
                                 *****************
                                 * 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 = final087.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.6  12.38  10.24  #1
| 28>   H  9.33  11.67  9.5  #2
| 29>   H  9.5  13.36  9.74  #3
| 30>   C  11.04  12.22  10.58  #4
| 31>   H  11.63  12.41  9.73  #5
| 32>   H  11.43  12.77  11.39  #6
| 33>   C  11.11  10.67  10.98  #7
| 34>   H  10.89  10.11  10.09  #8
| 35>   H  10.37  10.41  11.75  #9
| 36>   C  12.48  10.27  11.5  #10
| 37>   H  12.62  10.73  12.5  #11
| 38>   H  13.2  10.58  10.79  #12
| 39>   O  12.56  8.83  11.58  #13
| 40>   H  13.39  8.65  12.09  #14
| 41>   O  8.61  12.28  11.29  #15
| 42>   H  8.65  13.08  11.82  #16
| 43>   O  7.55  8.76  12.34  #17
| 44>   H  8.21  8.45  11.68  #18
| 45>   H  7.41  8.02  12.99  #19
| 46>   O  7.86  14.54  13.05  #20
| 47>   H  7.25  15.03  12.41  #21
| 48>   H  8.74  14.96  13.08  #22
| 49>   O  8.72  14.54  7.04  #23
| 50>   H  8.43  14.26  6.15  #24
| 51>   H  7.89  14.4  7.52  #25
| 52>   O  6.43  11.31  8.45  #26
| 53>   H  7.3  11  8.05  #27
| 54>   H  6.42  10.75  9.28  #28
| 55>   O  13.06  15.4  11.62  #29
| 56>   H  12.3  15.44  12.2  #30
| 57>   H  13.84  15.63  12.15  #31
| 58>   O  6.42  15.42  10.96  #32
| 59>   H  6.93  16.19  10.66  #33
| 60>   H  6.47  14.96  10.1  #34
| 61>   O  14.88  9.08  13.74  #35
| 62>   H  14.47  9.16  14.59  #36
| 63>   H  15.48  9.8  13.55  #37
| 64>   O  7.03  6.82  14.38  #38
| 65>   H  7.6  7.14  15.12  #39
| 66>   H  7.41  6.04  13.97  #40
| 67>   O  8.05  11.46  14.53  #41
| 68>   H  7.83  12.34  14.85  #42
| 69>   H  7.43  11.27  13.77  #43
| 70>   O  10.59  15.16  13.28  #44
| 71>   H  10.6  15.97  13.89  #45
| 72>   H  10.67  14.35  13.83  #46
| 73>   O  13.98  17.74  14.51  #47
| 74>   H  13.5  18.58  14.29  #48
| 75>   H  14.15  17.29  13.65  #49
| 76>   O  15.55  10.63  9.77  #50
| 77>   H  15.2  11.4  10.26  #51
| 78>   H  16.46  10.66  9.54  #52
| 79>   O  8.62  8.25  8.3  #53
| 80>   H  9.07  8.13  9.15  #54
| 81>   H  8.1  7.45  8.19  #55
| 82>   O  5.99  11.33  11.71  #56
| 83>   H  6.86  11.68  11.46  #57
| 84>   H  6.09  10.38  11.85  #58
| 85>   O  10.1  7.47  10.96  #59
| 86>   H  10.93  7.99  11.28  #60
| 87>   H  10.28  6.53  11.07  #61
| 88>   O  4.16  11.34  6.88  #62
| 89>   H  4.98  11.32  7.36  #63
| 90>   H  3.81  10.46  6.53  #64
| 91>   O  8.55  10.39  6.85  #65
| 92>   H  8.17  10.32  5.96  #66
| 93>   H  8.54  9.55  7.24  #67
| 94>   O  14.94  7.8  9.91  #68
| 95>   H  14.18  7.32  10.26  #69
| 96>   H  14.73  8.7  10.06  #70
| 97>   O  6.48  13.99  8.37  #71
| 98>   H  6.44  12.97  8.53  #72
| 99>   H  5.59  14.31  8.04  #73
|100>   O  14.9  12.89  10.89  #74
|101>   H  14.57  13.65  11.29  #75
|102>   H  15.77  12.82  11.29  #76
|103>   O  8.33  14.27  3.98  #77
|104>   H  9.1  14.58  3.46  #78
|105>   H  8.22  13.39  3.61  #79
|106>   O  15.12  15.67  13.29  #80
|107>   H  15.04  15.34  14.18  #81
|108>   H  16.05  15.48  12.99  #82
|109>   O  6.83  13.76  15.37  #83
|110>   H  6.79  14.53  16.02  #84
|111>   H  6.99  14.11  14.47  #85
|112>   O  8.35  17.4  6.86  #86
|113>   H  8.38  16.47  6.68  #87
|114>   H  7.76  17.86  6.23  #88
|115>   O  13.52  15.55  8.85  #89
|116>   H  13.57  15.51  9.85  #90
|117>   H  14.23  14.99  8.53  #91
|118>   O  10.68  16.09  8.73  #92
|119>   H  11.56  15.78  8.75  #93
|120>   H  10.11  15.29  8.57  #94
|121>   Q  0.6645  17.79$  16.74$  12.67$
|122>   Q  0.6645  18.52$  15.41$  12.23$
|123>   Q  -1.3290  17.87$  15.91$  12.54$
|124>   Q  0.6645  16.67$  15.8$  16.31$
|125>   Q  0.6645  15.5$  14.93$  16.88$
|126>   Q  -1.3290  16.16$  15.12$  16.37$
|127>   Q  0.6645  5.83$  16.34$  4.28$
|128>   Q  0.6645  7.09$  15.52$  3.9$
|129>   Q  -1.3290  6.57$  16.17$  3.84$
|130>   Q  0.6645  12.6$  20.18$  10.15$
|131>   Q  0.6645  12.63$  21.16$  11.38$
|132>   Q  -1.3290  12.79$  20.4$  10.95$
|133>   Q  0.6645  3.73$  15.4$  3.83$
|134>   Q  0.6645  2.72$  14.35$  3.34$
|135>   Q  -1.3290  3.47$  14.68$  3.44$
|136>   Q  0.6645  12.56$  8.45$  3.81$
|137>   Q  0.6645  13.74$  8.97$  4.74$
|138>   Q  -1.3290  12.97$  8.66$  4.54$
|139>   Q  0.6645  20.06$  11.86$  14.2$
|140>   Q  0.6645  21.6$  11.94$  13.67$
|141>   Q  -1.3290  20.74$  12.02$  13.63$
|142>   Q  0.6645  16.01$  -0.06$  11.86$
|143>   Q  0.6645  17.14$  0.83$  11.5$
|144>   Q  -1.3290  16.36$  0.68$  11.78$
|145>   Q  0.6645  14.53$  15.16$  19.02$
|146>   Q  0.6645  14.32$  13.91$  18.09$
|147>   Q  -1.3290  14.23$  14.7$  18.35$
|148>   Q  0.6645  19.72$  4.5$  11.5$
|149>   Q  0.6645  19.59$  4.5$  10.04$
|150>   Q  -1.3290  19.81$  4.14$  10.74$
|151>   Q  0.6645  9.69$  5.52$  19.28$
|152>   Q  0.6645  10.43$  5.68$  20.64$
|153>   Q  -1.3290  9.76$  5.63$  20.12$
|154>   Q  0.6645  20.83$  4.88$  13.95$
|155>   Q  0.6645  21.63$  3.63$  14.21$
|156>   Q  -1.3290  21.19$  4.3$  14.42$
|157>   Q  0.6645  1.79$  13.47$  7.74$
|158>   Q  0.6645  3.09$  12.94$  7.23$
|159>   Q  -1.3290  2.57$  13.54$  7.41$
|160>   Q  0.6645  4.56$  12.23$  5.33$
|161>   Q  0.6645  4.54$  13.28$  4.31$
|162>   Q  -1.3290  4.78$  12.54$  4.57$
|163>   Q  0.6645  11.35$  19.52$  5.12$
|164>   Q  0.6645  12.28$  19.91$  4.04$
|165>   Q  -1.3290  11.7$  20.07$  4.61$
|166>   Q  0.6645  12.92$  5.15$  10.6$
|167>   Q  0.6645  14.22$  4.98$  11.39$
|168>   Q  -1.3290  13.57$  5.39$  11.08$
|169>   Q  0.6645  12.21$  1.35$  12.77$
|170>   Q  0.6645  13.16$  1.73$  11.62$
|171>   Q  -1.3290  12.7$  1.23$  12.08$
|172>   Q  0.6645  20.38$  8.39$  9.95$
|173>   Q  0.6645  19.85$  6.95$  9.48$
|174>   Q  -1.3290  20.29$  7.69$  9.44$
|175>   Q  0.6645  15.62$  12.32$  19.37$
|176>   Q  0.6645  15.5$  13.35$  20.58$
|177>   Q  -1.3290  15.72$  12.61$  20.17$
|178>   Q  0.6645  3.19$  8.4$  5.77$
|179>   Q  0.6645  1.85$  9.12$  6.28$
|180>   Q  -1.3290  2.71$  8.89$  6.3$
|181>   Q  0.6645  10.27$  3$  5.71$
|182>   Q  0.6645  8.77$  3.25$  6.04$
|183>   Q  -1.3290  9.52$  2.82$  6.04$
|184>   Q  0.6645  4.2$  14.26$  17.82$
|185>   Q  0.6645  3.37$  13.27$  16.9$
|186>   Q  -1.3290  3.49$  13.94$  17.44$
|187>   Q  0.6645  3.09$  6.64$  8.12$
|188>   Q  0.6645  3.84$  5.76$  9.23$
|189>   Q  -1.3290  3.75$  6.21$  8.51$
|190>   Q  0.6645  8.7$  9.34$  15.79$
|191>   Q  0.6645  9.04$  8.5$  16.94$
|192>   Q  -1.3290  9.09$  8.7$  16.12$
|193>   Q  0.6645  3.59$  15.14$  7.23$
|194>   Q  0.6645  4.22$  16.38$  7.96$
|195>   Q  -1.3290  4.22$  15.71$  7.43$
|196>   Q  0.6645  20.78$  14.49$  11.77$
|197>   Q  0.6645  19.89$  13.32$  12.26$
|198>   Q  -1.3290  20.05$  14.05$  11.82$
|199>   Q  0.6645  10.96$  8.86$  1.95$
|200>   Q  0.6645  11.86$  7.72$  1.46$
|201>   Q  -1.3290  11.64$  8.34$  1.97$
|202>   Q  0.6645  10.13$  1.49$  11.21$
|203>   Q  0.6645  10.84$  1.63$  9.84$
|204>   Q  -1.3290  10.15$  1.59$  10.36$
|205>   Q  0.6645  5.88$  0.88$  11.44$
|206>   Q  0.6645  6.79$  2.19$  11.4$
|207>   Q  -1.3290  6.11$  1.69$  11.59$
|208>   Q  0.6645  17.28$  6.43$  11.46$
|209>   Q  0.6645  16.59$  7.7$  11.12$
|210>   Q  -1.3290  17.2$  7.25$  11.42$
|211>   Q  0.6645  4.11$  13.16$  13.91$
|212>   Q  0.6645  5.21$  13.23$  15.07$
|213>   Q  -1.3290  4.44$  13.05$  14.73$
|214>   Q  0.6645  17.24$  11.08$  5.79$
|215>   Q  0.6645  18.82$  11.4$  5.47$
|216>   Q  -1.3290  18.1$  10.94$  5.72$
|217>   Q  0.6645  2.75$  5.92$  12.24$
|218>   Q  0.6645  3.51$  4.72$  11.62$
|219>   Q  -1.3290  3.44$  5.48$  12.01$
|220>   Q  0.6645  18.92$  3.19$  14.71$
|221>   Q  0.6645  18.62$  2.12$  13.86$
|222>   Q  -1.3290  18.51$  2.87$  14.15$
|223>   Q  0.6645  7.49$  11.09$  2.84$
|224>   Q  0.6645  6.37$  11.93$  3.45$
|225>   Q  -1.3290  7.08$  11.8$  3.01$
|226>   Q  0.6645  16.12$  4.4$  13.41$
|227>   Q  0.6645  16.09$  3.75$  14.68$
|228>   Q  -1.3290  15.73$  4.13$  14.05$
|229>   Q  0.6645  18.95$  10.14$  9.54$
|230>   Q  0.6645  18.47$  10.45$  8.13$
|231>   Q  -1.3290  18.42$  10.53$  8.96$
|232>   Q  0.6645  6.16$  13.88$  18.47$
|233>   Q  0.6645  6.38$  15.48$  18.69$
|234>   Q  -1.3290  6.13$  14.72$  18.27$
|235>   Q  0.6645  4.12$  9.99$  18.93$
|236>   Q  0.6645  4.32$  11.53$  18.92$
|237>   Q  -1.3290  3.97$  10.79$  18.67$
|238>   Q  0.6645  -0.45$  13.85$  8.31$
|239>   Q  0.6645  0.34$  12.54$  8.76$
|240>   Q  -1.3290  0.01$  13.11$  8.2$
|241>   Q  0.6645  4.8$  8.99$  15.32$
|242>   Q  0.6645  5.28$  7.62$  14.59$
|243>   Q  -1.3290  4.76$  8.17$  15.07$
|244>   Q  0.6645  14.1$  8.56$  2.17$
|245>   Q  0.6645  15.55$  8.85$  2.29$
|246>   Q  -1.3290  14.86$  8.64$  1.9$
|247>   Q  0.6645  9.9$  17.71$  15.53$
|248>   Q  0.6645  11.03$  18.25$  14.7$
|249>   Q  -1.3290  10.32$  17.82$  14.82$
|250>   Q  0.6645  10.57$  14.89$  1.46$
|251>   Q  0.6645  10.79$  15.89$  2.56$
|252>   Q  -1.3290  10.61$  15.16$  2.26$
|253>   Q  0.6645  1.73$  8.6$  13.1$
|254>   Q  0.6645  3.15$  8.52$  13.9$
|255>   Q  -1.3290  2.53$  8.82$  13.36$
|256>   Q  0.6645  18.2$  9.97$  17.12$
|257>   Q  0.6645  18.32$  10.14$  18.61$
|258>   Q  -1.3290  18.16$  9.73$  17.92$
|259>   Q  0.6645  6.54$  16.89$  14.81$
|260>   Q  0.6645  7.6$  17.71$  14.06$
|261>   Q  -1.3290  7.21$  17.42$  14.72$
|262>   Q  0.6645  15.55$  7.64$  14.47$
|263>   Q  0.6645  15.54$  6.15$  14.51$
|264>   Q  -1.3290  15.73$  6.9$  14.79$
|265>   Q  0.6645  15.27$  13.38$  2.28$
|266>   Q  0.6645  14.83$  12.19$  1.67$
|267>   Q  -1.3290  15.35$  12.6$  2.14$
|268>   Q  0.6645  8.13$  13.17$  0.41$
|269>   Q  0.6645  6.91$  12.65$  1.16$
|270>   Q  -1.3290  7.32$  12.92$  0.47$
|271>   Q  0.6645  14.61$  2.47$  7.71$
|272>   Q  0.6645  15.92$  3.07$  8.24$
|273>   Q  -1.3290  15.07$  3.02$  8.14$
|274>   Q  0.6645  17.54$  16.93$  6.42$
|275>   Q  0.6645  18.39$  15.73$  6.24$
|276>   Q  -1.3290  17.83$  16.19$  6.63$
|277>   Q  0.6645  16.03$  17.95$  9.67$
|278>   Q  0.6645  15.33$  18.99$  8.96$
|279>   Q  -1.3290  15.82$  18.73$  9.54$
|280>   Q  0.6645  20.16$  10.16$  11.85$
|281>   Q  0.6645  21.1$  10.56$  10.75$
|282>   Q  -1.3290  20.51$  10.08$  11.08$
|283>   Q  0.6645  13.97$  3.35$  14.83$
|284>   Q  0.6645  13.24$  3.69$  16.06$
|285>   Q  -1.3290  13.28$  3.39$  15.31$
|286>   Q  0.6645  10.95$  6.08$  7.37$
|287>   Q  0.6645  9.59$  6.63$  7.72$
|288>   Q  -1.3290  10.16$  6.03$  7.64$
|289>   Q  0.6645  13.09$  8.27$  16.22$
|290>   Q  0.6645  14.23$  8.84$  17.06$
|291>   Q  -1.3290  13.72$  8.82$  16.38$
|292>   Q  0.6645  10.15$  10.25$  22.1$
|293>   Q  0.6645  11.06$  10.84$  20.93$
|294>   Q  -1.3290  10.86$  10.58$  21.76$
|295>   Q  0.6645  21.19$  10.81$  5.87$
|296>   Q  0.6645  21.24$  12.08$  6.81$
|297>   Q  -1.3290  20.9$  11.5$  6.29$
|298>   Q  0.6645  4.82$  16.29$  11.1$
|299>   Q  0.6645  3.84$  16.85$  12.24$
|300>   Q  -1.3290  4.09$  16.35$  11.57$
|301>   Q  0.6645  8.06$  17.38$  16.48$
|302>   Q  0.6645  8.94$  18$  17.61$
|303>   Q  -1.3290  8.71$  17.41$  17.05$
|304>   Q  0.6645  8.35$  3.94$  12.76$
|305>   Q  0.6645  9.61$  4.66$  13.27$
|306>   Q  -1.3290  8.81$  4.37$  13.33$
|307>   Q  0.6645  16.3$  14.25$  8.54$
|308>   Q  0.6645  16.63$  14.45$  7.08$
|309>   Q  -1.3290  16.12$  14.37$  7.75$
|310>   Q  0.6645  1.36$  10.81$  15.56$
|311>   Q  0.6645  1.87$  10.14$  14.31$
|312>   Q  -1.3290  1.4$  10.69$  14.73$
|313>   Q  0.6645  15.04$  6.5$  8.46$
|314>   Q  0.6645  14.79$  4.98$  8.11$
|315>   Q  -1.3290  14.83$  5.82$  7.94$
|316>   Q  0.6645  18.86$  5.66$  13.52$
|317>   Q  0.6645  19.29$  6.6$  12.32$
|318>   Q  -1.3290  19.32$  5.92$  12.83$
|319>   Q  0.6645  4.68$  5.73$  17.66$
|320>   Q  0.6645  4.21$  6.71$  16.58$
|321>   Q  -1.3290  4.16$  6.29$  17.31$
|322>   Q  0.6645  12.18$  4.5$  14.12$
|323>   Q  0.6645  12.04$  5.42$  12.82$
|324>   Q  -1.3290  11.81$  5.07$  13.58$
|325>   Q  0.6645  13.24$  6.32$  6.8$
|326>   Q  0.6645  12.42$  7.02$  5.66$
|327>   Q  -1.3290  12.57$  6.43$  6.28$
|328>   Q  0.6645  13.86$  17.28$  8.32$
|329>   Q  0.6645  13.18$  18.6$  8.06$
|330>   Q  -1.3290  13.67$  17.94$  7.88$
|331>   Q  0.6645  17.79$  4.04$  11.56$
|332>   Q  0.6645  16.31$  4.09$  11.03$
|333>   Q  -1.3290  17.04$  4.38$  11.36$
|334>   Q  0.6645  11$  14.71$  19.05$
|335>   Q  0.6645  12.46$  14.53$  19.49$
|336>   Q  -1.3290  11.63$  14.66$  19.6$
|337>   Q  0.6645  3.97$  16.9$  15.23$
|338>   Q  0.6645  4.37$  15.63$  15.9$
|339>   Q  -1.3290  4.52$  16.36$  15.5$
|340>   Q  0.6645  10.42$  9.89$  19.1$
|341>   Q  0.6645  11.23$  11.08$  18.62$
|342>   Q  -1.3290  10.59$  10.71$  19.06$
|343>   Q  0.6645  11.04$  2.35$  16.82$
|344>   Q  0.6645  12.54$  2.14$  17.34$
|345>   Q  -1.3290  11.68$  2.13$  17.36$
|346>   Q  0.6645  15.25$  11.18$  7.78$
|347>   Q  0.6645  15.71$  12.5$  7.41$
|348>   Q  -1.3290  15.56$  11.72$  7.27$
|349>   Q  0.6645  10.48$  12.24$  14.55$
|350>   Q  0.6645  10.5$  13.42$  15.73$
|351>   Q  -1.3290  10.8$  12.87$  15.09$
|352>   Q  0.6645  14.91$  16.72$  5.25$
|353>   Q  0.6645  13.87$  15.86$  6.08$
|354>   Q  -1.3290  14.37$  16.05$  5.42$
|355>   Q  0.6645  4.16$  18.64$  13.5$
|356>   Q  0.6645  2.63$  18.41$  13.73$
|357>   Q  -1.3290  3.44$  18.17$  13.56$
|358>   Q  0.6645  12.81$  3.21$  5.3$
|359>   Q  0.6645  12.24$  4.58$  5.26$
|360>   Q  -1.3290  12.29$  3.78$  5.05$
|361>   Q  0.6645  17.15$  7.31$  6.36$
|362>   Q  0.6645  15.81$  6.59$  6.18$
|363>   Q  -1.3290  16.57$  6.92$  5.93$
|364>   Q  0.6645  4.77$  7.41$  4.2$
|365>   Q  0.6645  4.24$  8.82$  3.84$
|366>   Q  -1.3290  4.68$  8.24$  4.3$
|367>   Q  0.6645  8.75$  3.67$  15.47$
|368>   Q  0.6645  8.45$  2.66$  16.46$
|369>   Q  -1.3290  8.95$  3.18$  16.08$
|370>   Q  0.6645  6.66$  12.01$  18.76$
|371>   Q  0.6645  6.45$  12.42$  20.32$
|372>   Q  -1.3290  6.22$  12.23$  19.49$
|373>   Q  0.6645  12.59$  10.39$  16.71$
|374>   Q  0.6645  12.08$  11.86$  16.35$
|375>   Q  -1.3290  12.37$  11.23$  16.83$
|376>   Q  0.6645  8.85$  5.6$  4.18$
|377>   Q  0.6645  9.54$  5.95$  5.56$
|378>   Q  -1.3290  9.02$  6.07$  4.88$
|379>   Q  0.6645  9.41$  13.52$  17.63$
|380>   Q  0.6645  9.5$  14.92$  17.38$
|381>   Q  -1.3290  9.83$  14.19$  17.49$
|382>   Q  0.6645  18.47$  7.87$  18.53$
|383>   Q  0.6645  18.73$  7.05$  19.7$
|384>   Q  -1.3290  18.51$  7.15$  18.94$
|385>   Q  0.6645  10.1$  2.34$  13.64$
|386>   Q  0.6645  9.38$  1.16$  13.44$
|387>   Q  -1.3290  9.9$  1.75$  13.17$
|388>   Q  0.6645  18.29$  2.79$  7.59$
|389>   Q  0.6645  17.67$  2.33$  8.82$
|390>   Q  -1.3290  17.67$  2.71$  8.12$
|391>   Q  0.6645  20.27$  16.07$  7.62$
|392>   Q  0.6645  19.68$  14.98$  8.58$
|393>   Q  -1.3290  20.3$  15.48$  8.21$
|394>   Q  0.6645  12.99$  16.19$  17.21$
|395>   Q  0.6645  13.29$  17.27$  16.15$
|396>   Q  -1.3290  13.21$  16.96$  16.94$
|397>   Q  0.6645  4.57$  12.71$  11.75$
|398>   Q  0.6645  4.34$  14.36$  12.04$
|399>   Q  -1.3290  4.2$  13.46$  12.02$
|400>   Q  0.6645  18.86$  0.79$  9.58$
|401>   Q  0.6645  19.15$  1.97$  10.56$
|402>   Q  -1.3290  18.77$  1.28$  10.28$
|403>   Q  0.6645  18.8$  15.05$  15.18$
|404>   Q  0.6645  18.43$  16.41$  14.67$
|405>   Q  -1.3290  18.88$  15.87$  15.12$
|406>   Q  0.6645  12.04$  19.83$  12.93$
|407>   Q  0.6645  12.04$  20.43$  14.32$
|408>   Q  -1.3290  12.09$  19.81$  13.77$
|409>   Q  0.6645  18.36$  18.07$  10.22$
|410>   Q  0.6645  19.87$  17.92$  10.63$
|411>   Q  -1.3290  19.1$  18.31$  10.62$
|412>   Q  0.6645  0.16$  7.23$  12.19$
|413>   Q  0.6645  -0.18$  8.78$  11.91$
|414>   Q  -1.3290  0.07$  8.1$  12.37$
|415>   Q  0.6645  7.75$  17.37$  2.9$
|416>   Q  0.6645  8.35$  17.56$  1.39$
|417>   Q  -1.3290  8.31$  17.66$  2.27$
|418>   Q  0.6645  9.24$  18.66$  12.01$
|419>   Q  0.6645  9.26$  18.77$  13.55$
|420>   Q  -1.3290  8.9$  18.79$  12.79$
|421>   Q  0.6645  5.25$  20.2$  15.21$
|422>   Q  0.6645  5.75$  20.23$  13.72$
|423>   Q  -1.3290  5.37$  20.52$  14.45$
|424>   Q  0.6645  3.41$  17.54$  4.5$
|425>   Q  0.6645  4.14$  16.67$  5.57$
|426>   Q  -1.3290  4.07$  17.16$  4.87$
|427>   Q  0.6645  4.51$  21.32$  10.01$
|428>   Q  0.6645  6.16$  21.33$  10$
|429>   Q  -1.3290  5.33$  21.21$  10.32$
|430>   Q  0.6645  6.78$  17.9$  18.02$
|431>   Q  0.6645  5.65$  17.25$  17.25$
|432>   Q  -1.3290  6.01$  17.65$  17.89$
|433>   Q  0.6645  9.03$  11.38$  17.87$
|434>   Q  0.6645  8.17$  11.68$  16.6$
|435>   Q  -1.3290  8.33$  11.66$  17.43$
|436>   Q  0.6645  7.66$  21.99$  8.38$
|437>   Q  0.6645  8.46$  22.25$  9.57$
|438>   Q  -1.3290  7.81$  21.93$  9.16$
|439>   Q  0.6645  17.28$  4.24$  18.39$
|440>   Q  0.6645  17.55$  2.81$  18.33$
|441>   Q  -1.3290  17.05$  3.48$  18.32$
|442>   Q  0.6645  15.22$  2.4$  11.24$
|443>   Q  0.6645  14.44$  2.95$  10.03$
|444>   Q  -1.3290  14.61$  2.83$  10.85$
|445>   Q  0.6645  17.31$  5.49$  4.8$
|446>   Q  0.6645  18.18$  5.29$  3.69$
|447>   Q  -1.3290  17.63$  5.02$  4.22$
|448>   Q  0.6645  14.31$  18.62$  5.64$
|449>   Q  0.6645  14.62$  18.88$  4.14$
|450>   Q  -1.3290  14.8$  18.76$  4.96$
|451>   Q  0.6645  3.55$  17.78$  10$
|452>   Q  0.6645  3.84$  18.88$  8.93$
|453>   Q  -1.3290  3.94$  18.11$  9.33$
|454>   Q  0.6645  17.83$  8.75$  12.61$
|455>   Q  0.6645  18.6$  8.92$  13.79$
|456>   Q  -1.3290  18.23$  9.21$  13.15$
|457>   Q  0.6645  14.11$  0.96$  13.83$
|458>   Q  0.6645  15.7$  1.05$  13.79$
|459>   Q  -1.3290  14.92$  0.99$  14.16$
|460>   Q  0.6645  8.08$  7.89$  18.43$
|461>   Q  0.6645  9.38$  7.43$  19.26$
|462>   Q  -1.3290  8.84$  8$  18.86$
|463>   Q  0.6645  20.85$  8.54$  14.55$
|464>   Q  0.6645  19.8$  7.94$  15.41$
|465>   Q  -1.3290  20.33$  8.54$  15.18$
|466>   Q  0.6645  1.73$  11.71$  13.03$
|467>   Q  0.6645  2.36$  12.73$  12.1$
|468>   Q  -1.3290  1.73$  12.24$  12.37$
|469>   Q  0.6645  15.43$  11.96$  17.02$
|470>   Q  0.6645  13.89$  11.84$  17.41$
|471>   Q  -1.3290  14.75$  12.07$  17.51$
|472>   Q  0.6645  6.85$  19.15$  12.25$
|473>   Q  0.6645  5.77$  20.06$  11.65$
|474>   Q  -1.3290  6.07$  19.45$  12.16$
|475>   Q  0.6645  16.91$  13.34$  16.03$
|476>   Q  0.6645  17.94$  12.09$  16.06$
|477>   Q  -1.3290  17.17$  12.46$  16.02$
|478>   Q  0.6645  14.13$  4.81$  17.45$
|479>   Q  0.6645  15.03$  3.57$  17.73$
|480>   Q  -1.3290  14.3$  3.98$  17.56$
|481>   Q  0.6645  3.9$  9.06$  11.62$
|482>   Q  0.6645  4.25$  7.57$  11.3$
|483>   Q  -1.3290  4.2$  8.4$  11.19$
|484>   Q  0.6645  14.82$  6.92$  16.58$
|485>   Q  0.6645  15.05$  6.71$  18.07$
|486>   Q  -1.3290  14.8$  6.5$  17.32$
|487>   Q  0.6645  2.67$  8.93$  8.4$
|488>   Q  0.6645  3.02$  8.44$  9.81$
|489>   Q  -1.3290  2.49$  8.68$  9.19$
|490>   Q  0.6645  0.9$  14.31$  12.54$
|491>   Q  0.6645  0.01$  15.35$  13.29$
|492>   Q  -1.3290  0.44$  15$  12.6$
|493>   Q  0.6645  19.45$  8.04$  7.48$
|494>   Q  0.6645  19.03$  9.1$  6.42$
|495>   Q  -1.3290  19.14$  8.33$  6.74$
|496>   Q  0.6645  14.2$  15.18$  3.84$
|497>   Q  0.6645  13.18$  14.37$  3.14$
|498>   Q  -1.3290  13.9$  14.79$  3.17$
|499>   Q  0.6645  10.43$  10.66$  5.51$
|500>   Q  0.6645  11.61$  10.25$  4.68$
|501>   Q  -1.3290  10.92$  10.64$  4.87$
|502>   Q  0.6645  10.23$  11.28$  2.22$
|503>   Q  0.6645  9.62$  10.29$  3.1$
|504>   Q  -1.3290  9.69$  10.67$  2.38$
|505>   Q  0.6645  12.58$  10.63$  1.25$
|506>   Q  0.6645  12.78$  11.61$  2.39$
|507>   Q  -1.3290  13.03$  11.14$  1.74$
|508>   Q  0.6645  5.51$  20.2$  5.91$
|509>   Q  0.6645  4.29$  21$  5.41$
|510>   Q  -1.3290  5.01$  20.87$  5.88$
|511>   Q  0.6645  17.68$  15.85$  10.03$
|512>   Q  0.6645  17.35$  16.26$  8.51$
|513>   Q  -1.3290  17.36$  16.32$  9.4$
|514>   Q  0.6645  10.72$  7.7$  15.57$
|515>   Q  0.6645  11.54$  6.56$  14.86$
|516>   Q  -1.3290  11.4$  7.23$  15.38$
|517>   Q  0.6645  3.71$  4.22$  15.39$
|518>   Q  0.6645  4.44$  4.94$  14.19$
|519>   Q  -1.3290  4.37$  4.42$  14.89$
|520>   Q  0.6645  15.02$  11.25$  3.75$
|521>   Q  0.6645  14.65$  11.12$  5.26$
|522>   Q  -1.3290  14.84$  10.83$  4.49$
|523>   Q  0.6645  10.21$  17.45$  10.23$
|524>   Q  0.6645  9$  18.34$  9.9$
|525>   Q  -1.3290  9.72$  18.16$  10.28$
|526>   Q  0.6645  19.52$  4.82$  7.85$
|527>   Q  0.6645  18.14$  5.11$  8.32$
|528>   Q  -1.3290  18.98$  5.2$  8.32$
|529>   Q  0.6645  14.96$  9.76$  22.15$
|530>   Q  0.6645  15.2$  10.83$  21.09$
|531>   Q  -1.3290  15.09$  10.06$  21.37$
|532>   Q  0.6645  12.9$  1.2$  8.06$
|533>   Q  0.6645  13.75$  0.76$  9.12$
|534>   Q  -1.3290  13.52$  0.78$  8.35$
|535>   Q  0.6645  10.81$  4.12$  10.48$
|536>   Q  0.6645  10.73$  5.13$  9.39$
|537>   Q  -1.3290  10.95$  4.86$  10.17$
|538>   Q  0.6645  4.74$  11.31$  15.6$
|539>   Q  0.6645  4.6$  10.61$  16.89$
|540>   Q  -1.3290  4.88$  10.7$  16.15$
|541>   Q  0.6645  7.01$  8.64$  3.89$
|542>   Q  0.6645  8.42$  8.22$  4.24$
|543>   Q  -1.3290  7.8$  8.76$  4.12$
|544>   Q  0.6645  10.3$  17.87$  2.61$
|545>   Q  0.6645  11.07$  17.58$  3.89$
|546>   Q  -1.3290  10.98$  17.59$  3.06$
|547>   Q  0.6645  17.11$  10.89$  13.16$
|548>   Q  0.6645  16.44$  11.88$  14.13$
|549>   Q  -1.3290  16.56$  11.49$  13.4$
|550>   Q  0.6645  0.98$  11.69$  10.58$
|551>   Q  0.6645  1.28$  10.4$  9.82$
|552>   Q  -1.3290  0.82$  11.08$  10.04$
|553>   Q  0.6645  11.81$  17.49$  6.28$
|554>   Q  0.6645  10.23$  17.41$  6.07$
|555>   Q  -1.3290  11.05$  17.62$  5.87$
|556>   Q  0.6645  12.2$  3.47$  7.55$
|557>   Q  0.6645  11$  2.56$  7.51$
|558>   Q  -1.3290  11.73$  2.86$  7.84$
|559>   Q  0.6645  20.07$  11.65$  16.56$
|560>   Q  0.6645  19.86$  10.3$  15.93$
|561>   Q  -1.3290  19.66$  11.12$  16.07$
|562>   Q  0.6645  5.88$  3.62$  8.77$
|563>   Q  0.6645  6.67$  2.39$  8.24$
|564>   Q  -1.3290  6.55$  3.21$  8.4$
|565>   Q  0.6645  12.31$  18.31$  18.24$
|566>   Q  0.6645  11.95$  19.84$  18.32$
|567>   Q  -1.3290  11.84$  18.98$  18.47$
|568>   Q  0.6645  11.44$  12.52$  4.23$
|569>   Q  0.6645  11.26$  13.64$  3.15$
|570>   Q  -1.3290  11.65$  13$  3.56$
|571>   Q  0.6645  16.06$  18.4$  16.83$
|572>   Q  0.6645  15.45$  17.66$  15.71$
|573>   Q  -1.3290  16.06$  17.8$  16.27$
|574>   Q  0.6645  14.46$  -0.03$  17.44$
|575>   Q  0.6645  14.45$  0.94$  16.23$
|576>   Q  -1.3290  14.17$  0.6$  16.95$
|577>   Q  0.6645  16.86$  7.93$  4.26$
|578>   Q  0.6645  16.2$  9.27$  4.07$
|579>   Q  -1.3290  16.72$  8.65$  3.84$
|580>   Q  0.6645  14.32$  20.22$  12.01$
|581>   Q  0.6645  15.57$  19.71$  11.32$
|582>   Q  -1.3290  15.16$  20.14$  11.93$
|583>   Q  0.6645  16.55$  7.82$  19.61$
|584>   Q  0.6645  15.36$  8.65$  20.05$
|585>   Q  -1.3290  15.74$  7.97$  19.74$
|586>   Q  0.6645  10.61$  6.11$  17.01$
|587>   Q  0.6645  9.85$  4.72$  17.23$
|588>   Q  -1.3290  10.24$  5.48$  17.47$
|589>   Q  0.6645  7.58$  3.84$  10.26$
|590>   Q  0.6645  8.68$  2.97$  10.63$
|591>   Q  -1.3290  8$  3.41$  10.81$
|592>   Q  0.6645  6.31$  17.96$  9.33$
|593>   Q  0.6645  7.54$  17.63$  8.49$
|594>   Q  -1.3290  7.05$  17.64$  9.18$
|595>   Q  0.6645  11.61$  20.68$  8.07$
|596>   Q  0.6645  11.03$  19.42$  8.9$
|597>   Q  -1.3290  11.63$  19.97$  8.57$
|598>   Q  0.6645  6.93$  5.12$  8.27$
|599>   Q  0.6645  5.97$  6.29$  8.46$
|600>   Q  -1.3290  6.73$  5.91$  8.43$
|601>   Q  0.6645  5.68$  18.38$  5.48$
|602>   Q  0.6645  6.86$  19.01$  4.61$
|603>   Q  -1.3290  6.43$  18.76$  5.33$
|604>   Q  0.6645  18.86$  13.64$  10.32$
|605>   Q  0.6645  18.14$  12.64$  9.36$
|606>   Q  -1.3290  18.33$  13.4$  9.69$
|607>   Q  0.6645  18.93$  5.95$  16.14$
|608>   Q  0.6645  17.65$  6.72$  15.52$
|609>   Q  -1.3290  18.48$  6.5$  15.62$
|610>   Q  0.6645  6.89$  4.81$  5.52$
|611>   Q  0.6645  6.73$  3.63$  6.46$
|612>   Q  -1.3290  6.99$  4.01$  5.77$
|613>   Q  0.6645  7.34$  21.66$  13.92$
|614>   Q  0.6645  8.44$  20.82$  13.52$
|615>   Q  -1.3290  8.12$  21.5$  13.79$
|616>   Q  0.6645  6.04$  7.64$  16.85$
|617>   Q  0.6645  6.82$  6.42$  17.43$
|618>   Q  -1.3290  6.65$  7.25$  17.31$
|619> *
|620> 
|621>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.600000   12.380000   10.240000
  H      9.330000   11.670000    9.500000
  H      9.500000   13.360000    9.740000
  C     11.040000   12.220000   10.580000
  H     11.630000   12.410000    9.730000
  H     11.430000   12.770000   11.390000
  C     11.110000   10.670000   10.980000
  H     10.890000   10.110000   10.090000
  H     10.370000   10.410000   11.750000
  C     12.480000   10.270000   11.500000
  H     12.620000   10.730000   12.500000
  H     13.200000   10.580000   10.790000
  O     12.560000    8.830000   11.580000
  H     13.390000    8.650000   12.090000
  O      8.610000   12.280000   11.290000
  H      8.650000   13.080000   11.820000
  O      7.550000    8.760000   12.340000
  H      8.210000    8.450000   11.680000
  H      7.410000    8.020000   12.990000
  O      7.860000   14.540000   13.050000
  H      7.250000   15.030000   12.410000
  H      8.740000   14.960000   13.080000
  O      8.720000   14.540000    7.040000
  H      8.430000   14.260000    6.150000
  H      7.890000   14.400000    7.520000
  O      6.430000   11.310000    8.450000
  H      7.300000   11.000000    8.050000
  H      6.420000   10.750000    9.280000
  O     13.060000   15.400000   11.620000
  H     12.300000   15.440000   12.200000
  H     13.840000   15.630000   12.150000
  O      6.420000   15.420000   10.960000
  H      6.930000   16.190000   10.660000
  H      6.470000   14.960000   10.100000
  O     14.880000    9.080000   13.740000
  H     14.470000    9.160000   14.590000
  H     15.480000    9.800000   13.550000
  O      7.030000    6.820000   14.380000
  H      7.600000    7.140000   15.120000
  H      7.410000    6.040000   13.970000
  O      8.050000   11.460000   14.530000
  H      7.830000   12.340000   14.850000
  H      7.430000   11.270000   13.770000
  O     10.590000   15.160000   13.280000
  H     10.600000   15.970000   13.890000
  H     10.670000   14.350000   13.830000
  O     13.980000   17.740000   14.510000
  H     13.500000   18.580000   14.290000
  H     14.150000   17.290000   13.650000
  O     15.550000   10.630000    9.770000
  H     15.200000   11.400000   10.260000
  H     16.460000   10.660000    9.540000
  O      8.620000    8.250000    8.300000
  H      9.070000    8.130000    9.150000
  H      8.100000    7.450000    8.190000
  O      5.990000   11.330000   11.710000
  H      6.860000   11.680000   11.460000
  H      6.090000   10.380000   11.850000
  O     10.100000    7.470000   10.960000
  H     10.930000    7.990000   11.280000
  H     10.280000    6.530000   11.070000
  O      4.160000   11.340000    6.880000
  H      4.980000   11.320000    7.360000
  H      3.810000   10.460000    6.530000
  O      8.550000   10.390000    6.850000
  H      8.170000   10.320000    5.960000
  H      8.540000    9.550000    7.240000
  O     14.940000    7.800000    9.910000
  H     14.180000    7.320000   10.260000
  H     14.730000    8.700000   10.060000
  O      6.480000   13.990000    8.370000
  H      6.440000   12.970000    8.530000
  H      5.590000   14.310000    8.040000
  O     14.900000   12.890000   10.890000
  H     14.570000   13.650000   11.290000
  H     15.770000   12.820000   11.290000
  O      8.330000   14.270000    3.980000
  H      9.100000   14.580000    3.460000
  H      8.220000   13.390000    3.610000
  O     15.120000   15.670000   13.290000
  H     15.040000   15.340000   14.180000
  H     16.050000   15.480000   12.990000
  O      6.830000   13.760000   15.370000
  H      6.790000   14.530000   16.020000
  H      6.990000   14.110000   14.470000
  O      8.350000   17.400000    6.860000
  H      8.380000   16.470000    6.680000
  H      7.760000   17.860000    6.230000
  O     13.520000   15.550000    8.850000
  H     13.570000   15.510000    9.850000
  H     14.230000   14.990000    8.530000
  O     10.680000   16.090000    8.730000
  H     11.560000   15.780000    8.750000
  H     10.110000   15.290000    8.570000
  Q     17.790000   16.740000   12.670000
  Q     18.520000   15.410000   12.230000
  Q     17.870000   15.910000   12.540000
  Q     16.670000   15.800000   16.310000
  Q     15.500000   14.930000   16.880000
  Q     16.160000   15.120000   16.370000
  Q      5.830000   16.340000    4.280000
  Q      7.090000   15.520000    3.900000
  Q      6.570000   16.170000    3.840000
  Q     12.600000   20.180000   10.150000
  Q     12.630000   21.160000   11.380000
  Q     12.790000   20.400000   10.950000
  Q      3.730000   15.400000    3.830000
  Q      2.720000   14.350000    3.340000
  Q      3.470000   14.680000    3.440000
  Q     12.560000    8.450000    3.810000
  Q     13.740000    8.970000    4.740000
  Q     12.970000    8.660000    4.540000
  Q     20.060000   11.860000   14.200000
  Q     21.600000   11.940000   13.670000
  Q     20.740000   12.020000   13.630000
  Q     16.010000   -0.060000   11.860000
  Q     17.140000    0.830000   11.500000
  Q     16.360000    0.680000   11.780000
  Q     14.530000   15.160000   19.020000
  Q     14.320000   13.910000   18.090000
  Q     14.230000   14.700000   18.350000
  Q     19.720000    4.500000   11.500000
  Q     19.590000    4.500000   10.040000
  Q     19.810000    4.140000   10.740000
  Q      9.690000    5.520000   19.280000
  Q     10.430000    5.680000   20.640000
  Q      9.760000    5.630000   20.120000
  Q     20.830000    4.880000   13.950000
  Q     21.630000    3.630000   14.210000
  Q     21.190000    4.300000   14.420000
  Q      1.790000   13.470000    7.740000
  Q      3.090000   12.940000    7.230000
  Q      2.570000   13.540000    7.410000
  Q      4.560000   12.230000    5.330000
  Q      4.540000   13.280000    4.310000
  Q      4.780000   12.540000    4.570000
  Q     11.350000   19.520000    5.120000
  Q     12.280000   19.910000    4.040000
  Q     11.700000   20.070000    4.610000
  Q     12.920000    5.150000   10.600000
  Q     14.220000    4.980000   11.390000
  Q     13.570000    5.390000   11.080000
  Q     12.210000    1.350000   12.770000
  Q     13.160000    1.730000   11.620000
  Q     12.700000    1.230000   12.080000
  Q     20.380000    8.390000    9.950000
  Q     19.850000    6.950000    9.480000
  Q     20.290000    7.690000    9.440000
  Q     15.620000   12.320000   19.370000
  Q     15.500000   13.350000   20.580000
  Q     15.720000   12.610000   20.170000
  Q      3.190000    8.400000    5.770000
  Q      1.850000    9.120000    6.280000
  Q      2.710000    8.890000    6.300000
  Q     10.270000    3.000000    5.710000
  Q      8.770000    3.250000    6.040000
  Q      9.520000    2.820000    6.040000
  Q      4.200000   14.260000   17.820000
  Q      3.370000   13.270000   16.900000
  Q      3.490000   13.940000   17.440000
  Q      3.090000    6.640000    8.120000
  Q      3.840000    5.760000    9.230000
  Q      3.750000    6.210000    8.510000
  Q      8.700000    9.340000   15.790000
  Q      9.040000    8.500000   16.940000
  Q      9.090000    8.700000   16.120000
  Q      3.590000   15.140000    7.230000
  Q      4.220000   16.380000    7.960000
  Q      4.220000   15.710000    7.430000
  Q     20.780000   14.490000   11.770000
  Q     19.890000   13.320000   12.260000
  Q     20.050000   14.050000   11.820000
  Q     10.960000    8.860000    1.950000
  Q     11.860000    7.720000    1.460000
  Q     11.640000    8.340000    1.970000
  Q     10.130000    1.490000   11.210000
  Q     10.840000    1.630000    9.840000
  Q     10.150000    1.590000   10.360000
  Q      5.880000    0.880000   11.440000
  Q      6.790000    2.190000   11.400000
  Q      6.110000    1.690000   11.590000
  Q     17.280000    6.430000   11.460000
  Q     16.590000    7.700000   11.120000
  Q     17.200000    7.250000   11.420000
  Q      4.110000   13.160000   13.910000
  Q      5.210000   13.230000   15.070000
  Q      4.440000   13.050000   14.730000
  Q     17.240000   11.080000    5.790000
  Q     18.820000   11.400000    5.470000
  Q     18.100000   10.940000    5.720000
  Q      2.750000    5.920000   12.240000
  Q      3.510000    4.720000   11.620000
  Q      3.440000    5.480000   12.010000
  Q     18.920000    3.190000   14.710000
  Q     18.620000    2.120000   13.860000
  Q     18.510000    2.870000   14.150000
  Q      7.490000   11.090000    2.840000
  Q      6.370000   11.930000    3.450000
  Q      7.080000   11.800000    3.010000
  Q     16.120000    4.400000   13.410000
  Q     16.090000    3.750000   14.680000
  Q     15.730000    4.130000   14.050000
  Q     18.950000   10.140000    9.540000
  Q     18.470000   10.450000    8.130000
  Q     18.420000   10.530000    8.960000
  Q      6.160000   13.880000   18.470000
  Q      6.380000   15.480000   18.690000
  Q      6.130000   14.720000   18.270000
  Q      4.120000    9.990000   18.930000
  Q      4.320000   11.530000   18.920000
  Q      3.970000   10.790000   18.670000
  Q     -0.450000   13.850000    8.310000
  Q      0.340000   12.540000    8.760000
  Q      0.010000   13.110000    8.200000
  Q      4.800000    8.990000   15.320000
  Q      5.280000    7.620000   14.590000
  Q      4.760000    8.170000   15.070000
  Q     14.100000    8.560000    2.170000
  Q     15.550000    8.850000    2.290000
  Q     14.860000    8.640000    1.900000
  Q      9.900000   17.710000   15.530000
  Q     11.030000   18.250000   14.700000
  Q     10.320000   17.820000   14.820000
  Q     10.570000   14.890000    1.460000
  Q     10.790000   15.890000    2.560000
  Q     10.610000   15.160000    2.260000
  Q      1.730000    8.600000   13.100000
  Q      3.150000    8.520000   13.900000
  Q      2.530000    8.820000   13.360000
  Q     18.200000    9.970000   17.120000
  Q     18.320000   10.140000   18.610000
  Q     18.160000    9.730000   17.920000
  Q      6.540000   16.890000   14.810000
  Q      7.600000   17.710000   14.060000
  Q      7.210000   17.420000   14.720000
  Q     15.550000    7.640000   14.470000
  Q     15.540000    6.150000   14.510000
  Q     15.730000    6.900000   14.790000
  Q     15.270000   13.380000    2.280000
  Q     14.830000   12.190000    1.670000
  Q     15.350000   12.600000    2.140000
  Q      8.130000   13.170000    0.410000
  Q      6.910000   12.650000    1.160000
  Q      7.320000   12.920000    0.470000
  Q     14.610000    2.470000    7.710000
  Q     15.920000    3.070000    8.240000
  Q     15.070000    3.020000    8.140000
  Q     17.540000   16.930000    6.420000
  Q     18.390000   15.730000    6.240000
  Q     17.830000   16.190000    6.630000
  Q     16.030000   17.950000    9.670000
  Q     15.330000   18.990000    8.960000
  Q     15.820000   18.730000    9.540000
  Q     20.160000   10.160000   11.850000
  Q     21.100000   10.560000   10.750000
  Q     20.510000   10.080000   11.080000
  Q     13.970000    3.350000   14.830000
  Q     13.240000    3.690000   16.060000
  Q     13.280000    3.390000   15.310000
  Q     10.950000    6.080000    7.370000
  Q      9.590000    6.630000    7.720000
  Q     10.160000    6.030000    7.640000
  Q     13.090000    8.270000   16.220000
  Q     14.230000    8.840000   17.060000
  Q     13.720000    8.820000   16.380000
  Q     10.150000   10.250000   22.100000
  Q     11.060000   10.840000   20.930000
  Q     10.860000   10.580000   21.760000
  Q     21.190000   10.810000    5.870000
  Q     21.240000   12.080000    6.810000
  Q     20.900000   11.500000    6.290000
  Q      4.820000   16.290000   11.100000
  Q      3.840000   16.850000   12.240000
  Q      4.090000   16.350000   11.570000
  Q      8.060000   17.380000   16.480000
  Q      8.940000   18.000000   17.610000
  Q      8.710000   17.410000   17.050000
  Q      8.350000    3.940000   12.760000
  Q      9.610000    4.660000   13.270000
  Q      8.810000    4.370000   13.330000
  Q     16.300000   14.250000    8.540000
  Q     16.630000   14.450000    7.080000
  Q     16.120000   14.370000    7.750000
  Q      1.360000   10.810000   15.560000
  Q      1.870000   10.140000   14.310000
  Q      1.400000   10.690000   14.730000
  Q     15.040000    6.500000    8.460000
  Q     14.790000    4.980000    8.110000
  Q     14.830000    5.820000    7.940000
  Q     18.860000    5.660000   13.520000
  Q     19.290000    6.600000   12.320000
  Q     19.320000    5.920000   12.830000
  Q      4.680000    5.730000   17.660000
  Q      4.210000    6.710000   16.580000
  Q      4.160000    6.290000   17.310000
  Q     12.180000    4.500000   14.120000
  Q     12.040000    5.420000   12.820000
  Q     11.810000    5.070000   13.580000
  Q     13.240000    6.320000    6.800000
  Q     12.420000    7.020000    5.660000
  Q     12.570000    6.430000    6.280000
  Q     13.860000   17.280000    8.320000
  Q     13.180000   18.600000    8.060000
  Q     13.670000   17.940000    7.880000
  Q     17.790000    4.040000   11.560000
  Q     16.310000    4.090000   11.030000
  Q     17.040000    4.380000   11.360000
  Q     11.000000   14.710000   19.050000
  Q     12.460000   14.530000   19.490000
  Q     11.630000   14.660000   19.600000
  Q      3.970000   16.900000   15.230000
  Q      4.370000   15.630000   15.900000
  Q      4.520000   16.360000   15.500000
  Q     10.420000    9.890000   19.100000
  Q     11.230000   11.080000   18.620000
  Q     10.590000   10.710000   19.060000
  Q     11.040000    2.350000   16.820000
  Q     12.540000    2.140000   17.340000
  Q     11.680000    2.130000   17.360000
  Q     15.250000   11.180000    7.780000
  Q     15.710000   12.500000    7.410000
  Q     15.560000   11.720000    7.270000
  Q     10.480000   12.240000   14.550000
  Q     10.500000   13.420000   15.730000
  Q     10.800000   12.870000   15.090000
  Q     14.910000   16.720000    5.250000
  Q     13.870000   15.860000    6.080000
  Q     14.370000   16.050000    5.420000
  Q      4.160000   18.640000   13.500000
  Q      2.630000   18.410000   13.730000
  Q      3.440000   18.170000   13.560000
  Q     12.810000    3.210000    5.300000
  Q     12.240000    4.580000    5.260000
  Q     12.290000    3.780000    5.050000
  Q     17.150000    7.310000    6.360000
  Q     15.810000    6.590000    6.180000
  Q     16.570000    6.920000    5.930000
  Q      4.770000    7.410000    4.200000
  Q      4.240000    8.820000    3.840000
  Q      4.680000    8.240000    4.300000
  Q      8.750000    3.670000   15.470000
  Q      8.450000    2.660000   16.460000
  Q      8.950000    3.180000   16.080000
  Q      6.660000   12.010000   18.760000
  Q      6.450000   12.420000   20.320000
  Q      6.220000   12.230000   19.490000
  Q     12.590000   10.390000   16.710000
  Q     12.080000   11.860000   16.350000
  Q     12.370000   11.230000   16.830000
  Q      8.850000    5.600000    4.180000
  Q      9.540000    5.950000    5.560000
  Q      9.020000    6.070000    4.880000
  Q      9.410000   13.520000   17.630000
  Q      9.500000   14.920000   17.380000
  Q      9.830000   14.190000   17.490000
  Q     18.470000    7.870000   18.530000
  Q     18.730000    7.050000   19.700000
  Q     18.510000    7.150000   18.940000
  Q     10.100000    2.340000   13.640000
  Q      9.380000    1.160000   13.440000
  Q      9.900000    1.750000   13.170000
  Q     18.290000    2.790000    7.590000
  Q     17.670000    2.330000    8.820000
  Q     17.670000    2.710000    8.120000
  Q     20.270000   16.070000    7.620000
  Q     19.680000   14.980000    8.580000
  Q     20.300000   15.480000    8.210000
  Q     12.990000   16.190000   17.210000
  Q     13.290000   17.270000   16.150000
  Q     13.210000   16.960000   16.940000
  Q      4.570000   12.710000   11.750000
  Q      4.340000   14.360000   12.040000
  Q      4.200000   13.460000   12.020000
  Q     18.860000    0.790000    9.580000
  Q     19.150000    1.970000   10.560000
  Q     18.770000    1.280000   10.280000
  Q     18.800000   15.050000   15.180000
  Q     18.430000   16.410000   14.670000
  Q     18.880000   15.870000   15.120000
  Q     12.040000   19.830000   12.930000
  Q     12.040000   20.430000   14.320000
  Q     12.090000   19.810000   13.770000
  Q     18.360000   18.070000   10.220000
  Q     19.870000   17.920000   10.630000
  Q     19.100000   18.310000   10.620000
  Q      0.160000    7.230000   12.190000
  Q     -0.180000    8.780000   11.910000
  Q      0.070000    8.100000   12.370000
  Q      7.750000   17.370000    2.900000
  Q      8.350000   17.560000    1.390000
  Q      8.310000   17.660000    2.270000
  Q      9.240000   18.660000   12.010000
  Q      9.260000   18.770000   13.550000
  Q      8.900000   18.790000   12.790000
  Q      5.250000   20.200000   15.210000
  Q      5.750000   20.230000   13.720000
  Q      5.370000   20.520000   14.450000
  Q      3.410000   17.540000    4.500000
  Q      4.140000   16.670000    5.570000
  Q      4.070000   17.160000    4.870000
  Q      4.510000   21.320000   10.010000
  Q      6.160000   21.330000   10.000000
  Q      5.330000   21.210000   10.320000
  Q      6.780000   17.900000   18.020000
  Q      5.650000   17.250000   17.250000
  Q      6.010000   17.650000   17.890000
  Q      9.030000   11.380000   17.870000
  Q      8.170000   11.680000   16.600000
  Q      8.330000   11.660000   17.430000
  Q      7.660000   21.990000    8.380000
  Q      8.460000   22.250000    9.570000
  Q      7.810000   21.930000    9.160000
  Q     17.280000    4.240000   18.390000
  Q     17.550000    2.810000   18.330000
  Q     17.050000    3.480000   18.320000
  Q     15.220000    2.400000   11.240000
  Q     14.440000    2.950000   10.030000
  Q     14.610000    2.830000   10.850000
  Q     17.310000    5.490000    4.800000
  Q     18.180000    5.290000    3.690000
  Q     17.630000    5.020000    4.220000
  Q     14.310000   18.620000    5.640000
  Q     14.620000   18.880000    4.140000
  Q     14.800000   18.760000    4.960000
  Q      3.550000   17.780000   10.000000
  Q      3.840000   18.880000    8.930000
  Q      3.940000   18.110000    9.330000
  Q     17.830000    8.750000   12.610000
  Q     18.600000    8.920000   13.790000
  Q     18.230000    9.210000   13.150000
  Q     14.110000    0.960000   13.830000
  Q     15.700000    1.050000   13.790000
  Q     14.920000    0.990000   14.160000
  Q      8.080000    7.890000   18.430000
  Q      9.380000    7.430000   19.260000
  Q      8.840000    8.000000   18.860000
  Q     20.850000    8.540000   14.550000
  Q     19.800000    7.940000   15.410000
  Q     20.330000    8.540000   15.180000
  Q      1.730000   11.710000   13.030000
  Q      2.360000   12.730000   12.100000
  Q      1.730000   12.240000   12.370000
  Q     15.430000   11.960000   17.020000
  Q     13.890000   11.840000   17.410000
  Q     14.750000   12.070000   17.510000
  Q      6.850000   19.150000   12.250000
  Q      5.770000   20.060000   11.650000
  Q      6.070000   19.450000   12.160000
  Q     16.910000   13.340000   16.030000
  Q     17.940000   12.090000   16.060000
  Q     17.170000   12.460000   16.020000
  Q     14.130000    4.810000   17.450000
  Q     15.030000    3.570000   17.730000
  Q     14.300000    3.980000   17.560000
  Q      3.900000    9.060000   11.620000
  Q      4.250000    7.570000   11.300000
  Q      4.200000    8.400000   11.190000
  Q     14.820000    6.920000   16.580000
  Q     15.050000    6.710000   18.070000
  Q     14.800000    6.500000   17.320000
  Q      2.670000    8.930000    8.400000
  Q      3.020000    8.440000    9.810000
  Q      2.490000    8.680000    9.190000
  Q      0.900000   14.310000   12.540000
  Q      0.010000   15.350000   13.290000
  Q      0.440000   15.000000   12.600000
  Q     19.450000    8.040000    7.480000
  Q     19.030000    9.100000    6.420000
  Q     19.140000    8.330000    6.740000
  Q     14.200000   15.180000    3.840000
  Q     13.180000   14.370000    3.140000
  Q     13.900000   14.790000    3.170000
  Q     10.430000   10.660000    5.510000
  Q     11.610000   10.250000    4.680000
  Q     10.920000   10.640000    4.870000
  Q     10.230000   11.280000    2.220000
  Q      9.620000   10.290000    3.100000
  Q      9.690000   10.670000    2.380000
  Q     12.580000   10.630000    1.250000
  Q     12.780000   11.610000    2.390000
  Q     13.030000   11.140000    1.740000
  Q      5.510000   20.200000    5.910000
  Q      4.290000   21.000000    5.410000
  Q      5.010000   20.870000    5.880000
  Q     17.680000   15.850000   10.030000
  Q     17.350000   16.260000    8.510000
  Q     17.360000   16.320000    9.400000
  Q     10.720000    7.700000   15.570000
  Q     11.540000    6.560000   14.860000
  Q     11.400000    7.230000   15.380000
  Q      3.710000    4.220000   15.390000
  Q      4.440000    4.940000   14.190000
  Q      4.370000    4.420000   14.890000
  Q     15.020000   11.250000    3.750000
  Q     14.650000   11.120000    5.260000
  Q     14.840000   10.830000    4.490000
  Q     10.210000   17.450000   10.230000
  Q      9.000000   18.340000    9.900000
  Q      9.720000   18.160000   10.280000
  Q     19.520000    4.820000    7.850000
  Q     18.140000    5.110000    8.320000
  Q     18.980000    5.200000    8.320000
  Q     14.960000    9.760000   22.150000
  Q     15.200000   10.830000   21.090000
  Q     15.090000   10.060000   21.370000
  Q     12.900000    1.200000    8.060000
  Q     13.750000    0.760000    9.120000
  Q     13.520000    0.780000    8.350000
  Q     10.810000    4.120000   10.480000
  Q     10.730000    5.130000    9.390000
  Q     10.950000    4.860000   10.170000
  Q      4.740000   11.310000   15.600000
  Q      4.600000   10.610000   16.890000
  Q      4.880000   10.700000   16.150000
  Q      7.010000    8.640000    3.890000
  Q      8.420000    8.220000    4.240000
  Q      7.800000    8.760000    4.120000
  Q     10.300000   17.870000    2.610000
  Q     11.070000   17.580000    3.890000
  Q     10.980000   17.590000    3.060000
  Q     17.110000   10.890000   13.160000
  Q     16.440000   11.880000   14.130000
  Q     16.560000   11.490000   13.400000
  Q      0.980000   11.690000   10.580000
  Q      1.280000   10.400000    9.820000
  Q      0.820000   11.080000   10.040000
  Q     11.810000   17.490000    6.280000
  Q     10.230000   17.410000    6.070000
  Q     11.050000   17.620000    5.870000
  Q     12.200000    3.470000    7.550000
  Q     11.000000    2.560000    7.510000
  Q     11.730000    2.860000    7.840000
  Q     20.070000   11.650000   16.560000
  Q     19.860000   10.300000   15.930000
  Q     19.660000   11.120000   16.070000
  Q      5.880000    3.620000    8.770000
  Q      6.670000    2.390000    8.240000
  Q      6.550000    3.210000    8.400000
  Q     12.310000   18.310000   18.240000
  Q     11.950000   19.840000   18.320000
  Q     11.840000   18.980000   18.470000
  Q     11.440000   12.520000    4.230000
  Q     11.260000   13.640000    3.150000
  Q     11.650000   13.000000    3.560000
  Q     16.060000   18.400000   16.830000
  Q     15.450000   17.660000   15.710000
  Q     16.060000   17.800000   16.270000
  Q     14.460000   -0.030000   17.440000
  Q     14.450000    0.940000   16.230000
  Q     14.170000    0.600000   16.950000
  Q     16.860000    7.930000    4.260000
  Q     16.200000    9.270000    4.070000
  Q     16.720000    8.650000    3.840000
  Q     14.320000   20.220000   12.010000
  Q     15.570000   19.710000   11.320000
  Q     15.160000   20.140000   11.930000
  Q     16.550000    7.820000   19.610000
  Q     15.360000    8.650000   20.050000
  Q     15.740000    7.970000   19.740000
  Q     10.610000    6.110000   17.010000
  Q      9.850000    4.720000   17.230000
  Q     10.240000    5.480000   17.470000
  Q      7.580000    3.840000   10.260000
  Q      8.680000    2.970000   10.630000
  Q      8.000000    3.410000   10.810000
  Q      6.310000   17.960000    9.330000
  Q      7.540000   17.630000    8.490000
  Q      7.050000   17.640000    9.180000
  Q     11.610000   20.680000    8.070000
  Q     11.030000   19.420000    8.900000
  Q     11.630000   19.970000    8.570000
  Q      6.930000    5.120000    8.270000
  Q      5.970000    6.290000    8.460000
  Q      6.730000    5.910000    8.430000
  Q      5.680000   18.380000    5.480000
  Q      6.860000   19.010000    4.610000
  Q      6.430000   18.760000    5.330000
  Q     18.860000   13.640000   10.320000
  Q     18.140000   12.640000    9.360000
  Q     18.330000   13.400000    9.690000
  Q     18.930000    5.950000   16.140000
  Q     17.650000    6.720000   15.520000
  Q     18.480000    6.500000   15.620000
  Q      6.890000    4.810000    5.520000
  Q      6.730000    3.630000    6.460000
  Q      6.990000    4.010000    5.770000
  Q      7.340000   21.660000   13.920000
  Q      8.440000   20.820000   13.520000
  Q      8.120000   21.500000   13.790000
  Q      6.040000    7.640000   16.850000
  Q      6.820000    6.420000   17.430000
  Q      6.650000    7.250000   17.310000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.141371   23.394810   19.350796
   1 H     1.0000    0     1.008   17.631145   22.053104   17.952398
   2 H     1.0000    0     1.008   17.952398   25.246741   18.405933
   3 C     6.0000    0    12.011   20.862577   23.092453   19.993302
   4 H     1.0000    0     1.008   21.977515   23.451501   18.387035
   5 H     1.0000    0     1.008   21.599570   24.131803   21.523981
   6 C     6.0000    0    12.011   20.994857   20.163378   20.749193
   7 H     1.0000    0     1.008   20.579118   19.105131   19.067337
   8 H     1.0000    0     1.008   19.596460   19.672049   22.204282
   9 C     6.0000    0    12.011   23.583782   19.407487   21.731851
  10 H     1.0000    0     1.008   23.848344   20.276761   23.621577
  11 H     1.0000    0     1.008   24.944385   19.993302   20.390145
  12 O     8.0000    0    15.999   23.734960   16.686282   21.883029
  13 H     1.0000    0     1.008   25.303433   16.346131   22.846789
  14 O     8.0000    0    15.999   16.270542   23.205837   21.335008
  15 H     1.0000    0     1.008   16.346131   24.717618   22.336563
  16 O     8.0000    0    15.999   14.267432   16.554001   23.319220
  17 H     1.0000    0     1.008   15.514652   15.968186   22.072001
  18 H     1.0000    0     1.008   14.002871   15.155604   24.547542
  19 O     8.0000    0    15.999   14.853247   27.476618   24.660926
  20 H     1.0000    0     1.008   13.700514   28.402584   23.451501
  21 H     1.0000    0     1.008   16.516206   28.270303   24.717618
  22 O     8.0000    0    15.999   16.478412   27.476618   13.303672
  23 H     1.0000    0     1.008   15.930391   26.947495   11.621816
  24 H     1.0000    0     1.008   14.909939   27.212056   14.210741
  25 O     8.0000    0    15.999   12.150939   21.372803   15.968186
  26 H     1.0000    0     1.008   13.795001   20.786987   15.212295
  27 H     1.0000    0     1.008   12.132042   20.314556   17.536659
  28 O     8.0000    0    15.999   24.679823   29.101782   21.958618
  29 H     1.0000    0     1.008   23.243631   29.177372   23.054659
  30 H     1.0000    0     1.008   26.153810   29.536419   22.960173
  31 O     8.0000    0    15.999   12.132042   29.139577   20.711398
  32 H     1.0000    0     1.008   13.095802   30.594666   20.144481
  33 H     1.0000    0     1.008   12.226528   28.270303   19.086234
  34 O     8.0000    0    15.999   28.119125   17.158713   25.964837
  35 H     1.0000    0     1.008   27.344337   17.309891   27.571104
  36 H     1.0000    0     1.008   29.252961   18.519316   25.605789
  37 O     8.0000    0    15.999   13.284775   12.887932   27.174262
  38 H     1.0000    0     1.008   14.361919   13.492645   28.572659
  39 H     1.0000    0     1.008   14.002871   11.413946   26.399474
  40 O     8.0000    0    15.999   15.212295   21.656261   27.457721
  41 H     1.0000    0     1.008   14.796556   23.319220   28.062433
  42 H     1.0000    0     1.008   14.040665   21.297214   26.021529
  43 O     8.0000    0    15.999   20.012200   28.648248   25.095563
  44 H     1.0000    0     1.008   20.031097   30.178926   26.248296
  45 H     1.0000    0     1.008   20.163378   27.117570   26.134912
  46 O     8.0000    0    15.999   26.418371   33.523742   27.419926
  47 H     1.0000    0     1.008   25.511303   35.111112   27.004186
  48 H     1.0000    0     1.008   26.739625   32.673365   25.794762
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 518 Q     0.6645    0     0.000   20.919268   33.221385    7.351035
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 533 Q     0.6645    0     0.000   37.529961   19.464179   30.103337
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 539 Q     0.6645    0     0.000   22.582227   37.492166   34.619783
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 544 Q     0.6645    0     0.000   30.349002   34.770961   31.804091
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 547 Q     0.6645    0     0.000   27.325440   -0.056692   32.956824
 548 Q     0.6645    0     0.000   27.306543    1.776343   30.670255
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 550 Q     0.6645    0     0.000   31.860783   14.985528    8.050233
 551 Q     0.6645    0     0.000   30.613563   17.517761    7.691185
 552 Q    -1.3290    0     0.000   31.596221   16.346131    7.256548
 553 Q     0.6645    0     0.000   27.060878   38.210262   22.695611
 554 Q     0.6645    0     0.000   29.423036   37.246502   21.391700
 555 Q    -1.3290    0     0.000   28.648248   38.059084   22.544433
 556 Q     0.6645    0     0.000   31.274968   14.777658   37.057529
 557 Q     0.6645    0     0.000   29.026193   16.346131   37.889009
 558 Q    -1.3290    0     0.000   29.744289   15.061117   37.303194
 559 Q     0.6645    0     0.000   20.049994   11.546227   32.144242
 560 Q     0.6645    0     0.000   18.613802    8.919507   32.559981
 561 Q    -1.3290    0     0.000   19.350796   10.355699   33.013516
 562 Q     0.6645    0     0.000   14.324124    7.256548   19.388590
 563 Q     0.6645    0     0.000   16.402823    5.612487   20.087789
 564 Q    -1.3290    0     0.000   15.117809    6.443966   20.427940
 565 Q     0.6645    0     0.000   11.924172   33.939481   17.631145
 566 Q     0.6645    0     0.000   14.248535   33.315872   16.043775
 567 Q    -1.3290    0     0.000   13.322569   33.334769   17.347686
 568 Q     0.6645    0     0.000   21.939720   39.079536   15.250090
 569 Q     0.6645    0     0.000   20.843679   36.698482   16.818563
 570 Q    -1.3290    0     0.000   21.977515   37.737831   16.194953
 571 Q     0.6645    0     0.000   13.095802    9.675398   15.628035
 572 Q     0.6645    0     0.000   11.281665   11.886377   15.987083
 573 Q    -1.3290    0     0.000   12.717857   11.168281   15.930391
 574 Q     0.6645    0     0.000   10.733644   34.733166   10.355699
 575 Q     0.6645    0     0.000   12.963521   35.923694    8.711637
 576 Q    -1.3290    0     0.000   12.150939   35.451262   10.072240
 577 Q     0.6645    0     0.000   35.640235   25.775864   19.501974
 578 Q     0.6645    0     0.000   34.279632   23.886138   17.687837
 579 Q    -1.3290    0     0.000   34.638680   25.322330   18.311446
 580 Q     0.6645    0     0.000   35.772516   11.243870   30.500180
 581 Q     0.6645    0     0.000   33.353666   12.698960   29.328550
 582 Q    -1.3290    0     0.000   34.922139   12.283220   29.517522
 583 Q     0.6645    0     0.000   13.020213    9.089583   10.431288
 584 Q     0.6645    0     0.000   12.717857    6.859706   12.207631
 585 Q    -1.3290    0     0.000   13.209186    7.577802   10.903720
 586 Q     0.6645    0     0.000   13.870590   40.931468   26.304988
 587 Q     0.6645    0     0.000   15.949289   39.344098   25.549097
 588 Q    -1.3290    0     0.000   15.344576   40.629112   26.059323
 589 Q     0.6645    0     0.000   11.413946   14.437508   31.841885
 590 Q     0.6645    0     0.000   12.887932   12.132042   32.937927
 591 Q    -1.3290    0     0.000   12.566679   13.700514   32.711159

