( 94-O , 95-H ) :   0.9479 B( 94-O , 96-H ) :   0.9227 
B( 97-O , 98-H ) :   0.9344 B( 97-O , 99-H ) :   0.8817 B(100-O ,101-H ) :   0.9276 
B(100-O ,102-H ) :   0.9086 B(103-O ,104-H ) :   0.9092 B(103-O ,105-H ) :   0.9226 
B(106-O ,107-H ) :   0.9400 B(106-O ,108-H ) :   0.9907 

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

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

Total SCF time: 0 days 0 hours 11 min 53 sec 

Total time                  ....     713.475 sec
Sum of individual times     ....     694.113 sec  ( 97.3%)

Fock matrix formation       ....     621.325 sec  ( 87.1%)
  Split-RI-J                ....      51.605 sec  (  8.3% of F)
  Chain of spheres X        ....     524.292 sec  ( 84.4% of F)
  XC integration            ....      36.751 sec  (  5.9% of F)
    Basis function eval.    ....       6.776 sec  ( 18.4% of XC)
    Density eval.           ....      15.331 sec  ( 41.7% of XC)
    XC-Functional eval.     ....       0.294 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.343 sec  ( 25.4% of XC)
Diagonalization             ....      11.839 sec  (  1.7%)
Density matrix formation    ....       2.060 sec  (  0.3%)
Population analysis         ....       3.795 sec  (  0.5%)
Initial guess               ....       6.206 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.719 sec  (  1.8%)
SOSCF solution              ....      12.397 sec  (  1.7%)
Grid generation             ....      23.772 sec  (  3.3%)

Maximum memory used throughout the entire SCF-calculation: 1182.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2846.224937552402
-------------------------   --------------------



