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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final027.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.48  12.05  9.82  #1
| 28>   H  11.89  11.07  9.48  #2
| 29>   H  12.43  12.59  10.16  #3
| 30>   C  10.39  12.03  10.89  #4
| 31>   H  10.18  13.06  11.21  #5
| 32>   H  9.41  11.73  10.6  #6
| 33>   C  10.83  11.26  12.19  #7
| 34>   H  10.24  11.65  12.98  #8
| 35>   H  11.93  11.36  12.47  #9
| 36>   C  10.43  9.76  12.17  #10
| 37>   H  11.28  9.25  11.57  #11
| 38>   H  9.46  9.51  11.67  #12
| 39>   O  10.35  9.14  13.5  #13
| 40>   H  11.24  8.77  13.64  #14
| 41>   O  10.93  12.84  8.72  #15
| 42>   H  10.29  12.33  8.2  #16
| 43>   O  9.16  11.59  6.89  #17
| 44>   H  9.26  10.8  7.4  #18
| 45>   H  8.3  11.98  7.2  #19
| 46>   O  11.98  8.77  9.21  #20
| 47>   H  11.89  7.84  8.96  #21
| 48>   H  12.17  9.15  8.36  #22
| 49>   O  14.98  10.73  13.03  #23
| 50>   H  14.98  11.67  12.84  #24
| 51>   H  14.9  10.14  12.29  #25
| 52>   O  9.4  9.12  8.11  #26
| 53>   H  9.13  8.21  7.86  #27
| 54>   H  10.21  9.06  8.61  #28
| 55>   O  13.42  12.8  7.05  #29
| 56>   H  12.56  12.85  7.48  #30
| 57>   H  14.04  12.38  7.64  #31
| 58>   O  7.11  7.18  12.09  #32
| 59>   H  7.12  7.92  11.5  #33
| 60>   H  8.02  7.11  12.43  #34
| 61>   O  13.16  9.11  14.73  #35
| 62>   H  13.63  9.97  14.52  #36
| 63>   H  13.81  8.42  14.49  #37
| 64>   O  10.81  6.29  8.06  #38
| 65>   H  10.33  6.37  7.25  #39
| 66>   H  11.64  5.73  7.92  #40
| 67>   O  10.8  10.75  4.91  #41
| 68>   H  10.77  10.14  4.15  #42
| 69>   H  9.84  10.84  5.13  #43
| 70>   O  14.02  8.75  17.44  #44
| 71>   H  13.58  8.5  16.62  #45
| 72>   H  14.89  8.43  17.3  #46
| 73>   O  9.76  6.36  12.88  #47
| 74>   H  9.82  6.97  13.54  #48
| 75>   H  9.85  5.47  13.29  #49
| 76>   O  8.78  8.21  15.18  #50
| 77>   H  9.31  8.84  14.61  #51
| 78>   H  8.55  8.69  16.01  #52
| 79>   O  14.33  9.35  10.61  #53
| 80>   H  14.73  9.96  9.92  #54
| 81>   H  13.48  9.09  10.15  #55
| 82>   O  5.57  5.22  11.23  #56
| 83>   H  5.47  4.54  11.92  #57
| 84>   H  6.14  5.93  11.63  #58
| 85>   O  8.27  11.56  15.14  #59
| 86>   H  8.86  11.05  15.71  #60
| 87>   H  7.54  10.98  14.95  #61
| 88>   O  14.08  13.51  10.25  #62
| 89>   H  13.8  13.76  11.12  #63
| 90>   H  14.14  14.31  9.67  #64
| 91>   O  13.47  12.29  15.2  #65
| 92>   H  14.44  12.28  15.34  #66
| 93>   H  13.3  12.74  14.4  #67
| 94>   O  15.96  8.38  14.17  #68
| 95>   H  16.76  8.19  13.64  #69
| 96>   H  15.71  9.29  13.84  #70
| 97>   O  15.41  11.47  9  #71
| 98>   H  16.23  11.89  9.26  #72
| 99>   H  14.68  11.82  9.56  #73
|100>   O  10.78  13.02  15.87  #74
|101>   H  11.69  12.74  15.7  #75
|102>   H  10.2  12.74  15.2  #76
|103>   O  7.24  9.32  10.11  #77
|104>   H  6.62  9.81  9.6  #78
|105>   H  8.03  9.18  9.56  #79
|106>   O  14.36  14.8  5.49  #80
|107>   H  14.04  14.02  5.99  #81
|108>   H  15.32  14.73  5.31  #82
|109>   O  8.58  14.27  14.07  #83
|110>   H  8.37  13.43  14.48  #84
|111>   H  8.03  14.31  13.26  #85
|112>   O  12.86  9.71  6.72  #86
|113>   H  12.31  10.16  6.08  #87
|114>   H  13.79  10.14  6.61  #88
|115>   O  6.81  12.63  7.6  #89
|116>   H  7.09  13.54  7.81  #90
|117>   H  6.04  12.48  8.16  #91
|118>   O  13.89  5.84  13.57  #92
|119>   H  14.66  6.28  13.97  #93
|120>   H  14.12  6.1  12.66  #94
|121>   O  10.72  15.41  9.09  #95
|122>   H  10.91  14.43  8.96  #96
|123>   H  11.26  15.9  8.4  #97
|124>   Q  0.6645  19.33$  10.39$  13.85$
|125>   Q  0.6645  18.74$  11.84$  13.58$
|126>   Q  -1.3290  19.28$  11.26$  13.95$
|127>   Q  0.6645  1.85$  8.62$  18.54$
|128>   Q  0.6645  2.74$  8.16$  17.51$
|129>   Q  -1.3290  2.11$  8.58$  17.77$
|130>   Q  0.6645  20.07$  16.5$  11.57$
|131>   Q  0.6645  21.56$  16.62$  11.99$
|132>   Q  -1.3290  20.79$  16.28$  11.95$
|133>   Q  0.6645  19.53$  5.4$  10.36$
|134>   Q  0.6645  19.71$  5.82$  8.84$
|135>   Q  -1.3290  19.42$  5.89$  9.64$
|136>   Q  0.6645  5.65$  17.6$  4.95$
|137>   Q  0.6645  5.77$  16.71$  3.71$
|138>   Q  -1.3290  5.9$  16.92$  4.51$
|139>   Q  0.6645  8.88$  19.23$  13.5$
|140>   Q  0.6645  7.6$  18.36$  13.66$
|141>   Q  -1.3290  8.06$  19.03$  13.39$
|142>   Q  0.6645  13.32$  11.37$  19.77$
|143>   Q  0.6645  14.1$  10.78$  20.92$
|144>   Q  -1.3290  13.49$  11.22$  20.58$
|145>   Q  0.6645  10.76$  7.89$  16.72$
|146>   Q  0.6645  11.88$  7.13$  17.37$
|147>   Q  -1.3290  11.09$  7.31$  17.2$
|148>   Q  0.6645  5.21$  15.64$  5.6$
|149>   Q  0.6645  4.37$  14.55$  5.63$
|150>   Q  -1.3290  4.63$  15.2$  5.99$
|151>   Q  0.6645  16.48$  14.66$  9.97$
|152>   Q  0.6645  16.01$  15.73$  10.99$
|153>   Q  -1.3290  16.55$  15.23$  10.6$
|154>   Q  0.6645  7.69$  6.68$  15.32$
|155>   Q  0.6645  7.09$  5.64$  16.27$
|156>   Q  -1.3290  7.55$  5.91$  15.63$
|157>   Q  0.6645  4.1$  5.55$  10.02$
|158>   Q  0.6645  2.62$  5.74$  9.87$
|159>   Q  -1.3290  3.41$  5.77$  9.61$
|160>   Q  0.6645  3.64$  13.3$  19.34$
|161>   Q  0.6645  4.57$  13.14$  18.07$
|162>   Q  -1.3290  3.87$  13.38$  18.52$
|163>   Q  0.6645  19.65$  6.44$  14.73$
|164>   Q  0.6645  18.81$  7.21$  15.7$
|165>   Q  -1.3290  19.39$  7.13$  15.09$
|166>   Q  0.6645  10.09$  5.92$  11.17$
|167>   Q  0.6645  10.23$  5.49$  9.6$
|168>   Q  -1.3290  10.03$  5.41$  10.44$
|169>   Q  0.6645  14.88$  16.63$  6.23$
|170>   Q  0.6645  15.31$  17.76$  5.32$
|171>   Q  -1.3290  15.33$  17.28$  6.01$
|172>   Q  0.6645  12.22$  17.57$  7.05$
|173>   Q  0.6645  11.91$  16.41$  6.15$
|174>   Q  -1.3290  12.03$  16.78$  6.88$
|175>   Q  0.6645  17.84$  19.34$  13.4$
|176>   Q  0.6645  17.08$  19.86$  12.13$
|177>   Q  -1.3290  17.72$  19.48$  12.56$
|178>   Q  0.6645  17.53$  5.56$  7.3$
|179>   Q  0.6645  17.02$  4.08$  7.42$
|180>   Q  -1.3290  17.5$  4.72$  7.12$
|181>   Q  0.6645  9.67$  18.26$  4.25$
|182>   Q  0.6645  11.05$  19.1$  4.34$
|183>   Q  -1.3290  10.19$  18.95$  4.19$
|184>   Q  0.6645  13.4$  17.16$  17.05$
|185>   Q  0.6645  12.74$  15.8$  17.67$
|186>   Q  -1.3290  13.31$  16.5$  17.6$
|187>   Q  0.6645  1.89$  13.6$  5.58$
|188>   Q  0.6645  2.06$  12.47$  4.42$
|189>   Q  -1.3290  2.3$  13.07$  5.03$
|190>   Q  0.6645  3.02$  10.23$  5.55$
|191>   Q  0.6645  3.47$  8.95$  6.24$
|192>   Q  -1.3290  3.57$  9.76$  5.92$
|193>   Q  0.6645  6.75$  1.87$  8.6$
|194>   Q  0.6645  6.7$  1.19$  9.94$
|195>   Q  -1.3290  6.99$  1.32$  9.17$
|196>   Q  0.6645  13.71$  13.5$  1.11$
|197>   Q  0.6645  13.59$  13.06$  -0.46$
|198>   Q  -1.3290  13.71$  13.61$  0.21$
|199>   Q  0.6645  15.65$  4.81$  17.34$
|200>   Q  0.6645  16.74$  3.73$  17.55$
|201>   Q  -1.3290  16.42$  4.45$  17.25$
|202>   Q  0.6645  15.94$  21.58$  10.88$
|203>   Q  0.6645  15.14$  20.99$  11.88$
|204>   Q  -1.3290  15.78$  20.98$  11.37$
|205>   Q  0.6645  11.85$  20.53$  16.66$
|206>   Q  0.6645  10.42$  20.45$  16.05$
|207>   Q  -1.3290  11$  20.37$  16.67$
|208>   Q  0.6645  13.39$  0.92$  7.41$
|209>   Q  0.6645  12.67$  2.04$  6.59$
|210>   Q  -1.3290  13.3$  1.49$  6.79$
|211>   Q  0.6645  10.29$  7.89$  18.94$
|212>   Q  0.6645  10.16$  8.76$  20.12$
|213>   Q  -1.3290  9.88$  8.19$  19.58$
|214>   Q  0.6645  13.47$  11.83$  17.17$
|215>   Q  0.6645  13.92$  10.63$  17.86$
|216>   Q  -1.3290  13.78$  11.45$  17.78$
|217>   Q  0.6645  10.86$  16.19$  14.42$
|218>   Q  0.6645  10.23$  14.99$  13.75$
|219>   Q  -1.3290  10.75$  15.64$  13.8$
|220>   Q  0.6645  6.26$  20.55$  10.67$
|221>   Q  0.6645  5.15$  21.4$  10.06$
|222>   Q  -1.3290  5.61$  21.07$  10.68$
|223>   Q  0.6645  1.06$  8.83$  12.58$
|224>   Q  0.6645  0.7$  8.68$  14.16$
|225>   Q  -1.3290  1.16$  8.57$  13.42$
|226>   Q  0.6645  6.65$  4.78$  9.76$
|227>   Q  0.6645  8.04$  4.97$  9.63$
|228>   Q  -1.3290  7.31$  4.73$  9.37$
|229>   Q  0.6645  9.69$  12.41$  2.29$
|230>   Q  0.6645  10.96$  13.14$  2.49$
|231>   Q  -1.3290  10.38$  12.78$  2.03$
|232>   Q  0.6645  1.43$  16.19$  6.13$
|233>   Q  0.6645  3.02$  16.59$  5.95$
|234>   Q  -1.3290  2.14$  16.57$  5.79$
|235>   Q  0.6645  13.21$  5.17$  17.43$
|236>   Q  0.6645  14.26$  5.94$  18.27$
|237>   Q  -1.3290  13.9$  5.68$  17.58$
|238>   Q  0.6645  15.04$  2.54$  11.16$
|239>   Q  0.6645  14.4$  2.94$  9.85$
|240>   Q  -1.3290  14.58$  2.44$  10.5$
|241>   Q  0.6645  18.1$  16.53$  10.53$
|242>   Q  0.6645  18.52$  18$  10.85$
|243>   Q  -1.3290  18.55$  17.25$  10.44$
|244>   Q  0.6645  11.08$  14.64$  4.45$
|245>   Q  0.6645  10.62$  15.75$  3.49$
|246>   Q  -1.3290  10.71$  15.35$  4.25$
|247>   Q  0.6645  7.51$  10.44$  19.1$
|248>   Q  0.6645  8.3$  11.78$  19.59$
|249>   Q  -1.3290  8.05$  11.13$  19.1$
|250>   Q  0.6645  16.03$  11.21$  6.25$
|251>   Q  0.6645  16.4$  9.86$  5.97$
|252>   Q  -1.3290  15.89$  10.48$  5.97$
|253>   Q  0.6645  15.82$  2.4$  8.58$
|254>   Q  0.6645  14.94$  2.46$  7.43$
|255>   Q  -1.3290  15.56$  2.74$  7.89$
|256>   Q  0.6645  20.32$  14.51$  10.82$
|257>   Q  0.6645  20.53$  13.32$  10.09$
|258>   Q  -1.3290  20.13$  14.02$  10.21$
|259>   Q  0.6645  10.29$  7.15$  1.33$
|260>   Q  0.6645  9.82$  7.97$  0.15$
|261>   Q  -1.3290  9.72$  7.57$  0.89$
|262>   Q  0.6645  13.59$  3.01$  16.47$
|263>   Q  0.6645  15.02$  2.37$  16.69$
|264>   Q  -1.3290  14.17$  2.46$  16.79$
|265>   Q  0.6645  4.66$  13.34$  12.42$
|266>   Q  0.6645  4.31$  14.59$  13$
|267>   Q  -1.3290  4.28$  13.79$  12.97$
|268>   Q  0.6645  11.6$  19.88$  11.2$
|269>   Q  0.6645  11.65$  18.44$  11.58$
|270>   Q  -1.3290  11.78$  19.29$  11.7$
|271>   Q  0.6645  19.93$  15.58$  6.94$
|272>   Q  0.6645  19.68$  14.94$  8.31$
|273>   Q  -1.3290  19.55$  15.49$  7.68$
|274>   Q  0.6645  9.95$  4.02$  5.98$
|275>   Q  0.6645  11.52$  4.14$  6.09$
|276>   Q  -1.3290  10.76$  3.78$  5.87$
|277>   Q  0.6645  14.19$  2.43$  14.11$
|278>   Q  0.6645  14.85$  3.75$  13.68$
|279>   Q  -1.3290  14.85$  2.95$  13.99$
|280>   Q  0.6645  4.21$  9.63$  2.33$
|281>   Q  0.6645  4.43$  8.96$  3.7$
|282>   Q  -1.3290  4$  9.16$  3.01$
|283>   Q  0.6645  13.19$  20.44$  12.94$
|284>   Q  0.6645  13.18$  22.09$  13.18$
|285>   Q  -1.3290  13.46$  21.22$  13.22$
|286>   Q  0.6645  5.8$  12.43$  16.55$
|287>   Q  0.6645  6.72$  12.14$  17.69$
|288>   Q  -1.3290  6.24$  12.64$  17.2$
|289>   Q  0.6645  14.33$  9.44$  4.17$
|290>   Q  0.6645  13.25$  9.71$  3.06$
|291>   Q  -1.3290  13.96$  9.87$  3.52$
|292>   Q  0.6645  16.84$  8.02$  4.73$
|293>   Q  0.6645  18.3$  7.9$  5.14$
|294>   Q  -1.3290  17.65$  8.29$  4.82$
|295>   Q  0.6645  6.63$  16.42$  17.73$
|296>   Q  0.6645  5.14$  16.34$  17.23$
|297>   Q  -1.3290  5.86$  16.73$  17.51$
|298>   Q  0.6645  11.72$  7.56$  4.51$
|299>   Q  0.6645  12.54$  8.41$  5.47$
|300>   Q  -1.3290  12.45$  7.9$  4.8$
|301>   Q  0.6645  10.23$  15.02$  20.39$
|302>   Q  0.6645  8.95$  15.6$  19.61$
|303>   Q  -1.3290  9.5$  15.01$  19.91$
|304>   Q  0.6645  12.03$  2.31$  14.23$
|305>   Q  0.6645  12.31$  2.36$  12.68$
|306>   Q  -1.3290  12.45$  2.18$  13.48$
|307>   Q  0.6645  17.21$  4.35$  15.5$
|308>   Q  0.6645  16.65$  3.52$  14.35$
|309>   Q  -1.3290  17.23$  4.02$  14.72$
|310>   Q  0.6645  4.16$  3.16$  10.67$
|311>   Q  0.6645  4.19$  3.82$  9.18$
|312>   Q  -1.3290  3.97$  3.26$  9.81$
|313>   Q  0.6645  6.46$  21.09$  14.94$
|314>   Q  0.6645  7.05$  21.17$  13.43$
|315>   Q  -1.3290  6.72$  21.48$  14.17$
|316>   Q  0.6645  15.44$  16.56$  1.1$
|317>   Q  0.6645  15.38$  17.01$  2.62$
|318>   Q  -1.3290  15.76$  16.75$  1.88$
|319>   Q  0.6645  4.29$  9.9$  9.69$
|320>   Q  0.6645  3.98$  10.57$  8.32$
|321>   Q  -1.3290  4.35$  10.51$  9.07$
|322>   Q  0.6645  4.68$  2.23$  15.69$
|323>   Q  0.6645  5.98$  1.92$  16.22$
|324>   Q  -1.3290  5.18$  1.78$  16.12$
|325>   Q  0.6645  19.97$  12.26$  7.68$
|326>   Q  0.6645  21.34$  12.42$  7.09$
|327>   Q  -1.3290  20.79$  12.34$  7.71$
|328>   Q  0.6645  7.89$  6.32$  6.13$
|329>   Q  0.6645  7.91$  5.17$  7.24$
|330>   Q  -1.3290  8.23$  5.63$  6.6$
|331>   Q  0.6645  12.28$  8.56$  21.37$
|332>   Q  0.6645  12.06$  10.08$  21.07$
|333>   Q  -1.3290  11.82$  9.25$  21.22$
|334>   Q  0.6645  17.37$  9.23$  20.23$
|335>   Q  0.6645  16.31$  8.34$  20.96$
|336>   Q  -1.3290  16.99$  8.49$  20.48$
|337>   Q  0.6645  14.52$  7.36$  21.97$
|338>   Q  0.6645  14.08$  7.97$  20.57$
|339>   Q  -1.3290  14.33$  7.99$  21.38$
|340>   Q  0.6645  17.31$  6.49$  19.9$
|341>   Q  0.6645  16.73$  5.56$  18.85$
|342>   Q  -1.3290  16.9$  5.78$  19.62$
|343>   Q  0.6645  9.15$  7.84$  4.37$
|344>   Q  0.6645  9.91$  7.86$  3.05$
|345>   Q  -1.3290  9.83$  7.79$  3.86$
|346>   Q  0.6645  10.53$  20.12$  9.1$
|347>   Q  0.6645  11.73$  21.13$  9.34$
|348>   Q  -1.3290  11.06$  20.68$  9.55$
|349>   Q  0.6645  1.18$  14.83$  10.16$
|350>   Q  0.6645  1.68$  16.02$  9.29$
|351>   Q  -1.3290  1.58$  15.19$  9.52$
|352>   Q  0.6645  4.59$  15.08$  7.9$
|353>   Q  0.6645  3.75$  15.09$  9.21$
|354>   Q  -1.3290  4.46$  15.13$  8.73$
|355>   Q  0.6645  7.41$  16.26$  9.65$
|356>   Q  0.6645  7.18$  17.52$  10.52$
|357>   Q  -1.3290  7.18$  16.68$  10.33$
|358>   Q  0.6645  0.92$  12.64$  10.74$
|359>   Q  0.6645  0.02$  12.31$  9.5$
|360>   Q  -1.3290  0.25$  12.31$  10.34$
|361>   Q  0.6645  10.46$  11.22$  16.9$
|362>   Q  0.6645  9.48$  10.51$  17.8$
|363>   Q  -1.3290  10.04$  10.54$  17.19$
|364>   Q  0.6645  11.06$  9.66$  1.27$
|365>   Q  0.6645  11.29$  10.9$  2.09$
|366>   Q  -1.3290  11.26$  10.08$  1.95$
|367>   Q  0.6645  18.8$  10.9$  20.08$
|368>   Q  0.6645  17.93$  11.65$  19.04$
|369>   Q  -1.3290  18.22$  10.96$  19.47$
|370>   Q  0.6645  13.62$  15.83$  8.13$
|371>   Q  0.6645  14.79$  16.43$  9.1$
|372>   Q  -1.3290  14.35$  15.86$  8.61$
|373>   Q  0.6645  13.02$  19.81$  5.02$
|374>   Q  0.6645  13.15$  18.39$  4.91$
|375>   Q  -1.3290  12.82$  19.04$  5.21$
|376>   Q  0.6645  16.31$  16.1$  14.7$
|377>   Q  0.6645  15.1$  17.01$  14.7$
|378>   Q  -1.3290  15.65$  16.49$  14.37$
|379>   Q  0.6645  14.26$  -0.5$  9.46$
|380>   Q  0.6645  13.71$  0.9$  9.73$
|381>   Q  -1.3290  13.68$  0.11$  9.41$
|382>   Q  0.6645  4.8$  17.62$  8.26$
|383>   Q  0.6645  3.34$  17.97$  8.65$
|384>   Q  -1.3290  4.15$  18.15$  8.42$
|385>   Q  0.6645  16.53$  9.91$  1.21$
|386>   Q  0.6645  15.78$  9.7$  2.42$
|387>   Q  -1.3290  16.43$  9.58$  1.94$
|388>   Q  0.6645  7.24$  14.43$  17.11$
|389>   Q  0.6645  8.13$  15.11$  16.14$
|390>   Q  -1.3290  7.81$  14.98$  16.88$
|391>   Q  0.6645  8.14$  17.79$  18.96$
|392>   Q  0.6645  9.49$  17.83$  19.82$
|393>   Q  -1.3290  8.7$  17.54$  19.57$
|394>   Q  0.6645  10.25$  17.59$  1.45$
|395>   Q  0.6645  10.36$  16.12$  1.28$
|396>   Q  -1.3290  10.09$  16.84$  1.67$
|397>   Q  0.6645  7.39$  16.11$  14.11$
|398>   Q  0.6645  6.73$  16.64$  15.48$
|399>   Q  -1.3290  7.17$  16.68$  14.74$
|400>   Q  0.6645  17.15$  12.83$  3.73$
|401>   Q  0.6645  17.09$  14.43$  3.63$
|402>   Q  -1.3290  16.79$  13.62$  3.73$
|403>   Q  0.6645  4.91$  7.14$  14.81$
|404>   Q  0.6645  5.78$  5.89$  14.7$
|405>   Q  -1.3290  5.07$  6.32$  14.82$
|406>   Q  0.6645  1.38$  6.11$  12.25$
|407>   Q  0.6645  0.4$  6.42$  11.02$
|408>   Q  -1.3290  1.1$  6.12$  11.43$
|409>   Q  0.6645  18.16$  12.25$  6.02$
|410>   Q  0.6645  17.74$  13.12$  7.28$
|411>   Q  -1.3290  18$  12.41$  6.87$
|412>   Q  0.6645  6.07$  8.93$  1.69$
|413>   Q  0.6645  5.45$  9.76$  0.53$
|414>   Q  -1.3290  5.88$  9.66$  1.24$
|415>   Q  0.6645  15.22$  15.73$  18.14$
|416>   Q  0.6645  16.65$  15.13$  18.42$
|417>   Q  -1.3290  16.1$  15.72$  18.17$
|418>   Q  0.6645  4.36$  10.01$  13.84$
|419>   Q  0.6645  3.16$  8.98$  13.76$
|420>   Q  -1.3290  3.95$  9.27$  13.67$
|421>   Q  0.6645  9.16$  0.97$  17.62$
|422>   Q  0.6645  10.44$  0.26$  17.73$
|423>   Q  -1.3290  9.98$  0.94$  17.72$
|424>   Q  0.6645  3.17$  5.96$  14.14$
|425>   Q  0.6645  1.86$  6.55$  14.29$
|426>   Q  -1.3290  2.36$  5.94$  14.14$
|427>   Q  0.6645  18.34$  18.74$  5.59$
|428>   Q  0.6645  17.82$  17.36$  6.03$
|429>   Q  -1.3290  18.32$  17.9$  5.62$
|430>   Q  0.6645  12.82$  13.15$  3.99$
|431>   Q  0.6645  11.68$  12.46$  4.58$
|432>   Q  -1.3290  12.02$  13.02$  4.07$
|433>   Q  0.6645  3.67$  19.18$  5.24$
|434>   Q  0.6645  4.22$  18.71$  6.63$
|435>   Q  -1.3290  4.23$  18.84$  5.77$
|436>   Q  0.6645  16.34$  6.9$  6.52$
|437>   Q  0.6645  17.11$  7.98$  7.51$
|438>   Q  -1.3290  16.7$  7.23$  7.26$
|439>   Q  0.6645  17.59$  12.13$  11.08$
|440>   Q  0.6645  18.45$  12.83$  10.1$
|441>   Q  -1.3290  17.97$  12.21$  10.36$
|442>   Q  0.6645  10.25$  14.94$  18.26$
|443>   Q  0.6645  10.72$  14.33$  16.84$
|444>   Q  -1.3290  10.77$  14.85$  17.58$
|445>   Q  0.6645  4.73$  12.08$  10.11$
|446>   Q  0.6645  4.82$  13.56$  9.83$
|447>   Q  -1.3290  4.92$  12.88$  10.33$
|448>   Q  0.6645  3.95$  5.86$  16.7$
|449>   Q  0.6645  3.72$  5.99$  18.13$
|450>   Q  -1.3290  3.68$  6.23$  17.36$
|451>   Q  0.6645  8.08$  8.56$  18.42$
|452>   Q  0.6645  6.55$  8.87$  18.14$
|453>   Q  -1.3290  7.38$  8.6$  17.97$
|454>   Q  0.6645  3.31$  8.02$  10.87$
|455>   Q  0.6645  3.65$  9.01$  11.8$
|456>   Q  -1.3290  3.53$  8.76$  11.03$
|457>   Q  0.6645  13.81$  16.01$  3.99$
|458>   Q  0.6645  13.16$  16.87$  2.95$
|459>   Q  -1.3290  13.72$  16.72$  3.55$
|460>   Q  0.6645  17.44$  8.85$  17.07$
|461>   Q  0.6645  16.63$  8.17$  15.86$
|462>   Q  -1.3290  16.97$  8.24$  16.67$
|463>   Q  0.6645  4.98$  2.19$  12.99$
|464>   Q  0.6645  4.37$  3.41$  13.47$
|465>   Q  -1.3290  4.78$  2.97$  12.92$
|466>   Q  0.6645  5.3$  10.21$  5.62$
|467>   Q  0.6645  6.18$  11.48$  5.72$
|468>   Q  -1.3290  5.94$  10.72$  5.4$
|469>   Q  0.6645  13.08$  5.02$  20.61$
|470>   Q  0.6645  11.93$  5.11$  19.66$
|471>   Q  -1.3290  12.51$  5.41$  20.16$
|472>   Q  0.6645  8.44$  13.73$  20.85$
|473>   Q  0.6645  8.65$  12.86$  22.1$
|474>   Q  -1.3290  8.23$  13.06$  21.39$
|475>   Q  0.6645  15.24$  6.45$  3.99$
|476>   Q  0.6645  14.46$  7.22$  4.94$
|477>   Q  -1.3290  15.15$  6.87$  4.69$
|478>   Q  0.6645  7.83$  1.6$  13.74$
|479>   Q  0.6645  8.53$  1.81$  12.28$
|480>   Q  -1.3290  8.41$  1.88$  13.17$
|481>   Q  0.6645  18.03$  6.45$  17.36$
|482>   Q  0.6645  19$  5.26$  17.5$
|483>   Q  -1.3290  18.77$  6.07$  17.53$
|484>   Q  0.6645  4.66$  19.13$  14.71$
|485>   Q  0.6645  4.92$  18.1$  13.63$
|486>   Q  -1.3290  4.56$  18.79$  13.97$
|487>   Q  0.6645  14.29$  19.33$  15.6$
|488>   Q  0.6645  13.12$  18.6$  14.93$
|489>   Q  -1.3290  13.8$  18.67$  15.42$
|490>   Q  0.6645  4.52$  12.53$  4.18$
|491>   Q  0.6645  5.62$  11.75$  3.75$
|492>   Q  -1.3290  5.17$  12.41$  3.71$
|493>   Q  0.6645  10.73$  3.16$  17.94$
|494>   Q  0.6645  10.86$  4.67$  17.43$
|495>   Q  -1.3290  10.93$  4.02$  18$
|496>   Q  0.6645  7.26$  4.02$  19.82$
|497>   Q  0.6645  6.05$  3.38$  19.36$
|498>   Q  -1.3290  6.86$  3.38$  19.54$
|499>   Q  0.6645  7.32$  12.38$  2.77$
|500>   Q  0.6645  7.46$  11.17$  1.9$
|501>   Q  -1.3290  7.71$  11.74$  2.46$
|502>   Q  0.6645  15.37$  5.65$  10.51$
|503>   Q  0.6645  14.9$  7.15$  10.53$
|504>   Q  -1.3290  14.85$  6.31$  10.68$
|505>   Q  0.6645  17.83$  18.35$  8.68$
|506>   Q  0.6645  16.71$  18.38$  7.67$
|507>   Q  -1.3290  17.23$  18.71$  8.25$
|508>   Q  0.6645  11.3$  16.48$  11.91$
|509>   Q  0.6645  11.64$  16.2$  10.42$
|510>   Q  -1.3290  11.7$  16.59$  11.2$
|511>   Q  0.6645  4.64$  12.26$  14.47$
|512>   Q  0.6645  3.79$  11.58$  15.63$
|513>   Q  -1.3290  4.46$  11.66$  15.07$
|514>   Q  0.6645  17.23$  14.22$  15.86$
|515>   Q  0.6645  18.45$  14.99$  15.01$
|516>   Q  -1.3290  17.65$  14.85$  15.38$
|517>   Q  0.6645  18.93$  9.24$  7.43$
|518>   Q  0.6645  17.83$  10.45$  7.59$
|519>   Q  -1.3290  18.18$  9.64$  7.62$
|520>   Q  0.6645  18.23$  13.43$  19.68$
|521>   Q  0.6645  18.54$  13.78$  18.19$
|522>   Q  -1.3290  18.06$  13.48$  18.84$
|523>   Q  0.6645  8.25$  21.25$  6.48$
|524>   Q  0.6645  9.14$  20.31$  5.62$
|525>   Q  -1.3290  8.87$  20.73$  6.32$
|526>   Q  0.6645  16.31$  11.58$  16.16$
|527>   Q  0.6645  15.46$  12.6$  16.95$
|528>   Q  -1.3290  15.91$  12.31$  16.3$
|529>   Q  0.6645  18.67$  10.93$  15.82$
|530>   Q  0.6645  18.66$  10.5$  17.31$
|531>   Q  -1.3290  18.32$  10.67$  16.56$
|532>   Q  0.6645  7.24$  14.87$  11.31$
|533>   Q  0.6645  6.5$  13.66$  11.16$
|534>   Q  -1.3290  7.1$  14.1$  11.43$
|535>   Q  0.6645  5.21$  13.18$  1.65$
|536>   Q  0.6645  6.11$  13.5$  0.44$
|537>   Q  -1.3290  5.36$  13.38$  0.86$
|538>   Q  0.6645  2.07$  13.65$  12.85$
|539>   Q  0.6645  0.62$  13.87$  12.89$
|540>   Q  -1.3290  1.35$  13.9$  12.55$
|541>   Q  0.6645  4.83$  16.52$  11.13$
|542>   Q  0.6645  3.63$  16.8$  11.86$
|543>   Q  -1.3290  4.4$  16.54$  11.81$
|544>   Q  0.6645  13.84$  17.11$  11.08$
|545>   Q  0.6645  14.99$  17.2$  12.12$
|546>   Q  -1.3290  14.64$  17.21$  11.34$
|547>   Q  0.6645  17.53$  5.15$  9.98$
|548>   Q  0.6645  17.28$  3.79$  10.21$
|549>   Q  -1.3290  17.08$  4.56$  10.3$
|550>   Q  0.6645  2.06$  10.62$  17.23$
|551>   Q  0.6645  2.46$  12.06$  17.48$
|552>   Q  -1.3290  2.39$  11.35$  17$
|553>   Q  0.6645  12.79$  4.66$  14.72$
|554>   Q  0.6645  11.42$  4.25$  15.32$
|555>   Q  -1.3290  12.26$  4.36$  15.31$
|556>   Q  0.6645  17.05$  13.72$  13.41$
|557>   Q  0.6645  17.98$  13.93$  12.31$
|558>   Q  -1.3290  17.59$  13.47$  12.85$
|559>   Q  0.6645  8.63$  0.74$  10.03$
|560>   Q  0.6645  9.69$  0.06$  10.73$
|561>   Q  -1.3290  9.22$  0.69$  10.61$
|562>   Q  0.6645  14.59$  20.18$  6.74$
|563>   Q  0.6645  15.58$  21.29$  7.37$
|564>   Q  -1.3290  15.22$  20.81$  6.78$
|565>   Q  0.6645  14.36$  11.74$  3.01$
|566>   Q  0.6645  15.16$  12.92$  3.06$
|567>   Q  -1.3290  14.5$  12.49$  2.82$
|568>   Q  0.6645  18.88$  11.65$  3.37$
|569>   Q  0.6645  17.68$  10.76$  3.64$
|570>   Q  -1.3290  18.29$  11.3$  3.84$
|571>   Q  0.6645  8.2$  15.71$  7.44$
|572>   Q  0.6645  8.93$  15.12$  8.64$
|573>   Q  -1.3290  8.27$  15.23$  8.12$
|574>   Q  0.6645  9.25$  4.81$  15.06$
|575>   Q  0.6645  9.19$  3.49$  14.17$
|576>   Q  -1.3290  9.55$  4.12$  14.62$
|577>   Q  0.6645  6.33$  5.03$  4.52$
|578>   Q  0.6645  6.39$  6.36$  3.76$
|579>   Q  -1.3290  6.12$  5.83$  4.37$
|580>   Q  0.6645  18.49$  9.09$  9.47$
|581>   Q  0.6645  19.11$  7.76$  9.88$
|582>   Q  -1.3290  18.93$  8.58$  9.99$
|583>   Q  0.6645  10.49$  2.29$  10.8$
|584>   Q  0.6645  10.77$  3.73$  11.07$
|585>   Q  -1.3290  10.98$  2.92$  10.93$
|586>   Q  0.6645  7.85$  16.96$  5.53$
|587>   Q  0.6645  9.24$  16.33$  5.63$
|588>   Q  -1.3290  8.61$  16.79$  5.9$
|589>   Q  0.6645  13.49$  5.05$  9.82$
|590>   Q  0.6645  12.43$  3.94$  9.87$
|591>   Q  -1.3290  13$  4.44$  9.48$
|592>   Q  0.6645  8.61$  21.14$  14.6$
|593>   Q  0.6645  9.61$  22.27$  14.26$
|594>   Q  -1.3290  9.35$  21.5$  14.6$
|595>   Q  0.6645  4.43$  10.28$  17.76$
|596>   Q  0.6645  4.76$  9.81$  19.11$
|597>   Q  -1.3290  4.95$  9.99$  18.31$
|598>   Q  0.6645  14.19$  14.84$  13.31$
|599>   Q  0.6645  12.72$  14.83$  12.9$
|600>   Q  -1.3290  13.49$  14.51$  12.98$
|601>   Q  0.6645  7.32$  9.05$  5.35$
|602>   Q  0.6645  6.66$  7.63$  5.16$
|603>   Q  -1.3290  7.26$  8.2$  5.39$
|604>   Q  0.6645  2.94$  6.71$  6.81$
|605>   Q  0.6645  3.61$  7.28$  8.04$
|606>   Q  -1.3290  3.03$  7.25$  7.46$
|607>   Q  0.6645  11.07$  18.34$  16.34$
|608>   Q  0.6645  11.17$  16.92$  16.38$
|609>   Q  -1.3290  11.21$  17.63$  15.98$
|610>   Q  0.6645  8.27$  19.56$  11.53$
|611>   Q  0.6645  8.67$  19.2$  10.04$
|612>   Q  -1.3290  8.17$  19.52$  10.67$
|613>   Q  0.6645  11.14$  14.11$  0.73$
|614>   Q  0.6645  12.32$  14.95$  0.12$
|615>   Q  -1.3290  11.51$  14.8$  0.36$
|616>   Q  0.6645  15.52$  19.3$  8.78$
|617>   Q  0.6645  14.67$  19.17$  9.96$
|618>   Q  -1.3290  14.79$  19.21$  9.15$
|619>   Q  0.6645  9.15$  19.56$  7.68$
|620>   Q  0.6645  9.62$  18.18$  7.94$
|621>   Q  -1.3290  9.38$  18.92$  8.17$
|622>   Q  0.6645  18.99$  8.09$  13.34$
|623>   Q  0.6645  18.6$  8.69$  11.94$
|624>   Q  -1.3290  18.59$  8.61$  12.81$
|625>   Q  0.6645  6.29$  6.42$  1.8$
|626>   Q  0.6645  7.62$  7.09$  1.55$
|627>   Q  -1.3290  6.94$  6.94$  1.98$
|628>   Q  0.6645  17.61$  15.3$  7.8$
|629>   Q  0.6645  16.04$  15.17$  7.48$
|630>   Q  -1.3290  16.82$  14.93$  7.65$
|631>   Q  0.6645  13.87$  5.26$  5.87$
|632>   Q  0.6645  13.62$  5.05$  7.41$
|633>   Q  -1.3290  13.41$  5.1$  6.56$
|634>   Q  0.6645  7.67$  3.02$  17.9$
|635>   Q  0.6645  8.23$  3.27$  16.45$
|636>   Q  -1.3290  7.83$  2.84$  17.06$
|637>   Q  0.6645  8.35$  5.62$  20.89$
|638>   Q  0.6645  8.08$  6.6$  19.92$
|639>   Q  -1.3290  7.83$  6$  20.39$
|640> *
|641> 
|642>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.480000   12.050000    9.820000
  H     11.890000   11.070000    9.480000
  H     12.430000   12.590000   10.160000
  C     10.390000   12.030000   10.890000
  H     10.180000   13.060000   11.210000
  H      9.410000   11.730000   10.600000
  C     10.830000   11.260000   12.190000
  H     10.240000   11.650000   12.980000
  H     11.930000   11.360000   12.470000
  C     10.430000    9.760000   12.170000
  H     11.280000    9.250000   11.570000
  H      9.460000    9.510000   11.670000
  O     10.350000    9.140000   13.500000
  H     11.240000    8.770000   13.640000
  O     10.930000   12.840000    8.720000
  H     10.290000   12.330000    8.200000
  O      9.160000   11.590000    6.890000
  H      9.260000   10.800000    7.400000
  H      8.300000   11.980000    7.200000
  O     11.980000    8.770000    9.210000
  H     11.890000    7.840000    8.960000
  H     12.170000    9.150000    8.360000
  O     14.980000   10.730000   13.030000
  H     14.980000   11.670000   12.840000
  H     14.900000   10.140000   12.290000
  O      9.400000    9.120000    8.110000
  H      9.130000    8.210000    7.860000
  H     10.210000    9.060000    8.610000
  O     13.420000   12.800000    7.050000
  H     12.560000   12.850000    7.480000
  H     14.040000   12.380000    7.640000
  O      7.110000    7.180000   12.090000
  H      7.120000    7.920000   11.500000
  H      8.020000    7.110000   12.430000
  O     13.160000    9.110000   14.730000
  H     13.630000    9.970000   14.520000
  H     13.810000    8.420000   14.490000
  O     10.810000    6.290000    8.060000
  H     10.330000    6.370000    7.250000
  H     11.640000    5.730000    7.920000
  O     10.800000   10.750000    4.910000
  H     10.770000   10.140000    4.150000
  H      9.840000   10.840000    5.130000
  O     14.020000    8.750000   17.440000
  H     13.580000    8.500000   16.620000
  H     14.890000    8.430000   17.300000
  O      9.760000    6.360000   12.880000
  H      9.820000    6.970000   13.540000
  H      9.850000    5.470000   13.290000
  O      8.780000    8.210000   15.180000
  H      9.310000    8.840000   14.610000
  H      8.550000    8.690000   16.010000
  O     14.330000    9.350000   10.610000
  H     14.730000    9.960000    9.920000
  H     13.480000    9.090000   10.150000
  O      5.570000    5.220000   11.230000
  H      5.470000    4.540000   11.920000
  H      6.140000    5.930000   11.630000
  O      8.270000   11.560000   15.140000
  H      8.860000   11.050000   15.710000
  H      7.540000   10.980000   14.950000
  O     14.080000   13.510000   10.250000
  H     13.800000   13.760000   11.120000
  H     14.140000   14.310000    9.670000
  O     13.470000   12.290000   15.200000
  H     14.440000   12.280000   15.340000
  H     13.300000   12.740000   14.400000
  O     15.960000    8.380000   14.170000
  H     16.760000    8.190000   13.640000
  H     15.710000    9.290000   13.840000
  O     15.410000   11.470000    9.000000
  H     16.230000   11.890000    9.260000
  H     14.680000   11.820000    9.560000
  O     10.780000   13.020000   15.870000
  H     11.690000   12.740000   15.700000
  H     10.200000   12.740000   15.200000
  O      7.240000    9.320000   10.110000
  H      6.620000    9.810000    9.600000
  H      8.030000    9.180000    9.560000
  O     14.360000   14.800000    5.490000
  H     14.040000   14.020000    5.990000
  H     15.320000   14.730000    5.310000
  O      8.580000   14.270000   14.070000
  H      8.370000   13.430000   14.480000
  H      8.030000   14.310000   13.260000
  O     12.860000    9.710000    6.720000
  H     12.310000   10.160000    6.080000
  H     13.790000   10.140000    6.610000
  O      6.810000   12.630000    7.600000
  H      7.090000   13.540000    7.810000
  H      6.040000   12.480000    8.160000
  O     13.890000    5.840000   13.570000
  H     14.660000    6.280000   13.970000
  H     14.120000    6.100000   12.660000
  O     10.720000   15.410000    9.090000
  H     10.910000   14.430000    8.960000
  H     11.260000   15.900000    8.400000
  Q     19.330000   10.390000   13.850000
  Q     18.740000   11.840000   13.580000
  Q     19.280000   11.260000   13.950000
  Q      1.850000    8.620000   18.540000
  Q      2.740000    8.160000   17.510000
  Q      2.110000    8.580000   17.770000
  Q     20.070000   16.500000   11.570000
  Q     21.560000   16.620000   11.990000
  Q     20.790000   16.280000   11.950000
  Q     19.530000    5.400000   10.360000
  Q     19.710000    5.820000    8.840000
  Q     19.420000    5.890000    9.640000
  Q      5.650000   17.600000    4.950000
  Q      5.770000   16.710000    3.710000
  Q      5.900000   16.920000    4.510000
  Q      8.880000   19.230000   13.500000
  Q      7.600000   18.360000   13.660000
  Q      8.060000   19.030000   13.390000
  Q     13.320000   11.370000   19.770000
  Q     14.100000   10.780000   20.920000
  Q     13.490000   11.220000   20.580000
  Q     10.760000    7.890000   16.720000
  Q     11.880000    7.130000   17.370000
  Q     11.090000    7.310000   17.200000
  Q      5.210000   15.640000    5.600000
  Q      4.370000   14.550000    5.630000
  Q      4.630000   15.200000    5.990000
  Q     16.480000   14.660000    9.970000
  Q     16.010000   15.730000   10.990000
  Q     16.550000   15.230000   10.600000
  Q      7.690000    6.680000   15.320000
  Q      7.090000    5.640000   16.270000
  Q      7.550000    5.910000   15.630000
  Q      4.100000    5.550000   10.020000
  Q      2.620000    5.740000    9.870000
  Q      3.410000    5.770000    9.610000
  Q      3.640000   13.300000   19.340000
  Q      4.570000   13.140000   18.070000
  Q      3.870000   13.380000   18.520000
  Q     19.650000    6.440000   14.730000
  Q     18.810000    7.210000   15.700000
  Q     19.390000    7.130000   15.090000
  Q     10.090000    5.920000   11.170000
  Q     10.230000    5.490000    9.600000
  Q     10.030000    5.410000   10.440000
  Q     14.880000   16.630000    6.230000
  Q     15.310000   17.760000    5.320000
  Q     15.330000   17.280000    6.010000
  Q     12.220000   17.570000    7.050000
  Q     11.910000   16.410000    6.150000
  Q     12.030000   16.780000    6.880000
  Q     17.840000   19.340000   13.400000
  Q     17.080000   19.860000   12.130000
  Q     17.720000   19.480000   12.560000
  Q     17.530000    5.560000    7.300000
  Q     17.020000    4.080000    7.420000
  Q     17.500000    4.720000    7.120000
  Q      9.670000   18.260000    4.250000
  Q     11.050000   19.100000    4.340000
  Q     10.190000   18.950000    4.190000
  Q     13.400000   17.160000   17.050000
  Q     12.740000   15.800000   17.670000
  Q     13.310000   16.500000   17.600000
  Q      1.890000   13.600000    5.580000
  Q      2.060000   12.470000    4.420000
  Q      2.300000   13.070000    5.030000
  Q      3.020000   10.230000    5.550000
  Q      3.470000    8.950000    6.240000
  Q      3.570000    9.760000    5.920000
  Q      6.750000    1.870000    8.600000
  Q      6.700000    1.190000    9.940000
  Q      6.990000    1.320000    9.170000
  Q     13.710000   13.500000    1.110000
  Q     13.590000   13.060000   -0.460000
  Q     13.710000   13.610000    0.210000
  Q     15.650000    4.810000   17.340000
  Q     16.740000    3.730000   17.550000
  Q     16.420000    4.450000   17.250000
  Q     15.940000   21.580000   10.880000
  Q     15.140000   20.990000   11.880000
  Q     15.780000   20.980000   11.370000
  Q     11.850000   20.530000   16.660000
  Q     10.420000   20.450000   16.050000
  Q     11.000000   20.370000   16.670000
  Q     13.390000    0.920000    7.410000
  Q     12.670000    2.040000    6.590000
  Q     13.300000    1.490000    6.790000
  Q     10.290000    7.890000   18.940000
  Q     10.160000    8.760000   20.120000
  Q      9.880000    8.190000   19.580000
  Q     13.470000   11.830000   17.170000
  Q     13.920000   10.630000   17.860000
  Q     13.780000   11.450000   17.780000
  Q     10.860000   16.190000   14.420000
  Q     10.230000   14.990000   13.750000
  Q     10.750000   15.640000   13.800000
  Q      6.260000   20.550000   10.670000
  Q      5.150000   21.400000   10.060000
  Q      5.610000   21.070000   10.680000
  Q      1.060000    8.830000   12.580000
  Q      0.700000    8.680000   14.160000
  Q      1.160000    8.570000   13.420000
  Q      6.650000    4.780000    9.760000
  Q      8.040000    4.970000    9.630000
  Q      7.310000    4.730000    9.370000
  Q      9.690000   12.410000    2.290000
  Q     10.960000   13.140000    2.490000
  Q     10.380000   12.780000    2.030000
  Q      1.430000   16.190000    6.130000
  Q      3.020000   16.590000    5.950000
  Q      2.140000   16.570000    5.790000
  Q     13.210000    5.170000   17.430000
  Q     14.260000    5.940000   18.270000
  Q     13.900000    5.680000   17.580000
  Q     15.040000    2.540000   11.160000
  Q     14.400000    2.940000    9.850000
  Q     14.580000    2.440000   10.500000
  Q     18.100000   16.530000   10.530000
  Q     18.520000   18.000000   10.850000
  Q     18.550000   17.250000   10.440000
  Q     11.080000   14.640000    4.450000
  Q     10.620000   15.750000    3.490000
  Q     10.710000   15.350000    4.250000
  Q      7.510000   10.440000   19.100000
  Q      8.300000   11.780000   19.590000
  Q      8.050000   11.130000   19.100000
  Q     16.030000   11.210000    6.250000
  Q     16.400000    9.860000    5.970000