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.060471593207     0.00000000     0.00000000
 H      1   2   0     1.104717158371   104.77672629     0.00000000
 C      1   2   3     1.488220413783   109.49926246   245.94693685
 H      4   1   2     1.051998098858   109.79495148    62.23756392
 H      4   1   2     1.053897528226   118.52531872   187.81129189
 C      4   1   2     1.602310831268   101.73030773   305.06129413
 H      7   4   1     1.074290463515   106.76787274    65.41525136
 H      7   4   1     1.099136024339   111.98101050   306.65672778
 C      7   4   1     1.518979920868   112.30890588   185.23956427
 H     10   7   4     1.109594520534   108.24919460    70.76821535
 H     10   7   4     1.057638879769   107.87832717   307.65741763
 O     10   7   4     1.444437606821   109.35611428   191.67081706
 H     13  10   7     0.990656348084   104.83612149   191.12882395
 O      1   2   3     1.446582178792   106.61703608   115.63345354
 H     15   1   2     0.960468635615   108.32779526   198.34687302
 O      9   7   4     3.320090360216   144.47849672   109.89736557
 H     17   9   7     0.983514107677    57.81929456    32.68622795
 H     17   9   7     0.994836670012   127.25099487   120.64927862
 O     16  15   1     2.066059050463   154.31440847   151.49744200
 H     20  16  15     1.010841233825   101.32447435   290.33796529
 H     20  16  15     0.975551126287    88.71783872   179.37365737
 O      3   1   2     3.048081363743   140.13050211     0.21785779
 H     23   3   1     0.977036335046   140.52527595   359.45915443
 H     23   3   1     0.968968523741    74.00592356    84.09807849
 O      2   1   3     3.105173103065   123.46037026   289.95961336
 H     26   2   1     1.006479011207    50.41750507   162.96861713
 H     26   2   1     1.001299156097    78.10436043   276.17344939
 O      6   4   1     3.102692379209   133.92752445   260.64735490
 H     29   6   4     0.956869897112    70.31215501   129.07971231
 H     29   6   4     0.970669871790   131.56591995   225.09704558
 O     21  20  16     1.715663137099   159.59113856     2.61592503
 H     32  21  20     0.971081870905   100.79346991   255.19638381
 H     32  21  20     0.976575649911   127.76493759   359.30110035
 O     14  13  10     2.264398374845   153.11601195    38.75055621
 H     35  14  13     0.947100839404   112.65311273    51.54150022
 H     35  14  13     0.956294933585   114.27077906   281.19602701
 O     19  17   9     1.875233318817   171.42564403   101.33392250
 H     38  19  17     0.987370244640   103.36524179   294.95828060
 H     38  19  17     0.959635347411    97.07671243   181.55415141
 O     16  15   1     3.213798375754    92.15925204   216.47020724
 H     41  16  15     0.961873172513    82.07151349   198.00295512
 H     41  16  15     0.999049548321    64.54864347   310.65340499
 O     22  20  16     1.871496727221   160.21813374   310.06472419
 H     44  22  20     1.014051280755    99.17181772   228.52090953
 H     44  22  20     0.982344135219    92.99322042   338.03759707
 O     31  29   6     3.168801035092   126.86487264   245.86063139
 H     47  31  29     0.992169340385   112.16208363   316.28334999
 H     47  31  29     0.985393322486    18.83566052   241.89235042
 O     12  10   7     2.562303651014   153.80656270   192.38934068
 H     50  12  10     0.977496803064    59.16496983   253.04067784
 H     50  12  10     0.939095309327   170.69720939   316.85297587
 O     27  26   2     3.060620852049   128.10357944    96.33895795
 H     53  27  26     0.969226495717   112.52706640   281.54655819
 H     53  27  26     0.960468635615   120.36718909    45.26114223
 O     43  41  16     2.514120124417   166.96404152   330.55007730
 H     56  43  41     0.970515327030    72.91611777    48.54433147
 H     56  43  41     0.965453261427    78.36793665   161.06489964
 O     54  53  27     2.184628114806   169.39018256   167.27808718
 H     59  54  53     1.030388276331   118.98795756   131.88738628
 H     59  54  53     0.963379468330   118.52042645   357.47643985
 O     26   2   1     2.760199268169   163.56497558   107.29911067
 H     62  26   2     0.950368349641     4.36420603    34.23760469
 H     62  26   2     1.009653405877   118.21573513   110.80234584
 O     27  26   2     1.837008437651   161.81853891   197.56570500
 H     65  27  26     0.970257697728   110.89519404     4.46687727
 H     65  27  26     0.926174929481    91.07432230   254.21797970
 O     14  13  10     2.806670625492    96.76854312   254.32770785
 H     68  14  13     0.964624279189    55.51228414   292.72246036
 H     68  14  13     0.936269192060    57.35551097    74.99219230
 O     25  23   3     1.696673215443   174.23226249   301.52670098
 H     71  25  23     1.033247308247   110.38341185   356.58862740
 H     71  25  23     1.001698557451   119.74428066   228.25670085
 O     51  50  12     1.645296325894   166.07391752   198.89451192
 H     74  51  50     0.920054346221   168.50516212   163.20150001
 H     74  51  50     0.960104161016    85.88695813   295.52163766
 O     24  23   3     2.172325942394   157.26274317   220.62388757
 H     77  24  23     0.979489663039   119.70860319    27.59518963
 H     77  24  23     0.960937042683   112.68611554   144.81528932
 O     31  29   6     1.714526173612   165.57872729   346.65336100
 H     80  31  29     0.952575456329   123.39774323   326.07536532
 H     80  31  29     0.995489829180   119.51291135   107.12978054
 O     42  41  16     1.812953391569   159.74550547   103.39427391
 H     83  42  41     1.008464178838   143.59016980   144.37215198
 H     83  42  41     0.978825827203    85.76652393   261.15062325
 O     23   3   1     2.889446313742   118.10790892   169.65875238
 H     86  23   3     0.947734139936    15.52593851   187.29531206
 H     86  23   3     0.978059302906   125.65466158   208.07293300
 O     29   6   4     2.811938832905    93.33274602   350.46572254
 H     89  29   6     1.002047903047    12.30179299   234.61947972
 H     89  29   6     0.959218431850   114.74448801   279.84826034
 O     89  29   6     2.893371735536    83.69855916    69.08948662
 H     92  89  29     0.933220231242     8.71188432   267.35995843
 H     92  89  29     0.995238664844   114.75940699   265.69425371
 Q     82  80  31     2.172003683238   133.00644897   106.20878271
 Q     95  82  80     1.579683512606    85.57368778   180.97280633
 Q     95  82  80     0.843919427434    61.84197553   178.73150245
 Q     81  80  31     2.721286460482   128.49430801   195.73666453
 Q     98  81  80     1.565471175078    75.13075878   176.70088254
 Q     98  81  80     0.852115015711    64.00595218   198.96480499
 Q     88  86  23     3.136526741477   122.93779652     5.23971788
 Q    101  88  86     1.550612782096    84.75735416   309.47820987
 Q    102 101  88     0.834565755348    25.76865151   274.19000383
 Q     48  47  31     4.528752587634   126.72381545   336.34249722
 Q    104  48  47     1.572958995015    60.09812961   202.28084092
 Q    104  48  47     0.851175657547    35.68446748   213.89009394
 Q    101  88  86     2.344376249666   149.86381258    90.70454443
 Q    107 101  88     1.537107673522   157.46868721   225.54882364
 Q    108 107 101     0.825469563340    24.67270183   351.18075641
 Q     66  65  27     5.233688947578    94.24858671   181.52985256
 Q    110  66  65     1.589874208861   105.39023130   334.87301989
 Q    111 110  66     0.853814968245    22.31486733    38.87883053
 Q     96  95  82     4.342234447839   136.54004496   287.04083945
 Q    113  96  95     1.630613381522    98.47492027   236.17748230
 Q    114 113  96     0.864638652849    23.10501066   323.95588808
 Q     69  68  14     7.770025739983   111.20957396   232.98318850
 Q    116  69  68     1.482767682410    63.85736285     8.45694288
 Q    116  69  68     0.822496200599    39.25427064    24.18898401
 Q     99  98  81     2.360804947470   125.66115413   216.71673100
 Q    119  99  98     1.572100505693    56.02608820   194.57330653
 Q    120 119  99     0.836540495135    23.02001977   287.28794379
 Q    117 116  69     4.486123047800   158.32851379    45.56179493
 Q    122 117 116     1.465776244861    87.07628306   233.05986393
 Q    123 122 117     0.817312669668    28.72179382   301.43003188
 Q     39  38  19     4.929310296583   140.42161656   202.71933399
 Q    125  39  38     1.556534612529   154.84539058   191.95893254
 Q    126 125  39     0.849588135510    23.68753917    89.10693866
 Q    122 117 116     2.716431482663   110.45325873    64.61233880
 Q    128 122 117     1.506685103132   104.86531036    59.25245448
 Q    129 128 122     0.828613299435    24.62691806   207.29417640
 Q     62  26   2     3.300515111312   116.70188847   252.33319249
 Q    131  62  26     1.493653239544    19.44971963    70.00500115
 Q    132 131  62     0.814125297482    26.75848303   179.89353929
 Q     62  26   2     1.831556714929   107.88059321   356.05691086
 Q    134  62  26     1.464001366120   159.25162940   247.65072836
 Q    135 134  62     0.820243866176    29.32086177   185.76151181
 Q     86  23   3     4.064726313050   116.64122806   103.27010043
 Q    137  86  23     1.477633242723   156.21400704    59.28535664
 Q    137  86  23     0.827707677867   157.28271064   131.41336497
 Q     69  68  14     2.532212471338   150.13242998   205.18078950
 Q    140  69  68     1.530686120666    75.04113873    65.07420852
 Q    141 140  69     0.828673639016    23.90842634    35.21208097
 Q    116  69  68     4.154058256693    60.48005952   176.31353752
 Q    143 116  69     1.539285548558    49.87666159    32.61123895
 Q    144 143 116     0.820487659871    23.75069578    58.47558765
 Q    123 122 117     3.970428188496    90.28255387   156.54789206
 Q    146 123 122     1.604805284139    20.24828286   199.79549906
 Q    147 146 123     0.861858457057    22.26410431   234.79586079
 Q    120 119  99     2.420020661069    97.91809444   109.31668624
 Q    149 120 119     1.593549497192    86.35901304    17.19198382
 Q    149 120 119     0.856796358536   109.52237414    18.91808875
 Q     64  62  26     2.281578401020   175.28264591   339.89972363
 Q    152  64  62     1.604400199451    73.49439388   154.79165674
 Q    152  64  62     0.866833317311    55.69693544   136.13355081
 Q     55  53  27     5.537309816147   120.56380806   143.53064382
 Q    155  55  53     1.556084830592    52.99711474   193.07385255
 Q    155  55  53     0.838927887247    69.26219801   172.15010528
 Q     84  83  42     3.165596310334   109.50110734   240.09860971
 Q    158  84  83     1.586001261034    98.71817110   340.87831581
 Q    158  84  83     0.866544863236   116.90497064   324.36199529
 Q    154 152  64     2.918783993378    82.72707792   242.24676421
 Q    161 154 152     1.602810032412   156.34561603    85.66576391
 Q    162 161 154     0.853814968245    22.67789279   310.59765053
 Q     39  38  19     2.549294019920   136.53183095    23.75073598
 Q    164  39  38     1.464137971641    79.13598654   175.53796688
 Q    164  39  38     0.818901703503    68.71269500   203.65725777
 Q    133 132 131     1.905990556115   104.83135546   170.07073796
 Q    167 133 132     1.570795976567   146.45185729   246.26528708
 Q    168 167 133     0.854283325367    24.84586544   132.37367803
 Q     96  95  82     2.483062625066   141.64232981   193.34421117
 Q    170  96  95     1.549548321286    72.44695678   151.24359094
 Q    170  96  95     0.853814968245    53.26664834   171.18023170
 Q    110  66  65     2.487508793954    73.06737414   186.71013326
 Q    173 110  66     1.532873119342    74.85817482   208.24937317
 Q    174 173 110     0.832406150866    25.18258262   347.99200728
 Q    143 116  69     2.603766502588   128.15264526    85.12096201
 Q    176 143 116     1.549386975549    99.70393472   332.31002436
 Q    176 143 116     0.856095789033   125.62545470   331.00176277
 Q    176 143 116     4.299709292499   138.58434876   141.03715028
 Q    179 176 143     1.595556329310    47.03425900   103.70422383
 Q    179 176 143     0.855277732669    66.99648742    92.26686577
 Q    122 117 116     3.111285907788    93.23603753   318.15583379
 Q    182 122 117     1.484789547377   153.89344628   209.65764140
 Q    183 182 122     0.815230028888    25.29360004   310.48586596
 Q    159 158  84     3.082174557029   117.34575747   338.09958631
 Q    185 159 158     1.600156242371    57.33235515    41.54614745
 Q    186 185 159     0.860755482120    24.43260571    25.00746882
 Q     52  50  51     3.853219433149   115.97597904   249.67115094
 Q    188  52  50     1.643532780324   113.91070682   169.45268866
 Q    188  52  50     0.874128137060   105.04832511   190.30912793
 Q    162 161 154     3.205276899115   117.63322600   102.67001193
 Q    191 162 161     1.549838701285    54.47358959   153.81685414
 Q    191 162 161     0.850058821494    56.22338280   184.12878493
 Q    130 129 128     2.543442548987    98.62336434    96.15295553
 Q    194 130 129     1.399071120422   117.12103770   325.68922458
 Q    194 130 129     0.764264352171   125.30809930   293.83543061
 Q     79  77  24     2.532942952378   168.99022142    68.06238289
 Q    197  79  77     1.527121475194    65.82481202     9.99591349
 Q    197  79  77     0.837317144217    46.32526641    29.01207284
 Q    141 140  69     2.833160779059   163.79591332   133.42941556
 Q    200 141 140     1.426989838787   135.53652245     8.57856279
 Q    200 141 140     0.796617850666   108.29293687   358.94446331
 Q    146 123 122     2.296845663078   128.80331447   252.83949061
 Q    203 146 123     1.521380951636   121.13902755   284.42691463
 Q    204 203 146     0.835344240418    28.05925332   165.17396588
 Q    158  84  83     2.099642826768    55.08987885   106.17719985
 Q    206 158  84     1.629969324865    89.43412366    81.36900636
 Q    206 158  84     0.864002314812    73.73805007    63.89541030
 Q    159 158  84     3.929605578172    96.97746026   101.18787910
 Q    209 159 158     1.552964906236    36.24777859     4.96920829
 Q    209 159 158     0.854458893101    13.54475656    31.62502802
 Q    131  62  26     2.342413285481   148.73472646   235.03493147
 Q    212 131  62     1.594584585401    57.42737669    36.36049073
 Q    213 212 131     0.864522989862    23.99720907   301.18729774
 Q     38  19  17     3.250446123227    85.76618217    21.76113765
 Q    215  38  19     1.624869225507    26.43039207   100.45599303
 Q    215  38  19     0.858195781859    46.35763705   119.37481000
 Q    110  66  65     2.252398721364   148.77714294   229.86288711
 Q    218 110  66     1.483576759052   128.23541016   117.41789617
 Q    218 110  66     0.810493676718   152.68497918   122.64568646
 Q     45  44  22     2.491425294886   162.00142540    21.22456421
 Q    221  45  44     1.502464641847    71.09859374   202.39561558
 Q    221  45  44     0.832225930863    52.33344128   223.12582675
 Q     78  77  24     2.501399608219   157.77087063   162.54696122
 Q    224  78  77     1.502797391534    65.37048951   159.86061184
 Q    225 224  78     0.809506022214    25.32618390    33.88360650
 Q    191 162 161     2.993726774440   115.48766058   324.56322252
 Q    227 191 162     1.631808812331    78.48982861   253.72537154
 Q    227 191 162     0.869482604771    89.93836780   271.20512786
 Q    113  96  95     3.944375742751   124.08064839    41.38756299
 Q    230 113  96     1.504460036026   129.89796154   267.67270011
 Q    231 230 113     0.818413098624    24.87964525   206.04416672
 Q     84  83  42     2.663869366166   112.79240257   123.70018946
 Q    233  84  83     1.535740863557   129.05664733   284.44303411
 Q    234 233  84     0.819634064690    24.41310701   280.92182349
 Q     35  14  13     1.747970251463   113.58385820   142.54432481
 Q    236  35  14     1.490570360634   146.31848529   357.11798274
 Q    237 236  35     0.822800097229    25.36597958   192.86612220
 Q    219 218 110     4.538656188785    97.73702180   275.54086210
 Q    239 219 218     1.407764184798    34.56702264   314.62141589
 Q    239 219 218     0.796492310070    10.50618746   262.08091014
 Q    199 197  79     3.120801179185    92.19756007    72.62390377
 Q    242 199 197     1.523581307315    33.96773092   114.82780149
 Q    243 242 199     0.846817571854    26.15355632   195.54556813
 Q    144 143 116     4.235351225105   160.75778373   127.19008557
 Q    245 144 143     1.535252422242    92.39039180   171.67510516
 Q    245 144 143     0.836062198643    80.12470052   149.46216663
 Q     91  89  29     4.378561407586   117.49319165   237.84363672
 Q    248  91  89     1.481519490253    97.66561367   175.55691238
 Q    248  91  89     0.822070556583    75.21108879   162.78504831
 Q     90  89  91     3.469524463093    87.45131056    82.86253693
 Q    251  90  89     1.440728982148   100.87874581    56.85063597
 Q    252 251  90     0.802558409089    27.54538854   137.51509935
 Q    146 123 122     2.606012279326   129.20644941   338.68092828
 Q    254 146 123     1.501199520384    66.03867007   158.53227292
 Q    255 254 146     0.829095893127    26.93715601    11.94527397
 Q    202 200 141     2.077113381595   147.54315207    16.53419575
 Q    257 202 200     1.470170058191   130.39580778   224.79736052
 Q    258 257 202     0.808764489824    27.60155643   156.44620053
 Q     55  53  27     3.266772107142    84.59041187   155.27731638
 Q    260  55  53     1.508177708362     3.71858447   188.81326914
 Q    261 260  55     0.831444526111    25.35221787   213.75504157
 Q     36  35  14     2.313741558602   149.08892344    53.40622123
 Q    263  36  35     1.526466507985    78.38139913   138.16505868
 Q    264 263  36     0.850235261560    26.25113342    29.45405507
 Q    126 125  39     4.805715347375   109.60271793    16.20414683
 Q    266 126 125     1.595336955004    95.48855803   292.81960262
 Q    266 126 125     0.853580693315   101.42987496   268.71711426
 Q    189 188  52     2.474873734153   147.42862561    47.73560724
 Q    269 189 188     1.580822570689    86.26583611   256.44221716
 Q    270 269 189     0.849941174435    22.38049557     2.78193556
 Q     32  21  20     1.826608879865   117.85615650   152.31954027
 Q    272  32  21     1.604244370412   139.09707832   359.26488909
 Q    272  32  21     0.870287308881   143.99548057   322.61318367
 Q    235 234 233     1.954916878028   121.68857409   158.77923144
 Q    275 235 234     1.560672931783   152.73447095    41.32057692
 Q    276 275 235     0.845340168216    24.44878790   234.99615135
 Q     40  38  19     2.599557654679   177.04037676   298.41614663
 Q    278  40  38     1.538213249195    76.33448700   139.57136010
 Q    278  40  38     0.849352694703    58.29727202   159.13921647
 Q     91  89  29     2.198317538483   153.12380673   306.07583205
 Q    281  91  89     1.510132444523    99.02056046   233.25474957
 Q    281  91  89     0.819084855189    74.89230937   225.47350808
 Q    229 227 191     3.188886953155    91.52521218   208.09362793
 Q    284 229 227     1.507149627608    13.15537090   275.85922879
 Q    285 284 229     0.836540495135    25.99917789   151.39361467
 Q     68  14  13     1.950000000000   143.87984055   302.42972891
 Q    287  68  14     1.579683512606   142.95048073   319.13693379
 Q    288 287  68     0.857962703152    25.10259392   149.28599247
 Q    128 122 117     2.161989824213    59.91715040   273.80000701
 Q    290 128 122     1.583824485226    96.74371497   300.06662107
 Q    291 290 128     0.850529246999    23.18457174    31.90678582
 Q    217 215  38     3.559227444264   116.36556919    96.61462143
 Q    293 217 215     1.532220610748    19.18008662    95.44771859
 Q    293 217 215     0.840535543567    41.76863124    74.92488192
 Q    259 258 257     1.964230129084   108.93526393   244.38492202
 Q    296 259 258     1.598749511337   150.09538023   122.72987890
 Q    297 296 259     0.867755725997    22.91937890   194.08305286
 Q    289 288 287     2.019331572575   108.51625639   221.98519971
 Q    299 289 288     1.569076161313   158.76732031   220.69709943
 Q    299 289 288     0.855219270129   172.73318063   331.23463637
 Q     89  29   6     1.841032319108   111.34152930   156.24214040
 Q    302  89  29     1.507448174897   142.10960849   284.61975619
 Q    302  89  29     0.815659242576   150.76655760   241.23780690
 Q    122 117 116     1.984968513604    41.51660811   321.50739948
 Q    305 122 117     1.572831840980   153.81413288   237.59293187
 Q    305 122 117     0.847407812095   139.50199240   205.47322777
 Q    121 120 119     3.304996217850   100.01060416   244.98579390
 Q    308 121 120     1.535447817414    29.66352418    93.18833109
 Q    308 121 120     0.837794724261    53.41268180   102.44382673
 Q    233  84  83     2.604112132762    91.30427649    98.56165860
 Q    311 233  84     1.490570360634    78.71937170     2.15189826
 Q    311 233  84     0.816700679564    52.13241214     5.81222612
 Q    267 266 126     2.158934922595   106.84706959    43.90436401
 Q    314 267 266     1.517432041312    76.39701784   164.10374103
 Q    314 267 266     0.838391316749    63.25328647   138.77216558
 Q    258 257 202     2.685740121456   121.87716818   183.58048545
 Q    317 258 257     1.601405632562    52.41361064    98.40505714
 Q    318 317 258     0.860290648560    21.98415857   153.56785584
 Q     50  12  10     2.086288570644   104.65329868   156.86764551
 Q    320  50  12     1.445994467486   116.03886013   110.21605710
 Q    320  50  12     0.804860236314   136.54327172   130.81640996
 Q     46  44  22     2.237543295670   161.95299664    49.73035455
 Q    323  46  44     1.668891847904    63.87998516   213.32108456
 Q    323  46  44     0.889325587173    59.78872752   190.08558684
 Q    248  91  89     2.886156613907    58.28133462   289.67611680
 Q    326 248  91     1.584329511181   115.16914715   353.95365601
 Q    327 326 248     0.849529281426    23.82905710   245.54304228
 Q    273 272  32     2.212261286557   126.78509439    73.34875328
 Q    329 273 272     1.564193082711    79.82161247   163.67604063
 Q    330 329 273     0.861742420912    24.84271894    28.87609259
 Q    155  55  53     2.581433710170   113.03881187     9.60187285
 Q    332 155  55     1.484385394700    72.63411287   330.35324507
 Q    332 155  55     0.811048703840    58.35027372   307.10963332
 Q    287  68  14     3.085158018643   111.48062764   165.50837417
 Q    335 287  68     1.531796331109    50.08078502   214.11567188
 Q    335 287  68     0.820609529557    75.43429428   212.17423747
 Q    152  64  62     2.437498717948   113.89851359   312.88585349
 Q    338 152  64     1.548741424512    63.77646801   305.18264218
 Q    338 152  64     0.840832920383    56.84498377   332.70929496
 Q    280 278  40     2.252376522698   117.76524766    93.35034524
 Q    341 280 278     1.445752399272   150.83735279    16.55398125
 Q    341 280 278     0.807589004383   154.10788551    77.25682914
 Q    206 158  84     1.957294050469   117.20943603   252.57406427
 Q    344 206 158     1.626591528319    82.43208116   257.48843397
 Q    344 206 158     0.880284045067    75.90145746   279.59155395
 Q    265 264 263     1.962320055445   101.07514925   107.91541088
 Q    347 265 264     1.597059798505   151.93359921   113.03500727
 Q    348 347 265     0.843445315358    22.24249904   228.99603945
 Q    156 155  55     2.998082720673    88.20294535    63.15308539
 Q    350 156 155     1.582087228948    69.13865391   283.06017632
 Q    350 156 155     0.860116271210    85.91047940   266.11073333
 Q    324 323  46     2.192738014447   129.71355089   144.07751582
 Q    353 324 323     1.424991228043    82.03267725   209.97403263
 Q    353 324 323     0.803056660517    68.09970283   184.79915703
 Q    232 231 230     1.981867805884   100.37487418   154.86015750
 Q    356 232 231     1.452205219657   143.69915660     8.11190254
 Q    357 356 232     0.797496081495    27.37890387   163.83579843
 Q    279 278  40     2.399874996745    76.45958278   140.38147123
 Q    359 279 278     1.396710420953   133.58214090   357.89651823
 Q    359 279 278     0.780384520605   125.85193718    37.35620114
 Q    246 245 144     2.473418686757   133.05020726   135.68389954
 Q    362 246 245     1.452205219657    53.42953986   248.92595592
 Q    363 362 246     0.796492310070    26.42707904   356.07836025
 Q    249 248  91     2.356777460856   105.64492162   248.56237893
 Q    365 249 248     1.567737222879    87.59569284   107.17806532
 Q    365 249 248     0.834925146345   109.90693689   117.30298240
 Q    121 120 119     2.248844147557   121.83458165   179.10108102
 Q    368 121 120     1.542724862054   134.82278714   264.78060227
 Q    368 121 120     0.845103543952   128.46946233   232.49223814
 Q     56  43  41     1.980504986108   114.25173431   300.08282764
 Q    371  56  43     1.691005617968   141.34115501    50.78737995
 Q    371  56  43     0.878806008172   154.52055053    23.00841073
 Q    363 362 246     2.089330036160   107.36180221   158.13380035
 Q    374 363 362     1.561057333989    77.11521961   107.48280811
 Q    375 374 363     0.836002392341    23.27960264    93.39189356
 Q     98  81  80     2.525133659829    96.01442861   305.43424408
 Q    377  98  81     1.498866238195    71.00676573    76.04920166
 Q    377  98  81     0.826075057123    79.59312724   101.07406317
 Q    105 104  48     2.125911569186   100.08222476   330.81144182
 Q    380 105 104     1.513968295573   114.92688723   176.38611094
 Q    381 380 105     0.830301150186    25.29750662   205.92180258
 Q    251  90  89     2.397039841137   135.43899025   244.01076474
 Q    383 251  90     1.571846048441   171.43932806     4.83130978
 Q    384 383 251     0.863191751582    25.43437950   224.13006633
 Q    227 191 162     2.273741410099    65.22219392    90.64611495
 Q    386 227 191     1.611365880239    68.63268623   210.25148144
 Q    387 386 227     0.858195781859    23.53867326   317.06161024
 Q    103 102 101     1.927692921603    97.96044818   163.31824749
 Q    389 103 102     1.635909532951   138.32330728    74.57541615
 Q    390 389 103     0.886566410372    23.12577922   199.95569017
 Q    234 233  84     2.791881086293   161.03652348    86.35645768
 Q    392 234 233     1.544053107895    45.53331923   196.49191195
 Q    393 392 234     0.841189633793    25.18205969   314.76111621
 Q    329 273 272     2.558476108937   159.33354064   298.01023141
 Q    395 329 273     1.571941474738    60.89724993    85.66055688
 Q    395 329 273     0.833306666240    71.69519950   108.43484376
 Q    107 101  88     2.265149001722    71.99877428    52.97292968
 Q    398 107 101     1.560352524271    67.04423438   300.74360460
 Q    398 107 101     0.846699474430    66.11703093   326.75529271
 Q    396 395 329     4.060763475013   140.71359679    68.74011342
 Q    401 396 395     1.650060604948    72.65129081   156.60877349
 Q    401 396 395     0.883515704444    50.40242155   158.38335079
 Q    275 235 234     2.068912757948   113.32769616   139.80260606
 Q    404 275 235     1.514034345713    88.58410877    33.68885106
 Q    404 275 235     0.819939022123   112.72767428    34.52210571
 Q    316 314 267     2.073306537876   101.00428981   221.81983598
 Q    407 316 314     1.562849960809   160.47299400   281.42031195
 Q    408 407 316     0.845517592957    24.99083049   175.56182629
 Q    402 401 396     2.304343724361   131.06516785   185.55386364
 Q    410 402 401     1.457292009173    80.46620685   151.57058974
 Q    410 402 401     0.796555082841    54.02705807   158.51738113
 Q    358 357 356     3.206789671930    98.94407115   192.44864916
 Q    413 358 357     1.456502660485   145.78159934   298.32208670
 Q    413 358 357     0.797119815335   172.27546638   326.19476032
 Q    306 305 122     2.021954499983   116.46787862   144.35909736
 Q    416 306 305     1.541103500742    83.85789598   206.01516729
 Q    416 306 305     0.842080756222    85.15859726   181.79193871
 Q    337 335 287     1.967079052809   112.37215909   231.82585983
 Q    419 337 335     1.424429710446   141.21376175   295.93198147
 Q    420 419 337     0.810123447383    28.63738684   190.49429247
 Q    326 248  91     2.030295544988    97.08449231   101.16844896
 Q    422 326 248     1.553608702344    84.96196383   102.15980311
 Q    423 422 326     0.848056601885    23.81113872   282.89530363
 Q    274 272  32     2.191209711552    82.22750931   183.77122479
 Q    425 274 272     1.561729810178   154.79652713   327.24767118
 Q    425 274 272     0.842555636145   135.34018923   355.74014071
 Q    184 183 182     2.015688467993    92.31233355   203.14169028
 Q    428 184 183     1.419225140702   138.55294082   158.54744495
 Q    429 428 184     0.794103267844    28.46128274   168.67304410
 Q    143 116  69     2.210361961309    42.16977508   259.78523892
 Q    431 143 116     1.593047394147   146.71320940    40.59227367
 Q    432 431 143     0.865390085453    23.89972169   158.41430701
 Q    165 164  39     1.874513270158   133.79656338   283.24888792
 Q    434 165 164     1.609503028888    95.12102686   194.88365177
 Q    434 165 164     0.880113629028    84.57413128   216.44814236
 Q    429 428 184     2.405098750571   138.70896780    62.47926080
 Q    437 429 428     1.483947438422    65.48512380   233.00479152
 Q    437 429 428     0.816884324736    69.40183431   204.91813569
 Q    286 285 284     2.009800985172    79.44069020   148.33310450
 Q    440 286 285     1.517300233968   158.09444861   258.83937590
 Q    441 440 286     0.842555636145    26.12518305   208.74887251
 Q    149 120 119     2.384994758904    62.30387752   207.54556594
 Q    443 149 120     1.593141550522    81.20900605   298.03953651
 Q    443 149 120     0.845340168216    58.21713114   307.27365519
 Q    396 395 329     2.130093894644   143.97093619   287.79270701
 Q    446 396 395     1.534438007871    66.77707283   151.93232145
 Q    446 396 395     0.840535543567    54.10602747   127.07708705
 Q    100  98  81     1.961249601657   118.89348127   101.11570849
 Q    449 100  98     1.619969135508   160.09208515    43.07052930
 Q    450 449 100     0.855219270129    24.88476299   150.00532433
 Q    258 257 202     1.994642825169   119.42786533   346.74647982
 Q    452 258 257     1.557562197795    86.33488535   289.43548459
 Q    453 452 258     0.854341851954    24.27862007   318.79658710
 Q    229 227 191     2.227577159157   111.07285819    68.82258555
 Q    455 229 227     1.563649577111   101.23609877   280.47615234
 Q    456 455 229     0.838749068554    21.64870047   167.67470875
 Q    238 237 236     2.008133461700   101.99181414   119.24824348
 Q    458 238 237     1.522202351857   143.38614462    97.43257194
 Q    459 458 238     0.817985329942    24.73512022   258.98526609
 Q    154 152  64     2.100761766598   129.23525626   268.97352867
 Q    461 154 152     1.533199269502   155.35106436   351.69724471
 Q    461 154 152     0.847938677028   158.39765822   283.70277460
 Q    441 440 286     2.195814199790    94.86575034   268.79507418
 Q    464 441 440     1.560833110874   162.71961816    56.27117151
 Q    464 441 440     0.831444526111   168.36753826   178.73175109
 Q    148 147 146     2.160948865661    89.00935123   232.10442065
 Q    467 148 147     1.556791572434   146.37940156   152.91211683
 Q    468 467 148     0.841070746133    23.40904109   179.85437227
 Q    328 327 326     1.811684299209   120.99199982   193.75218129
 Q    470 328 327     1.478681845429   137.78583613    19.75215314
 Q    470 328 327     0.831264097625   164.17363211    37.06360920
 Q     65  27  26     2.324413904622   152.66879700   109.76745173
 Q    473  65  27     1.499799986665   157.46188809   161.74198289
 Q    473  65  27     0.806287789812   161.12808799   227.84698721
 Q    173 110  66     2.542085757798   105.20053555    53.56526563
 Q    476 173 110     1.458286665920    62.47984771   281.65611718
 Q    477 476 173     0.817129120764    27.96186175   281.59776454
 Q    173 110  66     2.499459941667    84.79261197   113.45810728
 Q    479 173 110     1.516575088810   109.42410032   302.90419160
 Q    479 173 110     0.838272032219   127.95660811   322.89820522
 Q     88  86  23     3.261977927577   144.75250077   134.46120028
 Q    482  88  86     1.542206211893   161.72830387   211.35069657
 Q    482  88  86     0.836540495135   172.02714721    52.76777591
 Q    383 251  90     2.329570775916    69.50311010    18.45808876
 Q    485 383 251     1.608539710421    83.91835226    61.76987062
 Q    485 383 251     0.848645980371    69.07406913    43.54192803
 Q    166 164  39     1.989824112830   132.18344700    97.56591659
 Q    488 166 164     1.573562836368   156.30258137   266.59951711
 Q    488 166 164     0.848174510346   175.66959396   190.41255272
 Q    294 293 217     2.804674669191    77.63821191   108.47222822
 Q    491 294 293     1.578385250818    80.51105141   227.53357888
 Q    491 294 293     0.851821577562    84.40321912   251.69320672
 Q    241 239 240     2.126852134023   118.22644187   248.79764082
 Q    494 241 239     1.560096150883   145.32272350   359.72148711
 Q    495 494 241     0.844452485342    24.86530554   177.23985746
 Q     92  89  29     2.078581246909   108.30818209    44.02702665
 Q    497  92  89     1.537888162384   113.68480092   151.35461217
 Q    498 497  92     0.833786543427    25.55789993   206.10484601
 Q    123 122 117     2.214362210660   171.07946883   166.25955125
 Q    500 123 124     1.486405059195    75.21591894   141.89188786
 Q    500 123 124     0.810493676718    61.00732574   166.36890156
 Q    151 149 120     3.552534306661   102.93807759   133.48540229
 Q    503 151 149     1.525155729754    10.30913230   352.26790240
 Q    504 503 151     0.826680107418    24.52121118   159.04664396
 Q    245 144 143     2.158587501122    58.41969018   338.29829851
 Q    506 245 144     1.428180660841    80.21944184   318.03395912
 Q    506 245 144     0.803056660517    75.79769932   290.47799796
 Q    140  69  68     2.351042322035   144.60279386   226.19048401
 Q    509 140  69     1.488153217918    77.77762208    31.89578942
 Q    509 140  69     0.814432317630    57.79762227    11.15590610
 Q    187 186 185     1.968374964279    82.75741760   131.47082603
 Q    512 187 186     1.474347313220   142.36834289    84.16886608
 Q    513 512 187     0.796303962065    25.82241626   195.87255857
 Q    340 338 152     2.399374918599    92.30952661   146.04339378
 Q    515 340 338     1.512283042291   145.04073574   311.51040357
 Q    516 515 340     0.830903123114    24.54631282   229.71478404
 Q    391 390 389     2.029729045957    97.68371869   150.85632895
 Q    518 391 390     1.521643847949   128.12049924   204.73861270
 Q    519 518 391     0.834925146345    26.73926477   142.37135964
 Q     37  35  14     1.999274868546   163.89889425   245.97384871
 Q    521  37  35     1.539447953001    82.69581209   220.85047597
 Q    522 521  37     0.836301381082    24.16764407   281.79083283
 Q    442 441 440     2.017201031132    98.75513228   218.01202443
 Q    524 442 441     1.526990504227   126.79441258    96.80226790
 Q    524 442 441     0.830240928888   148.11772709   116.59665511
 Q    137  86  23     2.382876413077    59.32054177   330.56351075
 Q    527 137  86     1.595900999436    77.73267996    15.72861715
 Q    528 527 137     0.869770084563    23.76164123    33.03217029
 Q    332 155  55     2.345676874593    66.47120027    56.60803651
 Q    530 332 155     1.506552355546    96.58735637    30.73680249
 Q    530 332 155     0.822860863087   113.85486399    51.94892438
 Q    450 449 100     2.231703385309   139.74001377   344.87768870
 Q    533 450 449     1.504493270174    87.12682513   190.74282369
 Q    533 450 449     0.830120473184    61.46043830   200.35444214
 Q    162 161 154     2.992122992124   127.24592096   271.82145137
 Q    536 162 161     1.554959806554   164.69394652   314.69187541
 Q    537 536 162     0.844037913840    25.13180922   117.80899936
 Q    370 368 121     2.079062288629   106.21039940   256.28305735
 Q    539 370 368     1.573817016047   139.64590327   196.14769184
 Q    539 370 368     0.850117638918   156.96318913   232.10086752
 Q    475 473  65     2.052900387257   112.25187042   116.30128288
 Q    542 475 473     1.566269453191   147.21468061   253.61297125
 Q    542 475 473     0.850529246999   145.58310605   210.88435148
 Q     98  81  80     2.720753572083   100.18563860    71.55521696
 Q    545  98  81     1.474482960227    57.85808111   358.48930602
 Q    545  98  81     0.820731381147    34.00217473   338.19671673
 Q    318 317 258     2.899189541924   136.85880541   238.16860957
 Q    548 318 317     1.550838482886    60.04394805    92.21910576
 Q    549 548 318     0.844037913840    23.74043874   352.52181702
 Q    337 335 287     1.973094017020    95.52887928   150.11565005
 Q    551 337 335     1.505755624263   119.86206023   276.31811002
 Q    552 551 337     0.841249071322    26.83532194   173.91944816
 Q    106 104  48     1.870000000000   133.67130369    68.60413333
 Q    554 106 104     1.516146430923   116.67723556     7.58305899
 Q    554 106 104     0.847584804017   140.03556312    24.98130132
 Q    358 357 356     2.177016306783    89.63698215   281.62213768
 Q    557 358 357     1.516113452219   164.67884481    93.19190838
 Q    557 358 357     0.833966426183   167.89658665   225.04990501
 Q    490 488 489     2.129647858215    79.77971029   270.84029990
 Q    560 490 488     1.599406139791   137.61232975   107.62302312
 Q    560 490 488     0.863365507766   161.90205263   111.10310589
 Q    180 179 176     2.155504581299   148.29574490   102.11291460
 Q    563 180 179     1.450448206590    71.57219055   246.02313203
 Q    563 180 179     0.814739222083    55.10349175   219.93903066
 Q     33  32  21     2.299173764638   130.35458363   205.95106734
 Q    566  33  32     1.525581856211    86.24847044   232.36045991
 Q    566  33  32     0.820060973343    64.02814122   222.56515904
 Q    104  48  47     2.357222942362   164.80776434    90.37211905
 Q    569 104  48     1.616446720433    62.11301216   343.50803437
 Q    569 104  48     0.868619594529    46.29235470   323.73551841
 Q    536 162 161     1.898025289610    81.51456800    70.08640589
 Q    572 536 162     1.525319638633   103.01513783   359.63635466
 Q    572 536 162     0.830481787880   124.59654919    13.88302708
 Q    482  88  86     1.877817882543    42.67166475   232.61446718
 Q    575 482  88     1.595681672515    78.99688315   298.13119519
 Q    575 482  88     0.854049178912    71.84913706   320.69443463
 Q    172 170  96     1.958111334935   125.63663990    91.30489979
 Q    578 172 170     1.562049935181   152.24665748   117.09805119
 Q    579 578 172     0.850058821494    23.94020438   175.60565203
 Q    438 437 429     2.291266025585   143.55929398   113.61341786
 Q    581 438 437     1.617312585742    76.40102718   234.59476370
 Q    582 581 438     0.864465152565    22.27247685    28.33108319
 Q    156 155  55     2.497678922520   141.42227162    62.08264654
 Q    584 156 155     1.517102501481    57.62817672   180.03985252
 Q    585 584 156     0.829517932296    25.20983866   316.52217492
 Q    396 395 329     2.147789561386    99.20187760   182.93680733
 Q    587 396 395     1.440694277076    98.69536224   118.84281948
 Q    588 587 396     0.798561206170    26.32157307   183.91574192
 Q    294 293 217     2.070434736957    85.65580065   338.33216400
 Q    590 294 293     1.559871789603    97.99865243    23.55280554
 Q    591 590 294     0.855686858611    24.47737650   206.10328829