           ************************************************************
           *        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                  ...  628
Basis set dimensions             ... 2710
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 ( 33.5 sec)
RI-J gradient            (SHARK) ... done ( 13.1 sec)
COSX-gradient                    ... done (143.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1557 FIXED CARTESIAN COORDINATES
   1   C   :    0.019516592   -0.011757377   -0.000086474
   2   H   :   -0.021466486    0.003093682    0.003417034
   3   H   :   -0.005412915   -0.002421973    0.001067284
   4   C   :    0.010461697   -0.025334478    0.000495191
   5   H   :    0.000739148    0.007059509    0.002902350
   6   H   :    0.002260904    0.003229826   -0.013373854
   7   C   :   -0.041599472    0.014765153   -0.004219259
   8   H   :    0.015919135   -0.002892319    0.016620419
   9   H   :    0.008180130    0.022839360    0.006319446
  10   C   :    0.017663717   -0.063594093   -0.034153328
  11   H   :    0.004499375    0.014612739    0.003291219
  12   H   :   -0.018379798    0.020493709    0.028747465
  13   O   :    0.001007594    0.006050436    0.014660787
  14   H   :   -0.006557533    0.007599822   -0.021411444
  15   O   :    0.030936242    0.003134257   -0.000045718
  16   H   :   -0.010038525    0.004968819   -0.004262961
  17   O   :   -0.021934045   -0.021715667    0.006837206
  18   H   :    0.024169397    0.025358481   -0.013867771
  19   H   :   -0.011940668   -0.008064318    0.003795350
  20   O   :   -0.003698123   -0.007985642    0.017990701
  21   H   :   -0.003797476    0.004331246   -0.024543816
  22   H   :    0.007237264    0.006313177    0.008757874
  23   O   :   -0.010746552   -0.011443063   -0.000727828
  24   H   :    0.040552186    0.010287579    0.003607691
  25   H   :   -0.022343162   -0.001351782   -0.004990562
  26   O   :   -0.026820921    0.000554845    0.016808753
  27   H   :    0.013087657   -0.006881196   -0.011920130
  28   H   :    0.018959967    0.003830552   -0.011419358
  29   O   :   -0.022210167   -0.000554222    0.008470163
  30   H   :    0.019890735   -0.013325091   -0.005585298
  31   H   :    0.001862191    0.009630370    0.000065685
  32   O   :   -0.013221690   -0.002473494   -0.008876081
  33   H   :   -0.000725464    0.006496945    0.013254510
  34   H   :   -0.003324736   -0.003077960   -0.001833197
  35   O   :    0.060110173    0.022270580    0.031163130
  36   H   :   -0.027658966   -0.024846884    0.005417483
  37   H   :   -0.019603437   -0.004590746   -0.030367778
  38   O   :    0.034006037    0.037400021    0.010479520
  39   H   :   -0.041933887   -0.034704626   -0.009103746
  40   H   :    0.009104056    0.006514674   -0.003485521
  41   O   :    0.010707772    0.049603866   -0.012864647
  42   H   :    0.002544601   -0.013963245    0.010652183
  43   H   :   -0.001187857   -0.024200751    0.004415684
  44   O   :    0.010787147    0.031580042   -0.003879490
  45   H   :   -0.009939935   -0.015972497    0.003659135
  46   H   :   -0.000406369   -0.002536858   -0.000562073
  47   O   :   -0.013425294    0.007217123    0.004636974
  48   H   :    0.012991151   -0.007239410   -0.010260107
  49   H   :    0.013039797    0.008709255    0.007540844
  50   O   :   -0.034079073   -0.031411845   -0.011594359
  51   H   :    0.007163378    0.012439275    0.013318440
  52   H   :    0.018941256    0.000986757   -0.002846914
  53   O   :    0.017535091    0.016353724   -0.010482411
  54   H   :   -0.037955892   -0.016997296   -0.005641897
  55   H   :    0.013351584    0.005184892    0.012616903
  56   O   :   -0.013946832   -0.031575881   -0.029367630
  57   H   :    0.013200624   -0.002239950    0.009368001
  58   H   :   -0.001076945    0.016685643    0.015389144
  59   O   :    0.011225946    0.002088470   -0.018066275
  60   H   :   -0.010446400   -0.003607345    0.009752189
  61   H   :   -0.000313842    0.006209091    0.014681224
  62   O   :   -0.005218126    0.024339327    0.010316918
  63   H   :   -0.015747444   -0.016847017   -0.003854048
  64   H   :   -0.001585823   -0.003371775   -0.012769256