  Q     15.890000   10.480000    5.970000
  Q     15.820000    2.400000    8.580000
  Q     14.940000    2.460000    7.430000
  Q     15.560000    2.740000    7.890000
  Q     20.320000   14.510000   10.820000
  Q     20.530000   13.320000   10.090000
  Q     20.130000   14.020000   10.210000
  Q     10.290000    7.150000    1.330000
  Q      9.820000    7.970000    0.150000
  Q      9.720000    7.570000    0.890000
  Q     13.590000    3.010000   16.470000
  Q     15.020000    2.370000   16.690000
  Q     14.170000    2.460000   16.790000
  Q      4.660000   13.340000   12.420000
  Q      4.310000   14.590000   13.000000
  Q      4.280000   13.790000   12.970000
  Q     11.600000   19.880000   11.200000
  Q     11.650000   18.440000   11.580000
  Q     11.780000   19.290000   11.700000
  Q     19.930000   15.580000    6.940000
  Q     19.680000   14.940000    8.310000
  Q     19.550000   15.490000    7.680000
  Q      9.950000    4.020000    5.980000
  Q     11.520000    4.140000    6.090000
  Q     10.760000    3.780000    5.870000
  Q     14.190000    2.430000   14.110000
  Q     14.850000    3.750000   13.680000
  Q     14.850000    2.950000   13.990000
  Q      4.210000    9.630000    2.330000
  Q      4.430000    8.960000    3.700000
  Q      4.000000    9.160000    3.010000
  Q     13.190000   20.440000   12.940000
  Q     13.180000   22.090000   13.180000
  Q     13.460000   21.220000   13.220000
  Q      5.800000   12.430000   16.550000
  Q      6.720000   12.140000   17.690000
  Q      6.240000   12.640000   17.200000
  Q     14.330000    9.440000    4.170000
  Q     13.250000    9.710000    3.060000
  Q     13.960000    9.870000    3.520000
  Q     16.840000    8.020000    4.730000
  Q     18.300000    7.900000    5.140000
  Q     17.650000    8.290000    4.820000
  Q      6.630000   16.420000   17.730000
  Q      5.140000   16.340000   17.230000
  Q      5.860000   16.730000   17.510000
  Q     11.720000    7.560000    4.510000
  Q     12.540000    8.410000    5.470000
  Q     12.450000    7.900000    4.800000
  Q     10.230000   15.020000   20.390000
  Q      8.950000   15.600000   19.610000
  Q      9.500000   15.010000   19.910000
  Q     12.030000    2.310000   14.230000
  Q     12.310000    2.360000   12.680000
  Q     12.450000    2.180000   13.480000
  Q     17.210000    4.350000   15.500000
  Q     16.650000    3.520000   14.350000
  Q     17.230000    4.020000   14.720000
  Q      4.160000    3.160000   10.670000
  Q      4.190000    3.820000    9.180000
  Q      3.970000    3.260000    9.810000
  Q      6.460000   21.090000   14.940000
  Q      7.050000   21.170000   13.430000
  Q      6.720000   21.480000   14.170000
  Q     15.440000   16.560000    1.100000
  Q     15.380000   17.010000    2.620000
  Q     15.760000   16.750000    1.880000
  Q      4.290000    9.900000    9.690000
  Q      3.980000   10.570000    8.320000
  Q      4.350000   10.510000    9.070000
  Q      4.680000    2.230000   15.690000
  Q      5.980000    1.920000   16.220000
  Q      5.180000    1.780000   16.120000
  Q     19.970000   12.260000    7.680000
  Q     21.340000   12.420000    7.090000
  Q     20.790000   12.340000    7.710000
  Q      7.890000    6.320000    6.130000
  Q      7.910000    5.170000    7.240000
  Q      8.230000    5.630000    6.600000
  Q     12.280000    8.560000   21.370000
  Q     12.060000   10.080000   21.070000
  Q     11.820000    9.250000   21.220000
  Q     17.370000    9.230000   20.230000
  Q     16.310000    8.340000   20.960000
  Q     16.990000    8.490000   20.480000
  Q     14.520000    7.360000   21.970000
  Q     14.080000    7.970000   20.570000
  Q     14.330000    7.990000   21.380000
  Q     17.310000    6.490000   19.900000
  Q     16.730000    5.560000   18.850000
  Q     16.900000    5.780000   19.620000
  Q      9.150000    7.840000    4.370000
  Q      9.910000    7.860000    3.050000
  Q      9.830000    7.790000    3.860000
  Q     10.530000   20.120000    9.100000
  Q     11.730000   21.130000    9.340000
  Q     11.060000   20.680000    9.550000
  Q      1.180000   14.830000   10.160000
  Q      1.680000   16.020000    9.290000
  Q      1.580000   15.190000    9.520000
  Q      4.590000   15.080000    7.900000
  Q      3.750000   15.090000    9.210000
  Q      4.460000   15.130000    8.730000
  Q      7.410000   16.260000    9.650000
  Q      7.180000   17.520000   10.520000
  Q      7.180000   16.680000   10.330000
  Q      0.920000   12.640000   10.740000
  Q      0.020000   12.310000    9.500000
  Q      0.250000   12.310000   10.340000
  Q     10.460000   11.220000   16.900000
  Q      9.480000   10.510000   17.800000
  Q     10.040000   10.540000   17.190000
  Q     11.060000    9.660000    1.270000
  Q     11.290000   10.900000    2.090000
  Q     11.260000   10.080000    1.950000
  Q     18.800000   10.900000   20.080000
  Q     17.930000   11.650000   19.040000
  Q     18.220000   10.960000   19.470000
  Q     13.620000   15.830000    8.130000
  Q     14.790000   16.430000    9.100000
  Q     14.350000   15.860000    8.610000
  Q     13.020000   19.810000    5.020000
  Q     13.150000   18.390000    4.910000
  Q     12.820000   19.040000    5.210000
  Q     16.310000   16.100000   14.700000
  Q     15.100000   17.010000   14.700000
  Q     15.650000   16.490000   14.370000
  Q     14.260000   -0.500000    9.460000
  Q     13.710000    0.900000    9.730000
  Q     13.680000    0.110000    9.410000
  Q      4.800000   17.620000    8.260000
  Q      3.340000   17.970000    8.650000
  Q      4.150000   18.150000    8.420000
  Q     16.530000    9.910000    1.210000
  Q     15.780000    9.700000    2.420000
  Q     16.430000    9.580000    1.940000
  Q      7.240000   14.430000   17.110000
  Q      8.130000   15.110000   16.140000
  Q      7.810000   14.980000   16.880000
  Q      8.140000   17.790000   18.960000
  Q      9.490000   17.830000   19.820000
  Q      8.700000   17.540000   19.570000
  Q     10.250000   17.590000    1.450000
  Q     10.360000   16.120000    1.280000
  Q     10.090000   16.840000    1.670000
  Q      7.390000   16.110000   14.110000
  Q      6.730000   16.640000   15.480000
  Q      7.170000   16.680000   14.740000
  Q     17.150000   12.830000    3.730000
  Q     17.090000   14.430000    3.630000
  Q     16.790000   13.620000    3.730000
  Q      4.910000    7.140000   14.810000
  Q      5.780000    5.890000   14.700000
  Q      5.070000    6.320000   14.820000
  Q      1.380000    6.110000   12.250000
  Q      0.400000    6.420000   11.020000
  Q      1.100000    6.120000   11.430000
  Q     18.160000   12.250000    6.020000
  Q     17.740000   13.120000    7.280000
  Q     18.000000   12.410000    6.870000
  Q      6.070000    8.930000    1.690000
  Q      5.450000    9.760000    0.530000
  Q      5.880000    9.660000    1.240000
  Q     15.220000   15.730000   18.140000
  Q     16.650000   15.130000   18.420000
  Q     16.100000   15.720000   18.170000
  Q      4.360000   10.010000   13.840000
  Q      3.160000    8.980000   13.760000
  Q      3.950000    9.270000   13.670000
  Q      9.160000    0.970000   17.620000
  Q     10.440000    0.260000   17.730000
  Q      9.980000    0.940000   17.720000
  Q      3.170000    5.960000   14.140000
  Q      1.860000    6.550000   14.290000
  Q      2.360000    5.940000   14.140000
  Q     18.340000   18.740000    5.590000
  Q     17.820000   17.360000    6.030000
  Q     18.320000   17.900000    5.620000
  Q     12.820000   13.150000    3.990000
  Q     11.680000   12.460000    4.580000
  Q     12.020000   13.020000    4.070000
  Q      3.670000   19.180000    5.240000
  Q      4.220000   18.710000    6.630000
  Q      4.230000   18.840000    5.770000
  Q     16.340000    6.900000    6.520000
  Q     17.110000    7.980000    7.510000
  Q     16.700000    7.230000    7.260000
  Q     17.590000   12.130000   11.080000
  Q     18.450000   12.830000   10.100000
  Q     17.970000   12.210000   10.360000
  Q     10.250000   14.940000   18.260000
  Q     10.720000   14.330000   16.840000
  Q     10.770000   14.850000   17.580000
  Q      4.730000   12.080000   10.110000
  Q      4.820000   13.560000    9.830000
  Q      4.920000   12.880000   10.330000
  Q      3.950000    5.860000   16.700000
  Q      3.720000    5.990000   18.130000
  Q      3.680000    6.230000   17.360000
  Q      8.080000    8.560000   18.420000
  Q      6.550000    8.870000   18.140000
  Q      7.380000    8.600000   17.970000
  Q      3.310000    8.020000   10.870000
  Q      3.650000    9.010000   11.800000
  Q      3.530000    8.760000   11.030000
  Q     13.810000   16.010000    3.990000
  Q     13.160000   16.870000    2.950000
  Q     13.720000   16.720000    3.550000
  Q     17.440000    8.850000   17.070000
  Q     16.630000    8.170000   15.860000
  Q     16.970000    8.240000   16.670000
  Q      4.980000    2.190000   12.990000
  Q      4.370000    3.410000   13.470000
  Q      4.780000    2.970000   12.920000
  Q      5.300000   10.210000    5.620000
  Q      6.180000   11.480000    5.720000
  Q      5.940000   10.720000    5.400000
  Q     13.080000    5.020000   20.610000
  Q     11.930000    5.110000   19.660000
  Q     12.510000    5.410000   20.160000
  Q      8.440000   13.730000   20.850000
  Q      8.650000   12.860000   22.100000
  Q      8.230000   13.060000   21.390000
  Q     15.240000    6.450000    3.990000
  Q     14.460000    7.220000    4.940000
  Q     15.150000    6.870000    4.690000
  Q      7.830000    1.600000   13.740000
  Q      8.530000    1.810000   12.280000
  Q      8.410000    1.880000   13.170000
  Q     18.030000    6.450000   17.360000
  Q     19.000000    5.260000   17.500000
  Q     18.770000    6.070000   17.530000
  Q      4.660000   19.130000   14.710000
  Q      4.920000   18.100000   13.630000
  Q      4.560000   18.790000   13.970000
  Q     14.290000   19.330000   15.600000
  Q     13.120000   18.600000   14.930000
  Q     13.800000   18.670000   15.420000
  Q      4.520000   12.530000    4.180000
  Q      5.620000   11.750000    3.750000
  Q      5.170000   12.410000    3.710000
  Q     10.730000    3.160000   17.940000
  Q     10.860000    4.670000   17.430000
  Q     10.930000    4.020000   18.000000
  Q      7.260000    4.020000   19.820000
  Q      6.050000    3.380000   19.360000
  Q      6.860000    3.380000   19.540000
  Q      7.320000   12.380000    2.770000
  Q      7.460000   11.170000    1.900000
  Q      7.710000   11.740000    2.460000
  Q     15.370000    5.650000   10.510000
  Q     14.900000    7.150000   10.530000
  Q     14.850000    6.310000   10.680000
  Q     17.830000   18.350000    8.680000
  Q     16.710000   18.380000    7.670000
  Q     17.230000   18.710000    8.250000
  Q     11.300000   16.480000   11.910000
  Q     11.640000   16.200000   10.420000
  Q     11.700000   16.590000   11.200000
  Q      4.640000   12.260000   14.470000
  Q      3.790000   11.580000   15.630000
  Q      4.460000   11.660000   15.070000
  Q     17.230000   14.220000   15.860000
  Q     18.450000   14.990000   15.010000
  Q     17.650000   14.850000   15.380000
  Q     18.930000    9.240000    7.430000
  Q     17.830000   10.450000    7.590000
  Q     18.180000    9.640000    7.620000
  Q     18.230000   13.430000   19.680000
  Q     18.540000   13.780000   18.190000
  Q     18.060000   13.480000   18.840000
  Q      8.250000   21.250000    6.480000
  Q      9.140000   20.310000    5.620000
  Q      8.870000   20.730000    6.320000
  Q     16.310000   11.580000   16.160000
  Q     15.460000   12.600000   16.950000
  Q     15.910000   12.310000   16.300000
  Q     18.670000   10.930000   15.820000
  Q     18.660000   10.500000   17.310000
  Q     18.320000   10.670000   16.560000
  Q      7.240000   14.870000   11.310000
  Q      6.500000   13.660000   11.160000
  Q      7.100000   14.100000   11.430000
  Q      5.210000   13.180000    1.650000
  Q      6.110000   13.500000    0.440000
  Q      5.360000   13.380000    0.860000
  Q      2.070000   13.650000   12.850000
  Q      0.620000   13.870000   12.890000
  Q      1.350000   13.900000   12.550000
  Q      4.830000   16.520000   11.130000
  Q      3.630000   16.800000   11.860000
  Q      4.400000   16.540000   11.810000
  Q     13.840000   17.110000   11.080000
  Q     14.990000   17.200000   12.120000
  Q     14.640000   17.210000   11.340000
  Q     17.530000    5.150000    9.980000
  Q     17.280000    3.790000   10.210000
  Q     17.080000    4.560000   10.300000
  Q      2.060000   10.620000   17.230000
  Q      2.460000   12.060000   17.480000
  Q      2.390000   11.350000   17.000000
  Q     12.790000    4.660000   14.720000
  Q     11.420000    4.250000   15.320000
  Q     12.260000    4.360000   15.310000
  Q     17.050000   13.720000   13.410000
  Q     17.980000   13.930000   12.310000
  Q     17.590000   13.470000   12.850000
  Q      8.630000    0.740000   10.030000
  Q      9.690000    0.060000   10.730000
  Q      9.220000    0.690000   10.610000
  Q     14.590000   20.180000    6.740000
  Q     15.580000   21.290000    7.370000
  Q     15.220000   20.810000    6.780000
  Q     14.360000   11.740000    3.010000
  Q     15.160000   12.920000    3.060000
  Q     14.500000   12.490000    2.820000
  Q     18.880000   11.650000    3.370000
  Q     17.680000   10.760000    3.640000
  Q     18.290000   11.300000    3.840000
  Q      8.200000   15.710000    7.440000
  Q      8.930000   15.120000    8.640000
  Q      8.270000   15.230000    8.120000
  Q      9.250000    4.810000   15.060000
  Q      9.190000    3.490000   14.170000
  Q      9.550000    4.120000   14.620000
  Q      6.330000    5.030000    4.520000
  Q      6.390000    6.360000    3.760000
  Q      6.120000    5.830000    4.370000
  Q     18.490000    9.090000    9.470000
  Q     19.110000    7.760000    9.880000
  Q     18.930000    8.580000    9.990000
  Q     10.490000    2.290000   10.800000
  Q     10.770000    3.730000   11.070000
  Q     10.980000    2.920000   10.930000
  Q      7.850000   16.960000    5.530000
  Q      9.240000   16.330000    5.630000
  Q      8.610000   16.790000    5.900000
  Q     13.490000    5.050000    9.820000
  Q     12.430000    3.940000    9.870000
  Q     13.000000    4.440000    9.480000
  Q      8.610000   21.140000   14.600000
  Q      9.610000   22.270000   14.260000
  Q      9.350000   21.500000   14.600000
  Q      4.430000   10.280000   17.760000
  Q      4.760000    9.810000   19.110000
  Q      4.950000    9.990000   18.310000
  Q     14.190000   14.840000   13.310000
  Q     12.720000   14.830000   12.900000
  Q     13.490000   14.510000   12.980000
  Q      7.320000    9.050000    5.350000
  Q      6.660000    7.630000    5.160000
  Q      7.260000    8.200000    5.390000
  Q      2.940000    6.710000    6.810000
  Q      3.610000    7.280000    8.040000
  Q      3.030000    7.250000    7.460000
  Q     11.070000   18.340000   16.340000
  Q     11.170000   16.920000   16.380000
  Q     11.210000   17.630000   15.980000
  Q      8.270000   19.560000   11.530000
  Q      8.670000   19.200000   10.040000
  Q      8.170000   19.520000   10.670000
  Q     11.140000   14.110000    0.730000
  Q     12.320000   14.950000    0.120000
  Q     11.510000   14.800000    0.360000
  Q     15.520000   19.300000    8.780000
  Q     14.670000   19.170000    9.960000
  Q     14.790000   19.210000    9.150000
  Q      9.150000   19.560000    7.680000
  Q      9.620000   18.180000    7.940000
  Q      9.380000   18.920000    8.170000
  Q     18.990000    8.090000   13.340000
  Q     18.600000    8.690000   11.940000
  Q     18.590000    8.610000   12.810000
  Q      6.290000    6.420000    1.800000
  Q      7.620000    7.090000    1.550000
  Q      6.940000    6.940000    1.980000
  Q     17.610000   15.300000    7.800000
  Q     16.040000   15.170000    7.480000
  Q     16.820000   14.930000    7.650000
  Q     13.870000    5.260000    5.870000
  Q     13.620000    5.050000    7.410000
  Q     13.410000    5.100000    6.560000
  Q      7.670000    3.020000   17.900000
  Q      8.230000    3.270000   16.450000
  Q      7.830000    2.840000   17.060000
  Q      8.350000    5.620000   20.890000
  Q      8.080000    6.600000   19.920000
  Q      7.830000    6.000000   20.390000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.694056   22.771200   18.557111
   1 H     1.0000    0     1.008   22.468844   20.919268   17.914604
   2 H     1.0000    0     1.008   23.489296   23.791652   19.199618
   3 C     6.0000    0    12.011   19.634255   22.733405   20.579118
   4 H     1.0000    0     1.008   19.237412   24.679823   21.183830
   5 H     1.0000    0     1.008   17.782323   22.166488   20.031097
   6 C     6.0000    0    12.011   20.465734   21.278316   23.035762
   7 H     1.0000    0     1.008   19.350796   22.015309   24.528645
   8 H     1.0000    0     1.008   22.544433   21.467289   23.564885
   9 C     6.0000    0    12.011   19.709844   18.443727   22.997967
  10 H     1.0000    0     1.008   21.316111   17.479967   21.864131
  11 H     1.0000    0     1.008   17.876809   17.971296   22.053104
  12 O     8.0000    0    15.999   19.558665   17.272097   25.511303
  13 H     1.0000    0     1.008   21.240522   16.572898   25.775864
  14 O     8.0000    0    15.999   20.654707   24.264084   16.478412
  15 H     1.0000    0     1.008   19.445282   23.300323   15.495754
  16 O     8.0000    0    15.999   17.309891   21.901926   13.020213
  17 H     1.0000    0     1.008   17.498864   20.409042   13.983973
  18 H     1.0000    0     1.008   15.684727   22.638919   13.606028
  19 O     8.0000    0    15.999   22.638919   16.572898   17.404378
  20 H     1.0000    0     1.008   22.468844   14.815453   16.931946
  21 H     1.0000    0     1.008   22.997967   17.290994   15.798110
  22 O     8.0000    0    15.999   28.308097   20.276761   24.623132
  23 H     1.0000    0     1.008   28.308097   22.053104   24.264084
  24 H     1.0000    0     1.008   28.156919   19.161823   23.224734
  25 O     8.0000    0    15.999   17.763426   17.234302   15.325679
  26 H     1.0000    0     1.008   17.253200   15.514652   14.853247
  27 H     1.0000    0     1.008   19.294104   17.120919   16.270542
  28 O     8.0000    0    15.999   25.360125   24.188495   13.322569
  29 H     1.0000    0     1.008   23.734960   24.282981   14.135151
  30 H     1.0000    0     1.008   26.531755   23.394810   14.437508
  31 O     8.0000    0    15.999   13.435953   13.568234   22.846789
  32 H     1.0000    0     1.008   13.454850   14.966631   21.731851
  33 H     1.0000    0     1.008   15.155604   13.435953   23.489296
  34 O     8.0000    0    15.999   24.868796   17.215405   27.835666
  35 H     1.0000    0     1.008   25.756967   18.840570   27.438823
  36 H     1.0000    0     1.008   26.097118   15.911494   27.382132
  37 O     8.0000    0    15.999   20.427940   11.886377   15.231193
  38 H     1.0000    0     1.008   19.520871   12.037555   13.700514
  39 H     1.0000    0     1.008   21.996412   10.828131   14.966631
  40 O     8.0000    0    15.999   20.409042   20.314556    9.278555
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  42 H     1.0000    0     1.008   18.594905   20.484631    9.694295
  43 O     8.0000    0    15.999   26.493960   16.535104   32.956824
  44 H     1.0000    0     1.008   25.662481   16.062672   31.407248
  45 H     1.0000    0     1.008   28.138022   15.930391   32.692262
  46 O     8.0000    0    15.999   18.443727   12.018658   24.339673
  47 H     1.0000    0     1.008   18.557111   13.171391   25.586892
  48 H     1.0000    0     1.008   18.613802   10.336802   25.114460
  49 O     8.0000    0    15.999   16.591795   15.514652   28.686043
  50 H     1.0000    0     1.008   17.593350   16.705179   27.608899
  51 H     1.0000    0     1.008   16.157158   16.421720   30.254515
  52 O     8.0000    0    15.999   27.079775   17.668939   20.049994
  53 H     1.0000    0     1.008   27.835666   18.821672   18.746083
  54 H     1.0000    0     1.008   25.473508   17.177611   19.180720
  55 O     8.0000    0    15.999   10.525775    9.864370   21.221624
  56 H     1.0000    0     1.008   10.336802    8.579357   22.525536
  57 H     1.0000    0     1.008   11.602918   11.206076   21.977515
  58 O     8.0000    0    15.999   15.628035   21.845234   28.610454
  59 H     1.0000    0     1.008   16.742974   20.881474   29.687598
  60 H     1.0000    0     1.008   14.248535   20.749193   28.251406
  61 O     8.0000    0    15.999   26.607344   25.530200   19.369693
  62 H     1.0000    0     1.008   26.078221   26.002632   21.013755
  63 H     1.0000    0     1.008   26.720728   27.041981   18.273652
  64 O     8.0000    0    15.999   25.454611   23.224734   28.723837
  65 H     1.0000    0     1.008   27.287645   23.205837   28.988399
  66 H     1.0000    0     1.008   25.133358   24.075111   27.212056
  67 O     8.0000    0    15.999   30.160029   15.835905   26.777419
  68 H     1.0000    0     1.008   31.671810   15.476857   25.775864
  69 H     1.0000    0     1.008   29.687598   17.555556   26.153810
  70 O     8.0000    0    15.999   29.120680   21.675159   17.007535
  71 H     1.0000    0     1.008   30.670255   22.468844   17.498864
  72 H     1.0000    0     1.008   27.741180   22.336563   18.065782
  73 O     8.0000    0    15.999   20.371248   24.604234   29.989954
  74 H     1.0000    0     1.008   22.090899   24.075111   29.668700
  75 H     1.0000    0     1.008   19.275207   24.075111   28.723837
  76 O     8.0000    0    15.999   13.681617   17.612248   19.105131
  77 H     1.0000    0     1.008   12.509987   18.538213   18.141371
  78 H     1.0000    0     1.008   15.174501   17.347686   18.065782
  79 O     8.0000    0    15.999   27.136467   27.967947   10.374596
  80 H     1.0000    0     1.008   26.531755   26.493960   11.319460
  81 H     1.0000    0     1.008   28.950604   27.835666   10.034446
  82 O     8.0000    0    15.999   16.213850   26.966392   26.588447
  83 H     1.0000    0     1.008   15.817008   25.379022   27.363234
  84 H     1.0000    0     1.008   15.174501   27.041981   25.057769
  85 O     8.0000    0    15.999   24.301878   18.349241   12.698960
  86 H     1.0000    0     1.008   23.262529   19.199618   11.489535
  87 H     1.0000    0     1.008   26.059323   19.161823   12.491090
  88 O     8.0000    0    15.999   12.869035   23.867241   14.361919
  89 H     1.0000    0     1.008   13.398158   25.586892   14.758761
  90 H     1.0000    0     1.008   11.413946   23.583782   15.420165
  91 O     8.0000    0    15.999   26.248296   11.036001   25.643584
  92 H     1.0000    0     1.008   27.703385   11.867480   26.399474
  93 H     1.0000    0     1.008   26.682933   11.527329   23.923933
  94 O     8.0000    0    15.999   20.257864   29.120680   17.177611
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 245 Q     0.6645    0     0.000   37.189810   28.232508   15.703624
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 251 Q     0.6645    0     0.000   28.062433    7.086473   25.851454
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 257 Q     0.6645    0     0.000   24.906590   41.744050   24.906590
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 263 Q     0.6645    0     0.000   25.038871   18.349241    5.782562
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 268 Q     0.6645    0     0.000   12.528884   31.029303   33.504844
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 326 Q     0.6645    0     0.000    7.086473   28.515967   17.404378
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 328 Q     0.6645    0     0.000   14.002871   30.726947   18.235857
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 335 Q     0.6645    0     0.000   17.914604   19.861022   33.637125
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 337 Q     0.6645    0     0.000   20.900371   18.254754    2.399952
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 340 Q     0.6645    0     0.000   35.526851   20.598015   37.945701
 341 Q     0.6645    0     0.000   33.882790   22.015309   35.980386
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 344 Q     0.6645    0     0.000   27.949050   31.048200   17.196508
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 347 Q     0.6645    0     0.000   24.849899   34.752064    9.278555
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 365 Q     0.6645    0     0.000   17.933501   33.693817   37.454372
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 368 Q     0.6645    0     0.000   19.577563   30.462385    2.418849
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 389 Q     0.6645    0     0.000   31.463940   28.591556   34.808755
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 395 Q     0.6645    0     0.000   19.728741    0.491329   33.504844
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 398 Q     0.6645    0     0.000    3.514891   12.377706   27.004186
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 401 Q     0.6645    0     0.000   33.674920   32.805646   11.395049
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 434 Q     0.6645    0     0.000   31.426146   15.439063   29.971056
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 446 Q     0.6645    0     0.000   16.346131   24.301878   41.762948
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 476 Q     0.6645    0     0.000   28.156919   13.511542   19.898816
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 478 Q     0.6645    0     0.000   33.693817   34.676475   16.402823
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 481 Q     0.6645    0     0.000   21.353905   31.142687   22.506638
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 488 Q     0.6645    0     0.000   34.865447   28.326995   28.364789
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 491 Q     0.6645    0     0.000   33.693817   19.747638   14.343021
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 494 Q     0.6645    0     0.000   35.035523   26.040426   34.374118
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 496 Q     0.6645    0     0.000   15.590241   40.156680   12.245425
 497 Q     0.6645    0     0.000   17.272097   38.380338   10.620261
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 500 Q     0.6645    0     0.000   29.215166   23.810549   32.030858
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 503 Q     0.6645    0     0.000   35.262290   19.842124   32.711159
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 505 Q     0.6645    0     0.000   13.681617   28.100228   21.372803
 506 Q     0.6645    0     0.000   12.283220   25.813659   21.089344
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 508 Q     0.6645    0     0.000    9.845473   24.906590    3.118048
 509 Q     0.6645    0     0.000   11.546227   25.511303    0.831479
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 511 Q     0.6645    0     0.000    3.911733   25.794762   24.282981
 512 Q     0.6645    0     0.000    1.171630   26.210501   24.358570
 513 Q    -1.3290    0     0.000    2.551130   26.267193   23.716063
 514 Q     0.6645    0     0.000    9.127377   31.218276   21.032652
 515 Q     0.6645    0     0.000    6.859706   31.747399   22.412152
 516 Q    -1.3290    0     0.000    8.314795   31.256070   22.317666
 517 Q     0.6645    0     0.000   26.153810   32.333214   20.938166
 518 Q     0.6645    0     0.000   28.326995   32.503290   22.903481
 519 Q    -1.3290    0     0.000   27.665591   32.522187   21.429494
 520 Q     0.6645    0     0.000   33.126899    9.732090   18.859467
 521 Q     0.6645    0     0.000   32.654468    7.162062   19.294104
 522 Q    -1.3290    0     0.000   32.276522    8.617151   19.464179
 523 Q     0.6645    0     0.000    3.892836   20.068892   32.559981
 524 Q     0.6645    0     0.000    4.648726   22.790097   33.032413
 525 Q    -1.3290    0     0.000    4.516445   21.448392   32.125344
 526 Q     0.6645    0     0.000   24.169597    8.806124   27.816769
 527 Q     0.6645    0     0.000   21.580672    8.031336   28.950604
 528 Q    -1.3290    0     0.000   23.168042    8.239206   28.931707
 529 Q     0.6645    0     0.000   32.219831   25.927043   25.341227
 530 Q     0.6645    0     0.000   33.977276   26.323885   23.262529
 531 Q    -1.3290    0     0.000   33.240283   25.454611   24.282981
 532 Q     0.6645    0     0.000   16.308337    1.398397   18.953953
 533 Q     0.6645    0     0.000   18.311446    0.113384   20.276761
 534 Q    -1.3290    0     0.000   17.423275    1.303911   20.049994
 535 Q     0.6645    0     0.000   27.571104   38.134673   12.736754
 536 Q     0.6645    0     0.000   29.441933   40.232269   13.927282
 537 Q    -1.3290    0     0.000   28.761632   39.325201   12.812343
 538 Q     0.6645    0     0.000   27.136467   22.185385    5.688076
 539 Q     0.6645    0     0.000   28.648248   24.415262    5.782562
 540 Q    -1.3290    0     0.000   27.401029   23.602679    5.329028
 541 Q     0.6645    0     0.000   35.678029   22.015309    6.368377
 542 Q     0.6645    0     0.000   33.410358   20.333453    6.878603
 543 Q    -1.3290    0     0.000   34.563091   21.353905    7.256548
 544 Q     0.6645    0     0.000   15.495754   29.687598   14.059562
 545 Q     0.6645    0     0.000   16.875254   28.572659   16.327234
 546 Q    -1.3290    0     0.000   15.628035   28.780529   15.344576
 547 Q     0.6645    0     0.000   17.479967    9.089583   28.459276
 548 Q     0.6645    0     0.000   17.366583    6.595144   26.777419
 549 Q    -1.3290    0     0.000   18.046885    7.785672   27.627796
 550 Q     0.6645    0     0.000   11.961966    9.505322    8.541562
 551 Q     0.6645    0     0.000   12.075350   12.018658    7.105370
 552 Q    -1.3290    0     0.000   11.565124   11.017103    8.258103
 553 Q     0.6645    0     0.000   34.941036   17.177611   17.895706
 554 Q     0.6645    0     0.000   36.112666   14.664275   18.670494
 555 Q    -1.3290    0     0.000   35.772516   16.213850   18.878364
 556 Q     0.6645    0     0.000   19.823227    4.327473   20.409042
 557 Q     0.6645    0     0.000   20.352350    7.048678   20.919268
 558 Q    -1.3290    0     0.000   20.749193    5.518000   20.654707
 559 Q     0.6645    0     0.000   14.834350   32.049755   10.450186
 560 Q     0.6645    0     0.000   17.461069   30.859228   10.639158
 561 Q    -1.3290    0     0.000   16.270542   31.728502   11.149384
 562 Q     0.6645    0     0.000   25.492406    9.543117   18.557111
 563 Q     0.6645    0     0.000   23.489296    7.445521   18.651597
 564 Q    -1.3290    0     0.000   24.566440    8.390384   17.914604
 565 Q     0.6645    0     0.000   16.270542   39.948810   27.590002
 566 Q     0.6645    0     0.000   18.160268   42.084201   26.947495
 567 Q    -1.3290    0     0.000   17.668939   40.629112   27.590002
 568 Q     0.6645    0     0.000    8.371487   19.426385   33.561536
 569 Q     0.6645    0     0.000    8.995096   18.538213   36.112666
 570 Q    -1.3290    0     0.000    9.354144   18.878364   34.600886
 571 Q     0.6645    0     0.000   26.815214   28.043536   25.152255
 572 Q     0.6645    0     0.000   24.037316   28.024639   24.377467
 573 Q    -1.3290    0     0.000   25.492406   27.419926   24.528645
 574 Q     0.6645    0     0.000   13.832795   17.102022   10.110035
 575 Q     0.6645    0     0.000   12.585576   14.418610    9.750987
 576 Q    -1.3290    0     0.000   13.719412   15.495754   10.185624
 577 Q     0.6645    0     0.000    5.555795   12.680062   12.869035
 578 Q     0.6645    0     0.000    6.821911   13.757206   15.193398
 579 Q    -1.3290    0     0.000    5.725870   13.700514   14.097357
 580 Q     0.6645    0     0.000   20.919268   34.657577   30.878125
 581 Q     0.6645    0     0.000   21.108241   31.974166   30.953714
 582 Q    -1.3290    0     0.000   21.183830   33.315872   30.197824
 583 Q     0.6645    0     0.000   15.628035   36.963043   21.788542
 584 Q     0.6645    0     0.000   16.383926   36.282742   18.972850
 585 Q    -1.3290    0     0.000   15.439063   36.887454   20.163378
 586 Q     0.6645    0     0.000   21.051549   26.664036    1.379500
 587 Q     0.6645    0     0.000   23.281426   28.251406    0.226767
 588 Q    -1.3290    0     0.000   21.750748   27.967947    0.680301
 589 Q     0.6645    0     0.000   29.328550   36.471714   16.591795
 590 Q     0.6645    0     0.000   27.722282   36.226050   18.821672
 591 Q    -1.3290    0     0.000   27.949050   36.301639   17.290994
 592 Q     0.6645    0     0.000   17.290994   36.963043   14.513097
 593 Q     0.6645    0     0.000   18.179165   34.355221   15.004426
 594 Q    -1.3290    0     0.000   17.725631   35.753618   15.439063
 595 Q     0.6645    0     0.000   35.885899   15.287884   25.208947
 596 Q     0.6645    0     0.000   35.148906   16.421720   22.563330
 597 Q    -1.3290    0     0.000   35.130009   16.270542   24.207392
 598 Q     0.6645    0     0.000   11.886377   12.132042    3.401507
 599 Q     0.6645    0     0.000   14.399713   13.398158    2.929076
 600 Q    -1.3290    0     0.000   13.114699   13.114699    3.741658
 601 Q     0.6645    0     0.000   33.278077   28.912810   14.739864
 602 Q     0.6645    0     0.000   30.311207   28.667145   14.135151
 603 Q    -1.3290    0     0.000   31.785194   28.213611   14.456405
 604 Q     0.6645    0     0.000   26.210501    9.939959   11.092692
 605 Q     0.6645    0     0.000   25.738070    9.543117   14.002871
 606 Q    -1.3290    0     0.000   25.341227    9.637603   12.396603
 607 Q     0.6645    0     0.000   14.494199    5.706973   33.826098
 608 Q     0.6645    0     0.000   15.552446    6.179404   31.085995
 609 Q    -1.3290    0     0.000   14.796556    5.366822   32.238728
 610 Q     0.6645    0     0.000   15.779213   10.620261   39.476379
 611 Q     0.6645    0     0.000   15.268987   12.472192   37.643345
 612 Q    -1.3290    0     0.000   14.796556   11.338357   38.531516