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.004000883965     0.00000000     0.00000000
 H      1   2   0     2.087612884765   104.77672629     0.00000000
 C      1   2   3     2.812329008961   109.49926246   245.94693685
 H      4   1   2     1.987988300247   109.79495148    62.23756392
 H      4   1   2     1.991577701563   118.52531872   187.81129189
 C      4   1   2     3.027928652513   101.73030773   305.06129413
 H      7   4   1     2.030114764327   106.76787274    65.41525136
 H      7   4   1     2.077066069928   111.98101050   306.65672778
 C      7   4   1     2.870456053366   112.30890588   185.23956427
 H     10   7   4     2.096829763510   108.24919460    70.76821535
 H     10   7   4     1.998647831352   107.87832717   307.65741763
 O     10   7   4     2.729591494429   109.35611428   191.67081706
 H     13  10   7     1.872069190710   104.83612149   191.12882395
 O      1   2   3     2.733644148129   106.61703608   115.63345354
 H     15   1   2     1.815022681533   108.32779526   198.34687302
 O      9   7   4     6.274061520680   144.47849672   109.89736557
 H     17   9   7     1.858572312358    57.81929456    32.68622795
 H     17   9   7     1.879968854304   127.25099487   120.64927862
 O     16  15   1     3.904285781884   154.31440847   151.49744200
 H     20  16  15     1.910213096804   101.32447435   290.33796529
 H     20  16  15     1.843524458321    88.71783872   179.37365737
 O      3   1   2     5.760039011384   140.13050211     0.21785779
 H     23   3   1     1.846331096127   140.52527595   359.45915443
 H     23   3   1     1.831085142260    74.00592356    84.09807849
 O      2   1   3     5.867926763212   123.46037026   289.95961336
 H     26   2   1     1.901969690721    50.41750507   162.96861713
 H     26   2   1     1.892181183149    78.10436043   276.17344939
 O      6   4   1     5.863238874509   133.92752445   260.64735490
 H     29   6   4     1.808222051336    70.31215501   129.07971231
 H     29   6   4     1.834300224131   131.56591995   225.09704558
 O     21  20  16     3.242133467181   159.59113856     2.61592503
 H     32  21  20     1.835078789626   100.79346991   255.19638381
 H     32  21  20     1.845460527389   127.76493759   359.30110035
 O     14  13  10     4.279092786553   153.11601195    38.75055621
 H     35  14  13     1.789761207681   112.65311273    51.54150022
 H     35  14  13     1.807135527732   114.27077906   281.19602701
 O     19  17   9     3.543677409768   171.42564403   101.33392250
 H     38  19  17     1.865859355152   103.36524179   294.95828060
 H     38  19  17     1.813447995037    97.07671243   181.55415141
 O     16  15   1     6.073198779816    92.15925204   216.47020724
 H     41  16  15     1.817676871615    82.07151349   198.00295512
 H     41  16  15     1.887930040544    64.54864347   310.65340499
 O     22  20  16     3.536616274978   160.21813374   310.06472419
 H     44  22  20     1.916279206378    99.17181772   228.52090953
 H     44  22  20     1.856361384828    92.99322042   338.03759707
 O     31  29   6     5.988166129210   126.86487264   245.86063139
 H     47  31  29     1.874928331801   112.16208363   316.28334999
 H     47  31  29     1.862123513693    18.83566052   241.89235042
 O     12  10   7     4.842052172363   153.80656270   192.38934068
 H     50  12  10     1.847201254574    59.16496983   253.04067784
 H     50  12  10     1.774632948278   170.69720939   316.85297587
 O     27  26   2     5.783735210142   128.10357944    96.33895795
 H     53  27  26     1.831572638645   112.52706640   281.54655819
 H     53  27  26     1.815022681533   120.36718909    45.26114223
 O     43  41  16     4.750998502929   166.96404152   330.55007730
 H     56  43  41     1.834008176860    72.91611777    48.54433147
 H     56  43  41     1.824442259198    78.36793665   161.06489964
 O     54  53  27     4.128348841448   169.39018256   167.27808718
 H     59  54  53     1.947151653868   118.98795756   131.88738628
 H     59  54  53     1.820523358187   118.52042645   357.47643985
 O     26   2   1     5.216020691889   163.56497558   107.29911067
 H     62  26   2     1.795935907169     4.36420603    34.23760469
 H     62  26   2     1.907968427289   118.21573513   110.80234584
 O     27  26   2     3.471442852862   161.81853891   197.56570500
 H     65  27  26     1.833521328034   110.89519404     4.46687727
 H     65  27  26     1.750216968824    91.07432230   254.21797970
 O     14  13  10     5.303838830301    96.76854312   254.32770785
 H     68  14  13     1.822875709798    55.51228414   292.72246036
 H     68  14  13     1.769292360620    57.35551097    74.99219230
 O     25  23   3     3.206247715946   174.23226249   301.52670098
 H     71  25  23     1.952554441198   110.38341185   356.58862740
 H     71  25  23     1.892935942327   119.74428066   228.25670085
 O     51  50  12     3.109159465086   166.07391752   198.89451192
 H     74  51  50     1.738650742681   168.50516212   163.20150001
 H     74  51  50     1.814333924358    85.88695813   295.52163766
 O     24  23   3     4.105101104738   157.26274317   220.62388757
 H     77  24  23     1.850967214150   119.70860319    27.59518963
 H     77  24  23     1.815907842611   112.68611554   144.81528932
 O     31  29   6     3.239984917566   165.57872729   346.65336100
 H     80  31  29     1.800106734356   123.39774323   326.07536532
 H     80  31  29     1.881203146253   119.51291135   107.12978054
 O     42  41  16     3.425985403628   159.74550547   103.39427391
 H     83  42  41     1.905721113874   143.59016980   144.37215198
 H     83  42  41     1.849712746223    85.76652393   261.15062325
 O     23   3   1     5.460262211642   118.10790892   169.65875238
 H     86  23   3     1.790957972246    15.52593851   187.29531206
 H     86  23   3     1.848264225225   125.65466158   208.07293300
 O     29   6   4     5.313794299529    93.33274602   350.46572254
 H     89  29   6     1.893596109828    12.30179299   234.61947972
 H     89  29   6     1.812660138805   114.74448801   279.84826034
 O     89  29   6     5.467680183792    83.69855916    69.08948662
 H     92  89  29     1.763530659683     8.71188432   267.35995843
 H     92  89  29     1.880728514444   114.75940699   265.69425371
 Q     82  80  31     4.104492123188   133.00644897   106.20878271
 Q     95  82  80     2.985169217097    85.57368778   180.97280633
 Q     95  82  80     1.594776596945    61.84197553   178.73150245
 Q     81  80  31     5.142486142258   128.49430801   195.73666453
 Q     98  81  80     2.958311791445    75.13075878   176.70088254
 Q     98  81  80     1.610264014296    64.00595218   198.96480499
 Q     88  86  23     5.927176553112   122.93779652     5.23971788
 Q    101  88  86     2.930233497919    84.75735416   309.47820987
 Q    102 101  88     1.577100718357    25.76865151   274.19000383
 Q     48  47  31     8.558102118915   126.72381545   336.34249722
 Q    104  48  47     2.972461720467    60.09812961   202.28084092
 Q    104  48  47     1.608488884624    35.68446748   213.89009394
 Q    101  88  86     4.430229066739   149.86381258    90.70454443
 Q    107 101  88     2.904712541305   157.46868721   225.54882364
 Q    108 107 101     1.559911406599    24.67270183   351.18075641
 Q     66  65  27     9.890238781053    94.24858671   181.52985256
 Q    110  66  65     3.004426842131   105.39023130   334.87301989
 Q    111 110  66     1.613476459027    22.31486733    38.87883053
 Q     96  95  82     8.205633915695   136.54004496   287.04083945
 Q    113  96  95     3.081412721385    98.47492027   236.17748230
 Q    114 113  96     1.633930258687    23.10501066   323.95588808
 Q     69  68  14    14.683220702087   111.20957396   232.98318850
 Q    116  69  68     2.802024839984    63.85736285     8.45694288
 Q    116  69  68     1.554292565323    39.25427064    24.18898401
 Q     99  98  81     4.461274806325   125.66115413   216.71673100
 Q    119  99  98     2.970839410759    56.02608820   194.57330653
 Q    120 119  99     1.580832435739    23.02001977   287.28794379
 Q    117 116  69     8.477543963414   158.32851379    45.56179493
 Q    122 117 116     2.769915676396    87.07628306   233.05986393
 Q    123 122 117     1.544497111457    28.72179382   301.43003188
 Q     39  38  19     9.315046489660   140.42161656   202.71933399
 Q    125  39  38     2.941424135649   154.84539058   191.95893254
 Q    126 125  39     1.605488902743    23.68753917    89.10693866
 Q    122 117 116     5.133311563794   110.45325873    64.61233880
 Q    128 122 117     2.847222214978   104.86531036    59.25245448
 Q    129 128 122     1.565852206856    24.62691806   207.29417640
 Q     62  26   2     6.237069661249   116.70188847   252.33319249
 Q    131  62  26     2.822595561782    19.44971963    70.00500115
 Q    132 131  62     1.538473850938    26.75848303   179.89353929
 Q     62  26   2     3.461140589960   107.88059321   356.05691086
 Q    134  62  26     2.766561641653   159.25162940   247.65072836
 Q    135 134  62     1.550036270102    29.32086177   185.76151181
 Q     86  23   3     7.681219541008   116.64122806   103.27010043
 Q    137  86  23     2.792322155124   156.21400704    59.28535664
 Q    137  86  23     1.564140830113   157.28271064   131.41336497
 Q     69  68  14     4.785188083729   150.13242998   205.18078950
 Q    140  69  68     2.892577565053    75.04113873    65.07420852
 Q    141 140  69     1.565966232140    23.90842634    35.21208097
 Q    116  69  68     7.850032449504    60.48005952   176.31353752
 Q    143 116  69     2.908828128678    49.87666159    32.61123895
 Q    144 143 116     1.550496973417    23.75069578    58.47558765
 Q    123 122 117     7.503021910658    90.28255387   156.54789206
 Q    146 123 122     3.032642485292    20.24828286   199.79549906
 Q    147 146 123     1.628676450041    22.26410431   234.79586079
 Q    120 119  99     4.573176287851    97.91809444   109.31668624
 Q    149 120 119     3.011372130540    86.35901304    17.19198382
 Q    149 120 119     1.619110470173   109.52237414    18.91808875
 Q     64  62  26     4.311558330997   175.28264591   339.89972363
 Q    152  64  62     3.031876986172    73.49439388   154.79165674
 Q    152  64  62     1.638077573476    55.69693544   136.13355081
 Q     55  53  27    10.463999071192   120.56380806   143.53064382
 Q    155  55  53     2.940574170969    52.99711474   193.07385255
 Q    155  55  53     1.585343953005    69.26219801   172.15010528
 Q     84  83  42     5.982110077083   109.50110734   240.09860971
 Q    158  84  83     2.997108031407    98.71817110   340.87831581
 Q    158  84  83     1.637532474272   116.90497064   324.36199529
 Q    154 152  64     5.515702391558    82.72707792   242.24676421
 Q    161 154 152     3.028872005960   156.34561603    85.66576391
 Q    162 161 154     1.613476459027    22.67789279   310.59765053
 Q     39  38  19     4.817467532492   136.53183095    23.75073598
 Q    164  39  38     2.766819788676    79.13598654   175.53796688
 Q    164  39  38     1.547499950222    68.71269500   203.65725777
 Q    133 132 131     3.601800164898   104.83135546   170.07073796
 Q    167 133 132     2.968374207978   146.45185729   246.26528708
 Q    168 167 133     1.614361525719    24.84586544   132.37367803
 Q     96  95  82     4.692308334750   141.64232981   193.34421117
 Q    170  96  95     2.928221958508    72.44695678   151.24359094
 Q    170  96  95     1.613476459027    53.26664834   171.18023170
 Q    110  66  65     4.700710376294    73.06737414   186.71013326
 Q    173 110  66     2.896710393605    74.85817482   208.24937317
 Q    174 173 110     1.573019657329    25.18258262   347.99200728
 Q    143 116  69     4.920405606570   128.15264526    85.12096201
 Q    176 143 116     2.927917059252    99.70393472   332.31002436
 Q    176 143 116     1.617786585676   125.62545470   331.00176277
 Q    176 143 116     8.125273018299   138.58434876   141.03715028
 Q    179 176 143     3.015164493640    47.03425900   103.70422383
 Q    179 176 143     1.616240683186    66.99648742    92.26686577
 Q    122 117 116     5.879478290048    93.23603753   318.15583379
 Q    182 122 117     2.805845611051   153.89344628   209.65764140
 Q    183 182 122     1.540561490746    25.29360004   310.48586596
 Q    159 158  84     5.824465809726   117.34575747   338.09958631
 Q    185 159 158     3.023857069566    57.33235515    41.54614745
 Q    186 185 159     1.626592129479    24.43260571    25.00746882
 Q     52  50  51     7.281529462556   115.97597904   249.67115094
 Q    188  52  50     3.105826846935   113.91070682   169.45268866
 Q    188  52  50     1.651862784998   105.04832511   190.30912793
 Q    162 161 154     6.057095522712   117.63322600   102.67001193
 Q    191 162 161     2.928770697180    54.47358959   153.81685414
 Q    191 162 161     1.606378370348    56.22338280   184.12878493
 Q    130 129 128     4.806409854949    98.62336434    96.15295553
 Q    194 130 129     2.643861259477   117.12103770   325.68922458
 Q    194 130 129     1.444250319523   125.30809930   293.83543061
 Q     79  77  24     4.786568492840   168.99022142    68.06238289
 Q    197  79  77     2.885841361347    65.82481202     9.99591349
 Q    197  79  77     1.582300089808    46.32526641    29.01207284
 Q    141 140  69     5.353897965789   163.79591332   133.42941556
 Q    200 141 140     2.696619991195   135.53652245     8.57856279
 Q    200 141 140     1.505389571152   108.29293687   358.94446331
 Q    146 123 122     4.340409275102   128.80331447   252.83949061
 Q    203 146 123     2.874993343956   121.13902755   284.42691463
 Q    204 203 146     1.578571841939    28.05925332   165.17396588
 Q    158  84  83     3.967749921645    55.08987885   106.17719985
 Q    206 158  84     3.080195630687    89.43412366    81.36900636
 Q    206 158  84     1.632727754068    73.73805007    63.89541030
 Q    159 158  84     7.425878357074    96.97746026   101.18787910
 Q    209 159 158     2.934678368376    36.24777859     4.96920829
 Q    209 159 158     1.614693300655    13.54475656    31.62502802
 Q    131  62  26     4.426519602019   148.73472646   235.03493147
 Q    212 131  62     3.013328163781    57.42737669    36.36049073
 Q    213 212 131     1.633711687318    23.99720907   301.18729774
 Q     38  19  17     6.142452985965    85.76618217    21.76113765
 Q    215  38  19     3.070557839645    26.43039207   100.45599303
 Q    215  38  19     1.621754996999    46.35763705   119.37481000
 Q    110  66  65     4.256416727771   148.77714294   229.86288711
 Q    218 110  66     2.803553773259   128.23541016   117.41789617
 Q    218 110  66     1.531611082272   152.68497918   122.64568646
 Q     45  44  22     4.708111490459   162.00142540    21.22456421
 Q    221  45  44     2.839246698991    71.09859374   202.39561558
 Q    221  45  44     1.572679090878    52.33344128   223.12582675
 Q     78  77  24     4.726960211033   157.77087063   162.54696122
 Q    224  78  77     2.839875504770    65.37048951   159.86061184
 Q    225 224  78     1.529744685744    25.32618390    33.88360650
 Q    191 162 161     5.657323723479   115.48766058   324.56322252
 Q    227 191 162     3.083671758224    78.48982861   253.72537154
 Q    227 191 162     1.643084001226    89.93836780   271.20512786
 Q    113  96  95     7.453789923081   124.08064839    41.38756299
 Q    230 113  96     2.843017447519   129.89796154   267.67270011
 Q    231 230 113     1.546576620814    24.87964525   206.04416672
 Q     84  83  42     5.033983558597   112.79240257   123.70018946
 Q    233  84  83     2.902129644795   129.05664733   284.44303411
 Q    234 233  84     1.548883912297    24.41310701   280.92182349
 Q     35  14  13     3.303185065507   113.58385820   142.54432481
 Q    236  35  14     2.816769764938   146.31848529   357.11798274
 Q    237 236  35     1.554866846727    25.36597958   192.86612220
 Q    219 218 110     8.576817212831    97.73702180   275.54086210
 Q    239 219 218     2.660288770411    34.56702264   314.62141589
 Q    239 219 218     1.505152333806    10.50618746   262.08091014
 Q    199 197  79     5.897459547077    92.19756007    72.62390377
 Q    242 199 197     2.879151413587    33.96773092   114.82780149
 Q    243 242 199     1.600253296195    26.15355632   195.54556813
 Q    144 143 116     8.003653896417   160.75778373   127.19008557
 Q    245 144 143     2.901206624477    92.39039180   171.67510516
 Q    245 144 143     1.579928586360    80.12470052   149.46216663
 Q     91  89  29     8.274281920894   117.49319165   237.84363672
 Q    248  91  89     2.799666098645    97.66561367   175.55691238
 Q    248  91  89     1.553488214701    75.21108879   162.78504831
 Q     90  89  91     6.556451050186    87.45131056    82.86253693
 Q    251  90  89     2.722583209462   100.87874581    56.85063597
 Q    252 251  90     1.516615599654    27.54538854   137.51509935
 Q    146 123 122     4.924649509563   129.20644941   338.68092828
 Q    254 146 123     2.836855965899    66.03867007   158.53227292
 Q    255 254 146     1.566764176769    26.93715601    11.94527397
 Q    202 200 141     3.925175440317   147.54315207    16.53419575
 Q    257 202 200     2.778218780271   130.39580778   224.79736052
 Q    258 257 202     1.528343392608    27.60155643   156.44620053
 Q     55  53  27     6.173304624431    84.59041187   155.27731638
 Q    260  55  53     2.850042830089     3.71858447   188.81326914
 Q    261 260  55     1.571202449898    25.35221787   213.75504157
 Q     36  35  14     4.372337890429   149.08892344    53.40622123
 Q    263  36  35     2.884603652695    78.38139913   138.16505868
 Q    264 263  36     1.606711793751    26.25113342    29.45405507
 Q    126 125  39     9.081485884122   109.60271793    16.20414683
 Q    266 126 125     3.014749936281    95.48855803   292.81960262
 Q    266 126 125     1.613033743568   101.42987496   268.71711426
 Q    189 188  52     4.676833573584   147.42862561    47.73560724
 Q    269 189 188     2.987321724924    86.26583611   256.44221716
 Q    270 269 189     1.606156049626    22.38049557     2.78193556
 Q     32  21  20     3.451790536733   117.85615650   152.31954027
 Q    272  32  21     3.031582511964   139.09707832   359.26488909
 Q    272  32  21     1.644604671613   143.99548057   322.61318367
 Q    235 234 233     3.694257514054   121.68857409   158.77923144
 Q    275 235 234     2.949244425694   152.73447095    41.32057692
 Q    276 275 235     1.597461407932    24.44878790   234.99615135
 Q     40  38  19     4.912452036682   177.04037676   298.41614663
 Q    278  40  38     2.906801776548    76.33448700   139.57136010
 Q    278  40  38     1.605043984098    58.29727202   159.13921647
 Q     91  89  29     4.154218103128   153.12380673   306.07583205
 Q    281  91  89     2.853736746097    99.02056046   233.25474957
 Q    281  91  89     1.547846056750    74.89230937   225.47350808
 Q    229 227 191     6.026123013497    91.52521218   208.09362793
 Q    284 229 227     2.848100039021    13.15537090   275.85922879
 Q    285 284 229     1.580832435739    25.99917789   151.39361467
 Q     68  14  13     3.684965961146   143.87984055   302.42972891
 Q    287  68  14     2.985169217097   142.95048073   319.13693379
 Q    288 287  68     1.621314542076    25.10259392   149.28599247
 Q    128 122 117     4.085568672087    59.91715040   273.80000701
 Q    290 128 122     2.992994521275    96.74371497   300.06662107
 Q    291 290 128     1.607267345718    23.18457174    31.90678582
 Q    217 215  38     6.725965117995   116.36556919    96.61462143
 Q    293 217 215     2.895477331063    19.18008662    95.44771859
 Q    293 217 215     1.588381983169    41.76863124    74.92488192
 Q    259 258 257     3.711857007965   108.93526393   244.38492202
 Q    296 259 258     3.021198733167   150.09538023   122.72987890
 Q    297 296 259     1.639820673276    22.91937890   194.08305286
 Q    289 288 287     3.815983645748   108.51625639   221.98519971
 Q    299 289 288     2.965124228146   158.76732031   220.69709943
 Q    299 289 288     1.616130204996   172.73318063   331.23463637
 Q     89  29   6     3.479046886812   111.34152930   156.24214040
 Q    302  89  29     2.848664211635   142.10960849   284.61975619
 Q    302  89  29     1.541372587071   150.76655760   241.23780690
 Q    122 117 116     3.751046875169    41.51660811   321.50739948
 Q    305 122 117     2.972221434163   153.81413288   237.59293187
 Q    305 122 117     1.601368688605   139.50199240   205.47322777
 Q    121 120 119     6.245537725381   100.01060416   244.98579390
 Q    308 121 120     2.901575867839    29.66352418    93.18833109
 Q    308 121 120     1.583202585298    53.41268180   102.44382673
 Q    233  84  83     4.921058752942    91.30427649    98.56165860
 Q    311 233  84     2.816769764938    78.71937170     2.15189826
 Q    311 233  84     1.543340617763    52.13241214     5.81222612
 Q    267 266 126     4.079795744663   106.84706959    43.90436401
 Q    314 267 266     2.867530984917    76.39701784   164.10374103
 Q    314 267 266     1.584329981713    63.25328647   138.77216558
 Q    258 257 202     5.075313296437   121.87716818   183.58048545
 Q    317 258 257     3.026218074860    52.41361064    98.40505714
 Q    318 317 258     1.625713721352    21.98415857   153.56785584
 Q     50  12  10     3.942514034847   104.65329868   156.86764551
 Q    320  50  12     2.732533534714   116.03886013   110.21605710
 Q    320  50  12     1.520965422717   136.54327172   130.81640996
 Q     46  44  22     4.228344041609   161.95299664    49.73035455
 Q    323  46  44     3.153748539672    63.87998516   213.32108456
 Q    323  46  44     1.680581803645    59.78872752   190.08558684
 Q    248  91  89     5.454045579890    58.28133462   289.67611680
 Q    326 248  91     2.993948882022   115.16914715   353.95365601
 Q    327 326 248     1.605377684642    23.82905710   245.54304228
 Q    273 272  32     4.180567968270   126.78509439    73.34875328
 Q    329 273 272     2.955896546897    79.82161247   163.67604063
 Q    330 329 273     1.628457173507    24.84271894    28.87609259
 Q    155  55  53     4.878202745093   113.03881187     9.60187285
 Q    332 155  55     2.805081873176    72.63411287   330.35324507
 Q    332 155  55     1.532659931529    58.35027372   307.10963332
 Q    287  68  14     5.830103735107   111.48062764   165.50837417
 Q    335 287  68     2.894675558742    50.08078502   214.11567188
 Q    335 287  68     1.550727273749    75.43429428   212.17423747
 Q    152  64  62     4.606205028707   113.89851359   312.88585349
 Q    338 152  64     2.926697144587    63.77646801   305.18264218
 Q    338 152  64     1.588943943909    56.84498377   332.70929496
 Q    280 278  40     4.256374778373   117.76524766    93.35034524
 Q    341 280 278     2.732076092083   150.83735279    16.55398125
 Q    341 280 278     1.526122047050   154.10788551    77.25682914
 Q    206 158  84     3.698749718939   117.20943603   252.57406427
 Q    344 206 158     3.073812520280    82.43208116   257.48843397
 Q    344 206 158     1.663495765238    75.90145746   279.59155395
 Q    265 264 263     3.708247491891   101.07514925   107.91541088
 Q    347 265 264     3.018005638669   151.93359921   113.03500727
 Q    348 347 265     1.593880654966    22.24249904   228.99603945
 Q    156 155  55     5.665555268914    88.20294535    63.15308539
 Q    350 156 155     2.989711582686    69.13865391   283.06017632
 Q    350 156 155     1.625384195916    85.91047940   266.11073333
 Q    324 323  46     4.143674330743   129.71355089   144.07751582
 Q    353 324 323     2.692843164242    82.03267725   209.97403263
 Q    353 324 323     1.517557158398    68.09970283   184.79915703
 Q    232 231 230     3.745187386756   100.37487418   154.86015750
 Q    356 232 231     2.744270155403   143.69915660     8.11190254
 Q    357 356 232     1.507049186901    27.37890387   163.83579843
 Q    279 278  40     4.535106499492    76.45958278   140.38147123
 Q    359 279 278     2.639400183996   133.58214090   357.89651823
 Q    359 279 278     1.474713023095   125.85193718    37.35620114
 Q    246 245 144     4.674083932494   133.05020726   135.68389954
 Q    362 246 245     2.744270155403    53.42953986   248.92595592
 Q    363 362 246     1.505152333806    26.42707904   356.07836025
 Q    249 248  91     4.453663959617   105.64492162   248.56237893
 Q    365 249 248     2.962594001195    87.59569284   107.17806532
 Q    365 249 248     1.577779868917   109.90693689   117.30298240
 Q    121 120 119     4.249699556754   121.83458165   179.10108102
 Q    368 121 120     2.915327489274   134.82278714   264.78060227
 Q    368 121 120     1.597014252875   128.46946233   232.49223814
 Q     56  43  41     3.742612030610   114.25173431   300.08282764
 Q    371  56  43     3.195537508882   141.34115501    50.78737995
 Q    371  56  43     1.660702680290   154.52055053    23.00841073
 Q    363 362 246     3.948261571718   107.36180221   158.13380035
 Q    374 363 362     2.949970840588    77.11521961   107.48280811
 Q    375 374 363     1.579815568828    23.27960264    93.39189356
 Q     98  81  80     4.771811068623    96.01442861   305.43424408
 Q    377  98  81     2.832446701569    71.00676573    76.04920166
 Q    377  98  81     1.561055624025    79.59312724   101.07406317
 Q    105 104  48     4.017390650697   100.08222476   330.81144182
 Q    380 105 104     2.860985454072   114.92688723   176.38611094
 Q    381 380 105     1.569041782531    25.29750662   205.92180258
 Q    251  90  89     4.529748831848   135.43899025   244.01076474
 Q    383 251  90     2.970358556240   171.43932806     4.83130978
 Q    384 383 251     1.631196011551    25.43437950   224.13006633
 Q    227 191 162     4.296748564443    65.22219392    90.64611495
 Q    386 227 191     3.045040215198    68.63268623   210.25148144
 Q    387 386 227     1.621754996999    23.53867326   317.06161024
 Q    103 102 101     3.642811692129    97.96044818   163.31824749
 Q    389 103 102     3.091420997148   138.32330728    74.57541615
 Q    390 389 103     1.675367715137    23.12577922   199.95569017
 Q    234 233  84     5.275890651568   161.03652348    86.35645768
 Q    392 234 233     2.917837510151    45.53331923   196.49191195
 Q    393 392 234     1.589618034561    25.18205969   314.76111621
 Q    329 273 272     4.834819166071   159.33354064   298.01023141
 Q    395 329 273     2.970538885806    60.89724993    85.66055688
 Q    395 329 273     1.574721384764    71.69519950   108.43484376
 Q    107 101  88     4.280511265779    71.99877428    52.97292968
 Q    398 107 101     2.948638943246    67.04423438   300.74360460
 Q    398 107 101     1.600030124408    66.11703093   326.75529271
 Q    396 395 329     7.673730862405   140.71359679    68.74011342
 Q    401 396 395     3.118162647723    72.65129081   156.60877349
 Q    401 396 395     1.669602716419    50.40242155   158.38335079
 Q    275 235 234     3.909678507497   113.32769616   139.80260606
 Q    404 275 235     2.861110270749    88.58410877    33.68885106
 Q    404 275 235     1.549460198328   112.72767428    34.52210571
 Q    316 314 267     3.917981548254   101.00428981   221.81983598
 Q    407 316 314     2.953358414338   160.47299400   281.42031195
 Q    408 407 316     1.597796692101    24.99083049   175.56182629
 Q    402 401 396     4.354578557462   131.06516785   185.55386364
 Q    410 402 401     2.753882794489    80.46620685   151.57058974
 Q    410 402 401     1.505270957153    54.02705807   158.51738113
 Q    358 357 356     6.059954249036    98.94407115   192.44864916
 Q    413 358 357     2.752391141644   145.78159934   298.32208670
 Q    413 358 357     1.506338146905   172.27546638   326.19476032
 Q    306 305 122     3.820940260217   116.46787862   144.35909736
 Q    416 306 305     2.912263560430    83.85789598   206.01516729
 Q    416 306 305     1.591302011906    85.15859726   181.79193871
 Q    337 335 287     3.717240693582   112.37215909   231.82585983
 Q    419 337 335     2.691782049763   141.21376175   295.93198147
 Q    420 419 337     1.530911450222    28.63738684   190.49429247
 Q    326 248  91     3.836702550949    97.08449231   101.16844896
 Q    422 326 248     2.935894966708    84.96196383   102.15980311
 Q    423 422 326     1.602594723626    23.81113872   282.89530363
 Q    274 272  32     4.140786256822    82.22750931   183.77122479
 Q    425 274 272     2.951241636418   154.79652713   327.24767118
 Q    425 274 272     1.592199404906   135.34018923   355.74014071
 Q    184 183 182     3.809099175810    92.31233355   203.14169028
 Q    428 184 183     2.681946838302   138.55294082   158.54744495
 Q    429 428 184     1.500637698276    28.46128274   168.67304410
 Q    143 116  69     4.176978763710    42.16977508   259.78523892
 Q    431 143 116     3.010423293296   146.71320940    40.59227367
 Q    432 431 143     1.635350260516    23.89972169   158.41430701
 Q    165 164  39     3.542316715001   133.79656338   283.24888792
 Q    434 165 164     3.041519936315    95.12102686   194.88365177
 Q    434 165 164     1.663173725594    84.57413128   216.44814236
 Q    429 428 184     4.544977963616   138.70896780    62.47926080
 Q    437 429 428     2.804254255752    65.48512380   233.00479152
 Q    437 429 428     1.543687656845    69.40183431   204.91813569
 Q    286 285 284     3.797973445661    79.44069020   148.33310450
 Q    440 286 285     2.867281905135   158.09444861   258.83937590
 Q    441 440 286     1.592199404906    26.12518305   208.74887251
 Q    149 120 119     4.506986925166    62.30387752   207.54556594
 Q    443 149 120     3.010601223057    81.20900605   298.03953651
 Q    443 149 120     1.597461407932    58.21713114   307.27365519
 Q    396 395 329     4.025294100415   143.97093619   287.79270701
 Q    446 396 395     2.899667604356    66.77707283   151.93232145
 Q    446 396 395     1.588381983169    54.10602747   127.07708705
 Q    100  98  81     3.706224627394   118.89348127   101.11570849
 Q    449 100  98     3.061298011516   160.09208515    43.07052930
 Q    450 449 100     1.616130204996    24.88476299   150.00532433
 Q    258 257 202     3.769328674561   119.42786533   346.74647982
 Q    452 258 257     2.943365990381    86.33488535   289.43548459
 Q    453 452 258     1.614472124940    24.27862007   318.79658710
 Q    229 227 191     4.209510772986   111.07285819    68.82258555
 Q    455 229 227     2.954869470162   101.23609877   280.47615234
 Q    456 455 229     1.585006034648    21.64870047   167.67470875
 Q    238 237 236     3.794822282977   101.99181414   119.24824348
 Q    458 238 237     2.876545565421   143.38614462    97.43257194
 Q    459 458 238     1.545768255155    24.73512022   258.98526609
 Q    154 152  64     3.969864411483   129.23525626   268.97352867
 Q    461 154 152     2.897326728086   155.35106436   351.69724471
 Q    461 154 152     1.602371877942   158.39765822   283.70277460
 Q    441 440 286     4.149487478579    94.86575034   268.79507418
 Q    464 441 440     2.949547120308   162.71961816    56.27117151
 Q    464 441 440     1.571202449898   168.36753826   178.73175109
 Q    148 147 146     4.083601545506    89.00935123   232.10442065
 Q    467 148 147     2.941909719496   146.37940156   152.91211683
 Q    468 467 148     1.589393369443    23.40904109   179.85437227
 Q    328 327 326     3.423587166630   120.99199982   193.75218129
 Q    470 328 327     2.794303727061   137.78583613    19.75215314
 Q    470 328 327     1.570861489472   164.17363211    37.06360920
 Q     65  27  26     4.392505701614   152.66879700   109.76745173
 Q    473  65  27     2.834211230455   157.46188809   161.74198289
 Q    473  65  27     1.523663107869   161.12808799   227.84698721
 Q    173 110  66     4.803845891180   105.20053555    53.56526563
 Q    476 173 110     2.755762423338    62.47984771   281.65611718
 Q    477 476 173     1.544150254295    27.96186175   281.59776454
 Q    173 110  66     4.723294772458    84.79261197   113.45810728
 Q    479 173 110     2.865911579379   109.42410032   302.90419160
 Q    479 173 110     1.584104566619   127.95660811   322.89820522
 Q     88  86  23     6.164244938017   144.75250077   134.46120028
 Q    482  88  86     2.914347382509   161.72830387   211.35069657
 Q    482  88  86     1.580832435739   172.02714721    52.76777591
 Q    383 251  90     4.402250776067    69.50311010    18.45808876
 Q    485 383 251     3.039699528232    83.91835226    61.76987062
 Q    485 383 251     1.603708487554    69.07406913    43.54192803
 Q    166 164  39     3.760222627922   132.18344700    97.56591659
 Q    488 166 164     2.973602815253   156.30258137   266.59951711
 Q    488 166 164     1.602817538326   175.66959396   190.41255272
 Q    294 293 217     5.300067019517    77.63821191   108.47222822
 Q    491 294 293     2.982715857867    80.51105141   227.53357888
 Q    491 294 293     1.609709496557    84.40321912   251.69320672
 Q    241 239 240     4.019168060650   118.22644187   248.79764082
 Q    494 241 239     2.948154467754   145.32272350   359.72148711
 Q    495 494 241     1.595783930405    24.86530554   177.23985746
 Q     92  89  29     3.927949303762   108.30818209    44.02702665
 Q    497  92  89     2.906187451505   113.68480092   151.35461217
 Q    498 497  92     1.575628221226    25.55789993   206.10484601
 Q    123 122 117     4.184538139452   171.07946883   166.25955125
 Q    500 123 124     2.808898485953    75.21591894   141.89188786
 Q    500 123 124     1.531611082272    61.00732574   166.36890156
 Q    151 149 120     6.713316920948   102.93807759   133.48540229
 Q    503 151 149     2.882126640815    10.30913230   352.26790240
 Q    504 503 151     1.562199003380    24.52121118   159.04664396
 Q    245 144 143     4.079139213226    58.41969018   338.29829851
 Q    506 245 144     2.698870318752    80.21944184   318.03395912
 Q    506 245 144     1.517557158398    75.79769932   290.47799796
 Q    140  69  68     4.442826117905   144.60279386   226.19048401
 Q    509 140  69     2.812202027179    77.77762208    31.89578942
 Q    509 140  69     1.539054034935    57.79762227    11.15590610
 Q    187 186 185     3.719689611354    82.75741760   131.47082603
 Q    512 187 186     2.786112648269   142.36834289    84.16886608
 Q    513 512 187     1.504796407659    25.82241626   195.87255857
 Q    340 338 152     4.534161488751    92.30952661   146.04339378
 Q    515 340 338     2.857800786903   145.04073574   311.51040357
 Q    516 515 340     1.570179346505    24.54631282   229.71478404
 Q    391 390 389     3.835632022923    97.68371869   150.85632895
 Q    518 391 390     2.875490145989   128.12049924   204.73861270
 Q    519 518 391     1.577779868917    26.73926477   142.37135964
 Q     37  35  14     3.778081967984   163.89889425   245.97384871
 Q    521  37  35     2.909135028598    82.69581209   220.85047597
 Q    522 521  37     1.580380575665    24.16764407   281.79083283
 Q    442 441 440     3.811957505903    98.75513228   218.01202443
 Q    524 442 441     2.885593862088   126.79441258    96.80226790
 Q    524 442 441     1.568927980770   148.11772709   116.59665511
 Q    137  86  23     4.502983831697    59.32054177   330.56351075
 Q    527 137  86     3.015815825785    77.73267996    15.72861715
 Q    528 527 137     1.643627259301    23.76164123    33.03217029
 Q    332 155  55     4.432686891653    66.47120027    56.60803651
 Q    530 332 155     2.846971358395    96.58735637    30.73680249
 Q    530 332 155     1.554981677556   113.85486399    51.94892438
 Q    450 449 100     4.217308210379   139.74001377   344.87768870
 Q    533 450 449     2.843080250957    87.12682513   190.74282369
 Q    533 450 449     1.568700352480    61.46043830   200.35444214
 Q    162 161 154     5.654293014124   127.24592096   271.82145137
 Q    536 162 161     2.938448183643   164.69394652   314.69187541
 Q    537 536 162     1.595000503805    25.13180922   117.80899936
 Q    370 368 121     3.928858340873   106.21039940   256.28305735
 Q    539 370 368     2.974083145235   139.64590327   196.14769184
 Q    539 370 368     1.606489519171   156.96318913   232.10086752
 Q    475 473  65     3.879419512137   112.25187042   116.30128288
 Q    542 475 473     2.959820318458   147.21468061   253.61297125
 Q    542 475 473     1.607267345718   145.58310605   210.88435148
 Q     98  81  80     5.141479129124   100.18563860    71.55521696
 Q    545  98  81     2.786368983963    57.85808111   358.48930602
 Q    545  98  81     1.550957539883    34.00217473   338.19671673
 Q    318 317 258     5.478674244564   136.85880541   238.16860957
 Q    548 318 317     2.930660010600    60.04394805    92.21910576
 Q    549 548 318     1.595000503805    23.74043874   352.52181702
 Q    337 335 287     3.728607328646    95.52887928   150.11565005
 Q    551 337 335     2.845465754469   119.86206023   276.31811002
 Q    552 551 337     1.589730355214    26.83532194   173.91944816
 Q    106 104  48     3.533787870433   133.67130369    68.60413333
 Q    554 106 104     2.865101533366   116.67723556     7.58305899
 Q    554 106 104     1.601703154865   140.03556312    24.98130132
 Q    358 357 356     4.113964608901    89.63698215   281.62213768
 Q    557 358 357     2.865039212648   164.67884481    93.19190838
 Q    557 358 357     1.575968150370   167.89658665   225.04990501
 Q    490 488 489     4.024451213718    79.77971029   270.84029990
 Q    560 490 488     3.022439581116   137.61232975   107.62302312
 Q    560 490 488     1.631524363152   161.90205263   111.10310589
 Q    180 179 176     4.073313339067   148.29574490   102.11291460
 Q    563 180 179     2.740949881892    71.57219055   246.02313203
 Q    563 180 179     1.539634000300    55.10349175   219.93903066
 Q     33  32  21     4.344808749463   130.35458363   205.95106734
 Q    566  33  32     2.882931903118    86.24847044   232.36045991
 Q    566  33  32     1.549690652735    64.02814122   222.56515904
 Q    104  48  47     4.454505797661   164.80776434    90.37211905
 Q    569 104  48     3.054641611694    62.11301216   343.50803437
 Q    569 104  48     1.641453148218    46.29235470   323.73551841
 Q    536 162 161     3.586747992620    81.51456800    70.08640589
 Q    572 536 162     2.882436383708   103.01513783   359.63635466
 Q    572 536 162     1.569383138302   124.59654919    13.88302708
 Q    482  88  86     3.548561527387    42.67166475   232.61446718
 Q    575 482  88     3.015401357971    78.99688315   298.13119519
 Q    575 482  88     1.613919053044    71.84913706   320.69443463
 Q    172 170  96     3.700294162754   125.63663990    91.30489979
 Q    578 172 170     2.951846585002   152.24665748   117.09805119
 Q    579 578 172     1.606378370348    23.94020438   175.60565203
 Q    438 437 429     4.329865288314   143.55929398   113.61341786
 Q    581 438 437     3.056277859997    76.40102718   234.59476370
 Q    582 581 438     1.633602390667    22.27247685    28.33108319
 Q    156 155  55     4.719929134030   141.42227162    62.08264654
 Q    584 156 155     2.866908244886    57.62817672   180.03985252
 Q    585 584 156     1.567561715215    25.20983866   316.52217492
 Q    396 395 329     4.058734064315    99.20187760   182.93680733
 Q    587 396 395     2.722517626382    98.69536224   118.84281948
 Q    588 587 396     1.509061980835    26.32157307   183.91574192
 Q    294 293 217     3.912554631007    85.65580065   338.33216400
 Q    590 294 293     2.947730486380    97.99865243    23.55280554
 Q    591 590 294     1.617013819171    24.47737650   206.10328829