  65   O   :    0.003695730    0.011367998    0.011487372
  66   H   :    0.004269889    0.000099227   -0.011335408
  67   H   :    0.008659880   -0.001849538    0.007352495
  68   O   :    0.016445035    0.001781733   -0.039088894
  69   H   :   -0.021933344   -0.021693786    0.018758134
  70   H   :   -0.003779851    0.007612040    0.026053841
  71   O   :   -0.012562177    0.011441455    0.023604680
  72   H   :   -0.000297508   -0.008354784   -0.012115133
  73   H   :    0.000707422    0.000944983    0.001181151
  74   O   :    0.005024810    0.048086837    0.006550792
  75   H   :    0.004873386   -0.005925362    0.004629965
  76   H   :   -0.010803117   -0.026155807   -0.007301889
  77   O   :   -0.013726606    0.023556577    0.013236421
  78   H   :    0.003915527   -0.010852461   -0.010726878
  79   H   :    0.005136182    0.003342943   -0.002680300
  80   O   :   -0.030771286   -0.003499731    0.006126925
  81   H   :    0.025694043    0.001469012   -0.001396855
  82   H   :    0.004454725   -0.012209056    0.008172153
  83   O   :   -0.001920850    0.016721610    0.019517489
  84   H   :    0.013550588    0.008212203   -0.011991697
  85   H   :   -0.003479964   -0.028361983   -0.014014953
  86   O   :    0.002273107    0.000344576   -0.007669065
  87   H   :    0.001897495    0.007436306    0.024249255
  88   H   :   -0.003286867    0.007187383    0.000570824
  89   O   :    0.010212558    0.021281414   -0.012312276
  90   H   :   -0.009005677   -0.036681684    0.003899814
  91   H   :    0.013709839    0.002134226    0.002535970
  92   O   :    0.022375996    0.003792272    0.038241711
  93   H   :   -0.000247361   -0.014255193    0.001770842
  94   H   :   -0.014985405    0.020939969   -0.036963238
  95   O   :   -0.021768435    0.008925009   -0.030475866
  96   H   :    0.003699947   -0.006432308    0.003801862
  97   H   :    0.011995877   -0.008750052    0.029300671
  98   O   :   -0.001567903   -0.011694079    0.013492307
  99   H   :    0.011371074   -0.002589257   -0.004746744
 100   H   :    0.002131580    0.003343567    0.001779351
 101   O   :    0.005621912    0.001380646   -0.019149315
 102   H   :   -0.005431614    0.007761921   -0.003723424
 103   H   :    0.011908967   -0.010775431    0.019861159
 104   O   :   -0.001665309   -0.002848741    0.007911731
 105   H   :    0.002809523   -0.003878504   -0.011077619
 106   H   :   -0.002260751   -0.001921058   -0.012191941
 107   O   :    0.025716354   -0.009651603   -0.016906707
 108   H   :   -0.004171292    0.007339627    0.029253893
 109   H   :   -0.013573696   -0.002662300    0.000092993
 110   Q   :   -0.092588926    0.014501238   -0.297687403
 111   Q   :   -0.159481384   -0.190638101    0.182607326
 112   Q   :    0.244944031    0.179867277    0.116249436
 113   Q   :   -0.178769361   -0.185844268   -0.008942842
 114   Q   :    0.139428507    0.108575018    0.219610031
 115   Q   :    0.028166632    0.097400752   -0.206779733
 116   Q   :    0.201942869    0.206473011   -0.131023909
 117   Q   :    0.046579237   -0.258365301    0.072930480
 118   Q   :   -0.244063856    0.047421895    0.055926156
 119   Q   :   -0.211024852    0.081105992    0.124433896
 120   Q   :    0.041374727   -0.138296724   -0.233640048
 121   Q   :    0.166199437    0.055470549    0.110043085
 122   Q   :   -0.102020555   -0.141586750    0.214021500
 123   Q   :    0.158198160    0.263866836    0.071323776
 124   Q   :   -0.056053669   -0.120335629   -0.285004070
 125   Q   :   -0.013719081   -0.139159787    0.252097560
 126   Q   :   -0.195241197    0.019193075   -0.186932914
 127   Q   :    0.228307782    0.125230021   -0.066257263
 128   Q   :    0.281606934   -0.061985219   -0.002578098
 129   Q   :   -0.220140363   -0.217492651   -0.091675113
 130   Q   :   -0.067740868    0.272010545    0.096214586
 131   Q   :    0.264661396   -0.149999427    0.061661968
 132   Q   :   -0.087649833    0.019730184   -0.242135896
 133   Q   :   -0.176773343    0.120216261    0.187270029
 134   Q   :    0.053893703   -0.110349082   -0.214557717
 135   Q   :    0.132693092   -0.010857823    0.219289675
 136   Q   :   -0.177419959    0.127875685   -0.011064675