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.115392307666     0.00000000     0.00000000
 H      1   2   0     1.144421251113   101.53715455     0.00000000
 C      1   2   3     1.527547053285   117.66565202   236.15754764
 H      4   1   2     1.098817546274   109.15297428   172.92383607
 H      4   1   2     1.065129100156   118.00213063   285.59700074
 C      4   1   2     1.573689931340   112.67742362    55.75393431
 H      7   4   1     1.060330137269   106.25603277   155.52305249
 H      7   4   1     1.139473562660   115.46520414    34.85056348
 C      7   4   1     1.552546295606   112.95810757   267.49823002
 H     10   7   4     1.158706175007   104.05895482    83.43978135
 H     10   7   4     1.119553482421   116.40565042   324.97775264
 O     10   7   4     1.469591780053   114.20318830   201.96094637
 H     13  10   7     0.973960984845   103.92291198   267.98647962
 O      1   2   3     1.461711325810   112.56772373   113.28504169
 H     15   1   2     0.969587541174   111.57273448    52.38761648
 O     16  15   1     1.881648213668   167.59078371   206.88335150
 H     17  16  15     0.945621488758    83.65960720   151.80611351
 H     17  16  15     0.993881280637    98.52095550   255.62333835
 O      2   1   3     2.317541801133   157.18358863   138.89820568
 H     20   2   1     0.967212489580   168.73893194    78.87626404
 H     20   2   1     0.950263121456    73.44788894   133.82766883
 O      9   7   4     3.164332473050   163.03686504   247.25351284
 H     23   9   7     0.959009906101    76.69058948   155.10105130
 H     23   9   7     0.949789450352    84.52603826    35.63740534
 O     18  17  16     1.829234812702   169.96482033   207.40674509
 H     26  18  17     0.981580358402   137.01518380   340.93002776
 H     26  18  17     0.953781945730   109.04113255   129.07988778
 O     15   1   2     2.998432924045    95.70784449   304.83944952
 H     29  15   1     0.962808392153     7.60845611   164.00750168
 H     29  15   1     0.953362470417   101.61023036   353.56133875
 O     12  10   7     3.335835727370   135.24365175   211.28909142
 H     32  12  10     0.946467115118    50.79953372   174.90011414
 H     32  12  10     0.973960984845    55.66330430   340.73381288
 O     14  13  10     2.233853173331   142.91344610   103.70288333
 H     35  14  13     1.002297361066   115.55649186   299.96411699
 H     35  14  13     0.977854794947   110.13115298   182.48886762
 O     21  20  22     2.092582136978   150.62238271   286.23582448
 H     38  21  20     0.944933860119   124.62018008    40.35353212
 H     38  21  20     1.010989614190    92.64421897   157.21500591
 O     17  16  15     2.704736586065   105.52485044    59.31164686
 H     41  17  16     0.974987179403   138.26907217   161.29343654
 H     41  17  16     0.988989383158    38.76903957   185.08410760
 O     35  14  13     2.865885552495   134.44358288    76.47099191
 H     44  35  14     0.963587048481    24.61409995    44.90454539
 H     44  35  14     0.937496666661   100.37807465   141.11746681
 O     34  32  12     1.947459884054   160.58567937   223.02780463
 H     47  34  32     0.900721932674    88.16726236   205.63616038
 H     47  34  32     0.984022357470   121.75678861   315.17974271
 O     48  47  34     2.304083331826   148.86559874    35.88353491
 H     50  48  47     1.001349089978    72.21298021   231.61415575
 H     50  48  47     0.986002028395   165.11540873   141.35065847
 O     25  23   9     1.942009268773   162.06811130    30.43455095
 H     53  25  23     1.004091629285   103.32153779    71.56212408
 H     53  25  23     1.000849639057   138.81171694   308.06024349
 O     32  12  10     2.636816262086   152.81861880   234.67364236
 H     56  32  12     0.973909646733   110.35857991   142.49490116
 H     56  32  12     0.994484791236     4.71490345   157.74950719
 O      8   7   4     2.924824781077   156.01998768   117.64473106
 H     59   8   7     0.965971014058    92.32873543    71.10009515
 H     59   8   7     0.951525091629   112.83187227   323.37525099
 O      3   1   2     1.891295852055   165.43705072    72.91813061
 H     62   3   1     0.947523086790    85.07981848   159.72206998
 H     62   3   1     0.989949493661   114.71457769    49.90805728
 O     36  35  14     2.422890835345   137.03941499    81.60300906
 H     65  36  35     0.980102035504    87.99215718   131.47216791
 H     65  36  35     0.933488082409   103.47935037   239.41532967
 O     37  35  14     2.174051517329   134.94883300   143.21977886
 H     68  37  35     0.978263768112   153.13150018   235.01326290
 H     68  37  35     0.999749968742    77.55759264   326.34427567
 O     54  53  25     1.894439231013   163.93424414   329.03011757
 H     71  54  53     0.957287835502   121.68680900    69.20009782
 H     71  54  53     0.984377976186    74.98591526   325.93047811
 O     60  59   8     2.755521729183    94.72591480    63.01897053
 H     74  60  59     0.967160793250   116.00302857   228.99548305
 H     74  60  59     0.929354614773    46.20246676   325.17453363
 O     33  32  12     1.976486782147   173.14320789    90.89747075
 H     77  33  32     0.940531764482   135.26321820   113.21289100
 H     77  33  32     0.972728122345   110.18206326   327.03616933
 O     29  15   1     2.705032347311   126.86358588   216.10833808
 H     80  29  15     0.980204060387     5.14517001   222.49714390
 H     80  29  15     0.979234394821   113.19300494   157.86170186
 O     76  74  60     2.498439512976   123.10842595   123.96705464
 H     83  76  74     0.958018788960    53.95840437   232.33959968
 H     83  76  74     0.979897953871   139.71170207   162.74358710
 O     22  20   2     1.865288181488   168.65821274   121.38402571
 H     86  22  20     0.956347217280   121.12533126   168.48521681
 H     86  22  20     1.030485322554   123.57127729   307.33662280
 O     19  17  16     1.674096771396   175.57776837   152.64241260
 H     89  19  17     0.974987179403    99.10536041   249.10845462
 H     89  19  17     0.963846460802   142.13214062   120.95136784
 O     37  35  14     2.740291955249   140.01002926   334.74419544
 H     92  37  35     0.972882315596    57.26604554   195.72869433
 H     92  37  35     0.973960984845    93.97039614   103.06003760
 O     15   1   2     2.604976007567   117.17120468   201.47405880
 H     95  15   1     1.006677704134     6.28697491    61.77776155
 H     95  15   1     1.003892424516   109.91090750   120.38775384
 Q     69  68  37     3.389542742023   117.41437972   142.44392023
 Q     98  69  68     1.588552800507   107.47611775   308.50825710
 Q     99  98  69     0.874585616163    24.96645516   146.61456979
 Q     61  59   8     7.129782605381   135.51915943   174.42454772
 Q    101  61  59     1.436871601779    41.47077432   211.01089721
 Q    102 101  61     0.800562302385    27.35219659   279.00350008
 Q     99  98  69     5.246389234512   141.41849886   210.93440851
 Q    104  99  98     1.552707313050   102.02178232   324.19202032
 Q    105 104  99     0.842674314311    22.94536072   355.32734022
 Q     69  68  37     5.120097655319   153.54996790   322.32569042
 Q    107  69  68     1.587198790322   122.04949066   103.02416418
 Q    108 107  69     0.853814968245    23.91807516   358.95570938
 Q     90  89  19     5.170763966765   122.25833915   113.73606373
 Q    110  90  89     1.531045394494    88.26421687   323.36952348
 Q    111 110  90     0.837257427557    24.83844049   343.36071942
 Q     85  83  76     4.998649817701    84.55133391   212.44988247
 Q    113  85  83     1.555924162676    46.74013218   246.52006132
 Q    113  85  83     0.851175657547    66.34086176   228.86216988
 Q     44  35  14     3.575374106300   117.73817395   275.87289161
 Q    116  44  35     1.509635717648    96.25095774   186.70728986
 Q    117 116  44     0.825408989532    25.31584757   210.74944853
 Q     52  50  51     2.455239295873    82.80991380   274.21943495
 Q    119  52  50     1.501499250749   164.05480445   256.34356205
 Q    119  52  50     0.822009732302   139.47488977   256.58654037
 Q    112 111 110     1.817305698005   109.72367212   120.41261389
 Q    122 112 111     1.376444695584   143.37371839   345.37613272
 Q    123 122 112     0.787210264161    32.27868204   219.50224415
 Q     64  62   3     2.384973794405    95.99043290   190.00424985
 Q    125  64  62     1.551193089206    83.49222963   260.34973544
 Q    126 125  64     0.832886546896    23.30035898   168.43838683
 Q     50  48  47     1.883772810081    82.93293736    33.30833812
 Q    128  50  48     1.531045394494   145.54573794   129.14316816
 Q    129 128  50     0.833126641034    24.05264661   240.60116694
 Q     56  32  12     1.932330199526   121.43889746   288.89174366
 Q    131  56  32     1.499666629621   146.61922738   260.27666958
 Q    131  56  32     0.832225930863   169.85655063   295.64353507
 Q    101  61  59     5.074100905579    59.50631423    33.70375885
 Q    134 101  61     1.582213639178    89.28559623    10.88890641
 Q    134 101  61     0.855394645763    91.71766852    34.12243285
 Q     69  68  37     3.550028168902   126.52178689   229.04428297
 Q    137  69  68     1.496462495354    59.23037492   331.30277637
 Q    137  69  68     0.820548596976    57.46822998   300.12975899
 Q     47  34  32     1.796273921205    92.20676721    57.31132516
 Q    140  47  34     1.633829856503   174.26179336   325.60227595
 Q    141 140  47     0.867179335547    22.13517872   302.51623650
 Q     80  29  15     2.041298606280   122.83959881    60.82910384
 Q    143  80  29     1.513241553751   121.58952845   184.38950298
 Q    143  80  29     0.820609529557   138.81677271   160.86837142
 Q     97  95  15     2.352232981658   163.84992360   171.86267716
 Q    146  97  95     1.500566559670    73.20661919   220.88883991
 Q    147 146  97     0.827163828996    25.16575690   343.94269948
 Q    104  99  98     4.048135373230   108.07736609   207.56218064
 Q    149 104  99     1.568725597420    97.66934008   242.13348885
 Q    150 149 104     0.859592926914    24.18573787   336.51718669
 Q    108 107  69     2.681715868618   115.60094374   288.96187716
 Q    152 108 107     1.570000000000   108.15385322   305.21215621
 Q    153 152 108     0.854400374532    23.72948905   276.37399297
 Q    147 146  97     3.471325395292    92.84343192   117.63263464
 Q    155 147 146     1.618054387219    72.29454815    51.23100302
 Q    155 147 146     0.866083136887    94.30534600    45.17536482
 Q     75  74  60     4.927778404109    91.07001048   187.57526092
 Q    158  75  74     1.633891061240    38.48093829    72.10453549
 Q    158  75  74     0.863828686720    56.83607651    91.46970146
 Q    123 122 112     2.656200293653   148.49554266   286.61284133
 Q    161 123 122     1.628312009413    99.44693434   129.85909369
 Q    161 123 122     0.866890996608    77.82046993   135.05995356
 Q    162 161 123     2.686279955626   108.44029961    84.15698757
 Q    164 162 161     1.522169504359   175.97738617    68.82537154
 Q    164 162 161     0.812588456723   156.31012319   291.87033893
 Q     56  32  12     4.419479607375   126.98421351    42.57091791
 Q    167  56  32     1.503495926167    78.67183713   103.51909176
 Q    167  56  32     0.827647267862    99.86379336    89.77624785
 Q     80  29  15     4.614856444138   106.86578580   251.62566257
 Q    170  80  29     1.634900608600   176.01605946   233.13411165
 Q    171 170  80     0.875099994286    23.87275453   292.56158433
 Q     46  44  35     3.699135034032   121.53901880   263.10951573
 Q    173  46  44     1.548741424512   145.94353827   203.54845150
 Q    174 173  46     0.843089556334    24.36863533   314.82450631
 Q    150 149 104     2.412571242471   152.21492766   207.93022732
 Q    176 150 149     1.410000000000    66.56674258   281.62215492
 Q    176 150 149     0.791012010023    39.99058274   265.62046591
 Q    158  75  74     3.729812327718   129.61110878   327.01702929
 Q    179 158  75     1.556727336434   112.10350141     3.90412462
 Q    180 179 158     0.852760224213    25.19712329    74.86967269
 Q    153 152 108     4.812753889407   149.74606460   148.64873563
 Q    182 153 152     1.563713528751    82.99816254    22.97796978
 Q    182 153 152     0.846994687114    68.88768632    42.83231552
 Q    121 119  52     2.000999750125    98.20696990   298.95571159
 Q    185 121 119     1.471801617067   154.66403241   285.52948101
 Q    185 121 119     0.817129120764   171.14800069    18.80644488
 Q     65  36  35     2.022992832414    93.18585024    49.73288711
 Q    188  65  36     1.455541136485   130.47360249    20.18768879
 Q    188  65  36     0.782687677174   150.38289519    49.47525821
 Q     83  76  74     3.001216420054    81.16630588    36.30202571
 Q    191  83  76     1.511886239107    28.83509351    71.65931430
 Q    192 191  83     0.833906469576    25.16586156   155.42256446
 Q    115 113  85     3.598444108222   118.70681599   232.67063146
 Q    194 115 113     1.525352418296   154.37912481   240.16382592
 Q    194 115 113     0.832466215531   130.19193273   243.98085602
 Q    132 131  56     4.396111918503   112.18505880    52.33198618
 Q    197 132 131     1.627421273057   127.74896651   279.56369941
 Q    198 197 132     0.878236870098    22.72575336    41.53566422
 Q     56  32  12     1.876406139406    95.37413954    21.33368162
 Q    200  56  32     1.408935768586   127.48076184    27.10072694
 Q    200  56  32     0.768244752667   155.15296685    26.98930789
 Q     42  41  17     3.127123278670    91.15204240    88.75696798
 Q    203  42  41     1.478445129181    88.92795290    63.85837090
 Q    204 203  42     0.823164625090    26.26037352   123.08477251
 Q    161 123 122     2.687415114939    79.12143489   344.02718031
 Q    206 161 123     1.649393828047    92.65853554     5.78793264
 Q    206 161 123     0.874128137060   101.55615135    25.45713296
 Q    120 119  52     2.369409209065   148.03429748    76.63689172
 Q    209 120 119     1.549516053483    89.02771100   161.85295935
 Q    210 209 120     0.820548596976    24.40999852   272.89984535
 Q     94  92  37     3.971145930333    99.68988116   169.20059005
 Q    212  94  92     1.511853167474    89.54382692   142.45945963
 Q    212  94  92     0.810678727980   106.65714765   125.28393553
 Q    127 126 125     2.024203547077    97.30266297   141.02066604
 Q    215 127 126     1.561953904570   143.44019538   355.10472422
 Q    215 127 126     0.853814968245   161.58551819   318.80534505
 Q    204 203  42     2.471032173000   116.66330537   272.53457205
 Q    218 204 203     1.537953185243    85.89870026   266.97163124
 Q    218 204 203     0.825227241431   107.95462556   278.89468771
 Q    186 185 121     3.299287801935    97.12739562   101.92522504
 Q    221 186 185     1.630889327943    86.35477758   225.69606166
 Q    222 221 186     0.851528038294    19.56065377    84.00683623
 Q     88  86  22     2.508405868276   177.75985394   190.42390577
 Q    224  88  86     1.427515323911    81.73248350   264.18425816
 Q    224  88  86     0.794292137692    60.07646111   281.03004799
 Q    213 212  94     1.980126258601   100.37056088   131.69734726
 Q    227 213 212     1.449310180741    93.56604692   164.12832023
 Q    227 213 212     0.811972905952   101.60746268   190.81201619
 Q    104  99  98     2.141284661132    48.57134127    47.67057702
 Q    230 104  99     1.411771936256   169.06330829   164.06076719
 Q    230 104  99     0.805170789336   143.45368169   119.73829039
 Q     42  41  17     4.137982600253   170.70442707   320.96972952
 Q    233  42  41     1.511853167474   100.14002148   131.26967258
 Q    233  42  41     0.833606621855    94.29941123   105.58362564
 Q    209 120 119     2.394076022185   145.61619934   357.33612103
 Q    236 209 120     1.582055624812   116.91655250   159.58780518
 Q    237 236 209     0.860581198958    23.23107905   109.64897147
 Q     85  83  76     3.606022739806   134.92011565    90.99676359
 Q    239  85  83     1.421759473329    84.17646884    82.53625424
 Q    240 239  85     0.801124210095    27.86927092   241.39615916
 Q    113  85  83     3.620897678753   105.89818262    98.21331439
 Q    242 113  85     1.490134222142    71.92561564   338.08345231
 Q    242 113  85     0.794040301244    68.71064420   308.93092427
 Q    232 230 104     3.628567210346   115.72861299    35.06218865
 Q    245 232 230     1.532644772933    12.55601832   258.47250561
 Q    245 232 230     0.836719785830    35.09276033   285.93655662
 Q     39  38  21     2.698110449926   113.65876717   156.69887540
 Q    248  39  38     1.578416928444    76.16609427   301.34243648
 Q    248  39  38     0.851938964950    99.91769729   301.04085749
 Q    236 209 120     2.503197954617   128.69285733    61.01736787
 Q    251 236 209     1.537172729396    99.65284956    24.66369695
 Q    251 236 209     0.848763806957   100.23730917    50.96437348
 Q    164 162 161     3.484895981231    82.93011989   205.13318771
 Q    254 164 162     1.540843924608    45.73975098   170.87028383
 Q    255 254 164     0.837257427557    24.50273993    72.34335800
 Q    244 242 113     2.201862847681    96.41356355   253.84448282
 Q    257 244 242     1.667393174989   126.44536529    26.98333059
 Q    257 244 242     0.871607709925   147.85154582    22.92733049
 Q    135 134 101     2.080240370726   165.59441627   327.29959924
 Q    260 135 136     1.493351934408    82.68940375   204.35268131
 Q    260 135 136     0.812526922631    69.35656706   180.55175052
 Q     88  86  22     2.595226387042   100.11325902   152.19187377
 Q    263  88  86     1.572068700789   118.33158163    50.06070477
 Q    264 263  88     0.860987804792    24.23959702    98.25413119
 Q    225 224  88     2.262034482496   158.00193825    95.99599259
 Q    266 225 224     1.521216618368    95.91818448   117.99652369
 Q    267 266 225     0.822800097229    25.78847617   302.60684936
 Q    262 260 135     3.836847664425   114.84536871   285.64121754
 Q    269 262 260     1.573689931340    79.03485971    38.19916006
 Q    269 262 260     0.858719977641   103.24527738    38.26940829
 Q     42  41  17     2.772814454665   118.06009884   265.05625967
 Q    272  42  41     1.522005256233    75.33535297   329.89716310
 Q    273 272  42     0.846817571854    26.79199962   243.39969882
 Q    159 158  75     3.782446298363   135.44496498   218.93693154
 Q    275 159 158     1.607233648229    96.03167893    70.08073250
 Q    276 275 159     0.860581198958    22.24628355    99.97489688
 Q    251 236 209     2.166656410232    73.83880521   266.67143376
 Q    278 251 236     1.575880706145    76.50472835   163.95769601
 Q    279 278 251     0.831865373723    22.65172420    31.91148428
 Q    175 174 173     1.922654415125    97.09450504   219.80714348
 Q    281 175 174     1.524795068198   124.32452798    81.10361277
 Q    281 175 174     0.847171765346   150.22602554    75.76147351
 Q     57  56  32     2.276620302115    95.35434260   181.16899180
 Q    284  57  56     1.629907972862   104.23412551     8.18715908
 Q    285 284  57     0.871148666991    22.17182952   181.86175362
 Q    115 113  85     3.034155566216   106.40751928   144.62850470
 Q    287 115 113     1.623145095178    50.69430864    85.16185895
 Q    288 287 115     0.867525215772    23.90789667   197.02002371
 Q    170  80  29     3.515195584886    71.82987294   184.25810609
 Q    290 170  80     1.586348007217   103.03796682   350.76571024
 Q    290 170  80     0.864233764672   111.77974604    14.29808776
 Q     78  77  33     2.333473805295   131.10188635     6.06639534
 Q    293  78  77     1.556245481921   100.46019695   195.63321573
 Q    294 293  78     0.838450952650    25.01896354   305.98669341
 Q    129 128  50     4.215756159931   133.48049293   182.49890303
 Q    296 129 128     1.437706506906    66.84514094   115.90121512
 Q    296 129 128     0.798373346248    91.36368681   128.87277921
 Q    231 230 232     2.691709493983   139.81434587    18.16434527
 Q    299 231 230     1.500199986668    96.89964448   104.23522455
 Q    299 231 230     0.824439203338    73.87589483   114.74850468
 Q     39  38  21     2.685237419671   144.83917705   245.34614768
 Q    302  39  38     1.598436736315    73.28472047   320.79702178
 Q    303 302  39     0.850646812725    24.93124605   317.76309865
 Q    186 185 121     2.469190150636   106.38893197   296.24551728
 Q    305 186 185     1.564864211361    72.75653689   124.31454123
 Q    305 186 185     0.842733647127    51.31229266   139.08126802
 Q    117 116  44     3.683951682636   118.71025434    41.15247874
 Q    308 117 116     1.564800306748    63.29739875   235.52368496
 Q    309 308 117     0.845754101379    24.45567218   155.41359562
 Q    309 308 117     2.276971673078   169.81864804     4.10500241
 Q    311 309 310     1.589245103815    70.22657674   274.49524980
 Q    312 311 309     0.847938677028    23.92439116   289.50819824
 Q    310 309 308     2.106845983930    96.31511824   186.62329015
 Q    314 310 309     1.517827394666   135.56515469    81.58478373
 Q    315 314 310     0.818657437516    26.53389135   240.00730641
 Q    272  42  41     2.588995944377    63.40067255   105.86089884
 Q    317 272  42     1.523285921946    63.44976978    78.90512112
 Q    318 317 272     0.816945530620    24.61009176     2.87779270
 Q    242 113  85     2.369071548096   104.00243617    84.71645506
 Q    320 242 113     1.586726189360    65.72191288   140.83758897
 Q    321 320 242     0.833966426183    24.08216843   321.32683348
 Q    240 239  85     4.233213909077    87.60317583   146.38780786
 Q    323 240 239     1.556598856482   100.41665805   247.71654024
 Q    323 240 239     0.836181798415   100.61417395   272.55488162
 Q    124 123 122     1.914183899211   113.43114539   210.92581649
 Q    326 124 123     1.556213352982   148.30135585   285.19157893
 Q    326 124 123     0.841605608346   169.59571707   249.53527283
 Q    328 326 327     3.290258348519    99.07159713   193.02397916
 Q    329 328 326     1.548353964699   107.66232398   127.86798780
 Q    329 328 326     0.831685036537    98.86485140   151.17019821
 Q    323 240 239     2.280372776543    81.90697036    43.42519191
 Q    332 323 240     1.567322557740    93.81015069   195.31485297
 Q    332 323 240     0.847230783199   110.12996485   176.49885231
 Q     60  59   8     2.001249609619   142.59405096    77.22099902
 Q    335  60  59     1.508144555406    78.19039244   128.03658981
 Q    336 335  60     0.828613299435    26.42503509    79.73521912
 Q    234 233  42     2.376573163191    81.70122656    26.71356466
 Q    338 234 233     1.504293854272   157.34434955   253.64976172
 Q    338 234 233     0.823893196962   151.41663470   311.93970873
 Q    308 117 116     2.203701431683   105.65804400    80.29269101
 Q    341 308 117     1.549516053483    92.75958347   307.78726886
 Q    341 308 117     0.843860177992    69.94510645   297.10103876
 Q     64  62   3     2.225398840658   160.60390526   352.22565785
 Q    344  64  62     1.633952263685    70.89380082   163.62703334
 Q    345 344  64     0.870976463517    20.60436128    42.28162297
 Q    156 155 147     2.201681175829   161.39153127   340.38607169
 Q    347 156 155     1.430174814489    74.77507861    51.10661741
 Q    348 347 156     0.788289287001    27.62175232   300.01856291
 Q    126 125  64     3.740454517836   134.11784586   114.59505469
 Q    350 126 125     1.514001321003    89.73390954   203.17134480
 Q    351 350 126     0.825711814134    24.37467570     7.13353044
 Q    182 153 152     2.641173981395    95.90893220   222.37716177
 Q    353 182 153     1.528201557387    61.70865294    71.24383798
 Q    353 182 153     0.843208159353    48.58219155    98.63877860
 Q    328 326 327     2.556677531485    81.72188462   257.24328628
 Q    356 328 326     1.551193089206    92.77203596   114.74318285
 Q    356 328 326     0.853814968245   117.96066838   117.73597371
 Q    265 264 263     3.455806707558   104.96826246   120.04318504
 Q    359 265 264     1.438992703248    17.94363446   216.88558555
 Q    359 265 264     0.807341315678    45.47257581   225.10497658
 Q    262 260 135     2.052364490046   117.01252556   257.34938627
 Q    362 262 260     1.481688226315   136.19055250   311.36604484
 Q    363 362 262     0.816639455329    25.62430977   200.08740129
 Q    269 262 260     2.381155181839   134.63910755   199.10990257
 Q    365 269 262     1.601155832516   145.74048198     8.44043444
 Q    365 269 262     0.864985549012   127.48441573   346.53567142
 Q    219 218 204     2.772020923442   168.05984759   304.64179724
 Q    368 219 220     1.483880049061    54.32756311   186.15978947
 Q    368 219 220     0.797809501072    36.85416471   217.03178693
 Q     85  83  76     2.090956718825    82.58286659   176.83627159
 Q    371  85  83     1.610403676101   138.98906184   303.83717151
 Q    372 371  85     0.861858457057    22.42321956   158.06638771
 Q     82  80  29     3.074947154017   136.22508086    68.01307412
 Q    374  82  80     1.604244370412    52.66378869   128.36675809
 Q    374  82  80     0.868158971618    35.99655364   106.07845122
 Q    128  50  48     2.863581673359   114.71033606   240.10653890
 Q    377 128  50     1.526925014531    47.79259055   155.17214022
 Q    377 128  50     0.835523787812    69.77594177   167.34071942
 Q    132 131  56     2.709040420518   112.40521042    12.36304682
 Q    380 132 131     1.602934808406    68.41489479   169.33762200
 Q    381 380 132     0.864927742647    22.23803978    13.71210592
 Q    224  88  86     2.381470134182   177.24714808   151.15086246
 Q    383 224 226     1.587734234688    85.75934019   203.97912960
 Q    384 383 224     0.860116271210    24.41649206    74.31933614
 Q    254 164 162     2.087869727737   130.17777736   136.32402907
 Q    386 254 164     1.555281325034    72.21596198   205.21814391
 Q    387 386 254     0.836062198643    25.54524329    84.74589118
 Q    160 158  75     2.128990371044   110.14251345   108.14688895
 Q    389 160 158     1.575848977536   175.47286144   297.12829518
 Q    390 389 160     0.844452485342    24.54278121    80.72243761
 Q    377 128  50     3.079009581018   112.28761636     6.19249034
 Q    392 377 128     1.583445610054    62.93278414   170.56546811
 Q    393 392 377     0.846345083285    22.34635804   313.88817885
 Q    297 296 129     3.602068849981   176.77178561   157.31113450
 Q    395 297 298     1.467855578727   157.90142730    83.00330833
 Q    396 395 297     0.821035931004    27.11573337   128.57370844
 Q    379 377 128     2.049878045153    89.47812512   188.68459132
 Q    398 379 377     1.444541449734   137.25492576   326.59320277
 Q    399 398 379     0.802869852467    26.55816571   204.98627967
 Q    144 143  80     3.195966207581   116.58829681   245.77322720
 Q    401 144 143     1.538960688257    55.16928764    21.71994333
 Q    401 144 143     0.840773453434    70.98035285    41.98628194
 Q    218 204 203     2.336514498136    59.52907439   133.04692716
 Q    404 218 204     1.457326318983    68.88037923   283.44904051
 Q    404 218 204     0.814432317630    49.52993082   307.13385249
 Q    110  90  89     2.549686255209   129.78588934    93.37984984
 Q    407 110  90     1.567003509888    69.05086007    33.98125567
 Q    407 110  90     0.842674314311    46.00785112    42.85313404
 Q    152 108 107     1.954507610627   131.12047120   108.03971744
 Q    410 152 108     1.655113289174    85.72222025   348.40039206
 Q    410 152 108     0.886622805933    71.02729564   332.45275244
 Q     72  71  54     2.284644392460   140.56631403   336.36571293
 Q    413  72  71     1.479864858695    82.41973297   175.11677608
 Q    413  72  71     0.818046453449    65.52152493   154.50265329
 Q    277 276 275     1.813808148620    88.48752890   258.75306584
 Q    416 277 276     1.615363736129   159.15589353   242.71333520
 Q    416 277 276     0.860755482120   166.53022043   153.31562691
 Q    295 294 293     1.921171517590   120.86616342   214.05228405
 Q    419 295 294     1.508940025316   135.46997745   342.97733215
 Q    420 419 295     0.849941174435    27.51939152   188.88639977
 Q    379 377 128     2.236157418430    96.66346578   111.63178077
 Q    422 379 377     1.454200811442   152.56871541   297.21248204
 Q    422 379 377     0.803367910736   139.84316592   338.31996072
 Q    221 186 185     2.078869885298    54.57814721    22.11526197
 Q    425 221 186     1.586001261034    67.44811032   159.88017406
 Q    425 221 186     0.833126641034    84.42691929   177.08504843
 Q    293  78  77     2.426355291378   113.08956400   341.91703944
 Q    428 293  78     1.400214269317    71.16206856    85.85406411
 Q    428 293  78     0.788416133777    42.16175749    95.21284478
 Q     80  29  15     2.004145703286   141.50446304   305.41942144
 Q    431  80  29     1.497898527938   170.18864656    23.73136287
 Q    432 431  80     0.834326075345    26.64670949   130.59597339
 Q    138 137  69     2.538385313541   170.14090193   306.79063298
 Q    434 138 139     1.607046981267    65.93852653   100.73120188
 Q    434 138 139     0.867755725997    65.75541342   126.44977007
 Q     57  56  32     2.628212320190   158.73111772   201.44506842
 Q    437  57  56     1.445994467486    57.27525066   230.72433706
 Q    437  57  56     0.808269756950    31.57051311   243.67547259
 Q    166 164 162     1.812567240132   115.28093602   334.03115274
 Q    440 166 164     1.548321672005   137.34241615    52.33559638
 Q    440 166 164     0.847407812095   155.95502073    20.48772857
 Q    210 209 120     2.777480873021    90.24229707    93.26425734
 Q    443 210 209     1.494356048604    76.78554605   329.08589032
 Q    444 443 210     0.822435407798    24.87422910   286.40254725
 Q    277 276 275     1.909345437578   106.04670432   126.63999319
 Q    446 277 276     1.537367880502   134.73512917   214.27157801
 Q    447 446 277     0.848822714116    28.23337383   194.70945895
 Q    266 225 224     2.360614326823   125.52066321   274.50035579
 Q    449 266 225     1.450448206590    78.81959088   348.63901839
 Q    450 449 266     0.813080561814    27.59240354   323.30836384
 Q    437  57  56     3.005511603704    95.75803534   109.92569849
 Q    452 437  57     1.632697155017    99.10004838   305.81325051
 Q    452 437  57     0.860058137570   114.21662101   323.32810601
 Q    138 137  69     1.985346317397   124.43939491   125.83961529
 Q    455 138 137     1.541622521890    97.13581751    21.42984785
 Q    456 455 138     0.842555636145    24.40955567    73.29374278
 Q    287 115 113     2.671048483274    79.23244866   200.00443209
 Q    458 287 115     1.514892735477   116.40078377   341.25271602
 Q    458 287 115     0.820487659871   117.63711449   312.78442139
 Q    351 350 126     2.616963889701   141.28073779   229.33433376
 Q    461 351 350     1.533199269502    70.35514705   185.87396822
 Q    462 461 351     0.841070746133    24.33032255    43.29027622
 Q    163 161 123     2.437724348650   141.94028580     6.79877711
 Q    464 163 161     1.415379807684   159.35324682   137.57039534
 Q    465 464 163     0.799812478022    28.73825251   147.36572624
 Q    397 396 395     2.353571753739   126.98041915   180.83525918
 Q    467 397 396     1.599093493202   152.47240506   124.09687162
 Q    468 467 397     0.867352292901    24.39976633   169.71288279
 Q    129 128  50     3.905867381261   145.95899220   343.74886893
 Q    470 129 128     1.444056785587    81.82636701   172.67436143
 Q    470 129 128     0.804984471900    89.54077785   200.12227667
 Q    465 464 163     2.060897862583   128.10337517   168.45590299
 Q    473 465 464     1.496863387220    96.10911199   216.48664682
 Q    473 465 464     0.811048703840   109.70543013   194.68182830
 Q     94  92  37     2.527350391220   149.77929541   144.31610610
 Q    476  94  92     1.572036895241    70.81704310   196.35098748
 Q    477 476  94     0.854751425854    23.36643652   324.47889022
 Q    217 215 127     2.196815877583   109.50930259   317.22037053
 Q    479 217 215     1.508442905781   142.16071996    10.94251176
 Q    479 217 215     0.821279489577   151.44934835    55.74698166
 Q    243 242 113     2.018167485617   167.00317676    60.22354180
 Q    482 243 244     1.553737429555    88.86888527   189.57417707
 Q    482 243 244     0.822313808713    69.17871831   204.41927828
 Q    241 240 239     2.172671167020   132.15633242   128.35549812
 Q    485 241 240     1.590754537947   135.71976206    83.23915831
 Q    485 241 240     0.867409937688   158.47829769   100.21944415
 Q    350 126 125     2.392989761783   115.71686711   352.81898781
 Q    488 350 126     1.674455135260    70.89919902    72.38902817
 Q    489 488 350     0.892468486839    20.65940625    11.57854447
 Q    411 410 152     2.215039503034   137.04020846    86.51844591
 Q    491 411 410     1.643076382887    82.25932839   118.85587990
 Q    491 411 410     0.870976463517    62.98866453   126.59169214
 Q    342 341 308     1.915202339180    97.91002890   141.71725629
 Q    494 342 341     1.561633759881    85.44348201   131.04490482
 Q    494 342 341     0.858487041253    72.31038751   152.61653126
 Q    320 242 113     3.652355404393   161.65186172    52.15331424
 Q    497 320 242     1.554123547212    81.50813914   176.49373338
 Q    497 320 242     0.824863625092    58.32426938   175.34074423
 Q     66  65  36     2.158541174034   156.20133749   304.61009934
 Q    500  66  65     1.544991909364    60.23311160   273.91792478
 Q    501 500  66     0.842080756222    23.64343557   299.87269346
 Q    100  99  98     1.994467347439   108.51438143   256.84673638
 Q    503 100  99     1.550838482886   161.56099847   198.07940515
 Q    504 503 100     0.840832920383    24.43485242   205.99303704
 Q    331 329 328     2.059150310201    86.39774779    82.24857473
 Q    506 331 329     1.426253834351   132.88696774   296.66585821
 Q    507 506 331     0.791517529812    25.73862682   166.07388669
 Q    466 465 464     2.199568139431   108.99472360   210.64580148
 Q    509 466 465     1.541590088188   144.92326289   315.00970012
 Q    509 466 465     0.828613299435   168.72250592   340.39386875
 Q    241 240 239     2.217678966848    95.87649655   236.26266634
 Q    512 241 240     1.467140075112   166.89435243   341.15891474
 Q    513 512 241     0.805853584716    25.68249917    87.36422878
 Q    331 329 328     2.487589194381   119.45321985     6.43353983
 Q    515 331 329     1.432236014070   160.53582252   192.24210320
 Q    515 331 329     0.804798111330   140.79346376   148.66232744
 Q    484 482 243     2.205538483001   123.40088910    74.35242018
 Q    518 484 482     1.553125880281   134.08056398     8.45831488
 Q    518 484 482     0.847112743382   158.04142279    15.79329477
 Q    107  69  68     2.051072889977    69.97497827    28.78451170
 Q    521 107  69     1.401784576888   105.17446846   242.64223876
 Q    522 521 107     0.800624756050    29.53141767   134.47516739
 Q    103 102 101     2.110852908187   116.26852308   127.78049241
 Q    524 103 102     1.515288751361   150.45355535   275.26951821
 Q    524 103 102     0.833486652563   155.18335954   335.84260061
 Q     92  37  35     1.981136037732   110.46802924   306.62375038
 Q    527  92  37     1.550806241927   150.75686287    62.42135946
 Q    528 527  92     0.847230783199    23.82776499   214.05965667
 Q    490 489 488     2.348999787143    87.52035430   273.59069232
 Q    530 490 489     1.455678535941   113.65031477   346.87328682
 Q    531 530 490     0.809506022214    26.63841036   118.43277283
 Q    169 167  56     1.940515395456   138.49625718   264.71074487
 Q    533 169 167     1.440833092346   167.99404925   200.61256440
 Q    534 533 169     0.795110055275    28.09819021   232.55564626
 Q    347 156 155     2.358007633575   150.65001335   330.54100167
 Q    536 347 156     1.615270875117   143.16880909   228.98899290
 Q    537 536 347     0.841486779456    21.92733607   309.79612488
 Q    265 264 263     1.979141227907   101.80464969   192.77868984
 Q    539 265 264     1.426499211356   152.36198426   182.38112474
 Q    539 265 264     0.786256955454   178.26480736    71.32298498
 Q    374  82  80     2.124829404917   156.16944655   221.75308376
 Q    542 374  82     1.518222645069    69.62805978   108.29265079
 Q    542 374  82     0.831564790019    63.91600149    82.01727771
 Q    329 328 326     2.410539358733    87.65732291   347.13479340
 Q    545 329 328     1.523482851889    61.52707288   235.50904362
 Q    545 329 328     0.835284382710    53.99990525   264.22163379
 Q     49  47  34     1.982044399099   130.20826264   295.11850893
 Q    548  49  47     1.593141550522    77.78506489   150.51876593
 Q    549 548  49     0.853814968245    22.82852707    75.07171585
 Q    302  39  38     2.586464768753   144.78292187   246.98666709
 Q    551 302  39     1.533003587732    81.50545192   241.08861834
 Q    551 302  39     0.840595027347    77.70712463   215.68537575
 Q    493 491 411     1.954763412795    86.59906414    84.13549261
 Q    554 493 491     1.523614124377   124.38964557   323.13959476
 Q    555 554 493     0.846699474430    26.24042368   152.40656010
 Q    535 534 533     2.051584753307   103.77091234   221.55286171
 Q    557 535 534     1.491609868565   152.35847038   202.67456959
 Q    557 535 534     0.808640834982   176.02285016   272.22492791
 Q    112 111 110     2.201022489662   125.79719696   231.01208431
 Q    560 112 111     1.529378958924   145.89652047   327.61814889
 Q    561 560 112     0.825469563340    25.60248785   196.53244404
 Q    478 477 476     2.043722094611   124.81738070   246.57094733
 Q    563 478 477     1.535643187723   153.03380852   228.32002177
 Q    564 563 478     0.852642949892    25.81378973   197.40912184
 Q    288 287 115     1.950230755577    74.44824739   293.36365331
 Q    566 288 287     1.546770829826   111.96470224   229.87647524
 Q    566 288 287     0.822921624458   135.44469048   217.04693917
 Q    526 524 103     2.425716389028    81.96223711   343.98276412
 Q    569 526 524     1.467071913711   128.22806922   297.48092999
 Q    569 526 524     0.810555365166   155.49681581   286.89781937
 Q    352 351 350     2.444933536929   101.56702462   128.96565464
 Q    572 352 351     1.526138918972   134.11357648    17.81045500
 Q    573 572 352     0.837675354777    24.69409979   179.21777208
 Q    442 440 166     2.166979464600    91.32618186   191.49349635
 Q    575 442 440     1.577371230878   115.47319782    22.05812291
 Q    575 442 440     0.853053339481   136.22198312     9.75212940
 Q    165 164 166     2.371370911519   146.84616941   189.34309508
 Q    578 165 164     1.512183851256    74.95552924   220.76072830
 Q    579 578 165     0.820792300159    25.62610740    59.58821717
 Q    181 180 179     2.057838672005    89.94775985   258.96896728
 Q    581 181 180     1.424078649513   168.97112827   211.78083354
 Q    581 181 180     0.808269756950   160.70901551    68.18823283
 Q    115 113  85     1.945404842186    87.45249901   255.90994081
 Q    584 115 113     1.584203269786   149.83612984    86.58835786
 Q    585 584 115     0.865621164251    23.88293926   130.85302853
 Q    205 204 203     2.009104278030    78.78690938   153.94188193
 Q    587 205 204     1.571655178466   152.74296488    33.87209586
 Q    588 587 205     0.858020978765    24.38650862   214.50891373
 Q    480 479 217     1.869384925584    94.86810986    81.75377560
 Q    590 480 479     1.460068491544   143.77009392   287.70627238
 Q    591 590 480     0.819817052762    27.36933084   257.12943357
 Q    499 497 320     1.815736765063   112.13781185    36.33296511
 Q    593 499 497     1.480844353739   141.34638554   149.34191921
 Q    594 593 499     0.811233628494    26.59542857   172.52815688
 Q    139 137  69     2.035706265648    94.68383304   316.79264351
 Q    596 139 137     1.572291321607   173.79964382    47.77404595
 Q    596 139 137     0.843386032609   157.54398787   146.53187077
 Q    552 551 302     1.963466322604   121.29213633   147.59803338
 Q    599 552 551     1.510066223713    97.69874732   239.33468354
 Q    600 599 552     0.818413098624    25.82833448   328.26075766
 Q    247 245 232     1.952972094015   121.06060963   219.55380496
 Q    602 247 245     1.607544711664   164.97080480     0.95073177
 Q    603 602 247     0.833606621855    21.38482936    96.29254942
 Q    450 449 266     2.248243759026    87.09088008   230.88036561
 Q    605 450 449     1.574229970494   124.23807632   145.92302630
 Q    605 450 449     0.844570896965   130.24363435   175.73804206
 Q    472 470 129     1.864215652761   104.10061266    43.91727766
 Q    608 472 470     1.574357011608   159.08714380   307.38919327
 Q    609 608 472     0.846758525201    24.19449794   220.56435892
 Q    470 129 128     2.212012658192    99.27023719    20.41203433
 Q    611 470 129     1.405062276200    94.35111706    17.73370314
 Q    612 611 470     0.802122185206    29.96317465    46.07470941