---------------------
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  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4

-------------------------
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  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4

-------------------------------------
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 final087.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    592
Number of basis functions                   ...   2532
Number of shells                            ...   1012
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            ...   2250
   # of shells in Aux-J                     ...    790
   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 (  0.3 sec) Dimension = 1012
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 820
Organizing shell pair data                  ... done (  2.1 sec)
Shell pair information
Total number of shell pairs                 ...    512578
Shell pairs after pre-screening             ...    203677
Total number of primitive shell pairs       ...    720882
Primitive shell pairs kept                  ...    242042
          la=0 lb=0:  53811 shell pairs
          la=1 lb=0:  58544 shell pairs
          la=1 lb=1:  15900 shell pairs
          la=2 lb=0:  30423 shell pairs
          la=2 lb=1:  17163 shell pairs
          la=2 lb=2:   4554 shell pairs
          la=3 lb=0:  11981 shell pairs
          la=3 lb=1:   6944 shell pairs
          la=3 lb=2:   3606 shell pairs
          la=3 lb=3:    751 shell pairs

Calculating one electron integrals          ... done (  1.1 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4293.894768388894 Eh

SHARK setup successfully completed in   6.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 288.0 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       .... 2250
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final087.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  310
 Basis Dimension        Dim             .... 2340
 Nuclear Repulsion      ENuc            ....   4293.8947683889 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.049e-06
Time for diagonalization                   ...    0.908 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.991 sec
Total time needed                          ...    1.979 sec

Time for model grid setup =    1.733 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 (   1.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    309.971181865
     EX              =   -268.348537105
     EC              =    -10.563290360
     EX+EC           =   -278.911827465
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   5.9 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   401603
Total number of batches                      ...     6451
Average number of points per batch           ...       62
Average number of grid points per atom       ...      678
Time for grid setup =    6.046 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                  ...    51230
Total number of batches                      ...     1022
Average number of points per batch           ...       50
Average number of grid points per atom       ...       87
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   111925
Total number of batches                      ...     1918
Average number of points per batch           ...       58
Average number of grid points per atom       ...      189
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   239314
Total number of batches                      ...     3904
Average number of points per batch           ...       61
Average number of grid points per atom       ...      404
UseSFitting                                  ... on

Time for X-Grid setup             =   10.748 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.185 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2454.7015175357   0.000000000000 0.88292179  0.00106730  0.4069387 0.7000
  1  -2456.0991288627  -1.397611326971 0.61651392  0.00075080  0.1570609 0.7000
                               ***Turning on DIIS***
  2  -2456.5427280707  -0.443599207973 0.32106757  0.00062013  0.0388067 0.0000
  3  -2457.3457469355  -0.803018864852 0.54646522  0.00063391  0.0896551 0.0000
  4  -2457.4969451020  -0.151198166505 0.12608634  0.00015752  0.0188352 0.0000
  5  -2457.5018963119  -0.004951209829 0.02961679  0.00004155  0.0044068 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  -2457.50221718  -0.0003208647  0.000184  0.000184  0.005879  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -2457.50226420  -0.0000470225  0.000091  0.000236  0.017923  0.000038
  8  -2457.50226564  -0.0000014374  0.000125  0.000106  0.004548  0.000008
  9  -2457.50227202  -0.0000063852  0.000019  0.000046  0.005748  0.000010
 10  -2457.50227209  -0.0000000677  0.000013  0.000011  0.002399  0.000002
 11  -2457.50227217  -0.0000000759  0.000003  0.000009  0.003963  0.000005
 12  -2457.50227216   0.0000000076  0.000003  0.000003  0.002629  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -54.532958112 Eh
New exchange energy                            =    -54.532774397 Eh
Exchange energy change after final integration =      0.000183715 Eh
Total energy after final integration           =  -2457.502088389 Eh
Final COS-X integration done in                =    62.969 sec

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

Total Energy       :        -2457.50208839 Eh          -66872.03153 eV

Components:
Nuclear Repulsion  :         4293.89476839 Eh          116842.81682 eV
Electronic Energy  :        -6751.39685678 Eh         -183714.84836 eV
One Electron Energy:       -12047.27290551 Eh         -327822.96196 eV
Two Electron Energy:         5295.87604873 Eh          144108.11360 eV
Max COSX asymmetry :            0.00001360 Eh               0.00037 eV

Virial components:
Potential Energy   :        -4740.52121690 Eh         -128996.14035 eV
Kinetic Energy     :         2283.01912851 Eh           62124.10882 eV
Virial Ratio       :            2.07642641