 137   Q   :   -0.248117198    0.079045012   -0.063938422
 138   Q   :    0.222261627   -0.036162496   -0.183832365
 139   Q   :    0.027715625   -0.049279098    0.248342773
 140   Q   :    0.005035225    0.269805127    0.018639411
 141   Q   :   -0.222302737   -0.166183418   -0.042041771
 142   Q   :    0.230340508   -0.112078316    0.011792247
 143   Q   :    0.103658853    0.230623735   -0.072912170
 144   Q   :   -0.245385269   -0.035252331    0.145245142
 145   Q   :    0.135301243   -0.192187687   -0.066021983
 146   Q   :   -0.182394217    0.162403371   -0.187173514
 147   Q   :   -0.038753897   -0.313888980    0.044608953
 148   Q   :    0.220957860    0.156203963    0.143649023
 149   Q   :    0.208041938   -0.023245803    0.169983288
 150   Q   :   -0.115308037    0.211315648   -0.123506360
 151   Q   :   -0.084849336   -0.185254716   -0.046745902
 152   Q   :   -0.105605550   -0.250494967    0.048560128
 153   Q   :   -0.006985021    0.116640740   -0.279893170
 154   Q   :    0.108275744    0.135480995    0.222517430
 155   Q   :    0.222349728   -0.125867737    0.019926808
 156   Q   :   -0.173482161    0.014813154   -0.247209281
 157   Q   :   -0.051687324    0.114658431    0.234388409
 158   Q   :   -0.051343638   -0.231289792    0.187730788
 159   Q   :   -0.113629418   -0.010753826   -0.295630752
 160   Q   :    0.163137510    0.242450315    0.099375920
 161   Q   :    0.111941978   -0.179373836   -0.188548826
 162   Q   :   -0.009364101    0.270810278   -0.013970039
 163   Q   :   -0.107838206   -0.090005048    0.204897494
 164   Q   :    0.088420426    0.230061467   -0.082499643
 165   Q   :   -0.212799634   -0.147597625   -0.072685284
 166   Q   :    0.119412969   -0.081354695    0.146038367
 167   Q   :   -0.168162737    0.180780398    0.082909474
 168   Q   :    0.018342767   -0.243796725    0.050045797
 169   Q   :    0.150112870    0.065716052   -0.126684741
 170   Q   :    0.026753258    0.205150809    0.177900674
 171   Q   :    0.028370036   -0.274832154    0.093531345
 172   Q   :   -0.050484068    0.068106103   -0.277060773
 173   Q   :    0.172371729    0.143410959    0.064644284
 174   Q   :   -0.306150226    0.004680872    0.089036206
 175   Q   :    0.119630773   -0.152262388   -0.173805029
 176   Q   :   -0.124457117   -0.186526061   -0.161350292
 177   Q   :   -0.001438869   -0.011767308    0.295269008
 178   Q   :    0.120884864    0.201399027   -0.128839067
 179   Q   :    0.255739180   -0.150189741    0.044339188
 180   Q   :   -0.052538164    0.252988729    0.083153113
 181   Q   :   -0.197734492   -0.111046560   -0.123605069
 182   Q   :    0.186679702   -0.195581817   -0.159480669
 183   Q   :    0.067255999    0.082606136    0.294573090
 184   Q   :   -0.255856004    0.104996128   -0.127801052
 185   Q   :   -0.109042029    0.170262638   -0.231997735
 186   Q   :   -0.091719746   -0.300446328   -0.006897390
 187   Q   :    0.196126857    0.129145325    0.236014061
 188   Q   :    0.290813311    0.066462890    0.027972580
 189   Q   :   -0.086018186   -0.274017507   -0.106758505
 190   Q   :   -0.206251361    0.212064485    0.079374238
 191   Q   :   -0.218850449   -0.216002249   -0.040041241
 192   Q   :    0.156225228    0.087528520   -0.226270315
 193   Q   :    0.058464072    0.125582761    0.268495165
 194   Q   :   -0.105409490   -0.090333967    0.262461915
 195   Q   :   -0.069067797    0.243648070   -0.159425104
 196   Q   :    0.172229393   -0.153614983   -0.098188097
 197   Q   :    0.035381737    0.213088338   -0.182578792
 198   Q   :   -0.008855112   -0.254425819   -0.061653041
 199   Q   :   -0.025818357    0.045309032    0.245806699
 200   Q   :    0.075945065    0.042604510    0.299416584
 201   Q   :    0.161575639   -0.173182060   -0.186611666
 202   Q   :   -0.230537168    0.129633350   -0.108712175
 203   Q   :   -0.092023660   -0.195552002    0.148023743
 204   Q   :    0.230010671    0.156903059   -0.015356849
 205   Q   :   -0.138521259    0.046949755   -0.129452391
 206   Q   :   -0.282530729    0.033645740   -0.008219161
 207   Q   :    0.170893251    0.188029356   -0.157123996