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.107785993371     0.00000000     0.00000000
 H      1   2   0     2.162642746444   101.53715455     0.00000000
 C      1   2   3     2.886645587387   117.66565202   236.15754764
 H      4   1   2     2.076464233606   109.15297428   172.92383607
 H      4   1   2     2.012802296566   118.00213063   285.59700074
 C      4   1   2     2.973842989941   112.67742362    55.75393431
 H      7   4   1     2.003733570981   106.25603277   155.52305249
 H      7   4   1     2.153292970270   115.46520414    34.85056348
 C      7   4   1     2.933887308929   112.95810757   267.49823002
 H     10   7   4     2.189637340447   104.05895482    83.43978135
 H     10   7   4     2.115649474053   116.40565042   324.97775264
 O     10   7   4     2.777125992962   114.20318830   201.96094637
 H     13  10   7     1.840519526481   103.92291198   267.98647962
 O      1   2   3     2.762234092631   112.56772373   113.28504169
 H     15   1   2     1.832254915681   111.57273448    52.38761648
 O     16  15   1     3.555799804215   167.59078371   206.88335150
 H     17  16  15     1.786965640103    83.65960720   151.80611351
 H     17  16  15     1.878163430034    98.52095550   255.62333835
 O      2   1   3     4.379519308056   157.18358863   138.89820568
 H     20   2   1     1.827766718615   168.73893194    78.87626404
 H     20   2   1     1.795737054718    73.44788894   133.82766883
 O      9   7   4     5.979721770739   163.03686504   247.25351284
 H     23   9   7     1.812266082249    76.69058948   155.10105130
 H     23   9   7     1.794841946053    84.52603826    35.63740534
 O     18  17  16     3.456752830641   169.96482033   207.40674509
 H     26  18  17     1.854918055815   137.01518380   340.93002776
 H     26  18  17     1.802386668908   109.04113255   129.07988778
 O     15   1   2     5.666217057379    95.70784449   304.83944952
 H     29  15   1     1.819444180610     7.60845611   164.00750168
 H     29  15   1     1.801593975447   101.61023036   353.56133875
 O     12  10   7     6.303815952480   135.24365175   211.28909142
 H     32  12  10     1.788563642336    50.79953372   174.90011414
 H     32  12  10     1.840519526481    55.66330430   340.73381288
 O     14  13  10     4.221370720986   142.91344610   103.70288333
 H     35  14  13     1.894067517167   115.55649186   299.96411699
 H     35  14  13     1.847877761191   110.13115298   182.48886762
 O     21  20  22     3.954407151624   150.62238271   286.23582448
 H     38  21  20     1.785666210295   124.62018008    40.35353212
 H     38  21  20     1.910493495058    92.64421897   157.21500591
 O     17  16  15     5.111211412060   105.52485044    59.31164686
 H     41  17  16     1.842458753156   138.26907217   161.29343654
 H     41  17  16     1.868919083525    38.76903957   185.08410760
 O     35  14  13     5.415738825377   134.44358288    76.47099191
 H     44  35  14     1.820915627822    24.61409995    44.90454539
 H     44  35  14     1.771611951453   100.37807465   141.11746681
 O     34  32  12     3.680165837660   160.58567937   223.02780463
 H     47  34  32     1.702117775570    88.16726236   205.63616038
 H     47  34  32     1.859532765273   121.75678861   315.17974271
 O     48  47  34     4.354086486885   148.86559874    35.88353491
 H     50  48  47     1.892275544510    72.21298021   231.61415575
 H     50  48  47     1.863273801158   165.11540873   141.35065847
 O     25  23   9     3.669865667518   162.06811130    30.43455095
 H     53  25  23     1.897458192711   103.32153779    71.56212408
 H     53  25  23     1.891331719051   138.81171694   308.06024349
 O     32  12  10     4.982860600812   152.81861880   234.67364236
 H     56  32  12     1.840422511510   110.35857991   142.49490116
 H     56  32  12     1.879303899786     4.71490345   157.74950719
 O      8   7   4     5.527117825941   156.01998768   117.64473106
 H     59   8   7     1.825420669876    92.32873543    71.10009515
 H     59   8   7     1.798121832734   112.83187227   323.37525099
 O      3   1   2     3.574031198605   165.43705072    72.91813061
 H     62   3   1     1.790559139601    85.07981848   159.72206998
 H     62   3   1     1.870733429434   114.71457769    49.90805728
 O     36  35  14     4.578600131190   137.03941499    81.60300906
 H     65  36  35     1.852124430402    87.99215718   131.47216791
 H     65  36  35     1.764036825033   103.47935037   239.41532967
 O     37  35  14     4.108361968788   134.94883300   143.21977886
 H     68  37  35     1.848650608469   153.13150018   235.01326290
 H     68  37  35     1.889253643319    77.55759264   326.34427567
 O     54  53  25     3.579971323970   163.93424414   329.03011757
 H     71  54  53     1.809011840433   121.68680900    69.20009782
 H     71  54  53     1.860204787255    74.98591526   325.93047811
 O     60  59   8     5.207181424225    94.72591480    63.01897053
 H     74  60  59     1.827669026709   116.00302857   228.99548305
 H     74  60  59     1.756225703217    46.20246676   325.17453363
 O     33  32  12     3.735018725572   173.14320789    90.89747075
 H     77  33  32     1.777347455125   135.26321820   113.21289100
 H     77  33  32     1.838189753995   110.18206326   327.03616933
 O     29  15   1     5.111770319816   126.86358588   216.10833808
 H     80  29  15     1.852317229490     5.14517001   222.49714390
 H     80  29  15     1.850484827127   113.19300494   157.86170186
 O     76  74  60     4.721366441692   123.10842595   123.96705464
 H     83  76  74     1.810393142285    53.95840437   232.33959968
 H     83  76  74     1.851738772005   139.71170207   162.74358710
 O     22  20   2     3.524883823853   168.65821274   121.38402571
 H     86  22  20     1.807234329598   121.12533126   168.48521681
 H     86  22  20     1.947335044653   123.57127729   307.33662280
 O     19  17  16     3.163584419621   175.57776837   152.64241260
 H     89  19  17     1.842458753156    99.10536041   249.10845462
 H     89  19  17     1.821405846065   142.13214062   120.95136784
 O     37  35  14     5.178401322407   140.01002926   334.74419544
 H     92  37  35     1.838481137012    57.26604554   195.72869433
 H     92  37  35     1.840519526481    93.97039614   103.06003760
 O     15   1   2     4.922691239737   117.17120468   201.47405880
 H     95  15   1     1.902345165937     6.28697491    61.77776155
 H     95  15   1     1.897081750253   109.91090750   120.38775384
 Q     69  68  37     6.405307501644   117.41437972   142.44392023
 Q     98  69  68     3.001929742233   107.47611775   308.50825710
 Q     99  98  69     1.652727295216    24.96645516   146.61456979
 Q     61  59   8    13.473336518566   135.51915943   174.42454772
 Q    101  61  59     2.715293816972    41.47077432   211.01089721
 Q    102 101  61     1.512843504649    27.35219659   279.00350008
 Q     99  98  69     9.914238845180   141.41849886   210.93440851
 Q    104  99  98     2.934191587802   102.02178232   324.19202032
 Q    105 104  99     1.592423674138    22.94536072   355.32734022
 Q     69  68  37     9.675582347485   153.54996790   322.32569042
 Q    107  69  68     2.999371033800   122.04949066   103.02416418
 Q    108 107  69     1.613476459027    23.91807516   358.95570938
 Q     90  89  19     9.771327800335   122.25833915   113.73606373
 Q    110  90  89     2.893256494194    88.26421687   323.36952348
 Q    111 110  90     1.582187241675    24.83844049   343.36071942
 Q     85  83  76     9.446079194830    84.55133391   212.44988247
 Q    113  85  83     2.940270552609    46.74013218   246.52006132
 Q    113  85  83     1.608488884624    66.34086176   228.86216988
 Q     44  35  14     6.756477887220   117.73817395   275.87289161
 Q    116  44  35     2.852798068341    96.25095774   186.70728986
 Q    117 116  44     1.559796938692    25.31584757   210.74944853
 Q     52  50  51     4.639729862442    82.80991380   274.21943495
 Q    119  52  50     2.837422374204   164.05480445   256.34356205
 Q    119  52  50     1.553373273470   139.47488977   256.58654037
 Q    112 111 110     3.434210070843   109.72367212   120.41261389
 Q    122 112 111     2.601103513141   143.37371839   345.37613272
 Q    123 122 112     1.487611809076    32.27868204   219.50224415
 Q     64  62   3     4.506947308005    95.99043290   190.00424985
 Q    125  64  62     2.931330119430    83.49222963   260.34973544
 Q    126 125  64     1.573927474260    23.30035898   168.43838683
 Q     50  48  47     3.559814709580    82.93293736    33.30833812
 Q    128  50  48     2.893256494194   145.54573794   129.14316816
 Q    129 128  50     1.574381186427    24.05264661   240.60116694
 Q     56  32  12     3.651574877409   121.43889746   288.89174366
 Q    131  56  32     2.833959222165   146.61922738   260.27666958
 Q    131  56  32     1.572679090878   169.85655063   295.64353507
 Q    101  61  59     9.588661087427    59.50631423    33.70375885
 Q    134 101  61     2.989950463401    89.28559623    10.88890641
 Q    134 101  61     1.616461616915    91.71766852    34.12243285
 Q     69  68  37     6.708581006931   126.52178689   229.04428297
 Q    137  69  68     2.827904285903    59.23037492   331.30277637
 Q    137  69  68     1.550612127859    57.46822998   300.12975899
 Q     47  34  32     3.394465772582    92.20676721    57.31132516
 Q    140  47  34     3.087490978214   174.26179336   325.60227595
 Q    141 140  47     1.638731453180    22.13517872   302.51623650
 Q     80  29  15     3.857495323424   122.83959881    60.82910384
 Q    143  80  29     2.859612111060   121.58952845   184.38950298
 Q    143  80  29     1.550727273749   138.81677271   160.86837142
 Q     97  95  15     4.445076138511   163.84992360   171.86267716
 Q    146  97  95     2.835659843497    73.20661919   220.88883991
 Q    147 146  97     1.563113104689    25.16575690   343.94269948
 Q    104  99  98     7.649867208445   108.07736609   207.56218064
 Q    149 104  99     2.964461758395    97.66934008   242.13348885
 Q    150 149 104     1.624395218523    24.18573787   336.51718669
 Q    108 107  69     5.067708560680   115.60094374   288.96187716
 Q    152 108 107     2.966870030256   108.15385322   305.21215621
 Q    153 152 108     1.614582716585    23.72948905   276.37399297
 Q    147 146  97     6.559854318828    92.84343192   117.63263464
 Q    155 147 146     3.057679661634    72.29454815    51.23100302
 Q    155 147 146     1.636659937924    94.30534600    45.17536482
 Q     75  74  60     9.312151632417    91.07001048   187.57526092
 Q    158  75  74     3.087606638406    38.48093829    72.10453549
 Q    158  75  74     1.632399644525    56.83607651    91.46970146
 Q    123 122 112     5.019491111845   148.49554266   286.61284133
 Q    161 123 122     3.077063758366    99.44693434   129.85909369
 Q    161 123 122     1.638186571551    77.82046993   135.05995356
 Q    162 161 123     5.076333435176   108.44029961    84.15698757
 Q    164 162 161     2.876483492645   175.97738617    68.82537154
 Q    164 162 161     1.535569642793   156.31012319   291.87033893
 Q     56  32  12     8.351606112388   126.98421351    42.57091791
 Q    167  56  32     2.841195543921    78.67183713   103.51909176
 Q    167  56  32     1.564026671748    99.86379336    89.77624785
 Q     80  29  15     8.720814826782   106.86578580   251.62566257
 Q    170  80  29     3.089514406435   176.01605946   233.13411165
 Q    171 170  80     1.653699328997    23.87275453   292.56158433
 Q     46  44  35     6.990352146713   121.53901880   263.10951573
 Q    173  46  44     2.926697144587   145.94353827   203.54845150
 Q    174 173  46     1.593208367841    24.36863533   314.82450631
 Q    150 149 104     4.559098926845   152.21492766   207.93022732
 Q    176 150 149     2.664513848829    66.56674258   281.62215492
 Q    176 150 149     1.494796067585    39.99058274   265.62046591
 Q    158  75  74     7.048323830311   129.61110878   327.01702929
 Q    179 158  75     2.941788331048   112.10350141     3.90412462
 Q    180 179 158     1.611483281664    25.19712329    74.86967269
 Q    153 152 108     9.094786800943   149.74606460   148.64873563
 Q    182 153 152     2.954990321248    82.99816254    22.97796978
 Q    182 153 152     1.600587995533    68.88768632    42.83231552
 Q    121 119  52     3.781341521781    98.20696990   298.95571159
 Q    185 121 119     2.781301979718   154.66403241   285.52948101
 Q    185 121 119     1.544150254295   171.14800069    18.80644488
 Q     65  36  35     3.822902424149    93.18585024    49.73288711
 Q    188  65  36     2.750574124613   130.47360249    20.18768879
 Q    188  65  36     1.479065358254   150.38289519    49.47525821
 Q     83  76  74     5.671477102529    81.16630588    36.30202571
 Q    191  83  76     2.857050937556    28.83509351    71.65931430
 Q    192 191  83     1.575854848803    25.16586156   155.42256446
 Q    115 113  85     6.800073872763   118.70681599   232.67063146
 Q    194 115 113     2.882498328293   154.37912481   240.16382592
 Q    194 115 113     1.573133163095   130.19193273   243.98085602
 Q    132 131  56     8.307447580037   112.18505880    52.33198618
 Q    197 132 131     3.075380510596   127.74896651   279.56369941
 Q    198 197 132     1.659627165198    22.72575336    41.53566422
 Q     56  32  12     3.545893719486    95.37413954    21.33368162
 Q    200  56  32     2.662502742913   127.48076184    27.10072694
 Q    200  56  32     1.451772186362   155.15296685    26.98930789
 Q     42  41  17     5.909406583696    91.15204240    88.75696798
 Q    203  42  41     2.793856398183    88.92795290    63.85837090
 Q    204 203  42     1.555555704553    26.26037352   123.08477251
 Q    161 123 122     5.078478575394    79.12143489   344.02718031
 Q    206 161 123     3.116902621989    92.65853554     5.78793264
 Q    206 161 123     1.651862784998   101.55615135    25.45713296
 Q    120 119  52     4.477534504323   148.03429748    76.63689172
 Q    209 120 119     2.928160981196    89.02771100   161.85295935
 Q    210 209 120     1.550612127859    24.40999852   272.89984535
 Q     94  92  37     7.504378246165    99.68988116   169.20059005
 Q    212  94  92     2.856988441227    89.54382692   142.45945963
 Q    212  94  92     1.531960778479   106.65714765   125.28393553
 Q    127 126 125     3.825190343288    97.30266297   141.02066604
 Q    215 127 126     2.951665113445   143.44019538   355.10472422
 Q    215 127 126     1.613476459027   161.58551819   318.80534505
 Q    204 203  42     4.669574075078   116.66330537   272.53457205
 Q    218 204 203     2.906310326902    85.89870026   266.97163124
 Q    218 204 203     1.559453484556   107.95462556   278.89468771
 Q    186 185 121     6.234750382645    97.12739562   101.92522504
 Q    221 186 185     3.081934184548    86.35477758   225.69606166
 Q    222 221 186     1.609154787730    19.56065377    84.00683623
 Q     88  86  22     4.740200123762   177.75985394   190.42390577
 Q    224  88  86     2.697613014167    81.73248350   264.18425816
 Q    224  88  86     1.500994610566    60.07646111   281.03004799
 Q    213 212  94     3.741896339341   100.37056088   131.69734726
 Q    227 213 212     2.738799324705    93.56604692   164.12832023
 Q    227 213 212     1.534406420413   101.60746268   190.81201619
 Q    104  99  98     4.046441584306    48.57134127    47.67057702
 Q    230 104  99     2.667862323080   169.06330829   164.06076719
 Q    230 104  99     1.521552282878   143.45368169   119.73829039
 Q     42  41  17     7.819653861410   170.70442707   320.96972952
 Q    233  42  41     2.856988441227   100.14002148   131.26967258
 Q    233  42  41     1.575288218729    94.29941123   105.58362564
 Q    209 120 119     4.524148025717   145.61619934   357.33612103
 Q    236 209 120     2.989651859525   116.91655250   159.58780518
 Q    237 236 209     1.626262782032    23.23107905   109.64897147
 Q     85  83  76     6.814395410926   134.92011565    90.99676359
 Q    239  85  83     2.686736032899    84.17646884    82.53625424
 Q    240 239  85     1.513905356333    27.86927092   241.39615916
 Q    113  85  83     6.842504971795   105.89818262    98.21331439
 Q    242 113  85     2.815945582633    71.92561564   338.08345231
 Q    242 113  85     1.500518708648    68.71064420   308.93092427
 Q    232 230 104     6.856998286081   115.72861299    35.06218865
 Q    245 232 230     2.896278881430    12.55601832   258.47250561
 Q    245 232 230     1.581171246053    35.09276033   285.93655662
 Q     39  38  21     5.098689829431   113.65876717   156.69887540
 Q    248  39  38     2.982775719905    76.16609427   301.34243648
 Q    248  39  38     1.609931326572    99.91769729   301.04085749
 Q    236 209 120     4.730358593218   128.69285733    61.01736787
 Q    251 236 209     2.904835479091    99.65284956    24.66369695
 Q    251 236 209     1.603931147533   100.23730917    50.96437348
 Q    164 162 161     6.585499009729    82.93011989   205.13318771
 Q    254 164 162     2.911773032625    45.73975098   170.87028383
 Q    255 254 164     1.582187241675    24.50273993    72.34335800
 Q    244 242 113     4.160917766574    96.41356355   253.84448282
 Q    257 244 242     3.150916458299   126.44536529    26.98333059
 Q    257 244 242     1.647099867972   147.85154582    22.92733049
 Q    135 134 101     3.931084593400   165.59441627   327.29959924
 Q    260 135 136     2.822026177593    82.68940375   204.35268131
 Q    260 135 136     1.535453360210    69.35656706   180.55175052
 Q     88  86  22     4.904267127036   100.11325902   152.19187377
 Q    263  88  86     2.970779308200   118.33158163    50.06070477
 Q    264 263  88     1.627031155702    24.23959702    98.25413119
 Q    225 224  88     4.274625677403   158.00193825    95.99599259
 Q    266 225 224     2.874682799086    95.91818448   117.99652369
 Q    267 266 225     1.554866846727    25.78847617   302.60684936
 Q    262 260 135     7.250591303338   114.84536871   285.64121754
 Q    269 262 260     2.973842989941    79.03485971    38.19916006
 Q    269 262 260     1.622745583469   103.24527738    38.26940829
 Q     42  41  17     5.239859939495   118.06009884   265.05625967
 Q    272  42  41     2.876173108668    75.33535297   329.89716310
 Q    273 272  42     1.600253296195    26.79199962   243.39969882
 Q    159 158  75     7.147787620170   135.44496498   218.93693154
 Q    275 159 158     3.037231428376    96.03167893    70.08073250
 Q    276 275 159     1.626262782032    22.24628355    99.97489688
 Q    251 236 209     4.094387241644    73.83880521   266.67143376
 Q    278 251 236     2.977982954344    76.50472835   163.95769601
 Q    279 278 251     1.571997736629    22.65172420    31.91148428
 Q    175 174 173     3.633290294761    97.09450504   219.80714348
 Q    281 175 174     2.881445089247   124.32452798    81.10361277
 Q    281 175 174     1.600922624895   150.22602554    75.76147351
 Q     57  56  32     4.302188881922    95.35434260   181.16899180
 Q    284  57  56     3.080079692204   104.23412551     8.18715908
 Q    285 284  57     1.646232402543    22.17182952   181.86175362
 Q    115 113  85     5.733723067861   106.40751928   144.62850470
 Q    287 115 113     3.067299705504    50.69430864    85.16185895
 Q    288 287 115     1.639385072080    23.90789667   197.02002371
 Q    170  80  29     6.642756962603    71.82987294   184.25810609
 Q    290 170  80     2.997763286731   103.03796682   350.76571024
 Q    290 170  80     1.633165130919   111.77974604    14.29808776
 Q     78  77  33     4.409626432687   131.10188635     6.06639534
 Q    293  78  77     2.940877757983   100.46019695   195.63321573
 Q    294 293  78     1.584442677234    25.01896354   305.98669341
 Q    129 128  50     7.966624589662   133.48049293   182.49890303
 Q    296 129 128     2.716871559009    66.84514094   115.90121512
 Q    296 129 128     1.508706977032    91.36368681   128.87277921
 Q    231 230 232     5.086593775704   139.81434587    18.16434527
 Q    299 231 230     2.834967120916    96.89964448   104.23522455
 Q    299 231 230     1.557964308376    73.87589483   114.74850468
 Q     39  38  21     5.074363327735   144.83917705   245.34614768
 Q    302  39  38     3.020607674033    73.28472047   320.79702178
 Q    303 302  39     1.607489512744    24.93124605   317.76309865
 Q    186 185 121     4.666093157279   106.38893197   296.24551728
 Q    305 186 185     2.957164796248    72.75653689   124.31454123
 Q    305 186 185     1.592535796911    51.31229266   139.08126802
 Q    117 116  44     6.961659770781   118.71025434    41.15247874
 Q    308 117 116     2.957044034031    63.29739875   235.52368496
 Q    309 308 117     1.598243628248    24.45567218   155.41359562
 Q    309 308 117     4.302852876814   169.81864804     4.10500241
 Q    311 309 310     3.003238005886    70.22657674   274.49524980
 Q    312 311 309     1.602371877942    23.92439116   289.50819824
 Q    310 309 308     3.981361915979    96.31511824   186.62329015
 Q    314 310 309     2.868278094483   135.56515469    81.58478373
 Q    315 314 310     1.547038354403    26.53389135   240.00730641
 Q    272  42  41     4.892493296705    63.40067255   105.86089884
 Q    317 272  42     2.878593216136    63.44976978    78.90512112
 Q    318 317 272     1.543803319203    24.61009176     2.87779270
 Q    242 113  85     4.476896417567   104.00243617    84.71645506
 Q    320 242 113     2.998477947410    65.72191288   140.83758897
 Q    321 320 242     1.575968150370    24.08216843   321.32683348
 Q    240 239  85     7.999614954461    87.60317583   146.38780786
 Q    323 240 239     2.941545539125   100.41665805   247.71654024
 Q    323 240 239     1.580154597173   100.61417395   272.55488162
 Q    124 123 122     3.617283339471   113.43114539   210.92581649
 Q    326 124 123     2.940817043088   148.30135585   285.19157893
 Q    326 124 123     1.590404112547   169.59571707   249.53527283
 Q    328 326 327     6.217687188549    99.07159713   193.02397916
 Q    329 328 326     2.925964951653   107.66232398   127.86798780
 Q    329 328 326     1.571656948736    98.86485140   151.17019821
 Q    323 240 239     4.309280030917    81.90697036    43.42519191
 Q    332 323 240     2.961810397645    93.81015069   195.31485297
 Q    332 323 240     1.601034152474   110.12996485   176.49885231
 Q     60  59   8     3.781813687797   142.59405096    77.22099902
 Q    335  60  59     2.849980180081    78.19039244   128.03658981
 Q    336 335  60     1.565852206856    26.42503509    79.73521912
 Q    234 233  42     4.491072415658    81.70122656    26.71356466
 Q    338 234 233     2.842703409515   157.34434955   253.64976172
 Q    338 234 233     1.556932505859   151.41663470   311.93970873
 Q    308 117 116     4.164392186810   105.65804400    80.29269101
 Q    341 308 117     2.928160981196    92.75958347   307.78726886
 Q    341 308 117     1.594664631726    69.94510645   297.10103876
 Q     64  62   3     4.205394347589   160.60390526   352.22565785
 Q    344  64  62     3.087722294265    70.89380082   163.62703334
 Q    345 344  64     1.645906985138    20.60436128    42.28162297
 Q    156 155 147     4.160574456527   161.39153127   340.38607169
 Q    347 156 155     2.702638723017    74.77507861    51.10661741
 Q    348 347 156     1.489650866735    27.62175232   300.01856291
 Q    126 125  64     7.068434655099   134.11784586   114.59505469
 Q    350 126 125     2.861047863091    89.73390954   203.17134480
 Q    351 350 126     1.560369194256    24.37467570     7.13353044
 Q    182 153 152     4.991095496876    95.90893220   222.37716177
 Q    353 182 153     2.887882420893    61.70865294    71.24383798
 Q    353 182 153     1.593432495066    48.58219155    98.63877860
 Q    328 326 327     4.831420347256    81.72188462   257.24328628
 Q    356 328 326     2.931330119430    92.77203596   114.74318285
 Q    356 328 326     1.613476459027   117.96066838   117.73597371
 Q    265 264 263     6.530528249052   104.96826246   120.04318504
 Q    359 265 264     2.719302117849    17.94363446   216.88558555
 Q    359 265 264     1.525653983230    45.47257581   225.10497658
 Q    262 260 135     3.878406813171   117.01252556   257.34938627
 Q    362 262 260     2.799984963591   136.19055250   311.36604484
 Q    363 362 262     1.543224920726    25.62430977   200.08740129
 Q    269 262 260     4.499731176044   134.63910755   199.10990257
 Q    365 269 262     3.025746021186   145.74048198     8.44043444
 Q    365 269 262     1.634585797433   127.48441573   346.53567142
 Q    219 218 204     5.238360382805   168.05984759   304.64179724
 Q    368 219 220     2.804126908314    54.32756311   186.15978947
 Q    368 219 220     1.507641464066    36.85416471   217.03178693
 Q     85  83  76     3.951335556462    82.58286659   176.83627159
 Q    371  85  83     3.043221912891   138.98906184   303.83717151
 Q    372 371  85     1.628676450041    22.42321956   158.06638771
 Q     82  80  29     5.810807997374   136.22508086    68.01307412
 Q    374  82  80     3.031582511964    52.66378869   128.36675809
 Q    374  82  80     1.640582697064    35.99655364   106.07845122
 Q    128  50  48     5.411385124765   114.71033606   240.10653890
 Q    377 128  50     2.885470104497    47.79259055   155.17214022
 Q    377 128  50     1.578911137342    69.77594177   167.34071942
 Q    132 131  56     5.119344480502   112.40521042    12.36304682
 Q    380 132 131     3.029107798417    68.41489479   169.33762200
 Q    381 380 132     1.634476559233    22.23803978    13.71210592
 Q    224  88  86     4.500326349716   177.24714808   151.15086246
 Q    383 224 226     3.000382877011    85.75934019   203.97912960
 Q    384 383 224     1.625384195916    24.41649206    74.31933614
 Q    254 164 162     3.945501988727   130.17777736   136.32402907
 Q    386 254 164     2.939055765517    72.21596198   205.21814391
 Q    387 386 254     1.579928586360    25.54524329    84.74589118
 Q    160 158  75     4.023208743029   110.14251345   108.14688895
 Q    389 160 158     2.977922995962   175.47286144   297.12829518
 Q    390 389 160     1.595783930405    24.54278121    80.72243761
 Q    377 128  50     5.818484871843   112.28761636     6.19249034
 Q    392 377 128     2.992278550962    62.93278414   170.56546811
 Q    393 392 377     1.599360422199    22.34635804   313.88817885
 Q    297 296 129     6.806923641992   176.77178561   157.31113450
 Q    395 297 298     2.773845047943   157.90142730    83.00330833
 Q    396 395 297     1.551533055707    27.11573337   128.57370844
 Q    379 377 128     3.873708113277    89.47812512   188.68459132
 Q    398 379 377     2.729787729095   137.25492576   326.59320277
 Q    399 398 379     1.517204142344    26.55816571   204.98627967
 Q    144 143  80     6.039500865595   116.58829681   245.77322720
 Q    401 144 143     2.908214231676    55.16928764    21.71994333
 Q    401 144 143     1.588831567662    70.98035285    41.98628194
 Q    218 204 203     4.415372509414    59.52907439   133.04692716
 Q    404 218 204     2.753947630633    68.88037923   283.44904051
 Q    404 218 204     1.539054034935    49.52993082   307.13385249
 Q    110  90  89     4.818208749768   129.78588934    93.37984984
 Q    407 110  90     2.961207484581    69.05086007    33.98125567
 Q    407 110  90     1.592423674138    46.00785112    42.85313404
 Q    152 108 107     3.693484110750   131.12047120   108.03971744
 Q    410 152 108     3.127710837152    85.72222025   348.40039206
 Q    410 152 108     1.675474287302    71.02729564   332.45275244
 Q     72  71  54     4.317352215149   140.56631403   336.36571293
 Q    413  72  71     2.796539298147    82.41973297   175.11677608
 Q    413  72  71     1.545883761844    65.52152493   154.50265329
 Q    277 276 275     3.427600660366    88.48752890   258.75306584
 Q    416 277 276     3.052595067951   159.15589353   242.71333520
 Q    416 277 276     1.626592129479   166.53022043   153.31562691
 Q    295 294 293     3.630488024535   120.86616342   214.05228405
 Q    419 295 294     2.851483400359   135.46997745   342.97733215
 Q    420 419 295     1.606156049626    27.51939152   188.88639977
 Q    379 377 128     4.225725113169    96.66346578   111.63178077
 Q    422 379 377     2.748041277352   152.56871541   297.21248204
 Q    422 379 377     1.518145336071   139.84316592   338.31996072
 Q    221 186 185     3.928494751270    54.57814721    22.11526197
 Q    425 221 186     2.997108031407    67.44811032   159.88017406
 Q    425 221 186     1.574381186427    84.42691929   177.08504843
 Q    293  78  77     4.585147004296   113.08956400   341.91703944
 Q    428 293  78     2.646021497819    71.16206856    85.85406411
 Q    428 293  78     1.489890572404    42.16175749    95.21284478
 Q     80  29  15     3.787286511686   141.50446304   305.41942144
 Q    431  80  29     2.830617994207   170.18864656    23.73136287
 Q    432 431  80     1.576647788791    26.64670949   130.59597339
 Q    138 137  69     4.796853064960   170.14090193   306.79063298
 Q    434 138 139     3.036878678940    65.93852653   100.73120188
 Q    434 138 139     1.639820673276    65.75541342   126.44977007
 Q     57  56  32     4.966601506957   158.73111772   201.44506842
 Q    437  57  56     2.732533534714    57.27525066   230.72433706
 Q    437  57  56     1.527408482967    31.57051311   243.67547259
 Q    166 164 162     3.425255683167   115.28093602   334.03115274
 Q    440 166 164     2.925903927304   137.34241615    52.33559638
 Q    440 166 164     1.601368688605   155.95502073    20.48772857
 Q    210 209 120     5.248678192215    90.24229707    93.26425734
 Q    443 210 209     2.823923678431    76.78554605   329.08589032
 Q    444 443 210     1.554177683578    24.87422910   286.40254725
 Q    277 276 275     3.608139972074   106.04670432   126.63999319
 Q    446 277 276     2.905204261236   134.73512917   214.27157801
 Q    447 446 277     1.604042465932    28.23337383   194.70945895
 Q    266 225 224     4.460914585506   125.52066321   274.50035579
 Q    449 266 225     2.740949881892    78.81959088   348.63901839
 Q    450 449 266     1.536499586644    27.59240354   323.30836384
 Q    437  57  56     5.679593823323    95.75803534   109.92569849
 Q    452 437  57     3.085350482614    99.10004838   305.81325051
 Q    452 437  57     1.625274339257   114.21662101   323.32810601
 Q    138 137  69     3.751760820869   124.43939491   125.83961529
 Q    455 138 137     2.913244368258    97.13581751    21.42984785
 Q    456 455 138     1.592199404906    24.40955567    73.29374278
 Q    287 115 113     5.047550123813    79.23244866   200.00443209
 Q    458 287 115     2.862732392318   116.40078377   341.25271602
 Q    458 287 115     1.550496973417   117.63711449   312.78442139
 Q    351 350 126     4.945345053897   141.28073779   229.33433376
 Q    461 351 350     2.897326728086    70.35514705   185.87396822
 Q    462 461 351     1.589393369443    24.33032255    43.29027622
 Q    163 161 123     4.606631408940   141.94028580     6.79877711
 Q    464 163 161     2.674680212005   159.35324682   137.57039534
 Q    465 464 163     1.511426541955    28.73825251   147.36572624
 Q    397 396 395     4.447606051100   126.98041915   180.83525918
 Q    467 397 396     3.021848764687   152.47240506   124.09687162
 Q    468 467 397     1.639058295211    24.39976633   169.71288279
 Q    129 128  50     7.381019666000   145.95899220   343.74886893
 Q    470 129 128     2.728871846590    81.82636701   172.67436143
 Q    470 129 128     1.521200193950    89.54077785   200.12227667
 Q    465 464 163     3.894532550266   128.10337517   168.45590299
 Q    473 465 464     2.828661861740    96.10911199   216.48664682
 Q    473 465 464     1.532659931529   109.70543013   194.68182830
 Q     94  92  37     4.776000083865   149.77929541   144.31610610
 Q    476  94  92     2.970719204426    70.81704310   196.35098748
 Q    477 476  94     1.615246107443    23.36643652   324.47889022
 Q    217 215 127     4.151380375281   109.50930259   317.22037053
 Q    479 217 215     2.850543980582   142.16071996    10.94251176
 Q    479 217 215     1.551993314707   151.44934835    55.74698166
 Q    243 242 113     3.813783840200   167.00317676    60.22354180
 Q    482 243 244     2.936138225882    88.86888527   189.57417707
 Q    482 243 244     1.553947894609    69.17871831   204.41927828
 Q    241 240 239     4.105753484735   132.15633242   128.35549812
 Q    485 241 240     3.006090423013   135.71976206    83.23915831
 Q    485 241 240     1.639167228072   158.47829769   100.21944415
 Q    350 126 125     4.522095291048   115.71686711   352.81898781
 Q    488 350 126     3.164261629180    70.89919902    72.38902817
 Q    489 488 350     1.686521023280    20.65940625    11.57854447
 Q    411 410 152     4.185818036551   137.04020846    86.51844591
 Q    491 411 410     3.104964380770    82.25932839   118.85587990
 Q    491 411 410     1.645906985138    62.98866453   126.59169214
 Q    342 341 308     3.619207912095    97.91002890   141.71725629
 Q    494 342 341     2.951060127661    85.44348201   131.04490482
 Q    494 342 341     1.622305397489    72.31038751   152.61653126
 Q    320 242 113     6.901951458050   161.65186172    52.15331424
 Q    497 320 242     2.936867882510    81.50813914   176.49373338
 Q    497 320 242     1.558766349257    58.32426938   175.34074423
 Q     66  65  36     4.079051667717   156.20133749   304.61009934
 Q    500  66  65     2.919611587822    60.23311160   273.91792478
 Q    501 500  66     1.591302011906    23.64343557   299.87269346
 Q    100  99  98     3.768997069708   108.51438143   256.84673638
 Q    503 100  99     2.930660010600   161.56099847   198.07940515
 Q    504 503 100     1.588943943909    24.43485242   205.99303704
 Q    331 329 328     3.891230154858    86.39774779    82.24857473
 Q    506 331 329     2.695229144378   132.88696774   296.66585821
 Q    507 506 331     1.495751361543    25.73862682   166.07388669
 Q    466 465 464     4.156581396423   108.99472360   210.64580148
 Q    509 466 465     2.913183077443   144.92326289   315.00970012
 Q    509 466 465     1.565852206856   168.72250592   340.39386875
 Q    241 240 239     4.190805900300    95.87649655   236.26266634
 Q    512 241 240     2.772492942063   166.89435243   341.15891474
 Q    513 512 241     1.522842579152    25.68249917    87.36422878
 Q    331 329 328     4.700862311081   119.45321985     6.43353983
 Q    515 331 329     2.706533825732   160.53582252   192.24210320
 Q    515 331 329     1.520848023510   140.79346376   148.66232744
 Q    484 482 243     4.167863710697   123.40088910    74.35242018
 Q    518 484 482     2.934982565237   134.08056398     8.45831488
 Q    518 484 482     1.600811089546   158.04142279    15.79329477
 Q    107  69  68     3.875966042768    69.97497827    28.78451170
 Q    521 107  69     2.648988949072   105.17446846   242.64223876
 Q    522 521 107     1.512961524972    29.53141767   134.47516739
 Q    103 102 101     3.988933905464   116.26852308   127.78049241
 Q    524 103 102     2.863480753883   150.45355535   275.26951821
 Q    524 103 102     1.575061509622   155.18335954   335.84260061
 Q     92  37  35     3.743804545355   110.46802924   306.62375038
 Q    527  92  37     2.930599084018   150.75686287    62.42135946
 Q    528 527  92     1.601034152474    23.82776499   214.05965667
 Q    490 489 488     4.438966286340    87.52035430   273.59069232
 Q    530 490 489     2.750833771956   113.65031477   346.87328682
 Q    531 530 490     1.529744685744    26.63841036   118.43277283
 Q    169 167  56     3.667042656069   138.49625718   264.71074487
 Q    533 169 167     2.722779949225   167.99404925   200.61256440
 Q    534 533 169     1.502540250797    28.09819021   232.55564626
 Q    347 156 155     4.455988649153   150.65001335   330.54100167
 Q    536 347 156     3.052419586070   143.16880909   228.98899290
 Q    537 536 347     1.590179558488    21.92733607   309.79612488
 Q    265 264 263     3.740034901096   101.80464969   192.77868984
 Q    539 265 264     2.695692839718   152.36198426   182.38112474
 Q    539 265 264     1.485810316699   178.26480736    71.32298498
 Q    374  82  80     4.015345656596   156.16944655   221.75308376
 Q    542 374  82     2.869025009498    69.62805978   108.29265079
 Q    542 374  82     1.571429715748    63.91600149    82.01727771
 Q    329 328 326     4.555259223043    87.65732291   347.13479340
 Q    545 329 328     2.878965359796    61.52707288   235.50904362
 Q    545 329 328     1.578458727264    53.99990525   264.22163379
 Q     49  47  34     3.745521099570   130.20826264   295.11850893
 Q    548  49  47     3.010601223057    77.78506489   150.51876593
 Q    549 548  49     1.613476459027    22.82852707    75.07171585
 Q    302  39  38     4.887710067979   144.78292187   246.98666709
 Q    551 302  39     2.896956943133    81.50545192   241.08861834
 Q    551 302  39     1.588494391221    77.70712463   215.68537575
 Q    493 491 411     3.693967506791    86.59906414    84.13549261
 Q    554 493 491     2.879213428846   124.38964557   323.13959476
 Q    555 554 493     1.600030124408    26.24042368   152.40656010
 Q    535 534 533     3.876933324278   103.77091234   221.55286171
 Q    557 535 534     2.818734150242   152.35847038   202.67456959
 Q    557 535 534     1.528109718821   176.02285016   272.22492791
 Q    112 111 110     4.159329720064   125.79719696   231.01208431
 Q    560 112 111     2.890107387348   145.89652047   327.61814889
 Q    561 560 112     1.559911406599    25.60248785   196.53244404
 Q    478 477 476     3.862075052658   124.81738070   246.57094733
 Q    563 478 477     2.901945064218   153.03380852   228.32002177
 Q    564 563 478     1.611261665314    25.81378973   197.40912184
 Q    288 287 115     3.685402025992    74.44824739   293.36365331
 Q    566 288 287     2.922973260309   111.96470224   229.87647524
 Q    566 288 287     1.555096499907   135.44469048   217.04693917
 Q    526 524 103     4.583939653828    81.96223711   343.98276412
 Q    569 526 524     2.772364135682   128.22806922   297.48092999
 Q    569 526 524     1.531727656545   155.49681581   286.89781937
 Q    352 351 350     4.620254800435   101.56702462   128.96565464
 Q    572 352 351     2.883984599175   134.11357648    17.81045500
 Q    573 572 352     1.582977009663    24.69409979   179.21777208
 Q    442 440 166     4.094997725926    91.32618186   191.49349635
 Q    575 442 440     2.980799637885   115.47319782    22.05812291
 Q    575 442 440     1.612037189246   136.22198312     9.75212940
 Q    165 164 166     4.481241584719   146.84616941   189.34309508
 Q    578 165 164     2.857613343013    74.95552924   220.76072830
 Q    579 578 165     1.551072660131    25.62610740    59.58821717
 Q    181 180 179     3.888751517882    89.94775985   258.96896728
 Q    581 181 180     2.691118640745   168.97112827   211.78083354
 Q    581 181 180     1.527408482967   160.70901551    68.18823283
 Q    115 113  85     3.676282371335    87.45249901   255.90994081
 Q    584 115 113     2.993710320358   149.83612984    86.58835786
 Q    585 584 115     1.635786936161    23.88293926   130.85302853
 Q    205 204 203     3.796656859967    78.78690938   153.94188193
 Q    587 205 204     2.969997864260   152.74296488    33.87209586
 Q    588 587 205     1.621424667024    24.38650862   214.50891373
 Q    480 479 217     3.532625548234    94.86810986    81.75377560
 Q    590 480 479     2.759129585786   143.77009392   287.70627238
 Q    591 590 480     1.549229709639    27.36933084   257.12943357
 Q    499 497 320     3.431245217260   112.13781185    36.33296511
 Q    593 499 497     2.798390275530   141.34638554   149.34191921
 Q    594 593 499     1.533009388481    26.59542857   172.52815688
 Q    139 137  69     3.846927331183    94.68383304   316.79264351
 Q    596 139 137     2.971200000578   173.79964382    47.77404595
 Q    596 139 137     1.593768626805   157.54398787   146.53187077
 Q    552 551 302     3.710413622899   121.29213633   147.59803338
 Q    599 552 551     2.853611606903    97.69874732   239.33468354
 Q    600 599 552     1.546576620814    25.82833448   328.26075766
 Q    247 245 232     3.690582404878   121.06060963   219.55380496
 Q    602 247 245     3.037819253079   164.97080480     0.95073177
 Q    603 602 247     1.575288218729    21.38482936    96.29254942
 Q    450 449 266     4.248564986857    87.09088008   230.88036561
 Q    605 450 449     2.974863516044   124.23807632   145.92302630
 Q    605 450 449     1.596007695944   130.24363435   175.73804206
 Q    472 470 129     3.522857038288   104.10061266    43.91727766
 Q    608 472 470     2.975103588958   159.08714380   307.38919327
 Q    609 608 472     1.600141714192    24.19449794   220.56435892
 Q    470 129 128     4.180098128749    99.27023719    20.41203433
 Q    611 470 129     2.655182903122    94.35111706    17.73370314
 Q    612 611 470     1.515791255982    29.96317465    46.07470941