DFT components:
N(Alpha)           :      155.000179181093 electrons
N(Beta)            :      155.000179181093 electrons
N(Total)           :      310.000358362185 electrons
E(X)               :     -217.217280349062 Eh       
E(C)               :      -12.545241182235 Eh       
E(XC)              :     -229.762521531296 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    5.3571e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.5511e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7830e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    9.5223e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6541e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final087.orca.gbw) ****
             **** DENSITY final087.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final087.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final087.orca.gbw) ****
             **** DENSITY final087.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.171035      -521.6704 
   1   2.0000     -19.158568      -521.3311 
   2   2.0000     -19.155748      -521.2544 
   3   2.0000     -19.155506      -521.2478 
   4   2.0000     -19.154760      -521.2275 
   5   2.0000     -19.154703      -521.2260 
   6   2.0000     -19.153986      -521.2064 
   7   2.0000     -19.153223      -521.1857 
   8   2.0000     -19.143577      -520.9232 
   9   2.0000     -19.139352      -520.8083 
  10   2.0000     -19.137580      -520.7600 
  11   2.0000     -19.136267      -520.7243 
  12   2.0000     -19.133127      -520.6389 
  13   2.0000     -19.130010      -520.5540 
  14   2.0000     -19.129421      -520.5380 
  15   2.0000     -19.129251      -520.5334 
  16   2.0000     -19.127402      -520.4831 
  17   2.0000     -19.125275      -520.4252 
  18   2.0000     -19.122572      -520.3516 
  19   2.0000     -19.121605      -520.3253 
  20   2.0000     -19.121224      -520.3150 
  21   2.0000     -19.120456      -520.2941 
  22   2.0000     -19.120163      -520.2861 
  23   2.0000     -19.113573      -520.1068 
  24   2.0000     -19.108324      -519.9639 
  25   2.0000     -19.108115      -519.9582 
  26   2.0000     -19.099880      -519.7342 
  27   2.0000     -19.098946      -519.7087 
  28   2.0000     -10.211507      -277.8692 
  29   2.0000     -10.208640      -277.7912 
  30   2.0000     -10.162447      -276.5342 
  31   2.0000     -10.161896      -276.5192 
  32   2.0000      -1.057974       -28.7889 
  33   2.0000      -1.053262       -28.6607 
  34   2.0000      -1.043599       -28.3978 
  35   2.0000      -1.040034       -28.3008 
  36   2.0000      -1.033467       -28.1221 
  37   2.0000      -1.028662       -27.9913 
  38   2.0000      -1.027623       -27.9630 
  39   2.0000      -1.025960       -27.9178 
  40   2.0000      -1.022002       -27.8101 
  41   2.0000      -1.021830       -27.8054 
  42   2.0000      -1.021351       -27.7924 
  43   2.0000      -1.017821       -27.6963 
  44   2.0000      -1.015693       -27.6384 
  45   2.0000      -1.015257       -27.6265 
  46   2.0000      -1.009268       -27.4636 
  47   2.0000      -1.008687       -27.4478 
  48   2.0000      -1.008579       -27.4448 
  49   2.0000      -1.006574       -27.3903 
  50   2.0000      -1.003529       -27.3074 
  51   2.0000      -0.999210       -27.1899 
  52   2.0000      -0.991215       -26.9723 
  53   2.0000      -0.990151       -26.9434 
  54   2.0000      -0.988443       -26.8969 
  55   2.0000      -0.987441       -26.8696 
  56   2.0000      -0.985198       -26.8086 
  57   2.0000      -0.983932       -26.7742 
  58   2.0000      -0.973086       -26.4790 
  59   2.0000      -0.967384       -26.3239 
  60   2.0000      -0.793859       -21.6020 
  61   2.0000      -0.718980       -19.5644 
  62   2.0000      -0.622661       -16.9435 
  63   2.0000      -0.594750       -16.1840 
  64   2.0000      -0.584013       -15.8918 
  65   2.0000      -0.572496       -15.5784 
  66   2.0000      -0.570730       -15.5303 
  67   2.0000      -0.555839       -15.1251 
  68   2.0000      -0.555422       -15.1138 
  69   2.0000      -0.555106       -15.1052 
  70   2.0000      -0.552663       -15.0387 
  71   2.0000      -0.547174       -14.8894 
  72   2.0000      -0.546094       -14.8600 
  73   2.0000      -0.544327       -14.8119 
  74   2.0000      -0.541542       -14.7361 
  75   2.0000      -0.539211       -14.6727 
  76   2.0000      -0.538389       -14.6503 
  77   2.0000      -0.535306       -14.5664 
  78   2.0000      -0.533969       -14.5300 
  79   2.0000      -0.530295       -14.4301 
  80   2.0000      -0.527734       -14.3604 
  81   2.0000      -0.525367       -14.2960 
  82   2.0000      -0.517450       -14.0805 
  83   2.0000      -0.514341       -13.9959 
  84   2.0000      -0.512369       -13.9423 
  85   2.0000      -0.511344       -13.9144 
  86   2.0000      -0.508902       -13.8479 
  87   2.0000      -0.506217       -13.7749 
  88   2.0000      -0.504239       -13.7210 
  89   2.0000      -0.499542       -13.5932 
  90   2.0000      -0.496540       -13.5116 
  91   2.0000      -0.491553       -13.3758 
  92   2.0000      -0.485579       -13.2133 
  93   2.0000      -0.451553       -12.2874 
  94   2.0000      -0.450597       -12.2614 
  95   2.0000      -0.445887       -12.1332 
  96   2.0000      -0.438655       -11.9364 
  97   2.0000      -0.437203       -11.8969 
  98   2.0000      -0.430754       -11.7214 
  99   2.0000      -0.428190       -11.6516 
 100   2.0000      -0.424530       -11.5520 
 101   2.0000      -0.419484       -11.4147 
 102   2.0000      -0.415461       -11.3053 
 103   2.0000      -0.414464       -11.2782 
 104   2.0000      -0.414065       -11.2673 
 105   2.0000      -0.412220       -11.2171 
 106   2.0000      -0.411132       -11.1875 
 107   2.0000      -0.408328       -11.1112 
 108   2.0000      -0.406910       -11.0726 
 109   2.0000      -0.397060       -10.8046 
 110   2.0000      -0.394457       -10.7337 
 111   2.0000      -0.390350       -10.6220 
 112   2.0000      -0.387404       -10.5418 
 113   2.0000      -0.386476       -10.5165 
 114   2.0000      -0.385275       -10.4839 
 115   2.0000      -0.383474       -10.4348 
 116   2.0000      -0.383200       -10.4274 
 117   2.0000      -0.373308       -10.1582 
 118   2.0000      -0.372621       -10.1395 
 119   2.0000      -0.371564       -10.1108 
 120   2.0000      -0.366939        -9.9849 
 121   2.0000      -0.364583        -9.9208 
 122   2.0000      -0.360165        -9.8006 
 123   2.0000      -0.359739        -9.7890 
 124   2.0000      -0.359274        -9.7763 
 125   2.0000      -0.354231        -9.6391 
 126   2.0000      -0.354042        -9.6340 
 127   2.0000      -0.352383        -9.5888 
 128   2.0000      -0.343483        -9.3467 
 129   2.0000      -0.343262        -9.3406 
 130   2.0000      -0.342218        -9.3122 
 131   2.0000      -0.339895        -9.2490 
 132   2.0000      -0.335571        -9.1314 
 133   2.0000      -0.334252        -9.0955 
 134   2.0000      -0.332061        -9.0358 
 135   2.0000      -0.331460        -9.0195 
 136   2.0000      -0.330760        -9.0005 
 137   2.0000      -0.329377        -8.9628 
 138   2.0000      -0.325342        -8.8530 
 139   2.0000      -0.324749        -8.8369 
 140   2.0000      -0.324539        -8.8312 
 141   2.0000      -0.324066        -8.8183 
 142   2.0000      -0.321947        -8.7606 
 143   2.0000      -0.321158        -8.7392 
 144   2.0000      -0.320591        -8.7237 
 145   2.0000      -0.309897        -8.4327 
 146   2.0000      -0.307173        -8.3586 
 147   2.0000      -0.306676        -8.3451 
 148   2.0000      -0.303057        -8.2466 
 149   2.0000      -0.301034        -8.1916 
 150   2.0000      -0.300565        -8.1788 
 151   2.0000      -0.294261        -8.0072 
 152   2.0000      -0.287286        -7.8174 
 153   2.0000      -0.284876        -7.7519 
 154   2.0000      -0.273231        -7.4350 
 155   0.0000      -0.028604        -0.7784 
 156   0.0000      -0.013570        -0.3692 
 157   0.0000      -0.010879        -0.2960 
 158   0.0000      -0.002080        -0.0566 
 159   0.0000       0.004421         0.1203 
 160   0.0000       0.012073         0.3285 
 161   0.0000       0.014477         0.3939 
 162   0.0000       0.016774         0.4565 
 163   0.0000       0.022054         0.6001 
 164   0.0000       0.028765         0.7827 
 165   0.0000       0.030683         0.8349 
 166   0.0000       0.036369         0.9897 
 167   0.0000       0.038782         1.0553 
 168   0.0000       0.039802         1.0831 
 169   0.0000       0.043086         1.1724 
 170   0.0000       0.045514         1.2385 
 171   0.0000       0.049491         1.3467 
 172   0.0000       0.055757         1.5172 
 173   0.0000       0.061086         1.6622 
 174   0.0000       0.062337         1.6963 
 175   0.0000       0.064686         1.7602 
 176   0.0000       0.069739         1.8977 
 177   0.0000       0.071240         1.9385 
 178   0.0000       0.072365         1.9691 
 179   0.0000       0.074122         2.0170 
 180   0.0000       0.075645         2.0584 
 181   0.0000       0.076245         2.0747 
 182   0.0000       0.080361         2.1867 
 183   0.0000       0.083776         2.2796 
 184   0.0000       0.084855         2.3090 
 185   0.0000       0.088200         2.4000 
 186   0.0000       0.091934         2.5017 
 187   0.0000       0.092567         2.5189 
 188   0.0000       0.096994         2.6394 
 189   0.0000       0.100898         2.7456 
 190   0.0000       0.101182         2.7533 
 191   0.0000       0.103519         2.8169 
 192   0.0000       0.106649         2.9021 
 193   0.0000       0.107854         2.9349 
 194   0.0000       0.108792         2.9604 
 195   0.0000       0.111275         3.0279 
 196   0.0000       0.113274         3.0823 
 197   0.0000       0.114035         3.1030 
 198   0.0000       0.114727         3.1219 
 199   0.0000       0.117711         3.2031 
 200   0.0000       0.119817         3.2604 
 201   0.0000       0.120488         3.2786 
 202   0.0000       0.125935         3.4269 
 203   0.0000       0.126272         3.4360 
 204   0.0000       0.126507         3.4424 
 205   0.0000       0.128267         3.4903 
 206   0.0000       0.130110         3.5405 
 207   0.0000       0.131076         3.5667 
 208   0.0000       0.134139         3.6501 
 209   0.0000       0.135088         3.6759 
 210   0.0000       0.136038         3.7018 
 211   0.0000       0.137628         3.7450 
 212   0.0000       0.140320         3.8183 
 213   0.0000       0.143227         3.8974 
 214   0.0000       0.143670         3.9095 
 215   0.0000       0.144959         3.9445 
 216   0.0000       0.145633         3.9629 
 217   0.0000       0.147982         4.0268 
 218   0.0000       0.148749         4.0477 
 219   0.0000       0.151968         4.1353 
 220   0.0000       0.152198         4.1415 
 221   0.0000       0.153331         4.1723 
 222   0.0000       0.154650         4.2082 
 223   0.0000       0.157766         4.2930 
 224   0.0000       0.159361         4.3364 
 225   0.0000       0.159961         4.3528 
 226   0.0000       0.161265         4.3883 
 227   0.0000       0.164007         4.4629 
 228   0.0000       0.165390         4.5005 
 229   0.0000       0.168199         4.5769 
 230   0.0000       0.168618         4.5883 
 231   0.0000       0.172072         4.6823 
 232   0.0000       0.172741         4.7005 
 233   0.0000       0.173284         4.7153 
 234   0.0000       0.174254         4.7417 
 235   0.0000       0.175084         4.7643 
 236   0.0000       0.177423         4.8279 
 237   0.0000       0.179806         4.8928 
 238   0.0000       0.182021         4.9530 
 239   0.0000       0.183638         4.9970 
 240   0.0000       0.185625         5.0511 
 241   0.0000       0.187115         5.0916 
 242   0.0000       0.188338         5.1249 
 243   0.0000       0.190075         5.1722 
 244   0.0000       0.190451         5.1824 
 245   0.0000       0.193249         5.2586 
 246   0.0000       0.194280         5.2866 
 247   0.0000       0.195579         5.3220 
 248   0.0000       0.195915         5.3311 
 249   0.0000       0.198595         5.4040 
 250   0.0000       0.201031         5.4703 
 251   0.0000       0.201723         5.4892 
 252   0.0000       0.203485         5.5371 
 253   0.0000       0.204923         5.5762 
 254   0.0000       0.206640         5.6230 
 255   0.0000       0.208501         5.6736 
 256   0.0000       0.209375         5.6974 
 257   0.0000       0.210676         5.7328 
 258   0.0000       0.214602         5.8396 
 259   0.0000       0.216014         5.8780 
 260   0.0000       0.216085         5.8800 
 261   0.0000       0.217543         5.9196 
 262   0.0000       0.218722         5.9517 
 263   0.0000       0.220578         6.0022 
 264   0.0000       0.221313         6.0222 
 265   0.0000       0.221761         6.0344 
 266   0.0000       0.224109         6.0983 
 267   0.0000       0.226845         6.1728 
 268   0.0000       0.229282         6.2391 
 269   0.0000       0.230398         6.2694 
 270   0.0000       0.233014         6.3406 
 271   0.0000       0.233659         6.3582 
 272   0.0000       0.234881         6.3914 
 273   0.0000       0.236403         6.4329 
 274   0.0000       0.238511         6.4902 
 275   0.0000       0.239642         6.5210 
 276   0.0000       0.240457         6.5432 
 277   0.0000       0.244762         6.6603 
 278   0.0000       0.246361         6.7038 
 279   0.0000       0.247615         6.7379 
 280   0.0000       0.249189         6.7808 
 281   0.0000       0.249959         6.8017 
 282   0.0000       0.252748         6.8776 
 283   0.0000       0.253985         6.9113 
 284   0.0000       0.255587         6.9549 
 285   0.0000       0.257005         6.9934 
 286   0.0000       0.257512         7.0073 
 287   0.0000       0.259832         7.0704 
 288   0.0000       0.262993         7.1564 
 289   0.0000       0.263779         7.1778 
 290   0.0000       0.264208         7.1895 
 291   0.0000       0.266704         7.2574 
 292   0.0000       0.268539         7.3073 
 293   0.0000       0.269546         7.3347 
 294   0.0000       0.271801         7.3961 
 295   0.0000       0.272967         7.4278 
 296   0.0000       0.274605         7.4724 
 297   0.0000       0.276895         7.5347 
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 1191   0.0000       2.498755        67.9946 
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 1193   0.0000       2.503866        68.1337 
 1194   0.0000       2.507640        68.2364 
 1195   0.0000       2.511921        68.3528 
 1196   0.0000       2.517861        68.5145 
 1197   0.0000       2.519264        68.5527 
 1198   0.0000       2.523865        68.6779 
 1199   0.0000       2.527263        68.7703 
 1200   0.0000       2.532090        68.9017 
 1201   0.0000       2.535922        69.0060 
 1202   0.0000       2.542064        69.1731 
 1203   0.0000       2.546712        69.2996 
 1204   0.0000       2.547720        69.3270 
 1205   0.0000       2.552551        69.4584 
 1206   0.0000       2.556477        69.5653 
 1207   0.0000       2.559748        69.6543 
 1208   0.0000       2.562737        69.7356 
 1209   0.0000       2.563730        69.7626 
 1210   0.0000       2.565903        69.8218 
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 1214   0.0000       2.580938        70.2309 
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 1219   0.0000       2.607037        70.9411 
 1220   0.0000       2.608285        70.9750 
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 1222   0.0000       2.616303        71.1932 
 1223   0.0000       2.620486        71.3071 
 1224   0.0000       2.631129        71.5967 
 1225   0.0000       2.633078        71.6497 
 1226   0.0000       2.634876        71.6986 
 1227   0.0000       2.640815        71.8602 
 1228   0.0000       2.644145        71.9509 
 1229   0.0000       2.651890        72.1616 
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 1267   0.0000       2.968632        80.7806 
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 1566   0.0000       4.093850       111.3993 
 1567   0.0000       4.095512       111.4445 
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 1576   0.0000       4.117766       112.0501 
 1577   0.0000       4.118655       112.0743 
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 1587   0.0000       4.146959       112.8445 
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 1591   0.0000       4.156338       113.0997 
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 1596   0.0000       4.167557       113.4050 
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 1606   0.0000       4.195438       114.1637 
 1607   0.0000       4.196824       114.2014 
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 1628   0.0000       4.266952       116.1097 
 1629   0.0000       4.269647       116.1830 
 1630   0.0000       4.271034       116.2208 
 1631   0.0000       4.276286       116.3637 
 1632   0.0000       4.280708       116.4840 
 1633   0.0000       4.282367       116.5291 
 1634   0.0000       4.287264       116.6624 
 1635   0.0000       4.292484       116.8044 
 1636   0.0000       4.293441       116.8305 
 1637   0.0000       4.295751       116.8933 
 1638   0.0000       4.305191       117.1502 
 1639   0.0000       4.308363       117.2365 
 1640   0.0000       4.312444       117.3476 
 1641   0.0000       4.319262       117.5331 
 1642   0.0000       4.321019       117.5809 
 1643   0.0000       4.325826       117.7117 
 1644   0.0000       4.330104       117.8281 
 1645   0.0000       4.330877       117.8492 
 1646   0.0000       4.333735       117.9269 
 1647   0.0000       4.339228       118.0764 
 1648   0.0000       4.345729       118.2533 
 1649   0.0000       4.350227       118.3757 
 1650   0.0000       4.352591       118.4400 
 1651   0.0000       4.357025       118.5607 
 1652   0.0000       4.361518       118.6829 
 1653   0.0000       4.364521       118.7647 
 1654   0.0000       4.375218       119.0557 
 1655   0.0000       4.382091       119.2428 
 1656   0.0000       4.384380       119.3050 
 1657   0.0000       4.387186       119.3814 
 1658   0.0000       4.393701       119.5587 
 1659   0.0000       4.399170       119.7075 
 1660   0.0000       4.400621       119.7470 
 1661   0.0000       4.406733       119.9133 
 1662   0.0000       4.407252       119.9274 
 1663   0.0000       4.415628       120.1554 
 1664   0.0000       4.418800       120.2417 
 1665   0.0000       4.421838       120.3243 
 1666   0.0000       4.426642       120.4550 
 1667   0.0000       4.435234       120.6889 
 1668   0.0000       4.437885       120.7610 
 1669   0.0000       4.442748       120.8933 
 1670   0.0000       4.442988       120.8999 
 1671   0.0000       4.447327       121.0179 
 1672   0.0000       4.453297       121.1804 
 1673   0.0000       4.460426       121.3743 
 1674   0.0000       4.462880       121.4412 
 1675   0.0000       4.467724       121.5729 
 1676   0.0000       4.478156       121.8568 
 1677   0.0000       4.484659       122.0338 
 1678   0.0000       4.490164       122.1836 
 1679   0.0000       4.493450       122.2730 
 1680   0.0000       4.501087       122.4808 
 1681   0.0000       4.509966       122.7224 
 1682   0.0000       4.519556       122.9834 
 1683   0.0000       4.525117       123.1347 
 1684   0.0000       4.528866       123.2367 
 1685   0.0000       4.535954       123.4296 
 1686   0.0000       4.543780       123.6425 
 1687   0.0000       4.549637       123.8019 
 1688   0.0000       4.556059       123.9767 
 1689   0.0000       4.564528       124.2071 
 1690   0.0000       4.570193       124.3613 
 1691   0.0000       4.582802       124.7044 
 1692   0.0000       4.583294       124.7178 
 1693   0.0000       4.585383       124.7746 
 1694   0.0000       4.592514       124.9687 
 1695   0.0000       4.599361       125.1550 
 1696   0.0000       4.603060       125.2556 
 1697   0.0000       4.605242       125.3150 
 1698   0.0000       4.611571       125.4872 
 1699   0.0000       4.617952       125.6609 
 1700   0.0000       4.619558       125.7046 
 1701   0.0000       4.624469       125.8382 
 1702   0.0000       4.628492       125.9477 
 1703   0.0000       4.632759       126.0638 
 1704   0.0000       4.635702       126.1439 
 1705   0.0000       4.641134       126.2917 
 1706   0.0000       4.650581       126.5487 
 1707   0.0000       4.655928       126.6942 
 1708   0.0000       4.662387       126.8700 
 1709   0.0000       4.676060       127.2421 
 1710   0.0000       4.677628       127.2847 
 1711   0.0000       4.678190       127.3000 
 1712   0.0000       4.682744       127.4239 
 1713   0.0000       4.685507       127.4991 
 1714   0.0000       4.689742       127.6144 
 1715   0.0000       4.691162       127.6530 
 1716   0.0000       4.696818       127.8069 
 1717   0.0000       4.698632       127.8563 
 1718   0.0000       4.702583       127.9638 
 1719   0.0000       4.704257       128.0093 
 1720   0.0000       4.714666       128.2926 
 1721   0.0000       4.719614       128.4272 
 1722   0.0000       4.722068       128.4940 
 1723   0.0000       4.728167       128.6600 
 1724   0.0000       4.730237       128.7163 
 1725   0.0000       4.735385       128.8564 
 1726   0.0000       4.737665       128.9184 
 1727   0.0000       4.739989       128.9817 
 1728   0.0000       4.743853       129.0868 
 1729   0.0000       4.744524       129.1051 
 1730   0.0000       4.749634       129.2441 
 1731   0.0000       4.752265       129.3157 
 1732   0.0000       4.755332       129.3992 
 1733   0.0000       4.758036       129.4727 
 1734   0.0000       4.761087       129.5558 
 1735   0.0000       4.764389       129.6456 
 1736   0.0000       4.765598       129.6785 
 1737   0.0000       4.766481       129.7026 
 1738   0.0000       4.771042       129.8266 
 1739   0.0000       4.773520       129.8941 
 1740   0.0000       4.775950       129.9602 
 1741   0.0000       4.778356       130.0257 
 1742   0.0000       4.784774       130.2003 
 1743   0.0000       4.786886       130.2578 
 1744   0.0000       4.789705       130.3345 
 1745   0.0000       4.792335       130.4061 
 1746   0.0000       4.794095       130.4540 
 1747   0.0000       4.794861       130.4748 
 1748   0.0000       4.801353       130.6515 
 1749   0.0000       4.802095       130.6716 
 1750   0.0000       4.805960       130.7768 
 1751   0.0000       4.809485       130.8727 
 1752   0.0000       4.811004       130.9141 
 1753   0.0000       4.816283       131.0577 
 1754   0.0000       4.818488       131.1177 
 1755   0.0000       4.820417       131.1702 
 1756   0.0000       4.824215       131.2736 
 1757   0.0000       4.825443       131.3070 
 1758   0.0000       4.830667       131.4491 
 1759   0.0000       4.831871       131.4819 
 1760   0.0000       4.837145       131.6254 
 1761   0.0000       4.839488       131.6892 
 1762   0.0000       4.845285       131.8469 
 1763   0.0000       4.846584       131.8823 
 1764   0.0000       4.848359       131.9306 
 1765   0.0000       4.849856       131.9713 
 1766   0.0000       4.854444       132.0961 
 1767   0.0000       4.858032       132.1938 
 1768   0.0000       4.860670       132.2656 
 1769   0.0000       4.861123       132.2779 
 1770   0.0000       4.862890       132.3260 
 1771   0.0000       4.866016       132.4110 
 1772   0.0000       4.870043       132.5206 
 1773   0.0000       4.873417       132.6124 
 1774   0.0000       4.876479       132.6958 
 1775   0.0000       4.879225       132.7705 
 1776   0.0000       4.884259       132.9074 
 1777   0.0000       4.888484       133.0224 
 1778   0.0000       4.890497       133.0772 
 1779   0.0000       4.893705       133.1645 
 1780   0.0000       4.897471       133.2670 
 1781   0.0000       4.898441       133.2933 
 1782   0.0000       4.899882       133.3326 
 1783   0.0000       4.904612       133.4613 
 1784   0.0000       4.907734       133.5462 
 1785   0.0000       4.910054       133.6094 
 1786   0.0000       4.916309       133.7796 
 1787   0.0000       4.919556       133.8679 
 1788   0.0000       4.921332       133.9163 
 1789   0.0000       4.926179       134.0481 
 1790   0.0000       4.928982       134.1244 
 1791   0.0000       4.933009       134.2340 
 1792   0.0000       4.938659       134.3877 
 1793   0.0000       4.941524       134.4657 
 1794   0.0000       4.950011       134.6966 
 1795   0.0000       4.951094       134.7261 
 1796   0.0000       4.954432       134.8169 
 1797   0.0000       4.958144       134.9180 
 1798   0.0000       4.966064       135.1335 
 1799   0.0000       4.969758       135.2340 
 1800   0.0000       4.972667       135.3132 
 1801   0.0000       4.977828       135.4536 
 1802   0.0000       4.979036       135.4864 
 1803   0.0000       4.983345       135.6037 
 1804   0.0000       4.987298       135.7113 
 1805   0.0000       4.997970       136.0017 
 1806   0.0000       5.000429       136.0686 
 1807   0.0000       5.003641       136.1560 
 1808   0.0000       5.005472       136.2058 
 1809   0.0000       5.010826       136.3515 
 1810   0.0000       5.016000       136.4923 
 1811   0.0000       5.016807       136.5143 
 1812   0.0000       5.022195       136.6609 
 1813   0.0000       5.025373       136.7474 
 1814   0.0000       5.032548       136.9426 
 1815   0.0000       5.036940       137.0621 
 1816   0.0000       5.040056       137.1469 
 1817   0.0000       5.046287       137.3164 
 1818   0.0000       5.051742       137.4649 
 1819   0.0000       5.060182       137.6945 
 1820   0.0000       5.062013       137.7444 
 1821   0.0000       5.066539       137.8675 
 1822   0.0000       5.070939       137.9873 
 1823   0.0000       5.072703       138.0353 
 1824   0.0000       5.075127       138.1012 
 1825   0.0000       5.078031       138.1802 
 1826   0.0000       5.083245       138.3221 
 1827   0.0000       5.085984       138.3966 
 1828   0.0000       5.088172       138.4562 
 1829   0.0000       5.093619       138.6044 
 1830   0.0000       5.097656       138.7143 
 1831   0.0000       5.105595       138.9303 
 1832   0.0000       5.111745       139.0976 
 1833   0.0000       5.112756       139.1252 
 1834   0.0000       5.115240       139.1928 
 1835   0.0000       5.124248       139.4379 
 1836   0.0000       5.127167       139.5173 
 1837   0.0000       5.129098       139.5699 
 1838   0.0000       5.134959       139.7293 
 1839   0.0000       5.142345       139.9303 
 1840   0.0000       5.151596       140.1820 
 1841   0.0000       5.159433       140.3953 
 1842   0.0000       5.159969       140.4099 
 1843   0.0000       5.168257       140.6354 
 1844   0.0000       5.173930       140.7898 
 1845   0.0000       5.182021       141.0100 
 1846   0.0000       5.187169       141.1501 
 1847   0.0000       5.187626       141.1625 
 1848   0.0000       5.190006       141.2272 
 1849   0.0000       5.193510       141.3226 
 1850   0.0000       5.197648       141.4352 
 1851   0.0000       5.208916       141.7418 
 1852   0.0000       5.229534       142.3028 
 1853   0.0000       5.235970       142.4780 
 1854   0.0000       5.254081       142.9708 
 1855   0.0000       5.258617       143.0943 
 1856   0.0000       5.260879       143.1558 
 1857   0.0000       5.269205       143.3824 
 1858   0.0000       5.283669       143.7760 
 1859   0.0000       5.290065       143.9500 
 1860   0.0000       5.293606       144.0463 
 1861   0.0000       5.297595       144.1549 
 1862   0.0000       5.316797       144.6774 
 1863   0.0000       5.318633       144.7274 
 1864   0.0000       5.324254       144.8803 
 1865   0.0000       5.325818       144.9229 
 1866   0.0000       5.337650       145.2448 
 1867   0.0000       5.342154       145.3674 
 1868   0.0000       5.346867       145.4957 
 1869   0.0000       5.353603       145.6789 
 1870   0.0000       5.365180       145.9940 
 1871   0.0000       5.370933       146.1505 
 1872   0.0000       5.373532       146.2212 
 1873   0.0000       5.377415       146.3269 
 1874   0.0000       5.380708       146.4165 
 1875   0.0000       5.392787       146.7452 
 1876   0.0000       5.399888       146.9384 
 1877   0.0000       5.407262       147.1391 
 1878   0.0000       5.410551       147.2286 
 1879   0.0000       5.417051       147.4055 
 1880   0.0000       5.432299       147.8204 
 1881   0.0000       5.439450       148.0150 
 1882   0.0000       5.447880       148.2444 
 1883   0.0000       5.460184       148.5792 
 1884   0.0000       5.465528       148.7246 
 1885   0.0000       5.474392       148.9658 
 1886   0.0000       5.476384       149.0200 
 1887   0.0000       5.481703       149.1647 
 1888   0.0000       5.497132       149.5846 
 1889   0.0000       5.514739       150.0637 
 1890   0.0000       5.521207       150.2397 
 1891   0.0000       5.543405       150.8437 
 1892   0.0000       5.547576       150.9572 
 1893   0.0000       5.551396       151.0612 
 1894   0.0000       5.564861       151.4276 
 1895   0.0000       5.580657       151.8574 
 1896   0.0000       5.585953       152.0015 
 1897   0.0000       5.602196       152.4435 
 1898   0.0000       5.621395       152.9659 
 1899   0.0000       5.632578       153.2702 
 1900   0.0000       5.636357       153.3731 
 1901   0.0000       5.645350       153.6178 
 1902   0.0000       5.651249       153.7783 
 1903   0.0000       5.658827       153.9845 
 1904   0.0000       5.665942       154.1781 
 1905   0.0000       5.679616       154.5502 
 1906   0.0000       5.689585       154.8215 
 1907   0.0000       5.705340       155.2502 
 1908   0.0000       5.706706       155.2874 
 1909   0.0000       5.718485       155.6079 
 1910   0.0000       5.723111       155.7338 
 1911   0.0000       5.726763       155.8331 
 1912   0.0000       5.735773       156.0783 
 1913   0.0000       5.742905       156.2724 
 1914   0.0000       5.746863       156.3801 
 1915   0.0000       5.758205       156.6887 
 1916   0.0000       5.771692       157.0557 
 1917   0.0000       5.781026       157.3097 
 1918   0.0000       5.787422       157.4838 
 1919   0.0000       5.792758       157.6290 
 1920   0.0000       5.820339       158.3795 
 1921   0.0000       5.825409       158.5174 
 1922   0.0000       5.837248       158.8396 
 1923   0.0000       5.852234       159.2474 
 1924   0.0000       5.852759       159.2617 
 1925   0.0000       5.865831       159.6174 
 1926   0.0000       5.874695       159.8586 
 1927   0.0000       5.882084       160.0596 
 1928   0.0000       5.884527       160.1261 
 1929   0.0000       5.888792       160.2422 
 1930   0.0000       5.902588       160.6176 
 1931   0.0000       5.918665       161.0551 
 1932   0.0000       5.923272       161.1804 
 1933   0.0000       5.945653       161.7894 
 1934   0.0000       5.950282       161.9154 
 1935   0.0000       5.967084       162.3726 
 1936   0.0000       5.975250       162.5948 
 1937   0.0000       5.979525       162.7112 
 1938   0.0000       5.987680       162.9331 
 1939   0.0000       5.999934       163.2665 
 1940   0.0000       6.005732       163.4243 
 1941   0.0000       6.014825       163.6717 
 1942   0.0000       6.018824       163.7805 
 1943   0.0000       6.020857       163.8359 
 1944   0.0000       6.026346       163.9852 
 1945   0.0000       6.035885       164.2448 
 1946   0.0000       6.038456       164.3147 
 1947   0.0000       6.040778       164.3779 
 1948   0.0000       6.042241       164.4177 
 1949   0.0000       6.044822       164.4880 
 1950   0.0000       6.050948       164.6547 
 1951   0.0000       6.053175       164.7153 
 1952   0.0000       6.055811       164.7870 
 1953   0.0000       6.058632       164.8638 
 1954   0.0000       6.061297       164.9363 
 1955   0.0000       6.063128       164.9861 
 1956   0.0000       6.068055       165.1202 
 1957   0.0000       6.077872       165.3873 
 1958   0.0000       6.085386       165.5918 
 1959   0.0000       6.088991       165.6899 
 1960   0.0000       6.093043       165.8001 
 1961   0.0000       6.096236       165.8870 
 1962   0.0000       6.103057       166.0726 
 1963   0.0000       6.107024       166.1806 
 1964   0.0000       6.113599       166.3595 
 1965   0.0000       6.115047       166.3989 
 1966   0.0000       6.115674       166.4160 
 1967   0.0000       6.120861       166.5571 
 1968   0.0000       6.125297       166.6778 
 1969   0.0000       6.130008       166.8060 
 1970   0.0000       6.135322       166.9506 
 1971   0.0000       6.136669       166.9872 
 1972   0.0000       6.145247       167.2207 
 1973   0.0000       6.149340       167.3320 
 1974   0.0000       6.151172       167.3819 
 1975   0.0000       6.155307       167.4944 
 1976   0.0000       6.157039       167.5416 
 1977   0.0000       6.165974       167.7847 
 1978   0.0000       6.169509       167.8809 
 1979   0.0000       6.179857       168.1624 
 1980   0.0000       6.183248       168.2547 
 1981   0.0000       6.185008       168.3026 
 1982   0.0000       6.191858       168.4890 
 1983   0.0000       6.199023       168.6840 
 1984   0.0000       6.207910       168.9258 
 1985   0.0000       6.216693       169.1648 
 1986   0.0000       6.223565       169.3518 
 1987   0.0000       6.225115       169.3940 
 1988   0.0000       6.236233       169.6965 
 1989   0.0000       6.253675       170.1711 
 1990   0.0000       6.261445       170.3826 
 1991   0.0000       6.264042       170.4532 
 1992   0.0000       6.265072       170.4813 
 1993   0.0000       6.266320       170.5152 
 1994   0.0000       6.276362       170.7885 
 1995   0.0000       6.279363       170.8702 
 1996   0.0000       6.290294       171.1676 
 1997   0.0000       6.301038       171.4599 
 1998   0.0000       6.317924       171.9195 
 1999   0.0000       6.318406       171.9326 
 2000   0.0000       6.326980       172.1659 
 2001   0.0000       6.334139       172.3607 
 2002   0.0000       6.342141       172.5784 
 2003   0.0000       6.344717       172.6485 
 2004   0.0000       6.350558       172.8075 
 2005   0.0000       6.361775       173.1127 
 2006   0.0000       6.372412       173.4021 
 2007   0.0000       6.373196       173.4235 
 2008   0.0000       6.387233       173.8054 
 2009   0.0000       6.394253       173.9965 
 2010   0.0000       6.402271       174.2147 
 2011   0.0000       6.403175       174.2393 
 2012   0.0000       6.425020       174.8337 
 2013   0.0000       6.427080       174.8897 
 2014   0.0000       6.440899       175.2658 
 2015   0.0000       6.447365       175.4417 
 2016   0.0000       6.450131       175.5170 
 2017   0.0000       6.466065       175.9506 
 2018   0.0000       6.480211       176.3355 
 2019   0.0000       6.487892       176.5445 
 2020   0.0000       6.500619       176.8908 
 2021   0.0000       6.505814       177.0322 
 2022   0.0000       6.514086       177.2573 
 2023   0.0000       6.517363       177.3465 
 2024   0.0000       6.523373       177.5100 
 2025   0.0000       6.529408       177.6742 
 2026   0.0000       6.532314       177.7533 
 2027   0.0000       6.540953       177.9884 
 2028   0.0000       6.547448       178.1651 
 2029   0.0000       6.548420       178.1916 
 2030   0.0000       6.550174       178.2393 
 2031   0.0000       6.555079       178.3728 
 2032   0.0000       6.557402       178.4360 
 2033   0.0000       6.565256       178.6497 
 2034   0.0000       6.569839       178.7744 
 2035   0.0000       6.570466       178.7915 
 2036   0.0000       6.572788       178.8546 
 2037   0.0000       6.575561       178.9301 
 2038   0.0000       6.576420       178.9535 
 2039   0.0000       6.578778       179.0177 
 2040   0.0000       6.581425       179.0897 
 2041   0.0000       6.585598       179.2032 
 2042   0.0000       6.589353       179.3054 
 2043   0.0000       6.591767       179.3711 
 2044   0.0000       6.594132       179.4354 
 2045   0.0000       6.597916       179.5384 
 2046   0.0000       6.599213       179.5737 
 2047   0.0000       6.601606       179.6388 
 2048   0.0000       6.602979       179.6762 
 2049   0.0000       6.604806       179.7259 
 2050   0.0000       6.606384       179.7688 
 2051   0.0000       6.608283       179.8205 
 2052   0.0000       6.609122       179.8433 
 2053   0.0000       6.610985       179.8940 
 2054   0.0000       6.614370       179.9862 
 2055   0.0000       6.617981       180.0844 
 2056   0.0000       6.619252       180.1190 
 2057   0.0000       6.620782       180.1606 
 2058   0.0000       6.621820       180.1889 
 2059   0.0000       6.623261       180.2281 
 2060   0.0000       6.625922       180.3005 
 2061   0.0000       6.628324       180.3659 
 2062   0.0000       6.631921       180.4637 
 2063   0.0000       6.632963       180.4921 
 2064   0.0000       6.634060       180.5220 
 2065   0.0000       6.638154       180.6333 
 2066   0.0000       6.640739       180.7037 
 2067   0.0000       6.642127       180.7415 
 2068   0.0000       6.644131       180.7960 
 2069   0.0000       6.647363       180.8840 
 2070   0.0000       6.649483       180.9416 
 2071   0.0000       6.652012       181.0104 
 2072   0.0000       6.656053       181.1204 
 2073   0.0000       6.658428       181.1850 
 2074   0.0000       6.659551       181.2156 
 2075   0.0000       6.662582       181.2981 
 2076   0.0000       6.665832       181.3865 
 2077   0.0000       6.668564       181.4609 
 2078   0.0000       6.669677       181.4911 
 2079   0.0000       6.673116       181.5847 
 2080   0.0000       6.679287       181.7526 
 2081   0.0000       6.682614       181.8432 
 2082   0.0000       6.683277       181.8612 
 2083   0.0000       6.685321       181.9168 
 2084   0.0000       6.689210       182.0227 
 2085   0.0000       6.693688       182.1445 
 2086   0.0000       6.694569       182.1685 
 2087   0.0000       6.697824       182.2571 
 2088   0.0000       6.699193       182.2943 
 2089   0.0000       6.701476       182.3564 
 2090   0.0000       6.703897       182.4223 
 2091   0.0000       6.706990       182.5065 
 2092   0.0000       6.708793       182.5555 
 2093   0.0000       6.711024       182.6162 
 2094   0.0000       6.714530       182.7116 
 2095   0.0000       6.716878       182.7755 
 2096   0.0000       6.718795       182.8277 
 2097   0.0000       6.719781       182.8545 
 2098   0.0000       6.721995       182.9148 
 2099   0.0000       6.723799       182.9639 
 2100   0.0000       6.726571       183.0393 
 2101   0.0000       6.728261       183.0853 
 2102   0.0000       6.731435       183.1717 
 2103   0.0000       6.732099       183.1897 
 2104   0.0000       6.736143       183.2998 
 2105   0.0000       6.738823       183.3727 
 2106   0.0000       6.740095       183.4073 
 2107   0.0000       6.740755       183.4253 
 2108   0.0000       6.742678       183.4776 
 2109   0.0000       6.748085       183.6247 
 2110   0.0000       6.750097       183.6795 
 2111   0.0000       6.750299       183.6850 
 2112   0.0000       6.753939       183.7840 
 2113   0.0000       6.758090       183.8970 
 2114   0.0000       6.761213       183.9819 
 2115   0.0000       6.762098       184.0060 
 2116   0.0000       6.765161       184.0894 
 2117   0.0000       6.769027       184.1946 
 2118   0.0000       6.770924       184.2462 
 2119   0.0000       6.773362       184.3126 
 2120   0.0000       6.779452       184.4783 
 2121   0.0000       6.781980       184.5470 
 2122   0.0000       6.784196       184.6074 
 2123   0.0000       6.787714       184.7031 
 2124   0.0000       6.790677       184.7837 
 2125   0.0000       6.792396       184.8305 
 2126   0.0000       6.794010       184.8744 
 2127   0.0000       6.797882       184.9798 
 2128   0.0000       6.799639       185.0276 
 2129   0.0000       6.803082       185.1213 
 2130   0.0000       6.804528       185.1606 
 2131   0.0000       6.806721       185.2203 
 2132   0.0000       6.808891       185.2793 
 2133   0.0000       6.810162       185.3139 
 2134   0.0000       6.812949       185.3898 
 2135   0.0000       6.813381       185.4015 
 2136   0.0000       6.814525       185.4327 
 2137   0.0000       6.816687       185.4915 
 2138   0.0000       6.820231       185.5879 
 2139   0.0000       6.821216       185.6147 
 2140   0.0000       6.823079       185.6654 
 2141   0.0000       6.829821       185.8489 
 2142   0.0000       6.836948       186.0428 
 2143   0.0000       6.837725       186.0640 
 2144   0.0000       6.839106       186.1015 
 2145   0.0000       6.840885       186.1500 
 2146   0.0000       6.845986       186.2888 
 2147   0.0000       6.849101       186.3735 
 2148   0.0000       6.851378       186.4355 
 2149   0.0000       6.852025       186.4531 
 2150   0.0000       6.853774       186.5007 
 2151   0.0000       6.855921       186.5591 
 2152   0.0000       6.859246       186.6496 
 2153   0.0000       6.860625       186.6871 
 2154   0.0000       6.862738       186.7446 
 2155   0.0000       6.864605       186.7954 
 2156   0.0000       6.870859       186.9656 
 2157   0.0000       6.874791       187.0726 
 2158   0.0000       6.876870       187.1291 
 2159   0.0000       6.879953       187.2130 
 2160   0.0000       6.884309       187.3316 
 2161   0.0000       6.886180       187.3825 
 2162   0.0000       6.890036       187.4874 
 2163   0.0000       6.891883       187.5377 
 2164   0.0000       6.897918       187.7019 
 2165   0.0000       6.901457       187.7982 
 2166   0.0000       6.908172       187.9809 
 2167   0.0000       6.910095       188.0332 
 2168   0.0000       6.912266       188.0923 
 2169   0.0000       6.916287       188.2017 
 2170   0.0000       6.920899       188.3272 
 2171   0.0000       6.929447       188.5598 
 2172   0.0000       6.930799       188.5966 
 2173   0.0000       6.939821       188.8421 
 2174   0.0000       6.943228       188.9348 
 2175   0.0000       6.945988       189.0100 
 2176   0.0000       6.952176       189.1783 
 2177   0.0000       6.954851       189.2511 
 2178   0.0000       6.961041       189.4196 
 2179   0.0000       6.964700       189.5191 
 2180   0.0000       6.967244       189.5884 
 2181   0.0000       6.971820       189.7129 
 2182   0.0000       6.977756       189.8744 
 2183   0.0000       6.983073       190.0191 
 2184   0.0000       6.990419       190.2190 
 2185   0.0000       6.991551       190.2498 
 2186   0.0000       6.998405       190.4363 
 2187   0.0000       7.001574       190.5225 
 2188   0.0000       7.004307       190.5969 
 2189   0.0000       7.017493       190.9557 
 2190   0.0000       7.029372       191.2789 
 2191   0.0000       7.033975       191.4042 
 2192   0.0000       7.040290       191.5760 
 2193   0.0000       7.042130       191.6261 
 2194   0.0000       7.048008       191.7860 
 2195   0.0000       7.055067       191.9781 
 2196   0.0000       7.056787       192.0249 
 2197   0.0000       7.062676       192.1852 
 2198   0.0000       7.081991       192.7108 
 2199   0.0000       7.084055       192.7669 
 2200   0.0000       7.091949       192.9817 
 2201   0.0000       7.103203       193.2880 
 2202   0.0000       7.111566       193.5156 
 2203   0.0000       7.117852       193.6866 
 2204   0.0000       7.122203       193.8050 
 2205   0.0000       7.125661       193.8991 
 2206   0.0000       7.128303       193.9710 
 2207   0.0000       7.141241       194.3231 
 2208   0.0000       7.147574       194.4954 
 2209   0.0000       7.159129       194.8098 
 2210   0.0000       7.165762       194.9903 
 2211   0.0000       7.166627       195.0138 
 2212   0.0000       7.171332       195.1419 
 2213   0.0000       7.192245       195.7109 
 2214   0.0000       7.219675       196.4573 
 2215   0.0000       7.234055       196.8487 
 2216   0.0000       7.239138       196.9870 
 2217   0.0000       7.244146       197.1232 
 2218   0.0000       7.252870       197.3606 
 2219   0.0000       7.263569       197.6518 
 2220   0.0000       7.268515       197.7864 
 2221   0.0000       7.272320       197.8899 
 2222   0.0000       7.288881       198.3405 
 2223   0.0000       7.293371       198.4627 
 2224   0.0000       7.297705       198.5807 
 2225   0.0000       7.298534       198.6032 
 2226   0.0000       7.312874       198.9934 
 2227   0.0000       7.319528       199.1745 
 2228   0.0000       7.323684       199.2876 
 2229   0.0000       7.325522       199.3376 
 2230   0.0000       7.330381       199.4698 
 2231   0.0000       7.333138       199.5448 
 2232   0.0000       7.343982       199.8399 
 2233   0.0000       7.346253       199.9017 
 2234   0.0000       7.349573       199.9921 
 2235   0.0000       7.355168       200.1443 
 2236   0.0000       7.358641       200.2388 
 2237   0.0000       7.365075       200.4139 
 2238   0.0000       7.373038       200.6306 
 2239   0.0000       7.377677       200.7568 
 2240   0.0000       7.380888       200.8442 
 2241   0.0000       7.384773       200.9499 
 2242   0.0000       7.386086       200.9856 
 2243   0.0000       7.391548       201.1342 
 2244   0.0000       7.396386       201.2659 