 208   Q   :    0.113365604   -0.218115322    0.165094201
 209   Q   :   -0.143856457   -0.011816243    0.237358391
 210   Q   :    0.124910947   -0.248569708   -0.106070829
 211   Q   :    0.022767534    0.256493389   -0.121943013
 212   Q   :    0.004453240    0.203313773    0.180924244
 213   Q   :    0.219571885   -0.153422236   -0.064542425
 214   Q   :   -0.221673251   -0.034756899   -0.109528000
 215   Q   :   -0.174946831    0.234912466   -0.053238166
 216   Q   :   -0.118936933   -0.265891498    0.034991819
 217   Q   :    0.294865448    0.034262155    0.021753231
 218   Q   :   -0.024882099    0.209447591    0.218569987
 219   Q   :   -0.106684225    0.081542307   -0.293231665
 220   Q   :    0.130610823   -0.296290902    0.074955873
 221   Q   :   -0.261961695   -0.042112594    0.123171526
 222   Q   :    0.176613906    0.209936311    0.069477023
 223   Q   :    0.083851265   -0.174176710   -0.194000021
 224   Q   :    0.221663610   -0.097513900    0.137536494
 225   Q   :   -0.150550423    0.248999825    0.046980837
 226   Q   :   -0.067960407   -0.165034353   -0.177172907
 227   Q   :   -0.073409746   -0.062031200   -0.282217665
 228   Q   :   -0.057614233    0.224465005    0.135534662
 229   Q   :    0.128301194   -0.157527095    0.142490764
 230   Q   :   -0.176621092   -0.169673139    0.153670591
 231   Q   :    0.185720010   -0.059194941   -0.195714469
 232   Q   :    0.002999446    0.226785988    0.049620812
 233   Q   :   -0.028498768   -0.275903836   -0.067640958
 234   Q   :    0.214803974    0.117722667   -0.006261209
 235   Q   :   -0.192637859    0.138466128    0.069094678
 236   Q   :   -0.091074192   -0.197317171    0.218988504
 237   Q   :    0.229972064    0.193287520    0.072559627
 238   Q   :   -0.135141949   -0.001296218   -0.288656931
 239   Q   :   -0.207434975    0.025148439   -0.174328208
 240   Q   :    0.271066070   -0.160936526   -0.093423334
 241   Q   :   -0.055621877    0.129187372    0.273698067
 242   Q   :   -0.205321484    0.058511576    0.184018244
 243   Q   :    0.090758692    0.133269309   -0.177291547
 244   Q   :    0.111893846   -0.184309776    0.008631028
 245   Q   :   -0.175390363    0.048169253    0.152149858
 246   Q   :    0.226883639   -0.052067634    0.039445058
 247   Q   :   -0.056217502    0.010730476   -0.190394028
 248   Q   :   -0.021571834   -0.180384409    0.201152918
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 527   Q   :    0.037556464   -0.113842253   -0.217448250
 528   Q   :   -0.244443743    0.094567365    0.092752652
 529   Q   :    0.194104838    0.018123271    0.125373591
 530   Q   :   -0.138712213    0.230076439    0.108297043
 531   Q   :    0.216151894    0.017179727   -0.235404587
 532   Q   :   -0.076527759   -0.235535578    0.123522378
 533   Q   :   -0.032791402    0.142532492   -0.283005371
 534   Q   :   -0.024100505    0.160922705    0.259803294
 535   Q   :    0.058913579   -0.306317833    0.020133829
 536   Q   :   -0.026180004   -0.276009759   -0.050883184
 537   Q   :    0.156709631    0.113375379    0.198155005
 538   Q   :   -0.145033981    0.170106892   -0.143539284
 539   Q   :    0.143404900    0.016332956    0.240256833
 540   Q   :   -0.019815369   -0.203692856   -0.164007062
 541   Q   :   -0.130374950    0.186795006   -0.084110312
 542   Q   :    0.256040730    0.066436865    0.017810304
 543   Q   :   -0.112347087   -0.198792175   -0.134699480
 544   Q   :   -0.153750484    0.133345637    0.110991691
 545   Q   :    0.047882583   -0.235515984    0.068304948
 546   Q   :   -0.045655720    0.105242875   -0.254566469
 547   Q   :   -0.008207906    0.128369876    0.181607844
 548   Q   :   -0.212978317   -0.185166551   -0.078165225
 549   Q   :   -0.007017081    0.242834077    0.053766318
 550   Q   :    0.222032600   -0.064856093    0.022669352
 551   Q   :    0.060144198   -0.299670067   -0.022160624
 552   Q   :   -0.044121372    0.154643810   -0.250055255
 553   Q   :   -0.012880923    0.141038571    0.274733689
 554   Q   :    0.160874374   -0.096035917   -0.270746742
 555   Q   :   -0.257431100    0.173348799   -0.036015287
 556   Q   :    0.102097611   -0.080054578    0.307247629