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final027.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    613
Number of basis functions                   ...   2612
Number of shells                            ...   1044
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2321
   # of shells in Aux-J                     ...    815
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1044
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 846
Organizing shell pair data                  ... done (  2.4 sec)
Shell pair information
Total number of shell pairs                 ...    545490
Shell pairs after pre-screening             ...    228293
Total number of primitive shell pairs       ...    767232
Primitive shell pairs kept                  ...    271569
          la=0 lb=0:  60354 shell pairs
          la=1 lb=0:  65447 shell pairs
          la=1 lb=1:  17742 shell pairs
          la=2 lb=0:  34191 shell pairs
          la=2 lb=1:  19282 shell pairs
          la=2 lb=2:   5135 shell pairs
          la=3 lb=0:  13400 shell pairs
          la=3 lb=1:   7817 shell pairs
          la=3 lb=2:   4071 shell pairs
          la=3 lb=3:    854 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4718.486349673702 Eh

SHARK setup successfully completed in   7.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 317.4 MB


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

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


General Settings:
 Integral files         IntName         .... final027.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  320
 Basis Dimension        Dim             .... 2414
 Nuclear Repulsion      ENuc            ....   4718.4863496737 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.018e-06
Time for diagonalization                   ...    0.948 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.107 sec
Total time needed                          ...    2.093 sec

Time for model grid setup =    1.853 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    319.961475352
     EX              =   -277.124384435
     EC              =    -10.923648482
     EX+EC           =   -288.048032917
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.6 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   412970
Total number of batches                      ...     6623
Average number of points per batch           ...       62
Average number of grid points per atom       ...      674
Time for grid setup =    6.360 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                  ...    52482
Total number of batches                      ...     1045
Average number of points per batch           ...       50
Average number of grid points per atom       ...       86
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                  ...   114536
Total number of batches                      ...     1962
Average number of points per batch           ...       58
Average number of grid points per atom       ...      187
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                  ...   244765
Total number of batches                      ...     3992
Average number of points per batch           ...       61
Average number of grid points per atom       ...      399
UseSFitting                                  ... on

Time for X-Grid setup             =   11.586 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.202 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2537.1366400234   0.000000000000 0.96919190  0.00102566  0.4020160 0.7000
  1  -2538.5683389520  -1.431698928566 0.72823348  0.00075239  0.1535947 0.7000
                               ***Turning on DIIS***
  2  -2539.0235658395  -0.455226887536 0.42206145  0.00063523  0.0378096 0.0000
  3  -2539.8473223893  -0.823756549774 0.65792629  0.00064701  0.0923969 0.0000
  4  -2540.0014332241  -0.154110834805 0.16194433  0.00016375  0.0184069 0.0000
  5  -2540.0065196263  -0.005086402148 0.04428445  0.00004555  0.0052825 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  -2540.00684783  -0.0003282069  0.000173  0.000173  0.006881  0.000012
               *** Restarting incremental Fock matrix formation ***
  7  -2540.00687551  -0.0000276752  0.000089  0.000222  0.012214  0.000036
  8  -2540.00687662  -0.0000011165  0.000099  0.000069  0.005570  0.000007
  9  -2540.00688345  -0.0000068236  0.000013  0.000036  0.003523  0.000007
 10  -2540.00688349  -0.0000000461  0.000015  0.000011  0.000412  0.000001
 11  -2540.00688367  -0.0000001720  0.000003  0.000008  0.003139  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -56.317988344 Eh
New exchange energy                            =    -56.318210419 Eh
Exchange energy change after final integration =     -0.000222076 Eh
Total energy after final integration           =  -2540.007105708 Eh
Final COS-X integration done in                =    75.631 sec

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

Total Energy       :        -2540.00710571 Eh          -69117.10719 eV

Components:
Nuclear Repulsion  :         4718.48634967 Eh          128396.54113 eV
Electronic Energy  :        -7258.49345538 Eh         -197513.64832 eV
One Electron Energy:       -13009.67832292 Eh         -354011.34476 eV
Two Electron Energy:         5751.18486754 Eh          156497.69643 eV
Max COSX asymmetry :            0.00001243 Eh               0.00034 eV

Virial components:
Potential Energy   :        -4899.05544455 Eh         -133310.07600 eV
Kinetic Energy     :         2359.04833884 Eh           64192.96881 eV
Virial Ratio       :            2.07670838