 2245   0.0000       7.400155       201.3685 
 2246   0.0000       7.401613       201.4081 
 2247   0.0000       7.403385       201.4564 
 2248   0.0000       7.406955       201.5535 
 2249   0.0000       7.416397       201.8104 
 2250   0.0000       7.421475       201.9486 
 2251   0.0000       7.422683       201.9815 
 2252   0.0000       7.427941       202.1246 
 2253   0.0000       7.431860       202.2312 
 2254   0.0000       7.445525       202.6030 
 2255   0.0000       7.454011       202.8340 
 2256   0.0000       7.457901       202.9398 
 2257   0.0000       7.463637       203.0959 
 2258   0.0000       7.469812       203.2639 
 2259   0.0000       7.476356       203.4420 
 2260   0.0000       7.478754       203.5072 
 2261   0.0000       7.487599       203.7479 
 2262   0.0000       7.491984       203.8673 
 2263   0.0000       7.492342       203.8770 
 2264   0.0000       7.515000       204.4935 
 2265   0.0000       7.516296       204.5288 
 2266   0.0000       7.530508       204.9155 
 2267   0.0000       7.536425       205.0766 
 2268   0.0000       7.537849       205.1153 
 2269   0.0000       7.543876       205.2793 
 2270   0.0000       7.563772       205.8207 
 2271   0.0000       7.581295       206.2975 
 2272   0.0000       7.586511       206.4395 
 2273   0.0000       7.586723       206.4452 
 2274   0.0000       7.624316       207.4682 
 2275   0.0000       7.633245       207.7111 
 2276   0.0000       7.670074       208.7133 
 2277   0.0000       7.707054       209.7196 
 2278   0.0000       7.722506       210.1401 
 2279   0.0000       7.850052       213.6108 
 2280   0.0000       7.986148       217.3141 
 2281   0.0000       8.050636       219.0689 
 2282   0.0000       8.056854       219.2382 
 2283   0.0000       8.068131       219.5450 
 2284   0.0000       8.097205       220.3361 
 2285   0.0000       8.110446       220.6965 
 2286   0.0000       8.111710       220.7309 
 2287   0.0000       8.128704       221.1933 
 2288   0.0000       8.135882       221.3886 
 2289   0.0000       8.139867       221.4970 
 2290   0.0000       8.143687       221.6010 
 2291   0.0000       8.153165       221.8589 
 2292   0.0000       8.159273       222.0251 
 2293   0.0000       8.167528       222.2497 
 2294   0.0000       8.182528       222.6579 
 2295   0.0000       8.194531       222.9845 
 2296   0.0000       8.202655       223.2056 
 2297   0.0000       8.220672       223.6959 
 2298   0.0000       8.223865       223.7827 
 2299   0.0000       8.232812       224.0262 
 2300   0.0000       8.251398       224.5320 
 2301   0.0000       8.260260       224.7731 
 2302   0.0000       8.287959       225.5268 
 2303   0.0000       8.335695       226.8258 
 2304   0.0000       8.396636       228.4841 
 2305   0.0000       8.405054       228.7131 
 2306   0.0000       8.456940       230.1250 
 2307   0.0000       8.534007       232.2221 
 2308   0.0000      12.794826       348.1649 
 2309   0.0000      12.905262       351.1700 
 2310   0.0000      13.076425       355.8276 
 2311   0.0000      13.122660       357.0857 
 2312   0.0000      13.192268       358.9799 
 2313   0.0000      13.279564       361.3553 
 2314   0.0000      13.420422       365.1882 
 2315   0.0000      13.494963       367.2166 
 2316   0.0000      13.544043       368.5522 
 2317   0.0000      13.547444       368.6447 
 2318   0.0000      13.603751       370.1769 
 2319   0.0000      13.682895       372.3305 
 2320   0.0000      13.801843       375.5673 
 2321   0.0000      13.849251       376.8573 
 2322   0.0000      13.905937       378.3998 
 2323   0.0000      14.045446       382.1960 
 2324   0.0000      14.114195       384.0668 
 2325   0.0000      14.128907       384.4671 
 2326   0.0000      14.185307       386.0018 
 2327   0.0000      14.313951       389.5024 
 2328   0.0000      14.352638       390.5551 
 2329   0.0000      14.359908       390.7530 
 2330   0.0000      14.500333       394.5741 
 2331   0.0000      14.554426       396.0461 
 2332   0.0000      14.747594       401.3024 
 2333   0.0000      14.789580       402.4449 
 2334   0.0000      14.816215       403.1697 
 2335   0.0000      15.297845       416.2755 
 2336   0.0000      16.054890       436.8758 
 2337   0.0000      16.218607       441.3307 
 2338   0.0000      16.410512       446.5527 
 2339   0.0000      16.904126       459.9846 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.331669
   1 H :    0.240546
   2 H :    0.205817
   3 C :   -0.348727
   4 H :    0.195844
   5 H :    0.177219
   6 C :   -0.121256
   7 H :    0.151442
   8 H :    0.215598
   9 C :   -0.334575
  10 H :    0.158685
  11 H :    0.203733
  12 O :   -0.541781
  13 H :    0.219269
  14 O :   -0.375775
  15 H :    0.279357
  16 O :   -0.554241
  17 H :    0.244668
  18 H :    0.284308
  19 O :   -0.674972
  20 H :    0.319809
  21 H :    0.308097
  22 O :   -0.605604
  23 H :    0.239408
  24 H :    0.317221
  25 O :   -0.550429
  26 H :    0.353614
  27 H :    0.237000
  28 O :   -0.575286
  29 H :    0.231639
  30 H :    0.297773
  31 O :   -0.562721
  32 H :    0.300010
  33 H :    0.312942
  34 O :   -0.593802
  35 H :    0.338672
  36 H :    0.278137
  37 O :   -0.573384
  38 H :    0.306505
  39 H :    0.284604
  40 O :   -0.535476
  41 H :    0.236795
  42 H :    0.258468
  43 O :   -0.602530
  44 H :    0.341992
  45 H :    0.310766
  46 O :   -0.607548
  47 H :    0.318068
  48 H :    0.280209
  49 O :   -0.643996
  50 H :    0.331309
  51 H :    0.296244
  52 O :   -0.626283
  53 H :    0.305499
  54 H :    0.351074
  55 O :   -0.577524
  56 H :    0.313178
  57 H :    0.252573
  58 O :   -0.607895
  59 H :    0.358262
  60 H :    0.252003
  61 O :   -0.662197
  62 H :    0.288261
  63 H :    0.345431
  64 O :   -0.518898
  65 H :    0.273363
  66 H :    0.237661
  67 O :   -0.584239
  68 H :    0.318032
  69 H :    0.259396
  70 O :   -0.670686
  71 H :    0.389845
  72 H :    0.306182
  73 O :   -0.402168
  74 H :    0.202404
  75 H :    0.200703
  76 O :   -0.593739
  77 H :    0.299285
  78 H :    0.309288
  79 O :   -0.503062
  80 H :    0.237947
  81 H :    0.329705
  82 O :   -0.578879
  83 H :    0.274331
  84 H :    0.304532
  85 O :   -0.650260
  86 H :    0.298247
  87 H :    0.333757
  88 O :   -0.599530
  89 H :    0.310727
  90 H :    0.290205
  91 O :   -0.537253
  92 H :    0.242761
  93 H :    0.285971
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.643958
   1 H :    0.153277
   2 H :    0.155381
   3 C :   -0.309581
   4 H :    0.144475
   5 H :    0.144333
   6 C :   -0.373122
   7 H :    0.166848
   8 H :    0.187894
   9 C :   -0.621199
  10 H :    0.162680
  11 H :    0.130904
  12 O :    0.287352
  13 H :   -0.003320
  14 O :    0.331915
  15 H :   -0.057466
  16 O :    0.174008
  17 H :   -0.104819
  18 H :   -0.125049
  19 O :    0.247419
  20 H :   -0.114076
  21 H :   -0.147051
  22 O :    0.224401
  23 H :   -0.107670
  24 H :   -0.195497
  25 O :    0.252573
  26 H :   -0.086020
  27 H :   -0.044091
  28 O :    0.268301
  29 H :   -0.144354
  30 H :   -0.185121
  31 O :    0.252352
  32 H :   -0.077337
  33 H :   -0.115074
  34 O :    0.276538
  35 H :   -0.122077
  36 H :   -0.108896
  37 O :    0.236249
  38 H :   -0.056739
  39 H :   -0.105859
  40 O :    0.162359
  41 H :   -0.188204
  42 H :   -0.052232
  43 O :    0.224478
  44 H :   -0.017607
  45 H :   -0.068991
  46 O :    0.124898
  47 H :   -0.057983
  48 H :   -0.108122
  49 O :    0.265936
  50 H :   -0.172202
  51 H :   -0.142901
  52 O :    0.298627
  53 H :   -0.106706
  54 H :   -0.098665
  55 O :    0.216107
  56 H :   -0.142478
  57 H :   -0.122443
  58 O :    0.188238
  59 H :   -0.035596
  60 H :   -0.115412
  61 O :    0.152112
  62 H :   -0.210147
  63 H :   -0.029932
  64 O :    0.312691
  65 H :   -0.082262
  66 H :   -0.261910
  67 O :    0.225516
  68 H :   -0.093148
  69 H :   -0.168081
  70 O :    0.212653
  71 H :   -0.103817
  72 H :   -0.040442
  73 O :    0.359521
  74 H :   -0.180810
  75 H :   -0.082894
  76 O :    0.209803
  77 H :   -0.074363
  78 H :   -0.100063
  79 O :    0.295733
  80 H :   -0.109325
  81 H :   -0.027230
  82 O :    0.161672
  83 H :   -0.040049
  84 H :   -0.176031
  85 O :    0.191100
  86 H :   -0.180692
  87 H :   -0.073386
  88 O :    0.191167
  89 H :   -0.104140
  90 H :   -0.115051
  91 O :    0.213128
  92 H :   -0.204651
  93 H :   -0.066296
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.565484  s :     2.565484
      pz      :     0.777811  p :     2.526598
      px      :     0.870135
      py      :     0.878652
      dz2     :     0.161679  d :     1.054770
      dxz     :     0.262879
      dyz     :     0.216539
      dx2y2   :     0.244371
      dxy     :     0.169303
      f0      :     0.074205  f :     0.497107
      f+1     :     0.090018
      f-1     :     0.027840
      f+2     :     0.086179
      f-2     :     0.087479
      f+3     :     0.056714
      f-3     :     0.074672
  1 H s       :     0.662583  s :     0.662583
      pz      :     0.052839  p :     0.153328
      px      :     0.040301
      py      :     0.060188
      dz2     :     0.006870  d :     0.030812
      dxz     :     0.005511
      dyz     :     0.008053
      dx2y2   :     0.006323
      dxy     :     0.004056
  2 H s       :     0.672655  s :     0.672655
      pz      :     0.041344  p :     0.145303
      px      :     0.039251
      py      :     0.064708
      dz2     :     0.003505  d :     0.026662
      dxz     :     0.002105
      dyz     :     0.008042
      dx2y2   :     0.006960
      dxy     :     0.006050
  3 C s       :     2.564231  s :     2.564231
      pz      :     0.860655  p :     2.587752
      px      :     0.886887
      py      :     0.840210
      dz2     :     0.084643  d :     0.814624
      dxz     :     0.175264
      dyz     :     0.167660
      dx2y2   :     0.195343
      dxy     :     0.191714
      f0      :     0.033144  f :     0.342974
      f+1     :     0.031698
      f-1     :     0.029397
      f+2     :     0.063432
      f-2     :     0.042487
      f+3     :     0.071021
      f-3     :     0.071794
  4 H s       :     0.662498  s :     0.662498
      pz      :     0.063191  p :     0.160784
      px      :     0.054395
      py      :     0.043197
      dz2     :     0.009666  d :     0.032243
      dxz     :     0.008385
      dyz     :     0.007140
      dx2y2   :     0.004364
      dxy     :     0.002689
  5 H s       :     0.663263  s :     0.663263
      pz      :     0.063421  p :     0.160756
      px      :     0.044648
      py      :     0.052687
      dz2     :     0.009340  d :     0.031648
      dxz     :     0.007016
      dyz     :     0.007169
      dx2y2   :     0.004835
      dxy     :     0.003289
  6 C s       :     2.567644  s :     2.567644
      pz      :     0.854162  p :     2.576677
      px      :     0.876665
      py      :     0.845850
      dz2     :     0.108505  d :     0.866650
      dxz     :     0.193117
      dyz     :     0.172895
      dx2y2   :     0.214247
      dxy     :     0.177887
      f0      :     0.027114  f :     0.362151
      f+1     :     0.052969
      f-1     :     0.040760
      f+2     :     0.060904
      f-2     :     0.039931
      f+3     :     0.090916
      f-3     :     0.049556
  7 H s       :     0.650510  s :     0.650510
      pz      :     0.062722  p :     0.152386
      px      :     0.041241
      py      :     0.048423
      dz2     :     0.008918  d :     0.030256
      dxz     :     0.007574
      dyz     :     0.007914
      dx2y2   :     0.003584
      dxy     :     0.002266
  8 H s       :     0.641690  s :     0.641690
      pz      :     0.052387  p :     0.142950
      px      :     0.055594
      py      :     0.034969
      dz2     :     0.007212  d :     0.027466
      dxz     :     0.007166
      dyz     :     0.004581
      dx2y2   :     0.004793
      dxy     :     0.003715
  9 C s       :     2.581049  s :     2.581049
      pz      :     0.874145  p :     2.512853
      px      :     0.922624
      py      :     0.716085
      dz2     :     0.134203  d :     1.046163
      dxz     :     0.175424
      dyz     :     0.231098
      dx2y2   :     0.273665
      dxy     :     0.231773
      f0      :     0.052493  f :     0.481134
      f+1     :     0.046896
      f-1     :     0.047917
      f+2     :     0.092006
      f-2     :     0.031810
      f+3     :     0.124753
      f-3     :     0.085258
 10 H s       :     0.675869  s :     0.675869
      pz      :     0.063195  p :     0.135757
      px      :     0.038422
      py      :     0.034140
      dz2     :     0.008074  d :     0.025694
      dxz     :     0.007783
      dyz     :     0.006878
      dx2y2   :     0.001837
      dxy     :     0.001122
 11 H s       :     0.677292  s :     0.677292
      pz      :     0.059988  p :     0.160680
      px      :     0.062256
      py      :     0.038436
      dz2     :     0.008622  d :     0.031123
      dxz     :     0.007813
      dyz     :     0.004585
      dx2y2   :     0.006116
      dxy     :     0.003988
 12 O s       :     3.136616  s :     3.136616
      pz      :     1.496166  p :     4.188441
      px      :     1.363681
      py      :     1.328594
      dz2     :     0.024089  d :     0.314463
      dxz     :     0.028105
      dyz     :     0.084448
      dx2y2   :     0.075547
      dxy     :     0.102273
      f0      :     0.009008  f :     0.073127
      f+1     :     0.002650
      f-1     :     0.005605
      f+2     :     0.017348
      f-2     :     0.002079
      f+3     :     0.023544
      f-3     :     0.012894
 13 H s       :     0.570012  s :     0.570012
      pz      :     0.117950  p :     0.342327
      px      :     0.151058
      py      :     0.073318
      dz2     :     0.018928  d :     0.090981
      dxz     :     0.025991
      dyz     :     0.007431
      dx2y2   :     0.021069
      dxy     :     0.017562
 14 O s       :     3.113164  s :     3.113164
      pz      :     1.359724  p :     4.183046
      px      :     1.421892
      py      :     1.401430
      dz2     :     0.066500  d :     0.302022
      dxz     :     0.056096
      dyz     :     0.083275
      dx2y2   :     0.059261
      dxy     :     0.036889
      f0      :     0.011400  f :     0.069853
      f+1     :     0.014681
      f-1     :     0.006495
      f+2     :     0.012379
      f-2     :     0.013670
      f+3     :     0.005396
      f-3     :     0.005832
 15 H s       :     0.573485  s :     0.573485
      pz      :     0.119443  p :     0.384241
      px      :     0.090527
      py      :     0.174271
      dz2     :     0.020812  d :     0.099740
      dxz     :     0.010717
      dyz     :     0.025837
      dx2y2   :     0.020878
      dxy     :     0.021495
 16 O s       :     3.221998  s :     3.221998
      pz      :     1.416001  p :     4.509479
      px      :     1.558224
      py      :     1.535254
      dz2     :     0.004992  d :     0.077391
      dxz     :     0.018851
      dyz     :     0.030430
      dx2y2   :     0.011364
      dxy     :     0.011753
      f0      :     0.002103  f :     0.017125
      f+1     :     0.001460
      f-1     :     0.002492
      f+2     :     0.004627
      f-2     :     0.003458
      f+3     :     0.000809
      f-3     :     0.002177
 17 H s       :     0.629081  s :     0.629081
      pz      :     0.121666  p :     0.382154
      px      :     0.149600
      py      :     0.110888
      dz2     :     0.023433  d :     0.093584
      dxz     :     0.021082
      dyz     :     0.017406
      dx2y2   :     0.015901
      dxy     :     0.015763
 18 H s       :     0.611165  s :     0.611165
      pz      :     0.148273  p :     0.424071
      px      :     0.096745
      py      :     0.179052
      dz2     :     0.021553  d :     0.089814
      dxz     :     0.012893
      dyz     :     0.023777
      dx2y2   :     0.015860
      dxy     :     0.015731
 19 O s       :     3.190460  s :     3.190460
      pz      :     1.520903  p :     4.417019
      px      :     1.328330
      py      :     1.567786
      dz2     :     0.023659  d :     0.124142
      dxz     :     0.035086
      dyz     :     0.020488
      dx2y2   :     0.018446
      dxy     :     0.026464
      f0      :     0.000836  f :     0.020961
      f+1     :     0.005692
      f-1     :     0.002532
      f+2     :     0.000856
      f-2     :     0.005313
      f+3     :     0.001102
      f-3     :     0.004631
 20 H s       :     0.584865  s :     0.584865
      pz      :     0.190390  p :     0.440765
      px      :     0.124807
      py      :     0.125567
      dz2     :     0.023294  d :     0.088446
      dxz     :     0.017880
      dyz     :     0.016720
      dx2y2   :     0.014125
      dxy     :     0.016427
 21 H s       :     0.613458  s :     0.613458
      pz      :     0.098596  p :     0.436709
      px      :     0.210652
      py      :     0.127462
      dz2     :     0.008497  d :     0.096883
      dxz     :     0.026192
      dyz     :     0.005538
      dx2y2   :     0.026690
      dxy     :     0.029966
 22 O s       :     3.205854  s :     3.205854
      pz      :     1.336595  p :     4.449664
      px      :     1.505998
      py      :     1.607072
      dz2     :     0.026203  d :     0.101020
      dxz     :     0.033673
      dyz     :     0.009998
      dx2y2   :     0.023479
      dxy     :     0.007668
      f0      :     0.003840  f :     0.019060
      f+1     :     0.004413
      f-1     :     0.002582
      f+2     :     0.003617
      f-2     :     0.001734
      f+3     :     0.001764
      f-3     :     0.001109
 23 H s       :     0.620373  s :     0.620373
      pz      :     0.164718  p :     0.391227
      px      :     0.109145
      py      :     0.117364
      dz2     :     0.027890  d :     0.096070
      dxz     :     0.029656
      dyz     :     0.028561
      dx2y2   :     0.005115
      dxy     :     0.004847
 24 H s       :     0.599292  s :     0.599292
      pz      :     0.124441  p :     0.495381
      px      :     0.251208
      py      :     0.119732
      dz2     :     0.019686  d :     0.100824
      dxz     :     0.023047
      dyz     :     0.009962
      dx2y2   :     0.022374
      dxy     :     0.025755
 25 O s       :     3.211921  s :     3.211921
      pz      :     1.408749  p :     4.380480
      px      :     1.460328
      py      :     1.511403
      dz2     :     0.021342  d :     0.128952
      dxz     :     0.031198
      dyz     :     0.021458
      dx2y2   :     0.047134
      dxy     :     0.007819
      f0      :     0.002698  f :     0.026074
      f+1     :     0.001213
      f-1     :     0.007455
      f+2     :     0.005530
      f-2     :     0.002382
      f+3     :     0.001511
      f-3     :     0.005285
 26 H s       :     0.585720  s :     0.585720
      pz      :     0.111238  p :     0.411942
      px      :     0.195375
      py      :     0.105329
      dz2     :     0.015045  d :     0.088359
      dxz     :     0.019974
      dyz     :     0.007792
      dx2y2   :     0.022558
      dxy     :     0.022989
 27 H s       :     0.611430  s :     0.611430
      pz      :     0.140456  p :     0.342970
      px      :     0.082207
      py      :     0.120307
      dz2     :     0.026868  d :     0.089690
      dxz     :     0.019047
      dyz     :     0.026769
      dx2y2   :     0.009272
      dxy     :     0.007735
 28 O s       :     3.169224  s :     3.169224
      pz      :     1.496925  p :     4.436750
      px      :     1.295492
      py      :     1.644333
      dz2     :     0.020593  d :     0.106256
      dxz     :     0.054103
      dyz     :     0.003636
      dx2y2   :     0.020020
      dxy     :     0.007904
      f0      :     0.004625  f :     0.019469
      f+1     :     0.004293
      f-1     :     0.000202
      f+2     :     0.006111
      f-2     :     0.001487
      f+3     :     0.001165
      f-3     :     0.001587
 29 H s       :     0.621551  s :     0.621551
      pz      :     0.153720  p :     0.421458
      px      :     0.150851
      py      :     0.116886
      dz2     :     0.021069  d :     0.101345
      dxz     :     0.027686
      dyz     :     0.012868
      dx2y2   :     0.015969
      dxy     :     0.023753
 30 H s       :     0.605651  s :     0.605651
      pz      :     0.171174  p :     0.479637
      px      :     0.185600
      py      :     0.122863
      dz2     :     0.017641  d :     0.099833
      dxz     :     0.027793
      dyz     :     0.012042
      dx2y2   :     0.018491
      dxy     :     0.023866
 31 O s       :     3.206544  s :     3.206544
      pz      :     1.437013  p :     4.424464
      px      :     1.599511
      py      :     1.387940
      dz2     :     0.027351  d :     0.094129
      dxz     :     0.018961
      dyz     :     0.024400
      dx2y2   :     0.006403
      dxy     :     0.017014
      f0      :     0.003575  f :     0.022511
      f+1     :     0.003185
      f-1     :     0.007128
      f+2     :     0.001920
      f-2     :     0.003177
      f+3     :     0.002379
      f-3     :     0.001148
 32 H s       :     0.609311  s :     0.609311
      pz      :     0.105912  p :     0.369157
      px      :     0.130584
      py      :     0.132661
      dz2     :     0.010176  d :     0.098869
      dxz     :     0.011328
      dyz     :     0.024266
      dx2y2   :     0.029420
      dxy     :     0.023679
 33 H s       :     0.600640  s :     0.600640
      pz      :     0.203782  p :     0.418039
      px      :     0.104697
      py      :     0.109561
      dz2     :     0.033900  d :     0.096394
      dxz     :     0.024544
      dyz     :     0.023126
      dx2y2   :     0.006401
      dxy     :     0.008423
 34 O s       :     3.175405  s :     3.175405
      pz      :     1.442139  p :     4.468551
      px      :     1.488089
      py      :     1.538322
      dz2     :     0.021197  d :     0.064554
      dxz     :     0.015906
      dyz     :     0.004064
      dx2y2   :     0.002670
      dxy     :     0.020717
      f0      :     0.002440  f :     0.014952
      f+1     :     0.003854
      f-1     :     0.002280
      f+2     :     0.000987
      f-2     :     0.001375
      f+3     :     0.003065
      f-3     :     0.000951
 35 H s       :     0.625198  s :     0.625198
      pz      :     0.172720  p :     0.392004
      px      :     0.114339
      py      :     0.104945
      dz2     :     0.036897  d :     0.104876
      dxz     :     0.027290
      dyz     :     0.026776
      dx2y2   :     0.005913
      dxy     :     0.007999
 36 H s       :     0.627340  s :     0.627340
      pz      :     0.089721  p :     0.380315
      px      :     0.132984
      py      :     0.157610
      dz2     :     0.011776  d :     0.101241
      dxz     :     0.012675
      dyz     :     0.017179
      dx2y2   :     0.033746
      dxy     :     0.025865
 37 O s       :     3.202725  s :     3.202725
      pz      :     1.432680  p :     4.466481
      px      :     1.591328
      py      :     1.442472
      dz2     :     0.008914  d :     0.078212
      dxz     :     0.018922
      dyz     :     0.026613
      dx2y2   :     0.010895
      dxy     :     0.012868
      f0      :     0.001812  f :     0.016334
      f+1     :     0.003129
      f-1     :     0.001554
      f+2     :     0.002100
      f-2     :     0.004058
      f+3     :     0.002874
      f-3     :     0.000807
 38 H s       :     0.614835  s :     0.614835
      pz      :     0.132368  p :     0.349723
      px      :     0.130573
      py      :     0.086782
      dz2     :     0.027334  d :     0.092181
      dxz     :     0.024401
      dyz     :     0.016201
      dx2y2   :     0.012467
      dxy     :     0.011778
 39 H s       :     0.627494  s :     0.627494
      pz      :     0.102568  p :     0.377639
      px      :     0.122410
      py      :     0.152661
      dz2     :     0.017440  d :     0.100726
      dxz     :     0.011301
      dyz     :     0.021682
      dx2y2   :     0.025362
      dxy     :     0.024941
 40 O s       :     3.218096  s :     3.218096
      pz      :     1.482187  p :     4.529693
      px      :     1.592149
      py      :     1.455357
      dz2     :     0.009141  d :     0.073190
      dxz     :     0.018100
      dyz     :     0.017001
      dx2y2   :     0.020029
      dxy     :     0.008919
      f0      :     0.001217  f :     0.016661
      f+1     :     0.004150
      f-1     :     0.001003
      f+2     :     0.003666
      f-2     :     0.002009
      f+3     :     0.002331
      f-3     :     0.002285
 41 H s       :     0.623874  s :     0.623874
      pz      :     0.113775  p :     0.462557
      px      :     0.128740
      py      :     0.220041
      dz2     :     0.014334  d :     0.101773
      dxz     :     0.006378
      dyz     :     0.026075
      dx2y2   :     0.025331
      dxy     :     0.029655
 42 H s       :     0.611657  s :     0.611657
      pz      :     0.138341  p :     0.351654
      px      :     0.135322
      py      :     0.077991
      dz2     :     0.026241  d :     0.088921
      dxz     :     0.025038
      dyz     :     0.015004
      dx2y2   :     0.012578
      dxy     :     0.010061
 43 O s       :     3.227992  s :     3.227992
      pz      :     1.532167  p :     4.439328
      px      :     1.624919
      py      :     1.282242
      dz2     :     0.006235  d :     0.090769
      dxz     :     0.008900
      dyz     :     0.039135
      dx2y2   :     0.033138
      dxy     :     0.003361
      f0      :     0.002660  f :     0.017432
      f+1     :     0.000772
      f-1     :     0.003782
      f+2     :     0.006650
      f-2     :     0.000211
      f+3     :     0.001803
      f-3     :     0.001553
 44 H s       :     0.602811  s :     0.602811
      pz      :     0.123441  p :     0.329735
      px      :     0.093423
      py      :     0.112871
      dz2     :     0.015703  d :     0.085060
      dxz     :     0.010263
      dyz     :     0.026325
      dx2y2   :     0.014022
      dxy     :     0.018747
 45 H s       :     0.614826  s :     0.614826
      pz      :     0.129292  p :     0.359645
      px      :     0.104270
      py      :     0.126084
      dz2     :     0.016234  d :     0.094520
      dxz     :     0.010410
      dyz     :     0.028284
      dx2y2   :     0.016510
      dxy     :     0.023082
 46 O s       :     3.230494  s :     3.230494
      pz      :     1.512438  p :     4.550803
      px      :     1.632386
      py      :     1.405978
      dz2     :     0.017612  d :     0.076840
      dxz     :     0.007122
      dyz     :     0.022893
      dx2y2   :     0.008107
      dxy     :     0.021106
      f0      :     0.003602  f :     0.016966
      f+1     :     0.001201
      f-1     :     0.005641
      f+2     :     0.000912
      f-2     :     0.001898
      f+3     :     0.002733
      f-3     :     0.000978
 47 H s       :     0.614256  s :     0.614256
      pz      :     0.092870  p :     0.352585
      px      :     0.119253
      py      :     0.140462
      dz2     :     0.007949  d :     0.091142
      dxz     :     0.007918
      dyz     :     0.022179
      dx2y2   :     0.028187
      dxy     :     0.024909
 48 H s       :     0.606396  s :     0.606396
      pz      :     0.175230  p :     0.405245
      px      :     0.111007
      py      :     0.119007
      dz2     :     0.033695  d :     0.096482
      dxz     :     0.023803
      dyz     :     0.023132
      dx2y2   :     0.007574
      dxy     :     0.008279
 49 O s       :     3.160665  s :     3.160665
      pz      :     1.587389  p :     4.470897
      px      :     1.386212
      py      :     1.497296
      dz2     :     0.009024  d :     0.086940
      dxz     :     0.010378
      dyz     :     0.017119
      dx2y2   :     0.035699
      dxy     :     0.014720
      f0      :     0.001809  f :     0.015563
      f+1     :     0.001884
      f-1     :     0.001378
      f+2     :     0.002562
      f-2     :     0.001551
      f+3     :     0.005171
      f-3     :     0.001208
 50 H s       :     0.593237  s :     0.593237
      pz      :     0.146792  p :     0.478914
      px      :     0.095978
      py      :     0.236144
      dz2     :     0.020818  d :     0.100050
      dxz     :     0.009851
      dyz     :     0.025416
      dx2y2   :     0.025285
      dxy     :     0.018679
 51 H s       :     0.633892  s :     0.633892
      pz      :     0.118718  p :     0.401708
      px      :     0.180054
      py      :     0.102936
      dz2     :     0.012592  d :     0.107300
      dxz     :     0.034422
      dyz     :     0.002622
      dx2y2   :     0.025368
      dxy     :     0.032297
 52 O s       :     3.169961  s :     3.169961
      pz      :     1.435814  p :     4.410599
      px      :     1.522282
      py      :     1.452504
      dz2     :     0.020873  d :     0.097602
      dxz     :     0.017239
      dyz     :     0.026838
      dx2y2   :     0.015343
      dxy     :     0.017310
      f0      :     0.002796  f :     0.023211
      f+1     :     0.004431
      f-1     :     0.004377
      f+2     :     0.004836
      f-2     :     0.001463
      f+3     :     0.003815
      f-3     :     0.001493
 53 H s       :     0.615743  s :     0.615743
      pz      :     0.178418  p :     0.393125
      px      :     0.118808
      py      :     0.095898
      dz2     :     0.033713  d :     0.097839
      dxz     :     0.025696
      dyz     :     0.023839
      dx2y2   :     0.006461
      dxy     :     0.008129
 54 H s       :     0.619182  s :     0.619182
      pz      :     0.090440  p :     0.378853
      px      :     0.125480
      py      :     0.162932
      dz2     :     0.010073  d :     0.100631
      dxz     :     0.010083
      dyz     :     0.020455
      dx2y2   :     0.034797
      dxy     :     0.025222
 55 O s       :     3.200872  s :     3.200872
      pz      :     1.630459  p :     4.491002
      px      :     1.495755
      py      :     1.364788
      dz2     :     0.011695  d :     0.076020
      dxz     :     0.008229
      dyz     :     0.003475
      dx2y2   :     0.034074
      dxy     :     0.018547
      f0      :     0.001470  f :     0.015999
      f+1     :     0.000993
      f-1     :     0.002087
      f+2     :     0.001178
      f-2     :     0.000623
      f+3     :     0.003063
      f-3     :     0.006585
 56 H s       :     0.603803  s :     0.603803
      pz      :     0.121123  p :     0.441086
      px      :     0.226101
      py      :     0.093862
      dz2     :     0.011929  d :     0.097589
      dxz     :     0.028438
      dyz     :     0.006152
      dx2y2   :     0.028941
      dxy     :     0.022129
 57 H s       :     0.628371  s :     0.628371
      pz      :     0.116498  p :     0.394853
      px      :     0.098612
      py      :     0.179743
      dz2     :     0.009666  d :     0.099219
      dxz     :     0.001150
      dyz     :     0.033810
      dx2y2   :     0.024141
      dxy     :     0.030452
 58 O s       :     3.222240  s :     3.222240
      pz      :     1.658857  p :     4.496086
      px      :     1.510245
      py      :     1.326984
      dz2     :     0.011871  d :     0.076679
      dxz     :     0.010745
      dyz     :     0.005933
      dx2y2   :     0.026034
      dxy     :     0.022097
      f0      :     0.001529  f :     0.016757
      f+1     :     0.001055
      f-1     :     0.001755
      f+2     :     0.001495
      f-2     :     0.002121
      f+3     :     0.002465
      f-3     :     0.006336
 59 H s       :     0.570369  s :     0.570369
      pz      :     0.104177  p :     0.384453
      px      :     0.190476
      py      :     0.089801
      dz2     :     0.010788  d :     0.080774
      dxz     :     0.019460
      dyz     :     0.008893
      dx2y2   :     0.023540
      dxy     :     0.018092
 60 H s       :     0.632568  s :     0.632568
      pz      :     0.116019  p :     0.382602
      px      :     0.103441
      py      :     0.163142
      dz2     :     0.008990  d :     0.100241
      dxz     :     0.001263
      dyz     :     0.034578
      dx2y2   :     0.023447
      dxy     :     0.031963
 61 O s       :     3.203464  s :     3.203464
      pz      :     1.594795  p :     4.561173
      px      :     1.471280
      py      :     1.495098
      dz2     :     0.002853  d :     0.069406
      dxz     :     0.020176
      dyz     :     0.010824
      dx2y2   :     0.023407
      dxy     :     0.012147
      f0      :     0.002197  f :     0.013845
      f+1     :     0.001495
      f-1     :     0.000896
      f+2     :     0.003763
      f-2     :     0.000451
      f+3     :     0.003414
      f-3     :     0.001627
 62 H s       :     0.625014  s :     0.625014
      pz      :     0.160551  p :     0.480475
      px      :     0.223855
      py      :     0.096068
      dz2     :     0.022771  d :     0.104658
      dxz     :     0.028612
      dyz     :     0.008472
      dx2y2   :     0.021817
      dxy     :     0.022985
 63 H s       :     0.608581  s :     0.608581
      pz      :     0.098091  p :     0.335801
      px      :     0.081318
      py      :     0.156392
      dz2     :     0.012264  d :     0.085550
      dxz     :     0.005983
      dyz     :     0.023555
      dx2y2   :     0.023568
      dxy     :     0.020179
 64 O s       :     3.162932  s :     3.162932
      pz      :     1.338293  p :     4.403777
      px      :     1.592416
      py      :     1.473068
      dz2     :     0.021721  d :     0.101851
      dxz     :     0.024871
      dyz     :     0.027624
      dx2y2   :     0.022342
      dxy     :     0.005293
      f0      :     0.004038  f :     0.018748
      f+1     :     0.004228
      f-1     :     0.001545
      f+2     :     0.004395
      f-2     :     0.001329
      f+3     :     0.000594
      f-3     :     0.002619
 65 H s       :     0.624025  s :     0.624025
      pz      :     0.150630  p :     0.361587
      px      :     0.121093
      py      :     0.089864
      dz2     :     0.031540  d :     0.096650
      dxz     :     0.029154
      dyz     :     0.026263
      dx2y2   :     0.005206
      dxy     :     0.004486
 66 H s       :     0.619146  s :     0.619146
      pz      :     0.141040  p :     0.527676
      px      :     0.126114
      py      :     0.260522
      dz2     :     0.020354  d :     0.115089
      dxz     :     0.008020
      dyz     :     0.028202
      dx2y2   :     0.024920
      dxy     :     0.033594
 67 O s       :     3.188453  s :     3.188453
      pz      :     1.640758  p :     4.495443
      px      :     1.521052
      py      :     1.333632
      dz2     :     0.009871  d :     0.072842
      dxz     :     0.008178
      dyz     :     0.007620
      dx2y2   :     0.024746
      dxy     :     0.022427
      f0      :     0.001463  f :     0.017746
      f+1     :     0.000900
      f-1     :     0.001289
      f+2     :     0.002405
      f-2     :     0.002422
      f+3     :     0.003367
      f-3     :     0.005899
 68 H s       :     0.618623  s :     0.618623
      pz      :     0.124669  p :     0.374957
      px      :     0.159632
      py      :     0.090656
      dz2     :     0.014816  d :     0.099567
      dxz     :     0.023508
      dyz     :     0.011472
      dx2y2   :     0.029030
      dxy     :     0.020741
 69 H s       :     0.628350  s :     0.628350
      pz      :     0.124778  p :     0.429984
      px      :     0.115878
      py      :     0.189329
      dz2     :     0.009761  d :     0.109747
      dxz     :     0.002187
      dyz     :     0.037233
      dx2y2   :     0.023829
      dxy     :     0.036737
 70 O s       :     3.223457  s :     3.223457
      pz      :     1.612928  p :     4.427471
      px      :     1.434587
      py      :     1.379956
      dz2     :     0.016331  d :     0.115325
      dxz     :     0.022390
      dyz     :     0.013643
      dx2y2   :     0.049972
      dxy     :     0.012988
      f0      :     0.002546  f :     0.021094
      f+1     :     0.000685
      f-1     :     0.002874
      f+2     :     0.003980
      f-2     :     0.001153
      f+3     :     0.002792
      f-3     :     0.007065
 71 H s       :     0.572858  s :     0.572858
      pz      :     0.089690  p :     0.448282
      px      :     0.072028
      py      :     0.286563
      dz2     :     0.009209  d :     0.082678
      dxz     :     0.000707
      dyz     :     0.026515
      dx2y2   :     0.024208
      dxy     :     0.022039
 72 H s       :     0.610505  s :     0.610505
      pz      :     0.105587  p :     0.340914
      px      :     0.158814
      py      :     0.076513
      dz2     :     0.012776  d :     0.089024
      dxz     :     0.025631
      dyz     :     0.005434
      dx2y2   :     0.025580
      dxy     :     0.019602
 73 O s       :     3.141190  s :     3.141190
      pz      :     1.571528  p :     4.361383
      px      :     1.358408
      py      :     1.431447
      dz2     :     0.009821  d :     0.115785
      dxz     :     0.015791
      dyz     :     0.028623
      dx2y2   :     0.042623
      dxy     :     0.018926
      f0      :     0.003396  f :     0.022121
      f+1     :     0.000248
      f-1     :     0.000732
      f+2     :     0.007212
      f-2     :     0.003019
      f+3     :     0.005645
      f-3     :     0.001870
 74 H s       :     0.634970  s :     0.634970
      pz      :     0.146112  p :     0.431811
      px      :     0.108539
      py      :     0.177160
      dz2     :     0.019667  d :     0.114029
      dxz     :     0.011186
      dyz     :     0.029229
      dx2y2   :     0.031533
      dxy     :     0.022416
 75 H s       :     0.615585  s :     0.615585
      pz      :     0.124071  p :     0.366828
      px      :     0.152424
      py      :     0.090334
      dz2     :     0.016259  d :     0.100481
      dxz     :     0.030861
      dyz     :     0.005090
      dx2y2   :     0.022380
      dxy     :     0.025891
 76 O s       :     3.217010  s :     3.217010
      pz      :     1.577615  p :     4.490911
      px      :     1.506765
      py      :     1.406531
      dz2     :     0.011347  d :     0.064616
      dxz     :     0.011777
      dyz     :     0.011826
      dx2y2   :     0.018613
      dxy     :     0.011053
      f0      :     0.002925  f :     0.017661
      f+1     :     0.000674
      f-1     :     0.000519
      f+2     :     0.005931
      f-2     :     0.002794
      f+3     :     0.000935
      f-3     :     0.003883
 77 H s       :     0.615451  s :     0.615451
      pz      :     0.130027  p :     0.363810
      px      :     0.146679
      py      :     0.087104
      dz2     :     0.019527  d :     0.095103
      dxz     :     0.024997
      dyz     :     0.010174
      dx2y2   :     0.023006
      dxy     :     0.017400
 78 H s       :     0.617965  s :     0.617965
      pz      :     0.124422  p :     0.381051
      px      :     0.097397
      py      :     0.159231
      dz2     :     0.014379  d :     0.101047
      dxz     :     0.004774
      dyz     :     0.031649
      dx2y2   :     0.023589
      dxy     :     0.026656
 79 O s       :     3.177536  s :     3.177536
      pz      :     1.374326  p :     4.383303
      px      :     1.391404
      py      :     1.617572
      dz2     :     0.027517  d :     0.119903
      dxz     :     0.032974
      dyz     :     0.016181
      dx2y2   :     0.025951
      dxy     :     0.017279
      f0      :     0.004635  f :     0.023526
      f+1     :     0.002976
      f-1     :     0.004002
      f+2     :     0.004711
      f-2     :     0.001435
      f+3     :     0.004217
      f-3     :     0.001550
 80 H s       :     0.627149  s :     0.627149
      pz      :     0.166655  p :     0.378403
      px      :     0.087256
      py      :     0.124493
      dz2     :     0.034842  d :     0.103773
      dxz     :     0.026447
      dyz     :     0.033907
      dx2y2   :     0.004911
      dxy     :     0.003667
 81 H s       :     0.598941  s :     0.598941
      pz      :     0.075849  p :     0.338498
      px      :     0.161158
      py      :     0.101491
      dz2     :     0.012765  d :     0.089791
      dxz     :     0.021502
      dyz     :     0.003955
      dx2y2   :     0.023791
      dxy     :     0.027777
 82 O s       :     3.219723  s :     3.219723
      pz      :     1.319190  p :     4.491307
      px      :     1.684430
      py      :     1.487687
      dz2     :     0.027092  d :     0.107814
      dxz     :     0.009768
      dyz     :     0.042659
      dx2y2   :     0.011775
      dxy     :     0.016521
      f0      :     0.003149  f :     0.019484
      f+1     :     0.002047
      f-1     :     0.005357
      f+2     :     0.004713
      f-2     :     0.001234
      f+3     :     0.002026
      f-3     :     0.000959
 83 H s       :     0.618476  s :     0.618476
      pz      :     0.093462  p :     0.334944
      px      :     0.098463
      py      :     0.143019
      dz2     :     0.018725  d :     0.086629
      dxz     :     0.012585
      dyz     :     0.023203
      dx2y2   :     0.015184
      dxy     :     0.016931
 84 H s       :     0.600511  s :     0.600511
      pz      :     0.231604  p :     0.476700
      px      :     0.129350
      py      :     0.115746
      dz2     :     0.028202  d :     0.098820
      dxz     :     0.030881
      dyz     :     0.029864
      dx2y2   :     0.004395
      dxy     :     0.005479
 85 O s       :     3.195043  s :     3.195043
      pz      :     1.579191  p :     4.526664
      px      :     1.592749
      py      :     1.354725
      dz2     :     0.010336  d :     0.071534
      dxz     :     0.012698
      dyz     :     0.013708
      dx2y2   :     0.025087
      dxy     :     0.009705
      f0      :     0.000877  f :     0.015659
      f+1     :     0.001732
      f-1     :     0.002208
      f+2     :     0.003197
      f-2     :     0.003080
      f+3     :     0.000459
      f-3     :     0.004106
 86 H s       :     0.629228  s :     0.629228
      pz      :     0.114145  p :     0.446588
      px      :     0.111938
      py      :     0.220505
      dz2     :     0.009252  d :     0.104875
      dxz     :     0.001119
      dyz     :     0.035318
      dx2y2   :     0.024283
      dxy     :     0.034904
 87 H s       :     0.615203  s :     0.615203
      pz      :     0.141103  p :     0.363698
      px      :     0.135650
      py      :     0.086945
      dz2     :     0.024037  d :     0.094485
      dxz     :     0.021173
      dyz     :     0.015816
      dx2y2   :     0.019446
      dxy     :     0.014012
 88 O s       :     3.212507  s :     3.212507
      pz      :     1.361048  p :     4.492763
      px      :     1.520573
      py      :     1.611142
      dz2     :     0.041279  d :     0.085587
      dxz     :     0.008907
      dyz     :     0.006103
      dx2y2   :     0.014373
      dxy     :     0.014926
      f0      :     0.007517  f :     0.017976
      f+1     :     0.002148
      f-1     :     0.001488
      f+2     :     0.000352
      f-2     :     0.002039
      f+3     :     0.002189
      f-3     :     0.002242
 89 H s       :     0.597046  s :     0.597046
      pz      :     0.231042  p :     0.417757
      px      :     0.090873
      py      :     0.095842
      dz2     :     0.031126  d :     0.089337
      dxz     :     0.028880
      dyz     :     0.029158
      dx2y2   :     0.000136
      dxy     :     0.000037
 90 H s       :     0.629563  s :     0.629563
      pz      :     0.087490  p :     0.384018
      px      :     0.155377
      py      :     0.141151
      dz2     :     0.015529  d :     0.101470
      dxz     :     0.016626
      dyz     :     0.012072
      dx2y2   :     0.032265
      dxy     :     0.024979
 91 O s       :     3.197761  s :     3.197761
      pz      :     1.673033  p :     4.498255
      px      :     1.323203
      py      :     1.502019
      dz2     :     0.012577  d :     0.073887
      dxz     :     0.004260
      dyz     :     0.003980
      dx2y2   :     0.020870
      dxy     :     0.032199
      f0      :     0.001255  f :     0.016969
      f+1     :     0.002475
      f-1     :     0.001171
      f+2     :     0.000369
      f-2     :     0.000636
      f+3     :     0.006341
      f-3     :     0.004722
 92 H s       :     0.636747  s :     0.636747
      pz      :     0.130255  p :     0.458867
      px      :     0.201185
      py      :     0.127427
      dz2     :     0.008616  d :     0.109036
      dxz     :     0.036556
      dyz     :     0.004321
      dx2y2   :     0.024709
      dxy     :     0.034833
 93 H s       :     0.613009  s :     0.613009
      pz      :     0.110445  p :     0.363168
      px      :     0.095231
      py      :     0.157491
      dz2     :     0.009617  d :     0.090119
      dxz     :     0.011078
      dyz     :     0.020111
      dx2y2   :     0.027742
      dxy     :     0.021572
 94 Q 
 95 Q 
 96 Q 
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
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 