 557   Q   :    0.138612937    0.182157027   -0.182787209
 558   Q   :   -0.309424190   -0.006379862    0.002303499
 559   Q   :    0.173267431   -0.175179250    0.163055771
 560   Q   :    0.138732416   -0.103516413    0.237392311
 561   Q   :   -0.018716360    0.257883628   -0.073619552
 562   Q   :   -0.123460005   -0.153067753   -0.158486430
 563   Q   :   -0.179906019    0.154207859    0.099846847
 564   Q   :   -0.024680460   -0.268476837   -0.079674092
 565   Q   :    0.215220220    0.115088971   -0.026649665
 566   Q   :   -0.226270374   -0.100288974   -0.103503773
 567   Q   :    0.008754320    0.075254792    0.286059073
 568   Q   :    0.223337460    0.022701086   -0.183340738
 569   Q   :   -0.013831871    0.152270746    0.218372418
 570   Q   :    0.161914578   -0.203215087   -0.060564227
 571   Q   :   -0.150708260    0.063742053   -0.154558422
 572   Q   :   -0.012036420    0.267816521   -0.014963872
 573   Q   :    0.177665887   -0.184458249   -0.123287630
 574   Q   :   -0.150021826   -0.083073091    0.136393377
 575   Q   :   -0.094708470   -0.163546280    0.204361270
 576   Q   :   -0.068196912    0.068266975   -0.239981192
 577   Q   :    0.155995907    0.101463216    0.035694100
 578   Q   :    0.106612196    0.215590277   -0.140134044
 579   Q   :    0.181161292   -0.220170918    0.153233480
 580   Q   :   -0.278894093   -0.003300117   -0.008112779
 581   Q   :   -0.015458023   -0.094567077   -0.243077933
 582   Q   :    0.240642604    0.056147080    0.159200415
 583   Q   :   -0.207766298    0.034830036    0.076768090
 584   Q   :   -0.143609469   -0.019103372   -0.208469790
 585   Q   :   -0.067986172   -0.151947121    0.285731056
 586   Q   :    0.207078568    0.165124724   -0.065767096
 587   Q   :   -0.242445077   -0.092714537    0.114633464
 588   Q   :    0.038825114    0.009917553   -0.273921208
 589   Q   :    0.209229510    0.082449703    0.154185276
 590   Q   :    0.160680210   -0.138458616   -0.145704591
 591   Q   :   -0.275650395   -0.041038482    0.063180564
 592   Q   :    0.097896101    0.177582725    0.081056876
 593   Q   :    0.122687391   -0.203846297    0.159508430
 594   Q   :   -0.230190859   -0.073475175   -0.216569315
 595   Q   :    0.111841748    0.272316661    0.048886888
 596   Q   :    0.178538229    0.012156469    0.173605439
 597   Q   :    0.026656918   -0.130382859   -0.270194418
 598   Q   :   -0.213338673    0.113620910    0.086610997
 599   Q   :    0.140909713   -0.229630283   -0.120057277
 600   Q   :   -0.239574227    0.060221049    0.008742019
 601   Q   :    0.098317466    0.177083661    0.108431668
 602   Q   :    0.074418648    0.146344608   -0.218189753
 603   Q   :   -0.243826016    0.034552156    0.155307978
 604   Q   :    0.162574643   -0.184256861    0.071263162
 605   Q   :   -0.263462463   -0.101482856    0.041065492
 606   Q   :    0.254555113   -0.160764740   -0.002663379
 607   Q   :    0.019522378    0.262727167   -0.041250145
 608   Q   :    0.040700544   -0.283435432   -0.020445517
 609   Q   :   -0.023348997    0.198352897   -0.186111112
 610   Q   :   -0.017666165    0.082366087    0.202079150
 611   Q   :   -0.110755157    0.079567516   -0.254731044
 612   Q   :    0.102944588   -0.266415595    0.066799917
 613   Q   :   -0.002822308    0.178259382    0.190666098
 614   Q   :   -0.006805916   -0.276087166    0.114790038
 615   Q   :    0.072727549    0.233855159    0.167468070
 616   Q   :   -0.060665356    0.040156397   -0.276630073
 617   Q   :    0.143943348    0.132113974   -0.170830800
 618   Q   :   -0.263008237   -0.051525760    0.003357747
 619   Q   :    0.114871257   -0.074233004    0.161719213
 620   Q   :   -0.290129308   -0.046131804    0.096454210
 621   Q   :    0.040960695    0.014572267   -0.245851597
 622   Q   :    0.249423010    0.014875162    0.163778293
 623   Q   :    0.015176419    0.157906739    0.215250865
 624   Q   :   -0.203907491    0.031308076   -0.198493188
 625   Q   :    0.185929003   -0.194089736   -0.014270400
 626   Q   :   -0.035265360   -0.280642988   -0.053422317
 627   Q   :    0.065118365    0.112375552    0.279183489
 628   Q   :   -0.027831643    0.178325679   -0.236893378