DFT components:
N(Alpha)           :      160.000023152455 electrons
N(Beta)            :      160.000023152455 electrons
N(Total)           :      320.000046304911 electrons
E(X)               :     -224.324112942198 Eh       
E(C)               :      -12.961190150088 Eh       
E(XC)              :     -237.285303092286 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    3.4460e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.6613e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0195e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0015e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.7982e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final027.orca.gbw) ****
             **** DENSITY final027.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final027.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final027.orca.gbw) ****
             **** DENSITY final027.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.171411      -521.6806 
   1   2.0000     -19.167849      -521.5837 
   2   2.0000     -19.165826      -521.5286 
   3   2.0000     -19.165067      -521.5080 
   4   2.0000     -19.164102      -521.4817 
   5   2.0000     -19.156302      -521.2695 
   6   2.0000     -19.154415      -521.2181 
   7   2.0000     -19.153433      -521.1914 
   8   2.0000     -19.151824      -521.1476 
   9   2.0000     -19.151164      -521.1297 
  10   2.0000     -19.150138      -521.1017 
  11   2.0000     -19.149619      -521.0876 
  12   2.0000     -19.147852      -521.0395 
  13   2.0000     -19.147435      -521.0282 
  14   2.0000     -19.147218      -521.0223 
  15   2.0000     -19.146960      -521.0153 
  16   2.0000     -19.145666      -520.9801 
  17   2.0000     -19.141141      -520.8569 
  18   2.0000     -19.138321      -520.7802 
  19   2.0000     -19.137275      -520.7517 
  20   2.0000     -19.135412      -520.7010 
  21   2.0000     -19.135031      -520.6907 
  22   2.0000     -19.132152      -520.6123 
  23   2.0000     -19.130974      -520.5803 
  24   2.0000     -19.128490      -520.5127 
  25   2.0000     -19.112942      -520.0896 
  26   2.0000     -19.112524      -520.0782 
  27   2.0000     -19.108410      -519.9663 
  28   2.0000     -19.106754      -519.9212 
  29   2.0000     -10.234866      -278.5049 
  30   2.0000     -10.233451      -278.4664 
  31   2.0000     -10.181685      -277.0577 
  32   2.0000     -10.178047      -276.9587 
  33   2.0000      -1.064642       -28.9704 
  34   2.0000      -1.053424       -28.6651 
  35   2.0000      -1.048198       -28.5229 
  36   2.0000      -1.047371       -28.5004 
  37   2.0000      -1.044920       -28.4337 
  38   2.0000      -1.040943       -28.3255 
  39   2.0000      -1.040203       -28.3054 
  40   2.0000      -1.038309       -28.2538 
  41   2.0000      -1.037568       -28.2337 
  42   2.0000      -1.036363       -28.2009 
  43   2.0000      -1.035476       -28.1767 
  44   2.0000      -1.032943       -28.1078 
  45   2.0000      -1.031703       -28.0741 
  46   2.0000      -1.031309       -28.0633 
  47   2.0000      -1.028319       -27.9820 
  48   2.0000      -1.026921       -27.9439 
  49   2.0000      -1.022983       -27.8368 
  50   2.0000      -1.021173       -27.7875 
  51   2.0000      -1.018090       -27.7036 
  52   2.0000      -1.016098       -27.6494 
  53   2.0000      -1.015148       -27.6236 
  54   2.0000      -1.006947       -27.4004 
  55   2.0000      -1.003854       -27.3163 
  56   2.0000      -1.001173       -27.2433 
  57   2.0000      -1.000859       -27.2347 
  58   2.0000      -1.000736       -27.2314 
  59   2.0000      -0.992527       -27.0080 
  60   2.0000      -0.983033       -26.7497 
  61   2.0000      -0.977380       -26.5959 
  62   2.0000      -0.794294       -21.6138 
  63   2.0000      -0.718063       -19.5395 
  64   2.0000      -0.647034       -17.6067 
  65   2.0000      -0.596624       -16.2350 
  66   2.0000      -0.585506       -15.9324 
  67   2.0000      -0.582853       -15.8602 
  68   2.0000      -0.578445       -15.7403 
  69   2.0000      -0.571838       -15.5605 
  70   2.0000      -0.571657       -15.5556 
  71   2.0000      -0.570251       -15.5173 
  72   2.0000      -0.561563       -15.2809 
  73   2.0000      -0.560249       -15.2452 
  74   2.0000      -0.559289       -15.2190 
  75   2.0000      -0.557752       -15.1772 
  76   2.0000      -0.557321       -15.1655 
  77   2.0000      -0.552715       -15.0401 
  78   2.0000      -0.552205       -15.0263 
  79   2.0000      -0.551742       -15.0137 
  80   2.0000      -0.550220       -14.9722 
  81   2.0000      -0.545004       -14.8303 
  82   2.0000      -0.543903       -14.8004 
  83   2.0000      -0.543586       -14.7917 
  84   2.0000      -0.534254       -14.5378 
  85   2.0000      -0.532066       -14.4782 
  86   2.0000      -0.523646       -14.2491 
  87   2.0000      -0.522892       -14.2286 
  88   2.0000      -0.521041       -14.1782 
  89   2.0000      -0.517734       -14.0883 
  90   2.0000      -0.514424       -13.9982 
  91   2.0000      -0.513223       -13.9655 
  92   2.0000      -0.506074       -13.7710 
  93   2.0000      -0.504718       -13.7341 
  94   2.0000      -0.503229       -13.6936 
  95   2.0000      -0.469646       -12.7797 
  96   2.0000      -0.463910       -12.6236 
  97   2.0000      -0.462595       -12.5878 
  98   2.0000      -0.458859       -12.4862 
  99   2.0000      -0.438637       -11.9359 
 100   2.0000      -0.438058       -11.9202 
 101   2.0000      -0.437144       -11.8953 
 102   2.0000      -0.434575       -11.8254 
 103   2.0000      -0.432077       -11.7574 
 104   2.0000      -0.431588       -11.7441 
 105   2.0000      -0.429280       -11.6813 
 106   2.0000      -0.425871       -11.5885 
 107   2.0000      -0.424704       -11.5568 
 108   2.0000      -0.422006       -11.4834 
 109   2.0000      -0.420627       -11.4458 
 110   2.0000      -0.419765       -11.4224 
 111   2.0000      -0.416491       -11.3333 
 112   2.0000      -0.412113       -11.2142 
 113   2.0000      -0.410369       -11.1667 
 114   2.0000      -0.409226       -11.1356 
 115   2.0000      -0.407699       -11.0941 
 116   2.0000      -0.406833       -11.0705 
 117   2.0000      -0.401890       -10.9360 
 118   2.0000      -0.400939       -10.9101 
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 1016   0.0000       2.001593        54.4661 
 1017   0.0000       2.003874        54.5282 
 1018   0.0000       2.005300        54.5670 
 1019   0.0000       2.007615        54.6300 
 1020   0.0000       2.012011        54.7496 
 1021   0.0000       2.015277        54.8385 
 1022   0.0000       2.017130        54.8889 
 1023   0.0000       2.019409        54.9509 
 1024   0.0000       2.022272        55.0288 
 1025   0.0000       2.022956        55.0474 
 1026   0.0000       2.025460        55.1156 
 1027   0.0000       2.026604        55.1467 
 1028   0.0000       2.030349        55.2486 
 1029   0.0000       2.033390        55.3314 
 1030   0.0000       2.036370        55.4124 
 1031   0.0000       2.037742        55.4498 
 1032   0.0000       2.038981        55.4835 
 1033   0.0000       2.040987        55.5381 
 1034   0.0000       2.042714        55.5851 
 1035   0.0000       2.045277        55.6548 
 1036   0.0000       2.047419        55.7131 
 1037   0.0000       2.048580        55.7447 
 1038   0.0000       2.051335        55.8197 
 1039   0.0000       2.054287        55.9000 
 1040   0.0000       2.054952        55.9181 
 1041   0.0000       2.057641        55.9913 
 1042   0.0000       2.058464        56.0137 
 1043   0.0000       2.062467        56.1226 
 1044   0.0000       2.062701        56.1290 
 1045   0.0000       2.064218        56.1702 
 1046   0.0000       2.064960        56.1904 
 1047   0.0000       2.065490        56.2048 
 1048   0.0000       2.069531        56.3148 
 1049   0.0000       2.072682        56.4006 
 1050   0.0000       2.073851        56.4323 
 1051   0.0000       2.075555        56.4787 
 1052   0.0000       2.078312        56.5538 
 1053   0.0000       2.081026        56.6276 
 1054   0.0000       2.082515        56.6681 
 1055   0.0000       2.084198        56.7139 
 1056   0.0000       2.086475        56.7759 
 1057   0.0000       2.089190        56.8498 
 1058   0.0000       2.091551        56.9140 
 1059   0.0000       2.093060        56.9551 
 1060   0.0000       2.094138        56.9844 
 1061   0.0000       2.094806        57.0026 
 1062   0.0000       2.100406        57.1549 
 1063   0.0000       2.103084        57.2278 
 1064   0.0000       2.104255        57.2597 
 1065   0.0000       2.105898        57.3044 
 1066   0.0000       2.107572        57.3500 
 1067   0.0000       2.110470        57.4288 
 1068   0.0000       2.112074        57.4725 
 1069   0.0000       2.113796        57.5193 
 1070   0.0000       2.116805        57.6012 
 1071   0.0000       2.118431        57.6454 
 1072   0.0000       2.119912        57.6857 
 1073   0.0000       2.121945        57.7410 
 1074   0.0000       2.124440        57.8090 
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 1076   0.0000       2.128675        57.9242 
 1077   0.0000       2.132233        58.0210 
 1078   0.0000       2.132906        58.0393 
 1079   0.0000       2.135464        58.1089 
 1080   0.0000       2.137452        58.1630 
 1081   0.0000       2.140049        58.2337 
 1082   0.0000       2.143302        58.3222 
 1083   0.0000       2.144953        58.3671 
 1084   0.0000       2.145963        58.3946 
 1085   0.0000       2.147342        58.4322 
 1086   0.0000       2.148968        58.4764 
 1087   0.0000       2.150484        58.5177 
 1088   0.0000       2.154290        58.6212 
 1089   0.0000       2.155242        58.6471 
 1090   0.0000       2.156861        58.6912 
 1091   0.0000       2.161305        58.8121 
 1092   0.0000       2.162430        58.8427 
 1093   0.0000       2.163283        58.8659 
 1094   0.0000       2.166783        58.9612 
 1095   0.0000       2.167253        58.9739 
 1096   0.0000       2.169671        59.0397 
 1097   0.0000       2.171823        59.0983 
 1098   0.0000       2.173970        59.1567 
 1099   0.0000       2.176054        59.2134 
 1100   0.0000       2.176602        59.2283 
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 1103   0.0000       2.181593        59.3642 
 1104   0.0000       2.184410        59.4408 
 1105   0.0000       2.185731        59.4768 
 1106   0.0000       2.188842        59.5614 
 1107   0.0000       2.189996        59.5928 
 1108   0.0000       2.191602        59.6365 
 1109   0.0000       2.194559        59.7170 
 1110   0.0000       2.196994        59.7832 
 1111   0.0000       2.198800        59.8324 
 1112   0.0000       2.199868        59.8614 
 1113   0.0000       2.200909        59.8898 
 1114   0.0000       2.202914        59.9443 
 1115   0.0000       2.204526        59.9882 
 1116   0.0000       2.206021        60.0289 
 1117   0.0000       2.210482        60.1503 
 1118   0.0000       2.211172        60.1690 
 1119   0.0000       2.214433        60.2578 
 1120   0.0000       2.217250        60.3344 
 1121   0.0000       2.218652        60.3726 
 1122   0.0000       2.220855        60.4325 
 1123   0.0000       2.221035        60.4374 
 1124   0.0000       2.223213        60.4967 
 1125   0.0000       2.225494        60.5588 
 1126   0.0000       2.227662        60.6178 
 1127   0.0000       2.229685        60.6728 
 1128   0.0000       2.231387        60.7191 
 1129   0.0000       2.234628        60.8073 
 1130   0.0000       2.239494        60.9397 
 1131   0.0000       2.241540        60.9954 
 1132   0.0000       2.243139        61.0389 
 1133   0.0000       2.245152        61.0937 
 1134   0.0000       2.248676        61.1896 
 1135   0.0000       2.249571        61.2139 
 1136   0.0000       2.251873        61.2766 
 1137   0.0000       2.255557        61.3768 
 1138   0.0000       2.256953        61.4148 
 1139   0.0000       2.261438        61.5368 
 1140   0.0000       2.262129        61.5557 
 1141   0.0000       2.265541        61.6485 
 1142   0.0000       2.266333        61.6700 
 1143   0.0000       2.270887        61.7940 
 1144   0.0000       2.272321        61.8330 
 1145   0.0000       2.275463        61.9185 
 1146   0.0000       2.279387        62.0253 
 1147   0.0000       2.281116        62.0723 
 1148   0.0000       2.283203        62.1291 
 1149   0.0000       2.285210        62.1837 
 1150   0.0000       2.285993        62.2050 
 1151   0.0000       2.286822        62.2276 
 1152   0.0000       2.289969        62.3132 
 1153   0.0000       2.291985        62.3681 
 1154   0.0000       2.294801        62.4447 
 1155   0.0000       2.297857        62.5279 
 1156   0.0000       2.301151        62.6175 
 1157   0.0000       2.301576        62.6291 
 1158   0.0000       2.302756        62.6612 
 1159   0.0000       2.306420        62.7609 
 1160   0.0000       2.306998        62.7766 
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 1162   0.0000       2.314285        62.9749 
 1163   0.0000       2.315473        63.0072 
 1164   0.0000       2.319054        63.1047 
 1165   0.0000       2.323683        63.2306 
 1166   0.0000       2.327806        63.3428 
 1167   0.0000       2.331575        63.4454 
 1168   0.0000       2.332765        63.4778 
 1169   0.0000       2.334038        63.5124 
 1170   0.0000       2.336316        63.5744 
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 1172   0.0000       2.343740        63.7764 
 1173   0.0000       2.346160        63.8422 
 1174   0.0000       2.349480        63.9326 
 1175   0.0000       2.352765        64.0220 
 1176   0.0000       2.355406        64.0939 
 1177   0.0000       2.358646        64.1820 
 1178   0.0000       2.361256        64.2530 
 1179   0.0000       2.364958        64.3538 
 1180   0.0000       2.367320        64.4180 
 1181   0.0000       2.367886        64.4334 
 1182   0.0000       2.371648        64.5358 
 1183   0.0000       2.374856        64.6231 
 1184   0.0000       2.379041        64.7370 
 1185   0.0000       2.382835        64.8402 
 1186   0.0000       2.386110        64.9293 
 1187   0.0000       2.386915        64.9513 
 1188   0.0000       2.393819        65.1391 
 1189   0.0000       2.394512        65.1580 
 1190   0.0000       2.398638        65.2703 
 1191   0.0000       2.402920        65.3868 
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 1193   0.0000       2.405693        65.4622 
 1194   0.0000       2.407208        65.5035 
 1195   0.0000       2.415275        65.7230 
 1196   0.0000       2.416362        65.7526 
 1197   0.0000       2.418295        65.8051 
 1198   0.0000       2.419716        65.8438 
 1199   0.0000       2.423528        65.9475 
 1200   0.0000       2.423837        65.9560 
 1201   0.0000       2.428200        66.0747 
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 1203   0.0000       2.431920        66.1759 
 1204   0.0000       2.438198        66.3467 
 1205   0.0000       2.440946        66.4215 
 1206   0.0000       2.442669        66.4684 
 1207   0.0000       2.444830        66.5272 
 1208   0.0000       2.451430        66.7068 
 1209   0.0000       2.452523        66.7365 
 1210   0.0000       2.457080        66.8605 
 1211   0.0000       2.459142        66.9166 
 1212   0.0000       2.465506        67.0898 
 1213   0.0000       2.466665        67.1214 
 1214   0.0000       2.469572        67.2005 
 1215   0.0000       2.472009        67.2668 
 1216   0.0000       2.477576        67.4183 
 1217   0.0000       2.481074        67.5135 
 1218   0.0000       2.484452        67.6054 
 1219   0.0000       2.486382        67.6579 
 1220   0.0000       2.489120        67.7324 
 1221   0.0000       2.489943        67.7548 
 1222   0.0000       2.494979        67.8918 
 1223   0.0000       2.496368        67.9296 
 1224   0.0000       2.497735        67.9668 
 1225   0.0000       2.503746        68.1304 
 1226   0.0000       2.506654        68.2095 
 1227   0.0000       2.508559        68.2614 
 1228   0.0000       2.509678        68.2918 
 1229   0.0000       2.514027        68.4101 
 1230   0.0000       2.516457        68.4763 
 1231   0.0000       2.519971        68.5719 
 1232   0.0000       2.524043        68.6827 
 1233   0.0000       2.529054        68.8190 
 1234   0.0000       2.530206        68.8504 
 1235   0.0000       2.534062        68.9553 
 1236   0.0000       2.536882        69.0321 
 1237   0.0000       2.539958        69.1158 
 1238   0.0000       2.545234        69.2594 
 1239   0.0000       2.548506        69.3484 
 1240   0.0000       2.550822        69.4114 
 1241   0.0000       2.551013        69.4166 
 1242   0.0000       2.559524        69.6482 
 1243   0.0000       2.565261        69.8043 
 1244   0.0000       2.569406        69.9171 
 1245   0.0000       2.571803        69.9823 
 1246   0.0000       2.575400        70.0802 
 1247   0.0000       2.579784        70.1995 
 1248   0.0000       2.581336        70.2417 
 1249   0.0000       2.585111        70.3445 
 1250   0.0000       2.590864        70.5010 
 1251   0.0000       2.593337        70.5683 
 1252   0.0000       2.595901        70.6380 
 1253   0.0000       2.598302        70.7034 
 1254   0.0000       2.604161        70.8628 
 1255   0.0000       2.607797        70.9618 
 1256   0.0000       2.608586        70.9832 
 1257   0.0000       2.612632        71.0933 
 1258   0.0000       2.615197        71.1631 
 1259   0.0000       2.622516        71.3623 
 1260   0.0000       2.630894        71.5903 
 1261   0.0000       2.633961        71.6737 
 1262   0.0000       2.635979        71.7286 
 1263   0.0000       2.639420        71.8223 
 1264   0.0000       2.641717        71.8848 
 1265   0.0000       2.644439        71.9588 
 1266   0.0000       2.652029        72.1654 
 1267   0.0000       2.658633        72.3451 
 1268   0.0000       2.664666        72.5092 
 1269   0.0000       2.669096        72.6298 
 1270   0.0000       2.675152        72.7946 
 1271   0.0000       2.677291        72.8528 
 1272   0.0000       2.681393        72.9644 
 1273   0.0000       2.687556        73.1321 
 1274   0.0000       2.688457        73.1566 
 1275   0.0000       2.692554        73.2681 
 1276   0.0000       2.701073        73.4999 
 1277   0.0000       2.710901        73.7674 
 1278   0.0000       2.716622        73.9230 
 1279   0.0000       2.728068        74.2345 
 1280   0.0000       2.730991        74.3141 
 1281   0.0000       2.734204        74.4015 
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 1283   0.0000       2.749905        74.8287 
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 1287   0.0000       2.771001        75.4028 
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 1289   0.0000       2.778703        75.6124 
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 1291   0.0000       2.792946        75.9999 
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 1295   0.0000       2.822083        76.7928 
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 1299   0.0000       2.866028        77.9886 
 1300   0.0000       2.868766        78.0631 
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 1303   0.0000       2.891689        78.6869 
 1304   0.0000       2.909593        79.1740 
 1305   0.0000       2.925387        79.6038 
 1306   0.0000       2.935479        79.8785 
 1307   0.0000       2.956563        80.4522 
 1308   0.0000       2.976549        80.9960 
 1309   0.0000       2.998917        81.6047 
 1310   0.0000       3.028920        82.4211 
 1311   0.0000       3.048902        82.9648 
 1312   0.0000       3.061923        83.3192 
 1313   0.0000       3.078170        83.7613 
 1314   0.0000       3.097047        84.2749 
 1315   0.0000       3.100362        84.3651 
 1316   0.0000       3.108450        84.5852 
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 1318   0.0000       3.135666        85.3258 
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 1324   0.0000       3.196198        86.9730 
 1325   0.0000       3.204161        87.1897 
 1326   0.0000       3.212545        87.4178 
 1327   0.0000       3.218983        87.5930 
 1328   0.0000       3.225216        87.7626 
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 1338   0.0000       3.287658        89.4617 
 1339   0.0000       3.291436        89.5645 
 1340   0.0000       3.299561        89.7856 
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 1387   0.0000       3.466653        94.3324 
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 1398   0.0000       3.498903        95.2100 
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 1420   0.0000       3.570087        97.1470 
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 1422   0.0000       3.580179        97.4216 
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 1424   0.0000       3.584957        97.5516 
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 1426   0.0000       3.590363        97.6987 
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 1432   0.0000       3.608333        98.1877 
 1433   0.0000       3.610877        98.2570 
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 1435   0.0000       3.619651        98.4957 
 1436   0.0000       3.622854        98.5829 
 1437   0.0000       3.632558        98.8469 
 1438   0.0000       3.634903        98.9107 
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 1440   0.0000       3.644645        99.1758 
 1441   0.0000       3.649655        99.3122 
 1442   0.0000       3.652860        99.3994 
 1443   0.0000       3.656171        99.4895 
 1444   0.0000       3.657718        99.5316 
 1445   0.0000       3.661113        99.6239 
 1446   0.0000       3.662681        99.6666 
 1447   0.0000       3.665705        99.7489 
 1448   0.0000       3.669120        99.8418 
 1449   0.0000       3.670142        99.8696 
 1450   0.0000       3.674120        99.9779 
 1451   0.0000       3.677536       100.0709 
 1452   0.0000       3.680845       100.1609 
 1453   0.0000       3.682723       100.2120 
 1454   0.0000       3.684364       100.2566 
 1455   0.0000       3.687288       100.3362 
 1456   0.0000       3.689156       100.3870 
 1457   0.0000       3.691257       100.4442 
 1458   0.0000       3.691835       100.4599 
 1459   0.0000       3.695646       100.5636 
 1460   0.0000       3.697326       100.6093 
 1461   0.0000       3.701062       100.7110 
 1462   0.0000       3.702923       100.7616 
 1463   0.0000       3.706332       100.8544 
 1464   0.0000       3.708721       100.9194 
 1465   0.0000       3.710086       100.9566 
 1466   0.0000       3.712938       101.0342 
 1467   0.0000       3.713953       101.0618 
 1468   0.0000       3.718179       101.1768 
 1469   0.0000       3.721167       101.2581 
 1470   0.0000       3.723194       101.3133 
 1471   0.0000       3.727869       101.4405 
 1472   0.0000       3.729490       101.4846 
 1473   0.0000       3.733343       101.5894 
 1474   0.0000       3.735066       101.6363 
 1475   0.0000       3.742016       101.8254 
 1476   0.0000       3.744476       101.8924 
 1477   0.0000       3.745677       101.9250 
 1478   0.0000       3.750052       102.0441 
 1479   0.0000       3.753652       102.1421 
 1480   0.0000       3.761064       102.3438 
 1481   0.0000       3.762926       102.3944 
 1482   0.0000       3.764650       102.4413 
 1483   0.0000       3.769369       102.5697 
 1484   0.0000       3.771926       102.6393 
 1485   0.0000       3.775225       102.7291 
 1486   0.0000       3.776938       102.7757 
 1487   0.0000       3.781888       102.9104 
 1488   0.0000       3.784514       102.9819 
 1489   0.0000       3.787305       103.0578 
 1490   0.0000       3.789231       103.1102 
 1491   0.0000       3.796087       103.2968 
 1492   0.0000       3.796821       103.3167 
 1493   0.0000       3.800391       103.4139 
 1494   0.0000       3.801543       103.4452 
 1495   0.0000       3.802105       103.4605 
 1496   0.0000       3.807297       103.6018 
 1497   0.0000       3.810195       103.6807 
 1498   0.0000       3.812568       103.7453 
 1499   0.0000       3.814615       103.8010 
 1500   0.0000       3.819908       103.9450 
 1501   0.0000       3.825804       104.1054 
 1502   0.0000       3.827424       104.1495 
 1503   0.0000       3.830538       104.2342 
 1504   0.0000       3.833618       104.3181 
 1505   0.0000       3.836735       104.4029 
 1506   0.0000       3.838598       104.4536 
 1507   0.0000       3.843260       104.5804 
 1508   0.0000       3.846604       104.6714 
 1509   0.0000       3.850211       104.7696 
 1510   0.0000       3.852004       104.8184 
 1511   0.0000       3.853774       104.8665 
 1512   0.0000       3.856961       104.9532 
 1513   0.0000       3.857649       104.9720 
 1514   0.0000       3.860112       105.0390 
 1515   0.0000       3.862623       105.1073 
 1516   0.0000       3.865822       105.1944 
 1517   0.0000       3.869601       105.2972 
 1518   0.0000       3.872820       105.3848 
 1519   0.0000       3.874007       105.4171 
 1520   0.0000       3.875545       105.4589 
 1521   0.0000       3.880727       105.5999 
 1522   0.0000       3.883726       105.6815 
 1523   0.0000       3.887273       105.7781 
 1524   0.0000       3.889669       105.8433 
 1525   0.0000       3.894158       105.9654 
 1526   0.0000       3.897506       106.0565 
 1527   0.0000       3.899266       106.1044 
 1528   0.0000       3.900461       106.1369 
 1529   0.0000       3.905650       106.2782 
 1530   0.0000       3.906741       106.3078 
 1531   0.0000       3.909815       106.3915 
 1532   0.0000       3.912518       106.4650 
 1533   0.0000       3.913568       106.4936 
 1534   0.0000       3.916017       106.5602 
 1535   0.0000       3.918561       106.6295 
 1536   0.0000       3.922955       106.7490 
 1537   0.0000       3.924658       106.7954 
 1538   0.0000       3.926111       106.8349 
 1539   0.0000       3.929430       106.9252 
 1540   0.0000       3.930222       106.9468 
 1541   0.0000       3.933556       107.0375 
 1542   0.0000       3.934709       107.0689 
 1543   0.0000       3.936107       107.1069 
 1544   0.0000       3.941952       107.2660 
 1545   0.0000       3.942899       107.2917 
 1546   0.0000       3.944080       107.3239 
 1547   0.0000       3.945890       107.3731 
 1548   0.0000       3.950452       107.4973 
 1549   0.0000       3.953514       107.5806 
 1550   0.0000       3.955822       107.6434 
 1551   0.0000       3.956731       107.6681 
 1552   0.0000       3.960681       107.7756 
 1553   0.0000       3.963658       107.8566 
 1554   0.0000       3.964316       107.8745 
 1555   0.0000       3.967156       107.9518 
 1556   0.0000       3.968155       107.9790 
 1557   0.0000       3.970996       108.0563 
 1558   0.0000       3.972986       108.1104 
 1559   0.0000       3.975639       108.1826 
 1560   0.0000       3.977868       108.2433 
 1561   0.0000       3.979229       108.2803 
 1562   0.0000       3.981168       108.3331 
 1563   0.0000       3.984754       108.4307 
 1564   0.0000       3.987399       108.5026 
 1565   0.0000       3.989493       108.5596 
 1566   0.0000       3.992289       108.6357 
 1567   0.0000       3.993768       108.6760 
 1568   0.0000       3.997645       108.7814 
 1569   0.0000       3.999301       108.8265 
 1570   0.0000       4.000902       108.8701 
 1571   0.0000       4.003107       108.9301 
 1572   0.0000       4.006681       109.0273 
 1573   0.0000       4.009771       109.1114 
 1574   0.0000       4.011431       109.1566 
 1575   0.0000       4.012971       109.1985 
 1576   0.0000       4.015605       109.2702 
 1577   0.0000       4.016729       109.3008 
 1578   0.0000       4.017995       109.3352 
 1579   0.0000       4.022439       109.4561 
 1580   0.0000       4.026833       109.5757 
 1581   0.0000       4.027471       109.5930 
 1582   0.0000       4.029680       109.6532 
 1583   0.0000       4.030444       109.6739 
 1584   0.0000       4.032711       109.7356 
 1585   0.0000       4.034375       109.7809 
 1586   0.0000       4.035147       109.8019 
 1587   0.0000       4.040004       109.9341 
 1588   0.0000       4.040814       109.9561 
 1589   0.0000       4.042158       109.9927 
 1590   0.0000       4.044105       110.0457 
 1591   0.0000       4.045139       110.0738 
 1592   0.0000       4.048709       110.1710 
 1593   0.0000       4.050056       110.2076 
 1594   0.0000       4.051409       110.2444 
 1595   0.0000       4.053756       110.3083 
 1596   0.0000       4.057587       110.4126 
 1597   0.0000       4.058673       110.4421 
 1598   0.0000       4.060315       110.4868 
 1599   0.0000       4.061549       110.5204 
 1600   0.0000       4.064362       110.5969 
 1601   0.0000       4.068506       110.7097 
 1602   0.0000       4.069109       110.7261 
 1603   0.0000       4.069535       110.7377 
 1604   0.0000       4.072068       110.8066 
 1605   0.0000       4.076646       110.9312 
 1606   0.0000       4.077258       110.9478 
 1607   0.0000       4.079746       111.0155 
 1608   0.0000       4.082241       111.0834 
 1609   0.0000       4.084334       111.1404 
 1610   0.0000       4.087360       111.2227 
 1611   0.0000       4.089852       111.2905 
 1612   0.0000       4.093494       111.3896 
 1613   0.0000       4.097051       111.4864 
 1614   0.0000       4.099796       111.5611 
 1615   0.0000       4.101261       111.6010 
 1616   0.0000       4.102097       111.6237 
 1617   0.0000       4.102644       111.6386 
 1618   0.0000       4.108799       111.8061 
 1619   0.0000       4.110892       111.8631 
 1620   0.0000       4.111625       111.8830 
 1621   0.0000       4.115606       111.9913 
 1622   0.0000       4.117347       112.0387 
 1623   0.0000       4.119060       112.0853 
 1624   0.0000       4.123924       112.2177 
 1625   0.0000       4.124479       112.2328 
 1626   0.0000       4.128483       112.3417 
 1627   0.0000       4.128892       112.3529 
 1628   0.0000       4.134421       112.5033 
 1629   0.0000       4.135904       112.5437 
 1630   0.0000       4.138892       112.6250 
 1631   0.0000       4.141093       112.6849 
 1632   0.0000       4.143546       112.7516 
 1633   0.0000       4.146368       112.8284 
 1634   0.0000       4.150129       112.9307 
 1635   0.0000       4.154290       113.0440 
 1636   0.0000       4.155447       113.0754 
 1637   0.0000       4.155767       113.0842 
 1638   0.0000       4.158917       113.1699 
 1639   0.0000       4.163970       113.3074 
 1640   0.0000       4.164843       113.3311 
 1641   0.0000       4.169370       113.4543 
 1642   0.0000       4.169908       113.4690 
 1643   0.0000       4.171380       113.5090 
 1644   0.0000       4.174993       113.6073 
 1645   0.0000       4.178663       113.7072 
 1646   0.0000       4.182938       113.8235 
 1647   0.0000       4.184254       113.8593 
 1648   0.0000       4.188367       113.9713 
 1649   0.0000       4.189796       114.0101 
 1650   0.0000       4.190999       114.0429 
 1651   0.0000       4.194855       114.1478 
 1652   0.0000       4.196758       114.1996 
 1653   0.0000       4.201047       114.3163 
 1654   0.0000       4.204905       114.4213 
 1655   0.0000       4.208574       114.5211 
 1656   0.0000       4.210390       114.5705 
 1657   0.0000       4.215711       114.7153 
 1658   0.0000       4.216722       114.7428 
 1659   0.0000       4.218905       114.8023 
 1660   0.0000       4.221447       114.8714 
 1661   0.0000       4.224091       114.9433 
 1662   0.0000       4.225078       114.9702 
 1663   0.0000       4.231288       115.1392 
 1664   0.0000       4.234278       115.2206 
 1665   0.0000       4.236956       115.2934 
 1666   0.0000       4.238804       115.3437 
 1667   0.0000       4.245367       115.5223 
 1668   0.0000       4.246998       115.5667 
 1669   0.0000       4.249375       115.6314 
 1670   0.0000       4.251485       115.6888 
 1671   0.0000       4.256466       115.8243 
 1672   0.0000       4.260432       115.9323 
 1673   0.0000       4.264615       116.0461 
 1674   0.0000       4.266220       116.0897 
 1675   0.0000       4.267303       116.1192 
 1676   0.0000       4.269356       116.1751 
 1677   0.0000       4.271217       116.2257 
 1678   0.0000       4.275991       116.3556 
 1679   0.0000       4.279915       116.4624 
 1680   0.0000       4.280649       116.4824 
 1681   0.0000       4.284641       116.5910 
 1682   0.0000       4.289346       116.7190 
 1683   0.0000       4.292557       116.8064 
 1684   0.0000       4.293912       116.8433 
 1685   0.0000       4.295691       116.8917 
 1686   0.0000       4.296743       116.9203 
 1687   0.0000       4.305534       117.1595 
 1688   0.0000       4.310116       117.2842 
 1689   0.0000       4.313797       117.3844 
 1690   0.0000       4.316300       117.4525 
 1691   0.0000       4.321415       117.5917 
 1692   0.0000       4.323634       117.6521 
 1693   0.0000       4.326337       117.7256 
 1694   0.0000       4.330506       117.8390 
 1695   0.0000       4.331522       117.8667 
 1696   0.0000       4.333306       117.9152 
 1697   0.0000       4.340371       118.1075 
 1698   0.0000       4.342401       118.1627 
 1699   0.0000       4.349139       118.3461 
 1700   0.0000       4.354769       118.4993 
 1701   0.0000       4.359091       118.6169 
 1702   0.0000       4.365134       118.7813 
 1703   0.0000       4.370350       118.9233 
 1704   0.0000       4.372250       118.9750 
 1705   0.0000       4.377244       119.1109 
 1706   0.0000       4.384507       119.3085 
 1707   0.0000       4.387410       119.3875 
 1708   0.0000       4.390461       119.4705 
 1709   0.0000       4.393780       119.5608 
 1710   0.0000       4.396646       119.6388 
 1711   0.0000       4.403855       119.8350 
 1712   0.0000       4.414782       120.1323 
 1713   0.0000       4.419548       120.2620 
 1714   0.0000       4.423686       120.3746 
 1715   0.0000       4.424618       120.4000 
 1716   0.0000       4.429839       120.5420 
 1717   0.0000       4.437789       120.7584 
 1718   0.0000       4.441071       120.8477 
 1719   0.0000       4.447382       121.0194 
 1720   0.0000       4.450022       121.0913 
 1721   0.0000       4.453404       121.1833 
 1722   0.0000       4.458009       121.3086 
 1723   0.0000       4.461675       121.4084 
 1724   0.0000       4.466106       121.5289 
 1725   0.0000       4.473257       121.7235 
 1726   0.0000       4.476805       121.8201 
 1727   0.0000       4.481389       121.9448 
 1728   0.0000       4.488732       122.1446 
 1729   0.0000       4.493216       122.2666 
 1730   0.0000       4.497120       122.3728 
 1731   0.0000       4.503191       122.5380 
 1732   0.0000       4.505824       122.6097 
 1733   0.0000       4.507314       122.6503 
 1734   0.0000       4.519463       122.9808 
 1735   0.0000       4.519936       122.9937 
 1736   0.0000       4.530449       123.2798 
 1737   0.0000       4.533477       123.3622 
 1738   0.0000       4.543064       123.6231 
 1739   0.0000       4.545263       123.6829 
 1740   0.0000       4.549291       123.7925 
 1741   0.0000       4.555747       123.9682 
 1742   0.0000       4.563000       124.1656 
 1743   0.0000       4.569390       124.3394 
 1744   0.0000       4.573106       124.4405 
 1745   0.0000       4.575127       124.4955 
 1746   0.0000       4.584848       124.7600 
 1747   0.0000       4.591813       124.9496 
 1748   0.0000       4.594754       125.0296 
 1749   0.0000       4.597940       125.1163 
 1750   0.0000       4.608110       125.3931 
 1751   0.0000       4.615877       125.6044 
 1752   0.0000       4.623339       125.8075 
 1753   0.0000       4.630902       126.0132 
 1754   0.0000       4.633458       126.0828 
 1755   0.0000       4.638519       126.2205 
 1756   0.0000       4.645886       126.4210 
 1757   0.0000       4.652974       126.6139 
 1758   0.0000       4.656982       126.7229 
 1759   0.0000       4.664096       126.9165 
 1760   0.0000       4.665778       126.9623 
 1761   0.0000       4.671184       127.1094 
 1762   0.0000       4.674092       127.1885 
 1763   0.0000       4.675059       127.2148 
 1764   0.0000       4.682598       127.4200 
 1765   0.0000       4.684376       127.4684 
 1766   0.0000       4.688245       127.5736 
 1767   0.0000       4.694809       127.7523 
 1768   0.0000       4.697536       127.8265 
 1769   0.0000       4.699464       127.8789 
 1770   0.0000       4.702920       127.9730 
 1771   0.0000       4.703164       127.9796 
 1772   0.0000       4.711980       128.2195 
 1773   0.0000       4.717826       128.3786 
 1774   0.0000       4.719925       128.4357 
 1775   0.0000       4.725221       128.5798 
 1776   0.0000       4.729879       128.7066 
 1777   0.0000       4.731443       128.7491 
 1778   0.0000       4.733948       128.8173 
 1779   0.0000       4.736151       128.8772 
 1780   0.0000       4.739841       128.9776 
 1781   0.0000       4.742273       129.0438 
 1782   0.0000       4.743803       129.0854 
 1783   0.0000       4.750119       129.2573 
 1784   0.0000       4.751756       129.3019 
 1785   0.0000       4.754955       129.3889 
 1786   0.0000       4.755964       129.4164 
 1787   0.0000       4.759389       129.5096 
 1788   0.0000       4.760898       129.5506 
 1789   0.0000       4.765127       129.6657 
 1790   0.0000       4.766255       129.6964 
 1791   0.0000       4.767769       129.7376 
 1792   0.0000       4.769487       129.7843 
 1793   0.0000       4.772577       129.8684 
 1794   0.0000       4.774245       129.9138 
 1795   0.0000       4.776149       129.9656 
 1796   0.0000       4.779846       130.0662 
 1797   0.0000       4.783118       130.1553 
 1798   0.0000       4.786763       130.2544 
 1799   0.0000       4.789077       130.3174 
 1800   0.0000       4.793098       130.4268 
 1801   0.0000       4.793764       130.4449 
 1802   0.0000       4.796158       130.5101 
 1803   0.0000       4.797511       130.5469 
 1804   0.0000       4.801703       130.6610 
 1805   0.0000       4.803601       130.7126 
 1806   0.0000       4.805535       130.7653 
 1807   0.0000       4.807911       130.8299 
 1808   0.0000       4.809867       130.8831 
 1809   0.0000       4.811720       130.9336 
 1810   0.0000       4.815092       131.0253 
 1811   0.0000       4.819704       131.1508 
 1812   0.0000       4.823532       131.2550 
 1813   0.0000       4.827768       131.3702 
 1814   0.0000       4.830441       131.4430 
 1815   0.0000       4.835908       131.5918 
 1816   0.0000       4.838753       131.6692 
 1817   0.0000       4.843112       131.7878 
 1818   0.0000       4.844680       131.8304 
 1819   0.0000       4.850109       131.9782 
 1820   0.0000       4.853263       132.0640 
 1821   0.0000       4.856896       132.1629 
 1822   0.0000       4.857889       132.1899 
 1823   0.0000       4.863137       132.3327 
 1824   0.0000       4.864382       132.3666 
 1825   0.0000       4.867270       132.4451 
 1826   0.0000       4.869994       132.5193 
 1827   0.0000       4.871072       132.5486 
 1828   0.0000       4.875377       132.6658 
 1829   0.0000       4.879122       132.7677 
 1830   0.0000       4.884392       132.9111 
 1831   0.0000       4.886788       132.9763 
 1832   0.0000       4.892685       133.1367 
 1833   0.0000       4.897338       133.2634 
 1834   0.0000       4.899274       133.3160 
 1835   0.0000       4.904000       133.4446 
 1836   0.0000       4.911989       133.6620 
 1837   0.0000       4.912842       133.6852 
 1838   0.0000       4.916475       133.7841 
 1839   0.0000       4.922053       133.9359 
 1840   0.0000       4.923598       133.9779 
 1841   0.0000       4.927664       134.0886 
 1842   0.0000       4.928967       134.1240 
 1843   0.0000       4.931471       134.1922 
 1844   0.0000       4.943630       134.5230 
 1845   0.0000       4.947780       134.6359 
 1846   0.0000       4.951894       134.7479 
 1847   0.0000       4.952601       134.7671 
 1848   0.0000       4.956813       134.8818 
 1849   0.0000       4.960450       134.9807 
 1850   0.0000       4.966804       135.1536 
 1851   0.0000       4.968539       135.2008 
 1852   0.0000       4.973750       135.3426 
 1853   0.0000       4.977815       135.4532 
 1854   0.0000       4.980025       135.5134 
 1855   0.0000       4.984838       135.6443 
 1856   0.0000       4.987385       135.7137 
 1857   0.0000       4.990824       135.8072 
 1858   0.0000       4.994514       135.9076 
 1859   0.0000       4.996555       135.9632 
 1860   0.0000       4.998372       136.0126 
 1861   0.0000       5.006938       136.2457 
 1862   0.0000       5.010884       136.3531 
 1863   0.0000       5.011143       136.3601 
 1864   0.0000       5.017966       136.5458 
 1865   0.0000       5.019949       136.5998 
 1866   0.0000       5.026899       136.7889 
 1867   0.0000       5.032761       136.9484 
 1868   0.0000       5.033204       136.9605 
 1869   0.0000       5.039543       137.1329 
 1870   0.0000       5.042408       137.2109 
 1871   0.0000       5.047517       137.3499 
 1872   0.0000       5.052085       137.4742 
 1873   0.0000       5.056457       137.5932 
 1874   0.0000       5.067664       137.8981 
 1875   0.0000       5.069534       137.9490 
 1876   0.0000       5.070534       137.9762 
 1877   0.0000       5.074548       138.0855 
 1878   0.0000       5.074778       138.0917 
 1879   0.0000       5.081929       138.2863 
 1880   0.0000       5.085967       138.3962 
 1881   0.0000       5.089185       138.4838 
 1882   0.0000       5.091883       138.5572 
 1883   0.0000       5.097091       138.6989 
 1884   0.0000       5.098168       138.7282 
 1885   0.0000       5.104290       138.8948 
 1886   0.0000       5.108820       139.0181 
 1887   0.0000       5.113482       139.1449 
 1888   0.0000       5.116431       139.2252 
 1889   0.0000       5.119128       139.2986 
 1890   0.0000       5.121000       139.3495 
 1891   0.0000       5.130451       139.6067 
 1892   0.0000       5.130982       139.6211 
 1893   0.0000       5.134670       139.7215 
 1894   0.0000       5.142337       139.9301 
 1895   0.0000       5.144203       139.9809 
 1896   0.0000       5.150803       140.1605 
 1897   0.0000       5.152701       140.2121 
 1898   0.0000       5.155840       140.2975 
 1899   0.0000       5.159057       140.3851 
 1900   0.0000       5.160933       140.4361 
 1901   0.0000       5.166397       140.5848 
 1902   0.0000       5.170444       140.6949 
 1903   0.0000       5.175716       140.8384 
 1904   0.0000       5.177902       140.8979 
 1905   0.0000       5.186305       141.1265 
 1906   0.0000       5.191243       141.2609 
 1907   0.0000       5.203660       141.5988 
 1908   0.0000       5.209094       141.7467 
 1909   0.0000       5.222159       142.1022 
 1910   0.0000       5.223095       142.1276 
 1911   0.0000       5.226746       142.2270 
 1912   0.0000       5.235062       142.4533 
 1913   0.0000       5.252427       142.9258 
 1914   0.0000       5.260284       143.1396 
 1915   0.0000       5.262223       143.1924 
 1916   0.0000       5.270488       143.4173 
 1917   0.0000       5.273054       143.4871 
 1918   0.0000       5.277923       143.6196 
 1919   0.0000       5.287971       143.8930 
 1920   0.0000       5.294185       144.0621 
 1921   0.0000       5.298641       144.1833 
 1922   0.0000       5.301453       144.2599 
 1923   0.0000       5.303154       144.3061 
 1924   0.0000       5.312480       144.5599 
 1925   0.0000       5.315937       144.6540 
 1926   0.0000       5.320029       144.7653 
 1927   0.0000       5.329653       145.0272 
 1928   0.0000       5.341193       145.3412 
 1929   0.0000       5.348347       145.5359 
 1930   0.0000       5.361254       145.8871 
 1931   0.0000       5.363384       145.9451 
 1932   0.0000       5.368655       146.0885 
 1933   0.0000       5.378903       146.3674 
 1934   0.0000       5.387994       146.6148 
 1935   0.0000       5.391432       146.7083 
 1936   0.0000       5.397227       146.8660 
 1937   0.0000       5.408183       147.1642 
 1938   0.0000       5.416944       147.4025 
 1939   0.0000       5.421020       147.5135 
 1940   0.0000       5.431918       147.8100 
 1941   0.0000       5.442963       148.1106 
 1942   0.0000       5.460663       148.5922 
 1943   0.0000       5.468164       148.7963 
 1944   0.0000       5.475112       148.9854 
 1945   0.0000       5.484334       149.2363 
 1946   0.0000       5.493077       149.4742 
 1947   0.0000       5.497789       149.6025 
 1948   0.0000       5.499745       149.6557 
 1949   0.0000       5.507109       149.8561 
 1950   0.0000       5.523661       150.3065 
 1951   0.0000       5.541297       150.7864 
 1952   0.0000       5.553827       151.1273 
 1953   0.0000       5.568188       151.5181 
 1954   0.0000       5.593823       152.2157 
 1955   0.0000       5.599174       152.3613 
 1956   0.0000       5.608694       152.6203 
 1957   0.0000       5.626661       153.1092 
 1958   0.0000       5.632089       153.2569 
 1959   0.0000       5.645878       153.6322 
 1960   0.0000       5.650407       153.7554 
 1961   0.0000       5.660134       154.0201 
 1962   0.0000       5.669139       154.2651 
 1963   0.0000       5.687699       154.7702 
 1964   0.0000       5.690837       154.8556 
 1965   0.0000       5.696884       155.0201 
 1966   0.0000       5.702857       155.1826 
 1967   0.0000       5.707283       155.3031 
 1968   0.0000       5.711900       155.4287 
 1969   0.0000       5.713775       155.4797 
 1970   0.0000       5.733074       156.0049 
 1971   0.0000       5.735880       156.0812 
 1972   0.0000       5.744462       156.3148 
 1973   0.0000       5.746681       156.3752 
 1974   0.0000       5.756464       156.6414 
 1975   0.0000       5.762385       156.8025 
 1976   0.0000       5.772502       157.0778 
 1977   0.0000       5.781542       157.3238 
 1978   0.0000       5.784175       157.3954 
 1979   0.0000       5.792471       157.6212 
 1980   0.0000       5.805950       157.9879 
 1981   0.0000       5.812378       158.1628 
 1982   0.0000       5.817840       158.3115 
 1983   0.0000       5.826854       158.5568 
 1984   0.0000       5.858317       159.4129 
 1985   0.0000       5.874975       159.8662 
 1986   0.0000       5.881156       160.0344 
 1987   0.0000       5.904468       160.6687 
 1988   0.0000       5.909000       160.7921 
 1989   0.0000       5.914676       160.9465 
 1990   0.0000       5.922484       161.1590 
 1991   0.0000       5.930179       161.3684 
 1992   0.0000       5.938601       161.5976 
 1993   0.0000       5.951351       161.9445 
 1994   0.0000       5.962288       162.2421 
 1995   0.0000       5.969713       162.4441 
 1996   0.0000       5.982223       162.7846 
 1997   0.0000       5.983793       162.8273 
 1998   0.0000       5.992245       163.0573 
 1999   0.0000       5.995330       163.1412 
 2000   0.0000       5.999718       163.2606 
 2001   0.0000       6.001391       163.3061 
 2002   0.0000       6.006491       163.4449 
 2003   0.0000       6.015137       163.6802 
 2004   0.0000       6.016292       163.7116 
 2005   0.0000       6.021486       163.8530 
 2006   0.0000       6.024900       163.9459 
 2007   0.0000       6.029215       164.0633 
 2008   0.0000       6.032801       164.1609 
 2009   0.0000       6.036074       164.2499 
 2010   0.0000       6.040220       164.3627 
 2011   0.0000       6.046447       164.5322 
 2012   0.0000       6.056107       164.7950 
 2013   0.0000       6.056926       164.8173 
 2014   0.0000       6.064566       165.0252 
 2015   0.0000       6.068617       165.1355 
 2016   0.0000       6.074147       165.2859 
 2017   0.0000       6.081741       165.4926 
 2018   0.0000       6.083916       165.5518 
 2019   0.0000       6.088855       165.6862 
 2020   0.0000       6.094854       165.8494 
 2021   0.0000       6.097835       165.9305 
 2022   0.0000       6.100701       166.0085 
 2023   0.0000       6.103496       166.0846 
 2024   0.0000       6.108169       166.2117 
 2025   0.0000       6.113584       166.3591 
 2026   0.0000       6.121125       166.5643 
 2027   0.0000       6.122981       166.6148 
 2028   0.0000       6.130663       166.8238 
 2029   0.0000       6.135249       166.9486 
 2030   0.0000       6.137223       167.0023 
 2031   0.0000       6.143109       167.1625 
 2032   0.0000       6.145293       167.2219 
 2033   0.0000       6.150922       167.3751 
 2034   0.0000       6.152859       167.4278 
 2035   0.0000       6.158526       167.5820 
 2036   0.0000       6.167523       167.8268 
 2037   0.0000       6.174914       168.0280 
 2038   0.0000       6.179543       168.1539 
 2039   0.0000       6.187939       168.3824 
 2040   0.0000       6.192580       168.5087 
 2041   0.0000       6.199099       168.6861 
 2042   0.0000       6.205873       168.8704 
 2043   0.0000       6.207339       168.9103 
 2044   0.0000       6.218593       169.2165 
 2045   0.0000       6.226281       169.4257 
 2046   0.0000       6.228937       169.4980 
 2047   0.0000       6.232366       169.5913 
 2048   0.0000       6.254793       170.2016 
 2049   0.0000       6.263790       170.4464 
 2050   0.0000       6.270051       170.6168 
 2051   0.0000       6.273761       170.7177 
 2052   0.0000       6.283538       170.9838 
 2053   0.0000       6.289943       171.1580 
 2054   0.0000       6.292761       171.2347 
 2055   0.0000       6.298712       171.3967 
 2056   0.0000       6.300461       171.4443 
 2057   0.0000       6.306852       171.6182 
 2058   0.0000       6.310695       171.7227 
 2059   0.0000       6.319534       171.9633 
 2060   0.0000       6.322515       172.0444 
 2061   0.0000       6.327846       172.1895 
 2062   0.0000       6.343613       172.6185 
 2063   0.0000       6.349102       172.7678 
 2064   0.0000       6.354272       172.9085 
 2065   0.0000       6.362974       173.1453 
 2066   0.0000       6.366262       173.2348 
 2067   0.0000       6.370670       173.3548 
 2068   0.0000       6.376282       173.5075 
 2069   0.0000       6.380237       173.6151 
 2070   0.0000       6.382430       173.6748 
 2071   0.0000       6.397220       174.0772 
 2072   0.0000       6.405519       174.3030 
 2073   0.0000       6.408445       174.3827 
 2074   0.0000       6.414445       174.5459 
 2075   0.0000       6.417534       174.6300 
 2076   0.0000       6.418862       174.6661 
 2077   0.0000       6.430733       174.9892 
 2078   0.0000       6.434325       175.0869 
 2079   0.0000       6.437763       175.1804 
 2080   0.0000       6.439739       175.2342 
 2081   0.0000       6.444097       175.3528 
 2082   0.0000       6.460098       175.7882 
 2083   0.0000       6.470297       176.0657 
 2084   0.0000       6.475090       176.1962 
 2085   0.0000       6.484853       176.4618 
 2086   0.0000       6.510797       177.1678 
 2087   0.0000       6.513358       177.2375 
 2088   0.0000       6.515497       177.2957 
 2089   0.0000       6.521150       177.4495 
 2090   0.0000       6.529170       177.6678 
 2091   0.0000       6.531598       177.7338 
 2092   0.0000       6.545600       178.1148 
 2093   0.0000       6.549287       178.2152 
 2094   0.0000       6.557297       178.4331 
 2095   0.0000       6.562586       178.5770 
 2096   0.0000       6.566152       178.6741 
 2097   0.0000       6.569408       178.7627 
 2098   0.0000       6.570640       178.7962 
 2099   0.0000       6.580117       179.0541 
 2100   0.0000       6.582506       179.1191 
 2101   0.0000       6.586226       179.2203 
 2102   0.0000       6.591185       179.3553 
 2103   0.0000       6.593653       179.4224 
 2104   0.0000       6.595703       179.4782 
 2105   0.0000       6.598461       179.5533 
 2106   0.0000       6.599362       179.5778 
 2107   0.0000       6.601150       179.6264 
 2108   0.0000       6.603619       179.6936 
 2109   0.0000       6.609409       179.8512 
 2110   0.0000       6.611525       179.9088 
 2111   0.0000       6.614484       179.9893 
 2112   0.0000       6.615065       180.0051 
 2113   0.0000       6.616050       180.0319 
 2114   0.0000       6.619250       180.1189 
 2115   0.0000       6.623003       180.2211 
 2116   0.0000       6.624425       180.2598 
 2117   0.0000       6.627493       180.3432 
 2118   0.0000       6.629276       180.3918 
 2119   0.0000       6.634319       180.5290 
 2120   0.0000       6.635251       180.5543 
 2121   0.0000       6.636571       180.5903 
 2122   0.0000       6.638093       180.6317 
 2123   0.0000       6.640024       180.6842 
 2124   0.0000       6.643899       180.7897 
 2125   0.0000       6.646739       180.8670 
 2126   0.0000       6.648140       180.9051 
 2127   0.0000       6.649834       180.9512 
 2128   0.0000       6.651867       181.0065 
 2129   0.0000       6.654690       181.0833 
 2130   0.0000       6.656275       181.1265 
 2131   0.0000       6.657458       181.1586 
 2132   0.0000       6.658304       181.1817 
 2133   0.0000       6.662066       181.2840 
 2134   0.0000       6.664863       181.3602 
 2135   0.0000       6.666548       181.4060 
 2136   0.0000       6.668952       181.4714 
 2137   0.0000       6.672072       181.5563 
 2138   0.0000       6.676258       181.6702 
 2139   0.0000       6.677290       181.6983 
 2140   0.0000       6.680751       181.7925 
 2141   0.0000       6.681543       181.8140 
 2142   0.0000       6.683227       181.8599 
 2143   0.0000       6.686717       181.9548 
 2144   0.0000       6.687671       181.9808 
 2145   0.0000       6.690169       182.0488 
 2146   0.0000       6.692797       182.1203 
 2147   0.0000       6.693707       182.1450 
 2148   0.0000       6.694543       182.1678 
 2149   0.0000       6.699055       182.2906 
 2150   0.0000       6.700475       182.3292 
 2151   0.0000       6.703052       182.3993 
 2152   0.0000       6.704746       182.4454 
 2153   0.0000       6.706769       182.5005 
 2154   0.0000       6.710503       182.6021 
 2155   0.0000       6.713410       182.6812 
 2156   0.0000       6.715684       182.7430 
 2157   0.0000       6.717996       182.8060 
 2158   0.0000       6.719463       182.8459 
 2159   0.0000       6.721106       182.8906 
 2160   0.0000       6.722247       182.9216 
 2161   0.0000       6.724324       182.9781 
 2162   0.0000       6.727850       183.0741 
 2163   0.0000       6.729337       183.1146 
 2164   0.0000       6.730123       183.1360 
 2165   0.0000       6.734111       183.2445 
 2166   0.0000       6.737047       183.3244 
 2167   0.0000       6.739330       183.3865 
 2168   0.0000       6.743245       183.4930 
 2169   0.0000       6.746094       183.5705 
 2170   0.0000       6.747915       183.6201 
 2171   0.0000       6.750631       183.6940 
 2172   0.0000       6.752408       183.7424 
 2173   0.0000       6.753505       183.7722 
 2174   0.0000       6.755140       183.8167 
 2175   0.0000       6.756865       183.8636 
 2176   0.0000       6.759569       183.9372 
 2177   0.0000       6.760708       183.9682 
 2178   0.0000       6.765380       184.0954 
 2179   0.0000       6.767383       184.1498 
 2180   0.0000       6.769308       184.2022 
 2181   0.0000       6.772002       184.2755 
 2182   0.0000       6.773729       184.3225 
 2183   0.0000       6.776458       184.3968 
 2184   0.0000       6.779293       184.4739 
 2185   0.0000       6.781953       184.5463 
 2186   0.0000       6.782890       184.5718 
 2187   0.0000       6.787337       184.6928 
 2188   0.0000       6.788292       184.7188 
 2189   0.0000       6.789159       184.7424 
 2190   0.0000       6.790937       184.7908 
 2191   0.0000       6.792657       184.8376 
 2192   0.0000       6.796945       184.9543 
 2193   0.0000       6.800698       185.0564 
 2194   0.0000       6.804628       185.1633 
 2195   0.0000       6.808372       185.2652 
 2196   0.0000       6.809946       185.3081 
 2197   0.0000       6.811717       185.3562 
 2198   0.0000       6.814782       185.4397 
 2199   0.0000       6.815740       185.4657 
 2200   0.0000       6.816865       185.4963 
 2201   0.0000       6.820466       185.5943 
 2202   0.0000       6.823677       185.6817 
 2203   0.0000       6.825624       185.7347 
 2204   0.0000       6.827000       185.7721 
 2205   0.0000       6.831919       185.9060 
 2206   0.0000       6.835944       186.0155 
 2207   0.0000       6.839334       186.1077 
 2208   0.0000       6.840527       186.1402 
 2209   0.0000       6.843354       186.2171 
 2210   0.0000       6.845962       186.2881 
 2211   0.0000       6.847518       186.3304 
 2212   0.0000       6.853353       186.4892 
 2213   0.0000       6.854190       186.5120 
 2214   0.0000       6.856052       186.5627 
 2215   0.0000       6.859486       186.6561 
 2216   0.0000       6.862253       186.7314 
 2217   0.0000       6.864340       186.7882 
 2218   0.0000       6.865889       186.8303 
 2219   0.0000       6.867263       186.8677 
 2220   0.0000       6.869161       186.9194 
 2221   0.0000       6.871209       186.9751 
 2222   0.0000       6.879562       187.2024 
 2223   0.0000       6.883019       187.2965 
 2224   0.0000       6.885093       187.3529 
 2225   0.0000       6.886567       187.3930 
 2226   0.0000       6.889177       187.4640 
 2227   0.0000       6.897237       187.6834 
 2228   0.0000       6.901292       187.7937 
 2229   0.0000       6.902943       187.8386 
 2230   0.0000       6.906077       187.9239 
 2231   0.0000       6.907107       187.9519 
 2232   0.0000       6.914812       188.1616 
 2233   0.0000       6.917002       188.2212 
 2234   0.0000       6.919991       188.3025 
 2235   0.0000       6.921577       188.3457 
 2236   0.0000       6.925702       188.4579 
 2237   0.0000       6.927645       188.5108 
 2238   0.0000       6.932935       188.6548 
 2239   0.0000       6.934101       188.6865 
 2240   0.0000       6.942245       188.9081 
 2241   0.0000       6.945403       188.9940 
 2242   0.0000       6.947034       189.0384 
 2243   0.0000       6.949365       189.1018 
 2244   0.0000       6.954953       189.2539 
 2245   0.0000       6.959284       189.3717 
 2246   0.0000       6.963406       189.4839 
 2247   0.0000       6.968734       189.6289 
 2248   0.0000       6.972075       189.7198 
 2249   0.0000       6.977360       189.8636 
 2250   0.0000       6.979621       189.9252 
 2251   0.0000       6.984346       190.0537 
 2252   0.0000       6.988448       190.1653 