                      *****************************
                      * 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      6.3317     6.0000    -0.3317     3.6131     3.6131    -0.0000
  1 H      0.7595     1.0000     0.2405     0.9478     0.9478    -0.0000
  2 H      0.7942     1.0000     0.2058     0.9215     0.9215    -0.0000
  3 C      6.3487     6.0000    -0.3487     3.3083     3.3083     0.0000
  4 H      0.8042     1.0000     0.1958     0.9406     0.9406     0.0000
  5 H      0.8228     1.0000     0.1772     0.9848     0.9848     0.0000
  6 C      6.1213     6.0000    -0.1213     3.3845     3.3845    -0.0000
  7 H      0.8486     1.0000     0.1514     0.9992     0.9992    -0.0000
  8 H      0.7844     1.0000     0.2156     0.9787     0.9787    -0.0000
  9 C      6.3346     6.0000    -0.3346     3.8241     3.8241    -0.0000
 10 H      0.8413     1.0000     0.1587     0.9641     0.9641    -0.0000
 11 H      0.7963     1.0000     0.2037     0.9725     0.9725     0.0000
 12 O      8.5418     8.0000    -0.5418     1.8140     1.8140     0.0000
 13 H      0.7807     1.0000     0.2193     1.0093     1.0093    -0.0000
 14 O      8.3758     8.0000    -0.3758     1.7364     1.7364     0.0000
 15 H      0.7206     1.0000     0.2794     0.9200     0.9200     0.0000
 16 O      8.5542     8.0000    -0.5542     1.9130     1.9130    -0.0000
 17 H      0.7553     1.0000     0.2447     0.9819     0.9819     0.0000
 18 H      0.7157     1.0000     0.2843     0.9419     0.9419    -0.0000
 19 O      8.6750     8.0000    -0.6750     1.9847     1.9847    -0.0000
 20 H      0.6802     1.0000     0.3198     0.9453     0.9453    -0.0000
 21 H      0.6919     1.0000     0.3081     0.9301     0.9301    -0.0000
 22 O      8.6056     8.0000    -0.6056     1.9036     1.9036    -0.0000
 23 H      0.7606     1.0000     0.2394     0.9673     0.9673     0.0000
 24 H      0.6828     1.0000     0.3172     0.9295     0.9295     0.0000
 25 O      8.5504     8.0000    -0.5504     2.0789     2.0789     0.0000
 26 H      0.6464     1.0000     0.3536     0.9198     0.9198    -0.0000
 27 H      0.7630     1.0000     0.2370     0.9932     0.9932    -0.0000
 28 O      8.5753     8.0000    -0.5753     1.9690     1.9690     0.0000
 29 H      0.7684     1.0000     0.2316     0.9796     0.9796    -0.0000
 30 H      0.7022     1.0000     0.2978     0.9573     0.9573     0.0000
 31 O      8.5627     8.0000    -0.5627     1.9455     1.9455    -0.0000
 32 H      0.7000     1.0000     0.3000     0.9210     0.9210     0.0000
 33 H      0.6871     1.0000     0.3129     0.9535     0.9535    -0.0000
 34 O      8.5938     8.0000    -0.5938     1.9005     1.9005     0.0000
 35 H      0.6613     1.0000     0.3387     0.8972     0.8972     0.0000
 36 H      0.7219     1.0000     0.2781     0.9709     0.9709     0.0000
 37 O      8.5734     8.0000    -0.5734     1.9249     1.9249    -0.0000
 38 H      0.6935     1.0000     0.3065     0.9535     0.9535     0.0000
 39 H      0.7154     1.0000     0.2846     0.9649     0.9649     0.0000
 40 O      8.5355     8.0000    -0.5355     1.8069     1.8069     0.0000
 41 H      0.7632     1.0000     0.2368     1.0004     1.0004     0.0000
 42 H      0.7415     1.0000     0.2585     0.9907     0.9907    -0.0000
 43 O      8.6025     8.0000    -0.6025     1.9089     1.9089    -0.0000
 44 H      0.6580     1.0000     0.3420     0.9101     0.9101     0.0000
 45 H      0.6892     1.0000     0.3108     0.9324     0.9324     0.0000
 46 O      8.6075     8.0000    -0.6075     1.8296     1.8296     0.0000
 47 H      0.6819     1.0000     0.3181     0.9447     0.9447    -0.0000
 48 H      0.7198     1.0000     0.2802     0.9988     0.9988     0.0000
 49 O      8.6440     8.0000    -0.6440     1.8158     1.8158    -0.0000
 50 H      0.6687     1.0000     0.3313     0.9158     0.9158    -0.0000
 51 H      0.7038     1.0000     0.2962     0.9429     0.9429    -0.0000
 52 O      8.6263     8.0000    -0.6263     1.7816     1.7816     0.0000
 53 H      0.6945     1.0000     0.3055     0.9261     0.9261     0.0000
 54 H      0.6489     1.0000     0.3511     0.8941     0.8941     0.0000
 55 O      8.5775     8.0000    -0.5775     1.8376     1.8376     0.0000
 56 H      0.6868     1.0000     0.3132     0.9393     0.9393     0.0000
 57 H      0.7474     1.0000     0.2526     0.9788     0.9788    -0.0000
 58 O      8.6079     8.0000    -0.6079     1.8632     1.8632    -0.0000
 59 H      0.6417     1.0000     0.3583     0.9015     0.9015    -0.0000
 60 H      0.7480     1.0000     0.2520     0.9734     0.9734    -0.0000
 61 O      8.6622     8.0000    -0.6622     1.8393     1.8393    -0.0000
 62 H      0.7117     1.0000     0.2883     1.0228     1.0228     0.0000
 63 H      0.6546     1.0000     0.3454     0.9340     0.9340    -0.0000
 64 O      8.5189     8.0000    -0.5189     1.9691     1.9691     0.0000
 65 H      0.7266     1.0000     0.2734     0.9483     0.9483     0.0000
 66 H      0.7623     1.0000     0.2377     0.9951     0.9951     0.0000
 67 O      8.5842     8.0000    -0.5842     1.8321     1.8321    -0.0000
 68 H      0.6820     1.0000     0.3180     0.9276     0.9276     0.0000
 69 H      0.7406     1.0000     0.2594     0.9671     0.9671    -0.0000
 70 O      8.6707     8.0000    -0.6707     1.8667     1.8667    -0.0000
 71 H      0.6102     1.0000     0.3898     0.9058     0.9058     0.0000
 72 H      0.6938     1.0000     0.3062     0.9357     0.9357    -0.0000
 73 O      8.4022     8.0000    -0.4022     1.8930     1.8930    -0.0000
 74 H      0.7976     1.0000     0.2024     0.9692     0.9692     0.0000
 75 H      0.7993     1.0000     0.2007     0.9967     0.9967     0.0000
 76 O      8.5937     8.0000    -0.5937     1.9192     1.9192     0.0000
 77 H      0.7007     1.0000     0.2993     0.9614     0.9614     0.0000
 78 H      0.6907     1.0000     0.3093     0.9583     0.9583    -0.0000
 79 O      8.5031     8.0000    -0.5031     1.9632     1.9632    -0.0000
 80 H      0.7621     1.0000     0.2379     0.9719     0.9719     0.0000
 81 H      0.6703     1.0000     0.3297     0.9231     0.9231    -0.0000
 82 O      8.5789     8.0000    -0.5789     1.7801     1.7801    -0.0000
 83 H      0.7257     1.0000     0.2743     0.9688     0.9688     0.0000
 84 H      0.6955     1.0000     0.3045     0.9588     0.9588    -0.0000
 85 O      8.6503     8.0000    -0.6503     1.7824     1.7824    -0.0000
 86 H      0.7018     1.0000     0.2982     0.9512     0.9512    -0.0000
 87 H      0.6662     1.0000     0.3338     0.9441     0.9441    -0.0000
 88 O      8.5995     8.0000    -0.5995     1.8524     1.8524     0.0000
 89 H      0.6893     1.0000     0.3107     0.9357     0.9357     0.0000
 90 H      0.7098     1.0000     0.2902     0.9527     0.9527     0.0000
 91 O      8.5373     8.0000    -0.5373     1.8488     1.8488     0.0000
 92 H      0.7572     1.0000     0.2428     0.9749     0.9749    -0.0000
 93 H      0.7140     1.0000     0.2860     0.9511     0.9511    -0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9881 B(  0-C ,  2-H ) :   1.0176 B(  0-C ,  3-C ) :   0.5388 
B(  0-C ,  6-C ) :   0.1728 B(  0-C , 14-O ) :   0.7068 B(  3-C ,  4-H ) :   1.0131 
B(  3-C ,  5-H ) :   1.0159 B(  3-C ,  6-C ) :   0.7414 B(  3-C ,  9-C ) :   0.1531 
B(  6-C ,  7-H ) :   0.9716 B(  6-C ,  8-H ) :   0.9829 B(  6-C ,  9-C ) :   0.6635 
B(  6-C , 12-O ) :  -0.1378 B(  9-C , 10-H ) :   1.0183 B(  9-C , 11-H ) :   1.0182 
B(  9-C , 12-O ) :   0.8827 B( 12-O , 13-H ) :   0.9454 B( 14-O , 15-H ) :   0.9493 
B( 16-O , 17-H ) :   0.9450 B( 16-O , 18-H ) :   0.9306 B( 19-O , 20-H ) :   0.8769 
B( 19-O , 21-H ) :   0.9073 B( 19-O , 84-H ) :   0.1094 B( 22-O , 23-H ) :   0.9591 
B( 22-O , 24-H ) :   0.8670 B( 25-O , 26-H ) :   0.8633 B( 25-O , 27-H ) :   0.9333 
B( 28-O , 29-H ) :   0.9500 B( 28-O , 30-H ) :   0.9070 B( 31-O , 32-H ) :   0.9149 
B( 31-O , 33-H ) :   0.8885 B( 34-O , 35-H ) :   0.8887 B( 34-O , 36-H ) :   0.9619 
B( 37-O , 38-H ) :   0.9409 B( 37-O , 39-H ) :   0.9519 B( 40-O , 41-H ) :   0.8996 
B( 40-O , 42-H ) :   0.9441 B( 43-O , 44-H ) :   0.8991 B( 43-O , 45-H ) :   0.9311 
B( 46-O , 47-H ) :   0.9299 B( 46-O , 48-H ) :   0.9250 B( 49-O , 50-H ) :   0.8698 
B( 49-O , 51-H ) :   0.9257 B( 52-O , 53-H ) :   0.8794 B( 52-O , 54-H ) :   0.8786 
B( 55-O , 56-H ) :   0.8647 B( 55-O , 57-H ) :   0.9463 B( 58-O , 59-H ) :   0.8386 
B( 58-O , 60-H ) :   0.9580 B( 61-O , 62-H ) :   0.9205 B( 61-O , 63-H ) :   0.9182 
B( 64-O , 65-H ) :   0.9346 B( 64-O , 66-H ) :   0.9546 B( 67-O , 68-H ) :   0.9163 
B( 67-O , 69-H ) :   0.9210 B( 70-O , 71-H ) :   0.7837 B( 70-O , 72-H ) :   0.9179 
B( 73-O , 74-H ) :   0.9348 B( 73-O , 75-H ) :   0.9743 B( 76-O , 77-H ) :   0.9555 
B( 76-O , 78-H ) :   0.9528 B( 79-O , 80-H ) :   0.9680 B( 79-O , 81-H ) :   0.9095 
B( 82-O , 83-H ) :   0.9444 B( 82-O , 84-H ) :   0.8314 B( 85-O , 86-H ) :   0.8833 
B( 85-O , 87-H ) :   0.9297 B( 88-O , 89-H ) :   0.8699 B( 88-O , 90-H ) :   0.9385 
B( 91-O , 92-H ) :   0.9476 B( 91-O , 93-H ) :   0.9042 