Difference to translation invariance:
           :   -0.0004434225    0.0000251648   -0.0004222883

Difference to rotation invariance:
           :   -0.0067022539   -0.0017734190    0.0067861749

Norm of the cartesian gradient     ...    6.3275283335
RMS gradient                       ...    0.1457785578
MAX gradient                       ...    0.3287821315

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

Total SCF gradient time            ...      235.621 sec

One electron gradient       ....      33.505 sec  ( 14.2%)
RI-J Coulomb gradient       ....      13.089 sec  (  5.6%)
COSX gradient               ....     143.822 sec  ( 61.0%)
XC gradient                 ....      18.807 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 858.6 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                                         ... final091.orca.gbw
Electron density                                ... final091.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.107075, 19.657794 19.098783)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      2.46949      -0.21762       0.01094
Nuclear contribution   :    -18.12035     -10.53121     -15.13908
                        -----------------------------------------
Total Dipole Moment    :    -15.65086     -10.74883     -15.12815
                        -----------------------------------------
Magnitude (a.u.)       :     24.27648
Magnitude (Debye)      :     61.70591



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001793     0.001594     0.001366 
Rotational constants in MHz :    53.743871    47.785868    40.959827 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -18.099861    15.898208     2.998252 
x,y,z [Debye]:   -46.006190    40.410033     7.620951 

 

Timings for individual modules:

Sum of individual times         ...      972.712 sec (=  16.212 min)
GTO integral calculation        ...       14.105 sec (=   0.235 min)   1.5 %
SCF iterations                  ...      718.201 sec (=  11.970 min)  73.8 %
SCF Gradient evaluation         ...      240.406 sec (=   4.007 min)  24.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 20 seconds 661 msec