 2253   0.0000       6.993486       190.3024 
 2254   0.0000       7.001130       190.5104 
 2255   0.0000       7.012141       190.8101 
 2256   0.0000       7.014277       190.8682 
 2257   0.0000       7.018164       190.9740 
 2258   0.0000       7.022916       191.1033 
 2259   0.0000       7.025930       191.1853 
 2260   0.0000       7.034167       191.4094 
 2261   0.0000       7.043403       191.6607 
 2262   0.0000       7.048378       191.7961 
 2263   0.0000       7.056288       192.0114 
 2264   0.0000       7.063164       192.1985 
 2265   0.0000       7.067095       192.3054 
 2266   0.0000       7.069165       192.3618 
 2267   0.0000       7.073497       192.4796 
 2268   0.0000       7.092377       192.9934 
 2269   0.0000       7.094033       193.0385 
 2270   0.0000       7.103387       193.2930 
 2271   0.0000       7.109078       193.4479 
 2272   0.0000       7.115304       193.6173 
 2273   0.0000       7.119550       193.7328 
 2274   0.0000       7.128367       193.9727 
 2275   0.0000       7.133978       194.1254 
 2276   0.0000       7.143815       194.3931 
 2277   0.0000       7.154698       194.6892 
 2278   0.0000       7.172176       195.1648 
 2279   0.0000       7.183413       195.4706 
 2280   0.0000       7.199683       195.9133 
 2281   0.0000       7.205364       196.0679 
 2282   0.0000       7.213779       196.2969 
 2283   0.0000       7.222627       196.5377 
 2284   0.0000       7.226396       196.6402 
 2285   0.0000       7.246227       197.1799 
 2286   0.0000       7.251512       197.3237 
 2287   0.0000       7.258446       197.5124 
 2288   0.0000       7.263416       197.6476 
 2289   0.0000       7.266230       197.7242 
 2290   0.0000       7.272584       197.8971 
 2291   0.0000       7.277357       198.0269 
 2292   0.0000       7.280796       198.1205 
 2293   0.0000       7.288510       198.3304 
 2294   0.0000       7.301612       198.6870 
 2295   0.0000       7.307386       198.8441 
 2296   0.0000       7.318018       199.1334 
 2297   0.0000       7.323351       199.2785 
 2298   0.0000       7.328581       199.4208 
 2299   0.0000       7.330364       199.4693 
 2300   0.0000       7.337924       199.6751 
 2301   0.0000       7.346041       199.8959 
 2302   0.0000       7.349869       200.0001 
 2303   0.0000       7.354404       200.1235 
 2304   0.0000       7.355711       200.1591 
 2305   0.0000       7.362740       200.3503 
 2306   0.0000       7.369136       200.5244 
 2307   0.0000       7.371975       200.6016 
 2308   0.0000       7.378327       200.7745 
 2309   0.0000       7.381122       200.8505 
 2310   0.0000       7.384945       200.9546 
 2311   0.0000       7.390984       201.1189 
 2312   0.0000       7.396445       201.2675 
 2313   0.0000       7.399679       201.3555 
 2314   0.0000       7.402778       201.4398 
 2315   0.0000       7.406560       201.5427 
 2316   0.0000       7.412802       201.7126 
 2317   0.0000       7.415186       201.7775 
 2318   0.0000       7.421010       201.9359 
 2319   0.0000       7.421809       201.9577 
 2320   0.0000       7.429384       202.1638 
 2321   0.0000       7.434654       202.3072 
 2322   0.0000       7.435193       202.3219 
 2323   0.0000       7.441536       202.4945 
 2324   0.0000       7.449983       202.7244 
 2325   0.0000       7.458429       202.9542 
 2326   0.0000       7.461978       203.0507 
 2327   0.0000       7.465458       203.1454 
 2328   0.0000       7.470541       203.2837 
 2329   0.0000       7.471858       203.3196 
 2330   0.0000       7.479586       203.5299 
 2331   0.0000       7.481730       203.5882 
 2332   0.0000       7.498694       204.0498 
 2333   0.0000       7.500332       204.0944 
 2334   0.0000       7.508609       204.3196 
 2335   0.0000       7.510794       204.3791 
 2336   0.0000       7.514760       204.4870 
 2337   0.0000       7.526346       204.8023 
 2338   0.0000       7.541906       205.2257 
 2339   0.0000       7.555688       205.6007 
 2340   0.0000       7.568073       205.9377 
 2341   0.0000       7.578298       206.2160 
 2342   0.0000       7.584461       206.3837 
 2343   0.0000       7.590628       206.5515 
 2344   0.0000       7.604090       206.9178 
 2345   0.0000       7.611060       207.1075 
 2346   0.0000       7.618674       207.3147 
 2347   0.0000       7.635412       207.7701 
 2348   0.0000       7.668076       208.6590 
 2349   0.0000       7.684448       209.1045 
 2350   0.0000       7.692731       209.3299 
 2351   0.0000       7.737774       210.5555 
 2352   0.0000       8.032514       218.5758 
 2353   0.0000       8.051729       219.0987 
 2354   0.0000       8.063915       219.4303 
 2355   0.0000       8.098965       220.3840 
 2356   0.0000       8.126887       221.1438 
 2357   0.0000       8.137604       221.4355 
 2358   0.0000       8.156570       221.9515 
 2359   0.0000       8.168513       222.2765 
 2360   0.0000       8.177175       222.5123 
 2361   0.0000       8.181194       222.6216 
 2362   0.0000       8.195255       223.0042 
 2363   0.0000       8.200227       223.1395 
 2364   0.0000       8.206579       223.3124 
 2365   0.0000       8.208788       223.3725 
 2366   0.0000       8.216824       223.5911 
 2367   0.0000       8.227916       223.8930 
 2368   0.0000       8.238666       224.1855 
 2369   0.0000       8.242463       224.2888 
 2370   0.0000       8.246031       224.3859 
 2371   0.0000       8.251699       224.5401 
 2372   0.0000       8.268873       225.0075 
 2373   0.0000       8.278347       225.2653 
 2374   0.0000       8.286704       225.4927 
 2375   0.0000       8.294700       225.7103 
 2376   0.0000       8.304741       225.9835 
 2377   0.0000       8.323512       226.4943 
 2378   0.0000       8.365918       227.6482 
 2379   0.0000       8.444677       229.7913 
 2380   0.0000       8.465837       230.3671 
 2381   0.0000      12.988585       353.4374 
 2382   0.0000      12.994205       353.5903 
 2383   0.0000      13.113164       356.8273 
 2384   0.0000      13.195262       359.0613 
 2385   0.0000      13.261194       360.8554 
 2386   0.0000      13.281066       361.3962 
 2387   0.0000      13.368712       363.7811 
 2388   0.0000      13.448583       365.9545 
 2389   0.0000      13.552533       368.7832 
 2390   0.0000      13.597892       370.0175 
 2391   0.0000      13.612170       370.4060 
 2392   0.0000      13.703438       372.8895 
 2393   0.0000      13.784523       375.0959 
 2394   0.0000      13.796934       375.4336 
 2395   0.0000      13.888359       377.9215 
 2396   0.0000      13.917311       378.7093 
 2397   0.0000      14.120800       384.2465 
 2398   0.0000      14.144470       384.8906 
 2399   0.0000      14.336142       390.1063 
 2400   0.0000      14.408203       392.0671 
 2401   0.0000      14.549378       395.9087 
 2402   0.0000      14.569310       396.4511 
 2403   0.0000      14.699827       400.0026 
 2404   0.0000      14.973592       407.4522 
 2405   0.0000      15.006187       408.3391 
 2406   0.0000      15.081637       410.3922 
 2407   0.0000      15.105472       411.0408 
 2408   0.0000      15.244811       414.8324 
 2409   0.0000      15.367702       418.1764 
 2410   0.0000      15.828482       430.7149 
 2411   0.0000      16.180895       440.3045 
 2412   0.0000      16.422016       446.8658 
 2413   0.0000      16.690614       454.1747 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :    0.108958
   1 H :    0.200968
   2 H :    0.262851
   3 C :   -0.495718
   4 H :    0.152025
   5 H :    0.204721
   6 C :   -0.467048
   7 H :    0.272275
   8 H :    0.153897
   9 C :    0.000172
  10 H :    0.159889
  11 H :    0.225735
  12 O :   -0.615513
  13 H :    0.230795
  14 O :   -0.733499
  15 H :    0.302795
  16 O :   -0.585028
  17 H :    0.267563
  18 H :    0.291610
  19 O :   -0.500480
  20 H :    0.212067
  21 H :    0.284922
  22 O :   -0.450532
  23 H :    0.188396
  24 H :    0.264046
  25 O :   -0.554528
  26 H :    0.233309
  27 H :    0.329427
  28 O :   -0.538259
  29 H :    0.293899
  30 H :    0.242192
  31 O :   -0.521345
  32 H :    0.247230
  33 H :    0.307367
  34 O :   -0.534782
  35 H :    0.295668
  36 H :    0.242387
  37 O :   -0.509600
  38 H :    0.237930
  39 H :    0.304692
  40 O :   -0.518136
  41 H :    0.281673
  42 H :    0.243629
  43 O :   -0.503947
  44 H :    0.229475
  45 H :    0.265274
  46 O :   -0.486591
  47 H :    0.203771
  48 H :    0.297198
  49 O :   -0.671637
  50 H :    0.355840
  51 H :    0.298813
  52 O :   -0.676844
  53 H :    0.311997
  54 H :    0.345821
  55 O :   -0.664953
  56 H :    0.291684
  57 H :    0.322410
  58 O :   -0.462227
  59 H :    0.291930
  60 H :    0.198321
  61 O :   -0.616107
  62 H :    0.282744
  63 H :    0.357432
  64 O :   -0.564606
  65 H :    0.360337
  66 H :    0.232925
  67 O :   -0.616864
  68 H :    0.309472
  69 H :    0.304896
  70 O :   -0.515877
  71 H :    0.262931
  72 H :    0.277982
  73 O :   -0.547986
  74 H :    0.286025
  75 H :    0.250038
  76 O :   -0.505835
  77 H :    0.210826
  78 H :    0.291868
  79 O :   -0.644407
  80 H :    0.324636
  81 H :    0.285403
  82 O :   -0.623256
  83 H :    0.281101
  84 H :    0.317701
  85 O :   -0.648631
  86 H :    0.333519
  87 H :    0.355031
  88 O :   -0.498402
  89 H :    0.313156
  90 H :    0.217756
  91 O :   -0.550822
  92 H :    0.249686
  93 H :    0.307046
  94 O :   -0.783429
  95 H :    0.373462
  96 H :    0.365291
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.617334
   1 H :    0.154344
   2 H :    0.151795
   3 C :   -0.358388
   4 H :    0.179556
   5 H :    0.156930
   6 C :   -0.370992
   7 H :    0.139731
   8 H :    0.193621
   9 C :   -0.596101
  10 H :    0.189256
  11 H :    0.165896
  12 O :    0.295586
  13 H :   -0.015979
  14 O :    0.299797
  15 H :   -0.066420
  16 O :    0.278820
  17 H :   -0.193856
  18 H :   -0.144058
  19 O :    0.300162
  20 H :   -0.105443
  21 H :   -0.167838
  22 O :    0.298995
  23 H :   -0.113057
  24 H :   -0.158306
  25 O :    0.303936
  26 H :   -0.067843
  27 H :   -0.158993
  28 O :    0.325058
  29 H :   -0.115065
  30 H :   -0.138212
  31 O :    0.322958
  32 H :   -0.162445
  33 H :   -0.117146
  34 O :    0.198911
  35 H :   -0.063837
  36 H :   -0.107219
  37 O :    0.212713
  38 H :   -0.139050
  39 H :   -0.021850
  40 O :    0.187238
  41 H :   -0.085049
  42 H :   -0.084939
  43 O :    0.240323
  44 H :   -0.134705
  45 H :   -0.145150
  46 O :    0.313659
  47 H :   -0.221786
  48 H :   -0.046705
  49 O :    0.144515
  50 H :   -0.168624
  51 H :   -0.080124
  52 O :    0.151314
  53 H :   -0.098995
  54 H :   -0.122903
  55 O :    0.121841
  56 H :   -0.100134
  57 H :   -0.173790
  58 O :    0.283524
  59 H :   -0.085651
  60 H :   -0.126517
  61 O :    0.281902
  62 H :   -0.116012
  63 H :   -0.036561
  64 O :    0.281978
  65 H :   -0.051014
  66 H :   -0.151292
  67 O :    0.147719
  68 H :   -0.074627
  69 H :   -0.108067
  70 O :    0.254552
  71 H :   -0.099151
  72 H :   -0.107474
  73 O :    0.250981
  74 H :   -0.139874
  75 H :   -0.174909
  76 O :    0.291353
  77 H :   -0.147537
  78 H :   -0.127678
  79 O :    0.144713
  80 H :   -0.173060
  81 H :   -0.093002
  82 O :    0.187660
  83 H :   -0.154412
  84 H :   -0.072601
  85 O :    0.180927
  86 H :   -0.165409
  87 H :    0.013444
  88 O :    0.287868
  89 H :   -0.055595
  90 H :   -0.105994
  91 O :    0.182452
  92 H :   -0.106223
  93 H :   -0.081413
  94 O :    0.096785
  95 H :   -0.145505
  96 H :   -0.050900
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.595006  s :     2.595006
      pz      :     0.796547  p :     2.534981
      px      :     0.886073
      py      :     0.852361
      dz2     :     0.236129  d :     1.023391
      dxz     :     0.221509
      dyz     :     0.209982
      dx2y2   :     0.164160
      dxy     :     0.191613
      f0      :     0.088396  f :     0.463956
      f+1     :     0.073421
      f-1     :     0.068396
      f+2     :     0.077636
      f-2     :     0.087613
      f+3     :     0.030927
      f-3     :     0.037567
  1 H s       :     0.672418  s :     0.672418
      pz      :     0.031519  p :     0.148083
      px      :     0.042770
      py      :     0.073795
      dz2     :     0.002605  d :     0.025156
      dxz     :     0.002208
      dyz     :     0.005931
      dx2y2   :     0.006626
      dxy     :     0.007787
  2 H s       :     0.633048  s :     0.633048
      pz      :     0.031471  p :     0.191923
      px      :     0.102800
      py      :     0.057651
      dz2     :     0.002907  d :     0.023235
      dxz     :     0.005163
      dyz     :     0.002468
      dx2y2   :     0.006747
      dxy     :     0.005949
  3 C s       :     2.571463  s :     2.571463
      pz      :     0.869237  p :     2.598386
      px      :     0.872849
      py      :     0.856300
      dz2     :     0.200503  d :     0.837282
      dxz     :     0.198633
      dyz     :     0.159460
      dx2y2   :     0.175574
      dxy     :     0.103113
      f0      :     0.085240  f :     0.351256
      f+1     :     0.056487
      f-1     :     0.040693
      f+2     :     0.058414
      f-2     :     0.054506
      f+3     :     0.021605
      f-3     :     0.034311
  4 H s       :     0.644806  s :     0.644806
      pz      :     0.039470  p :     0.147608
      px      :     0.040567
      py      :     0.067572
      dz2     :     0.002971  d :     0.028030
      dxz     :     0.001628
      dyz     :     0.008401
      dx2y2   :     0.006879
      dxy     :     0.008151
  5 H s       :     0.654512  s :     0.654512
      pz      :     0.040029  p :     0.157622
      px      :     0.068780
      py      :     0.048813
      dz2     :     0.003586  d :     0.030936
      dxz     :     0.008508
      dyz     :     0.001679
      dx2y2   :     0.009248
      dxy     :     0.007916
  6 C s       :     2.583410  s :     2.583410
      pz      :     0.874419  p :     2.610038
      px      :     0.852581
      py      :     0.883038
      dz2     :     0.163402  d :     0.837608
      dxz     :     0.142446
      dyz     :     0.183840
      dx2y2   :     0.204843
      dxy     :     0.143078
      f0      :     0.054831  f :     0.339936
      f+1     :     0.039604
      f-1     :     0.043804
      f+2     :     0.057505
      f-2     :     0.042198
      f+3     :     0.057453
      f-3     :     0.044541
  7 H s       :     0.658679  s :     0.658679
      pz      :     0.063800  p :     0.169341
      px      :     0.053602
      py      :     0.051939
      dz2     :     0.008975  d :     0.032249
      dxz     :     0.007115
      dyz     :     0.006828
      dx2y2   :     0.005649
      dxy     :     0.003681
  8 H s       :     0.654084  s :     0.654084
      pz      :     0.031982  p :     0.128668
      px      :     0.064805
      py      :     0.031881
      dz2     :     0.002549  d :     0.023627
      dxz     :     0.007234
      dyz     :     0.000464
      dx2y2   :     0.006830
      dxy     :     0.006550
  9 C s       :     2.605472  s :     2.605472
      pz      :     0.736648  p :     2.527264
      px      :     0.891206
      py      :     0.899410
      dz2     :     0.199522  d :     0.999408
      dxz     :     0.201524
      dyz     :     0.263231
      dx2y2   :     0.173018
      dxy     :     0.162114
      f0      :     0.113606  f :     0.463957
      f+1     :     0.054617
      f-1     :     0.075254
      f+2     :     0.066489
      f-2     :     0.063158
      f+3     :     0.039483
      f-3     :     0.051350
 10 H s       :     0.658390  s :     0.658390
      pz      :     0.036949  p :     0.130014
      px      :     0.052596
      py      :     0.040469
      dz2     :     0.003381  d :     0.022339
      dxz     :     0.005283
      dyz     :     0.003163
      dx2y2   :     0.005950
      dxy     :     0.004563
 11 H s       :     0.671608  s :     0.671608
      pz      :     0.037374  p :     0.137529
      px      :     0.066490
      py      :     0.033665
      dz2     :     0.003574  d :     0.024967
      dxz     :     0.006880
      dyz     :     0.001725
      dx2y2   :     0.006624
      dxy     :     0.006164
 12 O s       :     3.119379  s :     3.119379
      pz      :     1.353345  p :     4.171749
      px      :     1.344524
      py      :     1.473880
      dz2     :     0.088071  d :     0.337838
      dxz     :     0.108180
      dyz     :     0.072230
      dx2y2   :     0.039687
      dxy     :     0.029669
      f0      :     0.016193  f :     0.075450
      f+1     :     0.022740
      f-1     :     0.011248
      f+2     :     0.010932
      f-2     :     0.007602
      f+3     :     0.001639
      f-3     :     0.005096
 13 H s       :     0.566577  s :     0.566577
      pz      :     0.080559  p :     0.352791
      px      :     0.172071
      py      :     0.100162
      dz2     :     0.010285  d :     0.096611
      dxz     :     0.023013
      dyz     :     0.004816
      dx2y2   :     0.029156
      dxy     :     0.029340
 14 O s       :     3.104266  s :     3.104266
      pz      :     1.371669  p :     4.170974
      px      :     1.412010
      py      :     1.387296
      dz2     :     0.078142  d :     0.350109
      dxz     :     0.084258
      dyz     :     0.069164
      dx2y2   :     0.070747
      dxy     :     0.047797
      f0      :     0.012057  f :     0.074854
      f+1     :     0.007601
      f-1     :     0.014455
      f+2     :     0.014503
      f-2     :     0.011918
      f+3     :     0.005726
      f-3     :     0.008593
 15 H s       :     0.562938  s :     0.562938
      pz      :     0.127665  p :     0.406668
      px      :     0.153374
      py      :     0.125629
      dz2     :     0.019378  d :     0.096814
      dxz     :     0.018452
      dyz     :     0.017188
      dx2y2   :     0.021349
      dxy     :     0.020447
 16 O s       :     3.179917  s :     3.179917
      pz      :     1.542598  p :     4.398533
      px      :     1.442754
      py      :     1.413181
      dz2     :     0.013251  d :     0.123085
      dxz     :     0.027515
      dyz     :     0.032178
      dx2y2   :     0.027694
      dxy     :     0.022447
      f0      :     0.002065  f :     0.019645
      f+1     :     0.001986
      f-1     :     0.001609
      f+2     :     0.005387
      f-2     :     0.003271
      f+3     :     0.000996
      f-3     :     0.004332
 17 H s       :     0.617642  s :     0.617642
      pz      :     0.158112  p :     0.469415
      px      :     0.100607
      py      :     0.210696
      dz2     :     0.022881  d :     0.106799
      dxz     :     0.009153
      dyz     :     0.029193
      dx2y2   :     0.021603
      dxy     :     0.023969
 18 H s       :     0.587378  s :     0.587378
      pz      :     0.118261  p :     0.463699
      px      :     0.241515
      py      :     0.103922
      dz2     :     0.010966  d :     0.092981
      dxz     :     0.024894
      dyz     :     0.007600
      dx2y2   :     0.028091
      dxy     :     0.021430
 19 O s       :     3.169884  s :     3.169884
      pz      :     1.470441  p :     4.369658
      px      :     1.563903
      py      :     1.335315
      dz2     :     0.031794  d :     0.138106
      dxz     :     0.028059
      dyz     :     0.024532
      dx2y2   :     0.045545
      dxy     :     0.008177
      f0      :     0.004664  f :     0.022190
      f+1     :     0.001271
      f-1     :     0.006240
      f+2     :     0.004134
      f-2     :     0.000964
      f+3     :     0.001596
      f-3     :     0.003320
 20 H s       :     0.610054  s :     0.610054
      pz      :     0.109690  p :     0.396023
      px      :     0.110261
      py      :     0.176071
      dz2     :     0.008924  d :     0.099365
      dxz     :     0.002572
      dyz     :     0.032474
      dx2y2   :     0.022993
      dxy     :     0.032402
 21 H s       :     0.608890  s :     0.608890
      pz      :     0.229487  p :     0.453497
      px      :     0.121481
      py      :     0.102529
      dz2     :     0.036488  d :     0.105451
      dxz     :     0.030576
      dyz     :     0.023746
      dx2y2   :     0.007573
      dxy     :     0.007069
 22 O s       :     3.149284  s :     3.149284
      pz      :     1.501777  p :     4.416487
      px      :     1.643781
      py      :     1.270928
      dz2     :     0.018885  d :     0.117546
      dxz     :     0.012186
      dyz     :     0.044224
      dx2y2   :     0.028858
      dxy     :     0.013393
      f0      :     0.001769  f :     0.017689
      f+1     :     0.000471
      f-1     :     0.005343
      f+2     :     0.002814
      f-2     :     0.001486
      f+3     :     0.002368
      f-3     :     0.003438
 23 H s       :     0.635661  s :     0.635661
      pz      :     0.100552  p :     0.376454
      px      :     0.116864
      py      :     0.159038
      dz2     :     0.008202  d :     0.100942
      dxz     :     0.001400
      dyz     :     0.032250
      dx2y2   :     0.023648
      dxy     :     0.035442
 24 H s       :     0.617523  s :     0.617523
      pz      :     0.197102  p :     0.435970
      px      :     0.122320
      py      :     0.116547
      dz2     :     0.030279  d :     0.104814
      dxz     :     0.024188
      dyz     :     0.024116
      dx2y2   :     0.011246
      dxy     :     0.014984
 25 O s       :     3.172759  s :     3.172759
      pz      :     1.544121  p :     4.390753
      px      :     1.440973
      py      :     1.405659
      dz2     :     0.009477  d :     0.111991
      dxz     :     0.029875
      dyz     :     0.014452
      dx2y2   :     0.046090
      dxy     :     0.012097
      f0      :     0.002451  f :     0.020561
      f+1     :     0.001582
      f-1     :     0.001384
      f+2     :     0.006571
      f-2     :     0.000415
      f+3     :     0.004403
      f-3     :     0.003755
 26 H s       :     0.620132  s :     0.620132
      pz      :     0.100377  p :     0.353236
      px      :     0.085899
      py      :     0.166960
      dz2     :     0.011817  d :     0.094475
      dxz     :     0.004346
      dyz     :     0.026947
      dx2y2   :     0.027311
      dxy     :     0.024054
 27 H s       :     0.611101  s :     0.611101
      pz      :     0.143600  p :     0.444545
      px      :     0.208933
      py      :     0.092012
      dz2     :     0.023015  d :     0.103348
      dxz     :     0.027632
      dyz     :     0.008907
      dx2y2   :     0.021049
      dxy     :     0.022745
 28 O s       :     3.153878  s :     3.153878
      pz      :     1.522072  p :     4.399712
      px      :     1.302645
      py      :     1.574995
      dz2     :     0.006678  d :     0.100875
      dxz     :     0.036243
      dyz     :     0.023129
      dx2y2   :     0.020247
      dxy     :     0.014578
      f0      :     0.002798  f :     0.020477
      f+1     :     0.002272
      f-1     :     0.001190
      f+2     :     0.005248
      f-2     :     0.005180
      f+3     :     0.002856
      f-3     :     0.000933
 29 H s       :     0.607103  s :     0.607103
      pz      :     0.132395  p :     0.408918
      px      :     0.169523
      py      :     0.107000
      dz2     :     0.014488  d :     0.099045
      dxz     :     0.030197
      dyz     :     0.006663
      dx2y2   :     0.019830
      dxy     :     0.027866
 30 H s       :     0.625301  s :     0.625301
      pz      :     0.155061  p :     0.410761
      px      :     0.120495
      py      :     0.135205
      dz2     :     0.023080  d :     0.102151
      dxz     :     0.022474
      dyz     :     0.017881
      dx2y2   :     0.020641
      dxy     :     0.018074
 31 O s       :     3.157029  s :     3.157029
      pz      :     1.522944  p :     4.389981
      px      :     1.414615
      py      :     1.452421
      dz2     :     0.010610  d :     0.107437
      dxz     :     0.015887
      dyz     :     0.026913
      dx2y2   :     0.030073
      dxy     :     0.023954
      f0      :     0.002467  f :     0.022594
      f+1     :     0.001146
      f-1     :     0.002349
      f+2     :     0.006088
      f-2     :     0.001721
      f+3     :     0.006341
      f-3     :     0.002483
 32 H s       :     0.623746  s :     0.623746
      pz      :     0.158925  p :     0.434307
      px      :     0.095040
      py      :     0.180342
      dz2     :     0.027232  d :     0.104392
      dxz     :     0.013069
      dyz     :     0.025738
      dx2y2   :     0.019259
      dxy     :     0.019095
 33 H s       :     0.609559  s :     0.609559
      pz      :     0.107790  p :     0.411334
      px      :     0.209234
      py      :     0.094310
      dz2     :     0.014775  d :     0.096253
      dxz     :     0.027200
      dyz     :     0.004402
      dx2y2   :     0.024051
      dxy     :     0.025824
 34 O s       :     3.220478  s :     3.220478
      pz      :     1.634960  p :     4.463077
      px      :     1.535011
      py      :     1.293106
      dz2     :     0.020201  d :     0.098461
      dxz     :     0.012076
      dyz     :     0.012008
      dx2y2   :     0.015926
      dxy     :     0.038251
      f0      :     0.001873  f :     0.019073
      f+1     :     0.001388
      f-1     :     0.001674
      f+2     :     0.001023
      f-2     :     0.002899
      f+3     :     0.006991
      f-3     :     0.003225
 35 H s       :     0.604345  s :     0.604345
      pz      :     0.109373  p :     0.369599
      px      :     0.121284
      py      :     0.138942
      dz2     :     0.009896  d :     0.089892
      dxz     :     0.007461
      dyz     :     0.024037
      dx2y2   :     0.021312
      dxy     :     0.027186
 36 H s       :     0.624114  s :     0.624114
      pz      :     0.116673  p :     0.385957
      px      :     0.158040
      py      :     0.111245
      dz2     :     0.011080  d :     0.097147
      dxz     :     0.015769
      dyz     :     0.018525
      dx2y2   :     0.027423
      dxy     :     0.024351
 37 O s       :     3.208499  s :     3.208499
      pz      :     1.512997  p :     4.488188
      px      :     1.396254
      py      :     1.578937
      dz2     :     0.019419  d :     0.074383
      dxz     :     0.020607
      dyz     :     0.005312
      dx2y2   :     0.005780
      dxy     :     0.023265
      f0      :     0.002417  f :     0.016216
      f+1     :     0.005731
      f-1     :     0.001222
      f+2     :     0.001002
      f-2     :     0.001640
      f+3     :     0.001243
      f-3     :     0.002961
 38 H s       :     0.637350  s :     0.637350
      pz      :     0.176673  p :     0.395640
      px      :     0.108640
      py      :     0.110327
      dz2     :     0.034995  d :     0.106060
      dxz     :     0.025761
      dyz     :     0.026530
      dx2y2   :     0.008597
      dxy     :     0.010177
 39 H s       :     0.606054  s :     0.606054
      pz      :     0.080820  p :     0.329956
      px      :     0.131099
      py      :     0.118036
      dz2     :     0.007461  d :     0.085840
      dxz     :     0.018625
      dyz     :     0.007995
      dx2y2   :     0.027581
      dxy     :     0.024179
 40 O s       :     3.219765  s :     3.219765
      pz      :     1.479349  p :     4.483429
      px      :     1.419247
      py      :     1.584832
      dz2     :     0.013383  d :     0.090014
      dxz     :     0.020636
      dyz     :     0.023682
      dx2y2   :     0.024511
      dxy     :     0.007802
      f0      :     0.001163  f :     0.019554
      f+1     :     0.003232
      f-1     :     0.003768
      f+2     :     0.005108
      f-2     :     0.000946
      f+3     :     0.004164
      f-3     :     0.001174
 41 H s       :     0.621524  s :     0.621524
      pz      :     0.145035  p :     0.366890
      px      :     0.086740
      py      :     0.135115
      dz2     :     0.030205  d :     0.096636
      dxz     :     0.017685
      dyz     :     0.025356
      dx2y2   :     0.012217
      dxy     :     0.011173
 42 H s       :     0.606202  s :     0.606202
      pz      :     0.101509  p :     0.383884
      px      :     0.184237
      py      :     0.098138
      dz2     :     0.012962  d :     0.094852
      dxz     :     0.025685
      dyz     :     0.002586
      dx2y2   :     0.026110
      dxy     :     0.027510
 43 O s       :     3.193897  s :     3.193897
      pz      :     1.500629  p :     4.479432
      px      :     1.343842
      py      :     1.634962
      dz2     :     0.022072  d :     0.068910
      dxz     :     0.018767
      dyz     :     0.003855
      dx2y2   :     0.015273
      dxy     :     0.008942
      f0      :     0.002010  f :     0.017438
      f+1     :     0.005907
      f-1     :     0.001936
      f+2     :     0.001086
      f-2     :     0.002361
      f+3     :     0.000837
      f-3     :     0.003301
 44 H s       :     0.621413  s :     0.621413
      pz      :     0.195696  p :     0.412991
      px      :     0.097321
      py      :     0.119974
      dz2     :     0.033899  d :     0.100301
      dxz     :     0.021397
      dyz     :     0.026788
      dx2y2   :     0.008712
      dxy     :     0.009506
 45 H s       :     0.633017  s :     0.633017
      pz      :     0.111619  p :     0.404397
      px      :     0.159092
      py      :     0.133687
      dz2     :     0.008527  d :     0.107736
      dxz     :     0.032899
      dyz     :     0.004089
      dx2y2   :     0.028439
      dxy     :     0.033783
 46 O s       :     3.156130  s :     3.156130
      pz      :     1.530920  p :     4.424277
      px      :     1.617876
      py      :     1.275480
      dz2     :     0.013399  d :     0.088121
      dxz     :     0.005721
      dyz     :     0.034082
      dx2y2   :     0.026127
      dxy     :     0.008792
      f0      :     0.002351  f :     0.017812
      f+1     :     0.000347
      f-1     :     0.005477
      f+2     :     0.005405
      f-2     :     0.000492
      f+3     :     0.001323
      f-3     :     0.002417
 47 H s       :     0.641667  s :     0.641667
      pz      :     0.181741  p :     0.458111
      px      :     0.140465
      py      :     0.135905
      dz2     :     0.033569  d :     0.122008
      dxz     :     0.025084
      dyz     :     0.026550
      dx2y2   :     0.014896
      dxy     :     0.021909
 48 H s       :     0.606685  s :     0.606685
      pz      :     0.110767  p :     0.347762
      px      :     0.103957
      py      :     0.133038
      dz2     :     0.011632  d :     0.092258
      dxz     :     0.005714
      dyz     :     0.028952
      dx2y2   :     0.018938
      dxy     :     0.027023
 49 O s       :     3.222840  s :     3.222840
      pz      :     1.369448  p :     4.526727
      px      :     1.603090
      py      :     1.554189
      dz2     :     0.015484  d :     0.088019
      dxz     :     0.023571
      dyz     :     0.031025
      dx2y2   :     0.003515
      dxy     :     0.014423
      f0      :     0.002351  f :     0.017900
      f+1     :     0.000921
      f-1     :     0.005069
      f+2     :     0.002365
      f-2     :     0.004859
      f+3     :     0.001561
      f-3     :     0.000774
 50 H s       :     0.565283  s :     0.565283
      pz      :     0.170656  p :     0.504920
      px      :     0.179696
      py      :     0.154568
      dz2     :     0.020074  d :     0.098420
      dxz     :     0.018169
      dyz     :     0.019616
      dx2y2   :     0.021353
      dxy     :     0.019208
 51 H s       :     0.625870  s :     0.625870
      pz      :     0.136968  p :     0.360879
      px      :     0.102105
      py      :     0.121806
      dz2     :     0.027513  d :     0.093375
      dxz     :     0.021849
      dyz     :     0.027153
      dx2y2   :     0.007868
      dxy     :     0.008993
 52 O s       :     3.237527  s :     3.237527
      pz      :     1.517026  p :     4.501389
      px      :     1.421977
      py      :     1.562386
      dz2     :     0.008979  d :     0.090616
      dxz     :     0.027817
      dyz     :     0.026126
      dx2y2   :     0.013316
      dxy     :     0.014377
      f0      :     0.002617  f :     0.019154
      f+1     :     0.002138
      f-1     :     0.003000
      f+2     :     0.004017
      f-2     :     0.004380
      f+3     :     0.002221
      f-3     :     0.000781
 53 H s       :     0.600869  s :     0.600869
      pz      :     0.158086  p :     0.409573
      px      :     0.098846
      py      :     0.152642
      dz2     :     0.022657  d :     0.088553
      dxz     :     0.015470
      dyz     :     0.021777
      dx2y2   :     0.016740
      dxy     :     0.011909
 54 H s       :     0.595512  s :     0.595512
      pz      :     0.137975  p :     0.437589
      px      :     0.198507
      py      :     0.101107
      dz2     :     0.013086  d :     0.089802
      dxz     :     0.026344
      dyz     :     0.008074
      dx2y2   :     0.021630
      dxy     :     0.020668
 55 O s       :     3.227262  s :     3.227262
      pz      :     1.562651  p :     4.560424
      px      :     1.615890
      py      :     1.381882
      dz2     :     0.006962  d :     0.074058
      dxz     :     0.007424
      dyz     :     0.029761
      dx2y2   :     0.008184
      dxy     :     0.021728
      f0      :     0.002044  f :     0.016415
      f+1     :     0.000445
      f-1     :     0.004228
      f+2     :     0.002781
      f-2     :     0.003626
      f+3     :     0.001409
      f-3     :     0.001882
 56 H s       :     0.629902  s :     0.629902
      pz      :     0.150283  p :     0.373873
      px      :     0.104581
      py      :     0.119009
      dz2     :     0.025495  d :     0.096359
      dxz     :     0.016139
      dyz     :     0.024981
      dx2y2   :     0.013678
      dxy     :     0.016065
 57 H s       :     0.589718  s :     0.589718
      pz      :     0.125912  p :     0.490456
      px      :     0.174781
      py      :     0.189763
      dz2     :     0.011665  d :     0.093616
      dxz     :     0.013664
      dyz     :     0.020709
      dx2y2   :     0.025955
      dxy     :     0.021623
 58 O s       :     3.179403  s :     3.179403
      pz      :     1.553713  p :     4.431684
      px      :     1.370716
      py      :     1.507255
      dz2     :     0.009282  d :     0.086914
      dxz     :     0.013901
      dyz     :     0.015094
      dx2y2   :     0.014601
      dxy     :     0.034035
      f0      :     0.001387  f :     0.018476
      f+1     :     0.002132
      f-1     :     0.001557
      f+2     :     0.000691
      f-2     :     0.004828
      f+3     :     0.002568
      f-3     :     0.005313
 59 H s       :     0.614207  s :     0.614207
      pz      :     0.133378  p :     0.372155
      px      :     0.110063
      py      :     0.128714
      dz2     :     0.024702  d :     0.099289
      dxz     :     0.017677
      dyz     :     0.018771
      dx2y2   :     0.018257
      dxy     :     0.019882
 60 H s       :     0.635548  s :     0.635548
      pz      :     0.110066  p :     0.387373
      px      :     0.132682
      py      :     0.144625
      dz2     :     0.011377  d :     0.103596
      dxz     :     0.020824
      dyz     :     0.013817
      dx2y2   :     0.030361
      dxy     :     0.027217
 61 O s       :     3.176279  s :     3.176279
      pz      :     1.329676  p :     4.410356
      px      :     1.615591
      py      :     1.465089
      dz2     :     0.027592  d :     0.110999
      dxz     :     0.009732
      dyz     :     0.032000
      dx2y2   :     0.017612
      dxy     :     0.024062
      f0      :     0.003838  f :     0.020464
      f+1     :     0.002969
      f-1     :     0.003437
      f+2     :     0.004736
      f-2     :     0.001129
      f+3     :     0.001095
      f-3     :     0.003261
 62 H s       :     0.623065  s :     0.623065
      pz      :     0.156647  p :     0.387653
      px      :     0.124210
      py      :     0.106796
      dz2     :     0.031591  d :     0.105294
      dxz     :     0.032270
      dyz     :     0.031173
      dx2y2   :     0.005001
      dxy     :     0.005260
 63 H s       :     0.599760  s :     0.599760
      pz      :     0.093281  p :     0.345300
      px      :     0.099753
      py      :     0.152266
      dz2     :     0.018928  d :     0.091501
      dxz     :     0.011224
      dyz     :     0.022733
      dx2y2   :     0.017986
      dxy     :     0.020630
 64 O s       :     3.174647  s :     3.174647
      pz      :     1.467681  p :     4.439656
      px      :     1.364801
      py      :     1.607173
      dz2     :     0.021512  d :     0.086641
      dxz     :     0.010561
      dyz     :     0.014884
      dx2y2   :     0.033495
      dxy     :     0.006188
      f0      :     0.001667  f :     0.017078
      f+1     :     0.003086
      f-1     :     0.004355
      f+2     :     0.002309
      f-2     :     0.000725
      f+3     :     0.003952
      f-3     :     0.000985
 65 H s       :     0.599638  s :     0.599638
      pz      :     0.084058  p :     0.356819
      px      :     0.172994
      py      :     0.099767
      dz2     :     0.009943  d :     0.094557
      dxz     :     0.027067
      dyz     :     0.000938
      dx2y2   :     0.024988
      dxy     :     0.031622
 66 H s       :     0.635894  s :     0.635894
      pz      :     0.170253  p :     0.405572
      px      :     0.091498
      py      :     0.143821
      dz2     :     0.037511  d :     0.109826
      dxz     :     0.022923
      dyz     :     0.030290
      dx2y2   :     0.011049
      dxy     :     0.008053
 67 O s       :     3.229806  s :     3.229806
      pz      :     1.618159  p :     4.520664
      px      :     1.467535
      py      :     1.434970
      dz2     :     0.011128  d :     0.084058
      dxz     :     0.016837
      dyz     :     0.010182
      dx2y2   :     0.031580
      dxy     :     0.014331
      f0      :     0.001921  f :     0.017752
      f+1     :     0.001661
      f-1     :     0.000605
      f+2     :     0.005648
      f-2     :     0.002385
      f+3     :     0.002936
      f-3     :     0.002595
 68 H s       :     0.613410  s :     0.613410
      pz      :     0.132838  p :     0.365074
      px      :     0.147360
      py      :     0.084876
      dz2     :     0.020336  d :     0.096143
      dxz     :     0.026603
      dyz     :     0.008925
      dx2y2   :     0.021227
      dxy     :     0.019052
 69 H s       :     0.593478  s :     0.593478
      pz      :     0.120031  p :     0.424187
      px      :     0.094185
      py      :     0.209971
      dz2     :     0.011185  d :     0.090402
      dxz     :     0.005098
      dyz     :     0.026914
      dx2y2   :     0.024876
      dxy     :     0.022329
 70 O s       :     3.190443  s :     3.190443
      pz      :     1.569877  p :     4.433023
      px      :     1.285392
      py      :     1.577754
      dz2     :     0.006295  d :     0.102930
      dxz     :     0.029727
      dyz     :     0.018846
      dx2y2   :     0.017019
      dxy     :     0.031044
      f0      :     0.002107  f :     0.019052
      f+1     :     0.001454
      f-1     :     0.000809
      f+2     :     0.003246
      f-2     :     0.005941
      f+3     :     0.000695
      f-3     :     0.004801
 71 H s       :     0.620930  s :     0.620930
      pz      :     0.113824  p :     0.376426
      px      :     0.135387
      py      :     0.127215
      dz2     :     0.010896  d :     0.101795
      dxz     :     0.027992
      dyz     :     0.007497
      dx2y2   :     0.026131
      dxy     :     0.029278
 72 H s       :     0.605517  s :     0.605517
      pz      :     0.144683  p :     0.405299
      px      :     0.123864
      py      :     0.136752
      dz2     :     0.020915  d :     0.096658
      dxz     :     0.022922
      dyz     :     0.013007
      dx2y2   :     0.018858
      dxy     :     0.020957
 73 O s       :     3.165825  s :     3.165825
      pz      :     1.549751  p :     4.488861
      px      :     1.302953
      py      :     1.636157
      dz2     :     0.012012  d :     0.078312
      dxz     :     0.024260
      dyz     :     0.005557
      dx2y2   :     0.022416
      dxy     :     0.014067
      f0      :     0.000960  f :     0.016021
      f+1     :     0.004235
      f-1     :     0.001097
      f+2     :     0.001834
      f-2     :     0.003335
      f+3     :     0.000958
      f-3     :     0.003601
 74 H s       :     0.613681  s :     0.613681
      pz      :     0.105206  p :     0.428359
      px      :     0.199619
      py      :     0.123534
      dz2     :     0.008338  d :     0.097835
      dxz     :     0.030125
      dyz     :     0.002926
      dx2y2   :     0.024455
      dxy     :     0.031991
 75 H s       :     0.641199  s :     0.641199
      pz      :     0.169018  p :     0.422231
      px      :     0.117401
      py      :     0.135812
      dz2     :     0.032902  d :     0.111478
      dxz     :     0.023105
      dyz     :     0.021676
      dx2y2   :     0.015450
      dxy     :     0.018346
 76 O s       :     3.177156  s :     3.177156
      pz      :     1.527681  p :     4.429889
      px      :     1.333613
      py      :     1.568594
      dz2     :     0.003141  d :     0.083722
      dxz     :     0.036032
      dyz     :     0.019638
      dx2y2   :     0.014018
      dxy     :     0.010893
      f0      :     0.002570  f :     0.017881
      f+1     :     0.002291
      f-1     :     0.001032
      f+2     :     0.004707
      f-2     :     0.004349
      f+3     :     0.001939
      f-3     :     0.000993
 77 H s       :     0.641602  s :     0.641602
      pz      :     0.142976  p :     0.399379
      px      :     0.116624
      py      :     0.139778
      dz2     :     0.019684  d :     0.106556
      dxz     :     0.022905
      dyz     :     0.017935
      dx2y2   :     0.026540
      dxy     :     0.019493
 78 H s       :     0.617648  s :     0.617648
      pz      :     0.152914  p :     0.414094
      px      :     0.156363
      py      :     0.104817
      dz2     :     0.018515  d :     0.095936
      dxz     :     0.027093
      dyz     :     0.010816
      dx2y2   :     0.017917
      dxy     :     0.021595
 79 O s       :     3.217080  s :     3.217080
      pz      :     1.623325  p :     4.551711
      px      :     1.375934
      py      :     1.552452
      dz2     :     0.006239  d :     0.071093
      dxz     :     0.008093
      dyz     :     0.018375
      dx2y2   :     0.028393
      dxy     :     0.009992
      f0      :     0.001330  f :     0.015403
      f+1     :     0.002291
      f-1     :     0.000881
      f+2     :     0.002639
      f-2     :     0.001453
      f+3     :     0.005094
      f-3     :     0.001715
 80 H s       :     0.602836  s :     0.602836
      pz      :     0.163263  p :     0.474477
      px      :     0.096385
      py      :     0.214830
      dz2     :     0.020502  d :     0.095747
      dxz     :     0.009478
      dyz     :     0.025342
      dx2y2   :     0.022769
      dxy     :     0.017656
 81 H s       :     0.632887  s :     0.632887
      pz      :     0.104407  p :     0.365018
      px      :     0.166352
      py      :     0.094259
      dz2     :     0.010270  d :     0.095096
      dxz     :     0.030348
      dyz     :     0.001557
      dx2y2   :     0.024294
      dxy     :     0.028627
 82 O s       :     3.206627  s :     3.206627
      pz      :     1.419965  p :     4.519078
      px      :     1.601884
      py      :     1.497230
      dz2     :     0.010681  d :     0.070563
      dxz     :     0.020544
      dyz     :     0.015962
      dx2y2   :     0.017892
      dxy     :     0.005484
      f0      :     0.002398  f :     0.016072
      f+1     :     0.004233
      f-1     :     0.000433
      f+2     :     0.003902
      f-2     :     0.002000
      f+3     :     0.001635
      f-3     :     0.001471
 83 H s       :     0.620516  s :     0.620516
      pz      :     0.108092  p :     0.432426
      px      :     0.116250
      py      :     0.208085
      dz2     :     0.018078  d :     0.101470
      dxz     :     0.008609
      dyz     :     0.023851
      dx2y2   :     0.024227
      dxy     :     0.026705
 84 H s       :     0.615064  s :     0.615064
      pz      :     0.141674  p :     0.363023
      px      :     0.132919
      py      :     0.088429
      dz2     :     0.028642  d :     0.094514
      dxz     :     0.026780
      dyz     :     0.020528
      dx2y2   :     0.010228
      dxy     :     0.008335
 85 O s       :     3.220552  s :     3.220552
      pz      :     1.550668  p :     4.488349
      px      :     1.321901
      py      :     1.615779
      dz2     :     0.017675  d :     0.090369
      dxz     :     0.023230
      dyz     :     0.013422
      dx2y2   :     0.017576
      dxy     :     0.018467
      f0      :     0.000923  f :     0.019803
      f+1     :     0.004346
      f-1     :     0.002934
      f+2     :     0.001490
      f-2     :     0.004544
      f+3     :     0.000678
      f-3     :     0.004888
 86 H s       :     0.625128  s :     0.625128
      pz      :     0.167761  p :     0.436847
      px      :     0.126468
      py      :     0.142618
      dz2     :     0.029040  d :     0.103434
      dxz     :     0.019727
      dyz     :     0.019666
      dx2y2   :     0.017710
      dxy     :     0.017292
 87 H s       :     0.592536  s :     0.592536
      pz      :     0.080848  p :     0.313232
      px      :     0.129745
      py      :     0.102639
      dz2     :     0.007505  d :     0.080788
      dxz     :     0.021511
      dyz     :     0.003962
      dx2y2   :     0.021985
      dxy     :     0.025824
 88 O s       :     3.185086  s :     3.185086
      pz      :     1.594999  p :     4.410634
      px      :     1.407984
      py      :     1.407650
      dz2     :     0.012338  d :     0.095235
      dxz     :     0.024591
      dyz     :     0.004920
      dx2y2   :     0.034166
      dxy     :     0.019220
      f0      :     0.001652  f :     0.021177
      f+1     :     0.002401
      f-1     :     0.001380
      f+2     :     0.005522
      f-2     :     0.002395
      f+3     :     0.003182
      f-3     :     0.004644
 89 H s       :     0.603621  s :     0.603621
      pz      :     0.106066  p :     0.356266
      px      :     0.086817
      py      :     0.163382
      dz2     :     0.009598  d :     0.095709
      dxz     :     0.004500
      dyz     :     0.028842
      dx2y2   :     0.028574
      dxy     :     0.024195
 90 H s       :     0.632336  s :     0.632336
      pz      :     0.140533  p :     0.374005
      px      :     0.146359
      py      :     0.087114
      dz2     :     0.023673  d :     0.099652
      dxz     :     0.026747
      dyz     :     0.010082
      dx2y2   :     0.020642
      dxy     :     0.018509
 91 O s       :     3.237048  s :     3.237048
      pz      :     1.336777  p :     4.503816
      px      :     1.530312
      py      :     1.636727
      dz2     :     0.021236  d :     0.058535
      dxz     :     0.014529
      dyz     :     0.007866
      dx2y2   :     0.005344
      dxy     :     0.009560
      f0      :     0.004564  f :     0.018148
      f+1     :     0.003512
      f-1     :     0.003229
      f+2     :     0.000818
      f-2     :     0.003053
      f+3     :     0.000647
      f-3     :     0.002326
 92 H s       :     0.624539  s :     0.624539
      pz      :     0.091569  p :     0.383636
      px      :     0.160417
      py      :     0.131650
      dz2     :     0.017700  d :     0.098048
      dxz     :     0.018562
      dyz     :     0.010438
      dx2y2   :     0.027311
      dxy     :     0.024036
 93 H s       :     0.611021  s :     0.611021
      pz      :     0.149103  p :     0.372933
      px      :     0.108088
      py      :     0.115742
      dz2     :     0.028032  d :     0.097459
      dxz     :     0.031210
      dyz     :     0.031149
      dx2y2   :     0.004050
      dxy     :     0.003017
 94 O s       :     3.246706  s :     3.246706
      pz      :     1.584516  p :     4.567930
      px      :     1.635396
      py      :     1.348019
      dz2     :     0.010860  d :     0.071645
      dxz     :     0.009923
      dyz     :     0.014555
      dx2y2   :     0.025565
      dxy     :     0.010742
      f0      :     0.000600  f :     0.016934
      f+1     :     0.001811
      f-1     :     0.003269
      f+2     :     0.002129
      f-2     :     0.003814
      f+3     :     0.002065
      f-3     :     0.003247
 95 H s       :     0.565793  s :     0.565793
      pz      :     0.097345  p :     0.487737
      px      :     0.103018
      py      :     0.287374
      dz2     :     0.008577  d :     0.091976
      dxz     :     0.000902
      dyz     :     0.028682
      dx2y2   :     0.023986
      dxy     :     0.029828
 96 H s       :     0.613731  s :     0.613731
      pz      :     0.139394  p :     0.348913
      px      :     0.125443
      py      :     0.084076
      dz2     :     0.024319  d :     0.088256
      dxz     :     0.020022
      dyz     :     0.015899
      dx2y2   :     0.014983
      dxy     :     0.013032
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570 Q 
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610 Q 
611 Q 
612 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      5.8910     6.0000     0.1090     3.4024     3.4024    -0.0000
  1 H      0.7990     1.0000     0.2010     0.9126     0.9126     0.0000
  2 H      0.7371     1.0000     0.2629     0.9050     0.9050    -0.0000
  3 C      6.4957     6.0000    -0.4957     3.8219     3.8219    -0.0000
  4 H      0.8480     1.0000     0.1520     0.9856     0.9856    -0.0000
  5 H      0.7953     1.0000     0.2047     0.9740     0.9740    -0.0000
  6 C      6.4670     6.0000    -0.4670     3.9996     3.9996     0.0000
  7 H      0.7277     1.0000     0.2723     0.8767     0.8767    -0.0000
  8 H      0.8461     1.0000     0.1539     0.9950     0.9950     0.0000
  9 C      5.9998     6.0000     0.0002     3.4801     3.4801     0.0000
 10 H      0.8401     1.0000     0.1599     0.9899     0.9899     0.0000
 11 H      0.7743     1.0000     0.2257     0.9297     0.9297    -0.0000
 12 O      8.6155     8.0000    -0.6155     1.8056     1.8056     0.0000
 13 H      0.7692     1.0000     0.2308     0.9905     0.9905     0.0000
 14 O      8.7335     8.0000    -0.7335     2.0240     2.0240     0.0000
 15 H      0.6972     1.0000     0.3028     0.8924     0.8924     0.0000
 16 O      8.5850     8.0000    -0.5850     1.9187     1.9187     0.0000
 17 H      0.7324     1.0000     0.2676     0.9444     0.9444    -0.0000
 18 H      0.7084     1.0000     0.2916     0.9435     0.9435     0.0000
 19 O      8.5005     8.0000    -0.5005     2.0274     2.0274     0.0000
 20 H      0.7879     1.0000     0.2121     0.9977     0.9977    -0.0000
 21 H      0.7151     1.0000     0.2849     0.9467     0.9467    -0.0000
 22 O      8.4505     8.0000    -0.4505     1.9983     1.9983    -0.0000
 23 H      0.8116     1.0000     0.1884     1.0117     1.0117     0.0000
 24 H      0.7360     1.0000     0.2640     0.9775     0.9775    -0.0000
 25 O      8.5545     8.0000    -0.5545     2.0129     2.0129     0.0000
 26 H      0.7667     1.0000     0.2333     0.9717     0.9717     0.0000
 27 H      0.6706     1.0000     0.3294     0.8886     0.8886    -0.0000
 28 O      8.5383     8.0000    -0.5383     1.9831     1.9831     0.0000
 29 H      0.7061     1.0000     0.2939     0.9208     0.9208     0.0000
 30 H      0.7578     1.0000     0.2422     0.9833     0.9833    -0.0000
 31 O      8.5213     8.0000    -0.5213     1.9764     1.9764     0.0000
 32 H      0.7528     1.0000     0.2472     0.9634     0.9634     0.0000
 33 H      0.6926     1.0000     0.3074     0.9130     0.9130     0.0000
 34 O      8.5348     8.0000    -0.5348     1.9337     1.9337    -0.0000
 35 H      0.7043     1.0000     0.2957     0.9401     0.9401    -0.0000
 36 H      0.7576     1.0000     0.2424     0.9878     0.9878     0.0000
 37 O      8.5096     8.0000    -0.5096     1.9486     1.9486     0.0000
 38 H      0.7621     1.0000     0.2379     1.0058     1.0058     0.0000
 39 H      0.6953     1.0000     0.3047     0.9348     0.9348     0.0000
 40 O      8.5181     8.0000    -0.5181     1.8660     1.8660     0.0000
 41 H      0.7183     1.0000     0.2817     0.9782     0.9782     0.0000
 42 H      0.7564     1.0000     0.2436     1.0080     1.0080     0.0000
 43 O      8.5039     8.0000    -0.5039     1.9178     1.9178     0.0000
 44 H      0.7705     1.0000     0.2295     1.0231     1.0231     0.0000
 45 H      0.7347     1.0000     0.2653     0.9874     0.9874     0.0000
 46 O      8.4866     8.0000    -0.4866     1.8821     1.8821     0.0000
 47 H      0.7962     1.0000     0.2038     0.9880     0.9880     0.0000
 48 H      0.7028     1.0000     0.2972     0.9584     0.9584     0.0000
 49 O      8.6716     8.0000    -0.6716     1.7610     1.7610     0.0000
 50 H      0.6442     1.0000     0.3558     0.8774     0.8774    -0.0000
 51 H      0.7012     1.0000     0.2988     0.9491     0.9491     0.0000
 52 O      8.6768     8.0000    -0.6768     1.8585     1.8585    -0.0000
 53 H      0.6880     1.0000     0.3120     0.9554     0.9554    -0.0000
 54 H      0.6542     1.0000     0.3458     0.8874     0.8874     0.0000
 55 O      8.6650     8.0000    -0.6650     1.8458     1.8458    -0.0000
 56 H      0.7083     1.0000     0.2917     0.9851     0.9851    -0.0000
 57 H      0.6776     1.0000     0.3224     0.9852     0.9852    -0.0000
 58 O      8.4622     8.0000    -0.4622     1.9752     1.9752     0.0000
 59 H      0.7081     1.0000     0.2919     0.9484     0.9484     0.0000
 60 H      0.8017     1.0000     0.1983     0.9902     0.9902     0.0000
 61 O      8.6161     8.0000    -0.6161     1.9802     1.9802     0.0000
 62 H      0.7173     1.0000     0.2827     0.9496     0.9496     0.0000
 63 H      0.6426     1.0000     0.3574     0.8889     0.8889     0.0000
 64 O      8.5646     8.0000    -0.5646     1.9119     1.9119     0.0000
 65 H      0.6397     1.0000     0.3603     0.8881     0.8881     0.0000
 66 H      0.7671     1.0000     0.2329     0.9767     0.9767     0.0000
 67 O      8.6169     8.0000    -0.6169     1.8941     1.8941    -0.0000
 68 H      0.6905     1.0000     0.3095     0.9417     0.9417    -0.0000
 69 H      0.6951     1.0000     0.3049     0.9860     0.9860    -0.0000
 70 O      8.5159     8.0000    -0.5159     1.8724     1.8724    -0.0000
 71 H      0.7371     1.0000     0.2629     0.9672     0.9672     0.0000
 72 H      0.7220     1.0000     0.2780     0.9566     0.9566    -0.0000
 73 O      8.5480     8.0000    -0.5480     1.8619     1.8619    -0.0000
 74 H      0.7140     1.0000     0.2860     0.9886     0.9886    -0.0000
 75 H      0.7500     1.0000     0.2500     0.9932     0.9932    -0.0000
 76 O      8.5058     8.0000    -0.5058     1.9206     1.9206    -0.0000
 77 H      0.7892     1.0000     0.2108     1.0030     1.0030     0.0000
 78 H      0.7081     1.0000     0.2919     0.9422     0.9422    -0.0000
 79 O      8.6444     8.0000    -0.6444     1.8145     1.8145     0.0000
 80 H      0.6754     1.0000     0.3246     0.9569     0.9569     0.0000
 81 H      0.7146     1.0000     0.2854     0.9454     0.9454     0.0000
 82 O      8.6233     8.0000    -0.6233     1.8851     1.8851    -0.0000
 83 H      0.7189     1.0000     0.2811     0.9928     0.9928    -0.0000
 84 H      0.6823     1.0000     0.3177     0.9358     0.9358    -0.0000
 85 O      8.6486     8.0000    -0.6486     1.8409     1.8409    -0.0000
 86 H      0.6665     1.0000     0.3335     0.8715     0.8715    -0.0000
 87 H      0.6450     1.0000     0.3550     0.9154     0.9154    -0.0000
 88 O      8.4984     8.0000    -0.4984     1.9350     1.9350    -0.0000
 89 H      0.6868     1.0000     0.3132     0.9427     0.9427     0.0000
 90 H      0.7822     1.0000     0.2178     0.9880     0.9880     0.0000
 91 O      8.5508     8.0000    -0.5508     1.9107     1.9107    -0.0000
 92 H      0.7503     1.0000     0.2497     0.9898     0.9898    -0.0000
 93 H      0.6930     1.0000     0.3070     0.9288     0.9288     0.0000
 94 O      8.7834     8.0000    -0.7834     1.7304     1.7304    -0.0000
 95 H      0.6265     1.0000     0.3735     0.9179     0.9179    -0.0000
 96 H      0.6347     1.0000     0.3653     0.9033     0.9033    -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
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9688 B(  0-C ,  2-H ) :   0.9443 B(  0-C ,  3-C ) :   0.7446 
B(  0-C , 14-O ) :   0.6136 B(  3-C ,  4-H ) :   1.0398 B(  3-C ,  5-H ) :   1.0319 
B(  3-C ,  6-C ) :   0.8559 B(  3-C , 14-O ) :   0.1162 B(  6-C ,  7-H ) :   0.9466 
B(  6-C ,  8-H ) :   0.9383 B(  6-C ,  9-C ) :   0.8551 B(  6-C , 12-O ) :   0.1582 
B(  6-C , 58-O ) :   0.1080 B(  9-C , 10-H ) :   0.9906 B(  9-C , 11-H ) :   0.9746 
B(  9-C , 12-O ) :   0.6068 B( 12-O , 13-H ) :   0.9381 B( 14-O , 15-H ) :   0.9193 
B( 14-O , 16-O ) :   0.1330 B( 14-O , 95-H ) :   0.1205 B( 16-O , 17-H ) :   0.9064 
B( 16-O , 18-H ) :   0.9267 B( 19-O , 20-H ) :   0.9662 B( 19-O , 21-H ) :   0.9322 
B( 22-O , 23-H ) :   0.9714 B( 22-O , 24-H ) :   0.9221 B( 25-O , 26-H ) :   0.9662 
B( 25-O , 27-H ) :   0.8994 B( 28-O , 29-H ) :   0.8842 B( 28-O , 30-H ) :   0.9298 
B( 31-O , 32-H ) :   0.9308 B( 31-O , 33-H ) :   0.8857 B( 31-O , 57-H ) :   0.1123 
B( 34-O , 35-H ) :   0.9135 B( 34-O , 36-H ) :   0.9336 B( 37-O , 38-H ) :   0.9888 
B( 37-O , 39-H ) :   0.9195 B( 40-O , 41-H ) :   0.9627 B( 40-O , 42-H ) :   0.9381 
B( 43-O , 44-H ) :   0.9542 B( 43-O , 45-H ) :   0.9774 B( 46-O , 47-H ) :   0.9507 
B( 46-O , 48-H ) :   0.9406 B( 49-O , 50-H ) :   0.7883 B( 49-O , 51-H ) :   0.9277 
B( 52-O , 53-H ) :   0.9125 B( 52-O , 54-H ) :   0.8430 B( 55-O , 56-H ) :   0.9745 
B( 55-O , 57-H ) :   0.8613 B( 58-O , 59-H ) :   0.9319 B( 58-O , 60-H ) :   0.9701 
B( 61-O , 62-H ) :   0.9466 B( 61-O , 63-H ) :   0.9062 B( 64-O , 65-H ) :   0.8740 
B( 64-O , 66-H ) :   0.9668 B( 67-O , 68-H ) :   0.9302 B( 67-O , 69-H ) :   0.9070 
B( 70-O , 71-H ) :   0.9475 B( 70-O , 72-H ) :   0.8666 B( 73-O , 74-H ) :   0.9140 
B( 73-O , 75-H ) :   0.9441 B( 76-O , 77-H ) :   0.9844 B( 76-O , 78-H ) :   0.8992 
B( 79-O , 80-H ) :   0.8628 B( 79-O , 81-H ) :   0.9288 B( 82-O , 83-H ) :   0.9323 
B( 82-O , 84-H ) :   0.9266 B( 85-O , 86-H ) :   0.8544 B( 85-O , 87-H ) :   0.8989 
B( 88-O , 89-H ) :   0.9371 B( 88-O , 90-H ) :   0.9678 B( 91-O , 92-H ) :   0.9589 
B( 91-O , 93-H ) :   0.9229 B( 94-O , 95-H ) :   0.7889 B( 94-O , 96-H ) :   0.8921 