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

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

Total SCF time: 0 days 0 hours 8 min 4 sec 

Total time                  ....     484.202 sec
Sum of individual times     ....     469.914 sec  ( 97.0%)

Fock matrix formation       ....     415.980 sec  ( 85.9%)
  Split-RI-J                ....      34.770 sec  (  8.4% of F)
  Chain of spheres X        ....     350.140 sec  ( 84.2% of F)
  XC integration            ....      24.471 sec  (  5.9% of F)
    Basis function eval.    ....       4.607 sec  ( 18.8% of XC)
    Density eval.           ....      10.032 sec  ( 41.0% of XC)
    XC-Functional eval.     ....       0.270 sec  (  1.1% of XC)
    XC-Potential eval.      ....       6.076 sec  ( 24.8% of XC)
Diagonalization             ....       8.241 sec  (  1.7%)
Density matrix formation    ....       1.653 sec  (  0.3%)
Population analysis         ....       2.590 sec  (  0.5%)
Initial guess               ....       4.190 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       8.882 sec  (  1.8%)
SOSCF solution              ....       9.851 sec  (  2.0%)
Grid generation             ....      18.528 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 876.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2457.502088388928
-------------------------   --------------------



           ************************************************************
           *        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                  ...  592
Basis set dimensions             ... 2340
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 ( 17.9 sec)
RI-J gradient            (SHARK) ... done (  7.5 sec)
COSX-gradient                    ... done ( 87.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1494 FIXED CARTESIAN COORDINATES
   1   C   :    0.019115783   -0.051356731    0.006261176
   2   H   :    0.005115682    0.015146575    0.011261941
   3   H   :    0.007023869    0.002879331   -0.003233263
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 562   Q   :    0.014816719    0.013428134    0.225821794
 563   Q   :   -0.152963607    0.158407609   -0.217689566
 564   Q   :    0.229608308   -0.139561512   -0.074489470
 565   Q   :   -0.076324345    0.001731187    0.286117990
 566   Q   :   -0.273492919    0.125954110    0.045100478
 567   Q   :    0.149413227    0.010422109   -0.217620351
 568   Q   :    0.118910061   -0.128971730    0.173755718
 569   Q   :   -0.016133641    0.227183848   -0.154385343
 570   Q   :   -0.179768363   -0.151639388    0.091666359
 571   Q   :    0.185029429   -0.067422090    0.049632768
 572   Q   :    0.049645709   -0.283733404   -0.056093247
 573   Q   :   -0.252085547    0.107480800    0.008394155
 574   Q   :    0.200225847    0.176932303    0.053636685
 575   Q   :   -0.246312626   -0.112608993    0.046768210
 576   Q   :    0.120846961    0.074445787   -0.222509628
 577   Q   :    0.129281102    0.042159560    0.170733103
 578   Q   :    0.167154421    0.067355922    0.196603870
 579   Q   :   -0.058889224   -0.248105294   -0.099238539
 580   Q   :   -0.118398802    0.179642519   -0.102881472
 581   Q   :    0.131010596   -0.171523196    0.156184551
 582   Q   :   -0.246609178    0.061809299   -0.024881449
 583   Q   :    0.116360793    0.100065728   -0.122578526
 584   Q   :   -0.047591461    0.278905079   -0.073224838
 585   Q   :   -0.100374116   -0.122670568    0.248943080
 586   Q   :    0.134818202   -0.153844509   -0.188802645
 587   Q   :   -0.310717098    0.042915078    0.041562291
 588   Q   :    0.114678140   -0.286501617   -0.109235046
 589   Q   :    0.198007673    0.248692143    0.069014105
 590   Q   :   -0.196620531    0.109363380   -0.154602246
 591   Q   :    0.047586741   -0.282771541    0.031443876
 592   Q   :    0.136086377    0.169172741    0.119521914

Difference to translation invariance:
           :   -0.0000837676    0.0007049777   -0.0000957377

Difference to rotation invariance:
           :   -0.0157687141    0.0034250492    0.0179733293

Norm of the cartesian gradient     ...    6.1674924975
RMS gradient                       ...    0.1463481204
MAX gradient                       ...    0.3249536017

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

Total SCF gradient time            ...      141.780 sec

One electron gradient       ....      17.905 sec  ( 12.6%)
RI-J Coulomb gradient       ....       7.528 sec  (  5.3%)
COSX gradient               ....      87.607 sec  ( 61.8%)
XC gradient                 ....      11.335 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 633.6 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                                         ... final087.orca.gbw
Electron density                                ... final087.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (18.983710, 23.302962 20.114164)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.39977      -1.74950       1.41906
Nuclear contribution   :      7.82003      -5.03062      -3.50378
                        -----------------------------------------
Total Dipole Moment    :      7.42026      -6.78012      -2.08473
                        -----------------------------------------
Magnitude (a.u.)       :     10.26529
Magnitude (Debye)      :     26.09230



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001953     0.001741     0.001477 
Rotational constants in MHz :    58.563298    52.182264    44.268296 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -5.528763    -5.169320    -6.934490 
x,y,z [Debye]:   -14.053000   -13.139368   -17.626072 

 

Timings for individual modules:

Sum of individual times         ...      644.981 sec (=  10.750 min)
GTO integral calculation        ...       10.810 sec (=   0.180 min)   1.7 %
SCF iterations                  ...      488.283 sec (=   8.138 min)  75.7 %
SCF Gradient evaluation         ...      145.888 sec (=   2.431 min)  22.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 10 minutes 52 seconds 435 msec