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

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

Total SCF time: 0 days 0 hours 9 min 16 sec 

Total time                  ....     556.386 sec
Sum of individual times     ....     540.979 sec  ( 97.2%)

Fock matrix formation       ....     482.609 sec  ( 86.7%)
  Split-RI-J                ....      39.256 sec  (  8.1% of F)
  Chain of spheres X        ....     407.768 sec  ( 84.5% of F)
  XC integration            ....      28.809 sec  (  6.0% of F)
    Basis function eval.    ....       5.487 sec  ( 19.0% of XC)
    Density eval.           ....      11.744 sec  ( 40.8% of XC)
    XC-Functional eval.     ....       0.267 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.678 sec  ( 26.7% of XC)
Diagonalization             ....       9.561 sec  (  1.7%)
Density matrix formation    ....       1.681 sec  (  0.3%)
Population analysis         ....       2.845 sec  (  0.5%)
Initial guess               ....       4.797 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.071 sec  (  1.8%)
SOSCF solution              ....       9.616 sec  (  1.7%)
Grid generation             ....      19.799 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 945.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2540.007105707928
-------------------------   --------------------



           ************************************************************
           *        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                  ...  613
Basis set dimensions             ... 2414
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 23.3 sec)
RI-J gradient            (SHARK) ... done (  9.2 sec)
COSX-gradient                    ... done (104.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1548 FIXED CARTESIAN COORDINATES
   1   C   :   -0.007349252   -0.011792184   -0.003023394
   2   H   :    0.018427464   -0.010094781   -0.001802327
   3   H   :    0.036592551    0.011525771    0.007716056
   4   C   :   -0.034923019   -0.003899218   -0.036200781
   5   H   :   -0.008812913   -0.000080733    0.004387949
   6   H   :    0.010499951    0.016560220    0.013820551
   7   C   :    0.003496947    0.015892675    0.006962571
   8   H   :    0.006549009   -0.013782798   -0.017986557
   9   H   :    0.026670986    0.000528378    0.010593275
  10   C   :   -0.027999994    0.020876415    0.024244489
  11   H   :    0.031307177   -0.005894538   -0.018849871
  12   H   :   -0.015222784   -0.013727788   -0.007802291
  13   O   :   -0.026963930   -0.011355212    0.031418168
  14   H   :    0.003273896   -0.006751553   -0.011987470
  15   O   :   -0.026836127    0.008813250    0.002801739
  16   H   :    0.005779885   -0.000033325    0.007010659
  17   O   :    0.010676411   -0.030222310    0.001923728
  18   H   :    0.001365310    0.028187558   -0.007604111
  19   H   :   -0.011310452    0.009212414    0.006261443
  20   O   :    0.006964315    0.012209759   -0.012217600
  21   H   :    0.004409296    0.008050183   -0.005228253
  22   H   :   -0.013816732   -0.016284759    0.024351519
  23   O   :   -0.003951169   -0.002919890   -0.036048352
  24   H   :   -0.002226094    0.005443685    0.012307793
  25   H   :    0.009098421   -0.002481068    0.030860891
  26   O   :    0.025686055    0.011735282    0.008878764
  27   H   :   -0.006985952   -0.016866483   -0.003785755
  28   H   :   -0.015776048    0.008162518   -0.010581364
  29   O   :    0.002470797   -0.005962041    0.018326467
  30   H   :    0.006170156    0.000835607   -0.007396510
  31   H   :   -0.009063962    0.004930843   -0.010580957
  32   O   :   -0.007932966    0.011141939   -0.018436586
  33   H   :    0.005046539   -0.019914727    0.017102539
  34   H   :    0.005548981    0.007980777    0.002224529
  35   O   :   -0.015211312   -0.009630073    0.010541673
  36   H   :    0.015582240    0.023686443   -0.005873435
  37   H   :    0.007246711   -0.008470493    0.000377900
  38   O   :   -0.042393342    0.020732718   -0.030681251
  39   H   :    0.009939086    0.009909923    0.020691108
  40   H   :    0.031675974   -0.016585340    0.003703843
  41   O   :    0.016284185    0.003989293    0.012707818
  42   H   :   -0.008188225   -0.002243300    0.000181623
  43   H   :   -0.020232593   -0.006711123   -0.007761560
  44   O   :    0.023147292   -0.013711120   -0.010317300
  45   H   :    0.006629596   -0.008157085    0.003008673
  46   H   :   -0.037340670    0.009984414   -0.000448712
  47   O   :    0.002474060    0.074815439    0.059726111
  48   H   :   -0.008398155   -0.054068101   -0.057583622
  49   H   :    0.003404692   -0.008384245   -0.000108970
  50   O   :    0.007976383   -0.013400735   -0.018500603
  51   H   :    0.011785806    0.013977038   -0.009815769
  52   H   :   -0.002103814    0.013513778    0.009685616
  53   O   :    0.005954303   -0.006884687    0.032162676
  54   H   :   -0.000987344    0.017830732   -0.019323289
  55   H   :   -0.013140105   -0.002148850   -0.014872853
  56   O   :    0.001041134    0.006763951    0.002186128
  57   H   :    0.002385420    0.002320861    0.005324532
  58   H   :    0.002909516    0.002480406    0.005532793
  59   O   :   -0.009762818   -0.008435644   -0.001185946
  60   H   :   -0.003112575    0.003319473   -0.008620540
  61   H   :    0.009157348    0.006883098    0.003285860
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 341   Q   :    0.205143929   -0.004557008    0.215899505
 342   Q   :   -0.074256920    0.211543595   -0.118042197
 343   Q   :   -0.129628266   -0.211513059   -0.093165833
 344   Q   :   -0.223947011   -0.008577069   -0.138995175
 345   Q   :    0.126656442    0.172207672    0.147662899
 346   Q   :    0.098180254   -0.156514102   -0.010983356
 347   Q   :    0.087265380    0.281065776   -0.088232009
 348   Q   :    0.148931269   -0.256413949   -0.137790902
 349   Q   :   -0.232080470   -0.020671994    0.234391906
 350   Q   :    0.217436049   -0.123290250    0.116410808
 351   Q   :   -0.194747050    0.185162478    0.124324474
 352   Q   :   -0.021782942   -0.055967236   -0.242850916
 353   Q   :    0.219139492   -0.205616638    0.022328751
 354   Q   :    0.022051333    0.246598859    0.094676887
 355   Q   :   -0.245853896   -0.053112683   -0.118040666
 356   Q   :    0.201069138   -0.185385406   -0.060860578
 357   Q   :   -0.268943582   -0.081093509    0.071441666
 358   Q   :    0.065527625    0.267197887    0.003545883
 359   Q   :    0.019735833    0.146818159   -0.292229851
 360   Q   :   -0.247054067    0.061929241    0.162828283
 361   Q   :    0.234803042   -0.213684262    0.124404624
 362   Q   :   -0.210370957   -0.188911172    0.067927622
 363   Q   :    0.106331227    0.036790176   -0.284789096
 364   Q   :    0.115228017    0.152936692    0.215374692
 365   Q   :   -0.170330351    0.086851095   -0.202484259
 366   Q   :    0.244806544    0.095658552    0.067361342
 367   Q   :   -0.075621616   -0.171498592    0.137204519
 368   Q   :    0.082989029    0.307947103   -0.106743742
 369   Q   :    0.088197184   -0.207368993   -0.117499429
 370   Q   :   -0.182165282   -0.087769498    0.225806479
 371   Q   :    0.056495203   -0.179971545   -0.191829160
 372   Q   :   -0.146922759   -0.028494913    0.229347260
 373   Q   :    0.087700173    0.201038769   -0.039268086
 374   Q   :    0.114151877   -0.234811397   -0.007214774
 375   Q   :    0.106062193    0.248024526   -0.028643504
 376   Q   :   -0.214528991   -0.000945684    0.036960512
 377   Q   :   -0.047581712    0.285266710   -0.002124305
 378   Q   :    0.243555147   -0.144360967   -0.042346282
 379   Q   :   -0.192812683   -0.139724878    0.043315394
 380   Q   :    0.071484026    0.010272773    0.256721096
 381   Q   :   -0.235256226    0.107208992   -0.123333061
 382   Q   :    0.154815901   -0.115738796   -0.132048415
 383   Q   :    0.044717243   -0.034187709   -0.251473213
 384   Q   :   -0.074568305    0.220513552    0.119314582
 385   Q   :    0.033290872   -0.181135798    0.133032719
 386   Q   :    0.042998103   -0.219471474    0.121765764
 387   Q   :   -0.161271002    0.017560682   -0.254767791
 388   Q   :    0.117426915    0.204136256    0.127581053
 389   Q   :   -0.254705245   -0.023400533    0.000350161
 390   Q   :    0.181817966   -0.215778543    0.090653085
 391   Q   :    0.077604866    0.238466999   -0.090828912
 392   Q   :    0.118972658    0.233844856    0.045075205
 393   Q   :   -0.263599950   -0.087817282    0.031256569
 394   Q   :    0.159126293   -0.145812664   -0.073509540
 395   Q   :   -0.298508678   -0.018322491   -0.036986026
 396   Q   :    0.156047993   -0.273740551    0.000767299
 397   Q   :    0.141748191    0.280242472    0.037049975
 398   Q   :    0.303572480    0.025320290   -0.000079026
 399   Q   :   -0.189102569    0.255697714    0.061778185
 400   Q   :   -0.120398431   -0.287534206   -0.057415562
 401   Q   :   -0.007093215    0.300089453   -0.003744893
 402   Q   :   -0.183973086   -0.178153837    0.150157995
 403   Q   :    0.192967378   -0.120061925   -0.145998730
 404   Q   :    0.296442101    0.043580188   -0.013691043
 405   Q   :   -0.099411112   -0.184777351    0.183602868
 406   Q   :   -0.184507756    0.138698130   -0.156803564
 407   Q   :   -0.204553320    0.122492803   -0.178059462
 408   Q   :   -0.013612060   -0.039541782    0.248672172
 409   Q   :    0.210195763   -0.072991224   -0.081210841
 410   Q   :   -0.093777543   -0.088423372   -0.219269048
 411   Q   :    0.117676925    0.207040878    0.059547906
 412   Q   :   -0.031967064   -0.115140506    0.165632397
 413   Q   :   -0.144830752   -0.016208447    0.269377762
 414   Q   :    0.161340663    0.231026707   -0.083384478
 415   Q   :   -0.013662075   -0.224580523   -0.185911745
 416   Q   :   -0.165002834    0.029117021    0.205655501
 417   Q   :   -0.017501442   -0.126320948   -0.189293258
 418   Q   :    0.177904151    0.100942394   -0.016787231
 419   Q   :   -0.061191197   -0.240947703   -0.079554375
 420   Q   :   -0.037139968    0.205836347   -0.172165627
 421   Q   :    0.091450426    0.029837514    0.254075547
 422   Q   :    0.113467407   -0.168067681   -0.242780913
 423   Q   :    0.025357169   -0.110989134    0.305837899
 424   Q   :   -0.137951325    0.267780494   -0.060650072
 425   Q   :    0.234674446   -0.001581702    0.170949356
 426   Q   :   -0.223260547    0.077545959    0.071576895
 427   Q   :   -0.012490870   -0.083199149   -0.241323587
 428   Q   :   -0.094337849   -0.313179438   -0.044551182
 429   Q   :    0.030276751    0.073890238    0.276214344
 430   Q   :    0.051479509    0.232035947   -0.230783620
 431   Q   :    0.015401076   -0.237737792    0.131471387
 432   Q   :   -0.205770721    0.042319666   -0.213118922
 433   Q   :    0.180568459    0.191564928    0.074261363
 434   Q   :    0.147627622    0.189022451    0.123049950
 435   Q   :   -0.091525369   -0.018861421   -0.227935041
 436   Q   :   -0.051089949   -0.169793800    0.119124339
 437   Q   :    0.071594300   -0.308504603    0.048751483
 438   Q   :   -0.152504455    0.149664489    0.226873735
 439   Q   :    0.081560000    0.149693878   -0.266352067
 440   Q   :   -0.196846660   -0.160354225    0.075206585
 441   Q   :    0.063425331    0.244303490    0.105090333
 442   Q   :    0.145954627   -0.083136688   -0.179736655
 443   Q   :    0.213526690   -0.161312910    0.166053252
 444   Q   :   -0.202645988   -0.122485303   -0.175655732
 445   Q   :   -0.010583107    0.287989473    0.015942730
 446   Q   :    0.066701710    0.185854399   -0.137705467
 447   Q   :    0.159495353   -0.055243585    0.244140555
 448   Q   :   -0.234648536   -0.135578864   -0.091266970
 449   Q   :    0.015971988   -0.152736043   -0.264243770
 450   Q   :   -0.254446163    0.125446742    0.081936309
 451   Q   :    0.239619788    0.019389847    0.176688325
 452   Q   :   -0.206105817   -0.094768317    0.183419129
 453   Q   :    0.012598012   -0.017375402   -0.240356272
 454   Q   :    0.186105417    0.107918417    0.054860161
 455   Q   :   -0.250797134    0.108328785   -0.065843287
 456   Q   :    0.067177125   -0.295107757   -0.019177734
 457   Q   :    0.192274822    0.177957435    0.088946751
 458   Q   :    0.052302373    0.116788700    0.296447826
 459   Q   :    0.131071574   -0.237327288   -0.092649782
 460   Q   :   -0.180762913    0.126064707   -0.201377240
 461   Q   :    0.163329996    0.241448338    0.055398262
 462   Q   :   -0.227428513   -0.005199104   -0.177632771
 463   Q   :    0.064281358   -0.226261567    0.119766381
 464   Q   :   -0.246106669    0.029538382    0.191401881
 465   Q   :    0.167716933   -0.259195658    0.019381966
 466   Q   :    0.075478214    0.234111357   -0.211900854
 467   Q   :   -0.062184930   -0.240372870   -0.031691325
 468   Q   :   -0.026706950    0.197706045   -0.193745417
 469   Q   :    0.085355747    0.039801936    0.219517721
 470   Q   :    0.139924105    0.255715701    0.102769743
 471   Q   :   -0.297046222    0.023657310   -0.065681658
 472   Q   :    0.150823213   -0.287238515   -0.024798878
 473   Q   :   -0.163429758    0.249159363    0.110708079
 474   Q   :   -0.093354456   -0.185085292   -0.197209756
 475   Q   :    0.256613304   -0.064891163    0.086449473
 476   Q   :    0.156969097   -0.202333982   -0.062316074
 477   Q   :    0.024713856    0.267097477   -0.055088499
 478   Q   :   -0.182945065   -0.056484231    0.113368318
 479   Q   :    0.214881070   -0.144163311    0.146517038
 480   Q   :   -0.170944553   -0.123745927   -0.190675206
 481   Q   :   -0.030165970    0.271213748    0.042770972
 482   Q   :   -0.149446739   -0.040555012    0.251964247
 483   Q   :   -0.009210800   -0.114512308   -0.219843246
 484   Q   :    0.165204526    0.151706605   -0.038941054
 485   Q   :    0.053464779    0.185727687   -0.179929791
 486   Q   :   -0.189738751   -0.009855824    0.157376935
 487   Q   :    0.146068822   -0.178741051    0.021555099
 488   Q   :   -0.105650973   -0.181970768    0.132244153
 489   Q   :    0.237994514    0.032361337   -0.106878953
 490   Q   :   -0.120045925    0.149891990   -0.015609779
 491   Q   :    0.237861036   -0.127178453   -0.061579648
 492   Q   :   -0.099758114    0.227518641   -0.011598663
 493   Q   :   -0.136824718   -0.096341146    0.066330251
 494   Q   :    0.072758737   -0.017336312    0.272747985
 495   Q   :    0.167701912    0.099261398   -0.196646764
 496   Q   :   -0.238830908   -0.075853038   -0.079379278
 497   Q   :   -0.240296548    0.193217686    0.047550021
 498   Q   :    0.069283442   -0.125894657   -0.223211028
 499   Q   :    0.164985539   -0.051360949    0.168197369
 500   Q   :    0.116776801   -0.247527416   -0.045051948
 501   Q   :   -0.155555541    0.094682365    0.216849700
 502   Q   :    0.047914951    0.154522925   -0.167664057
 503   Q   :    0.118306969    0.080915569   -0.217705288
 504   Q   :    0.131713440   -0.060018350    0.254124494
 505   Q   :   -0.246466273   -0.021458356   -0.033855486
 506   Q   :    0.046372782    0.309223044   -0.046900661
 507   Q   :   -0.249662208   -0.161979953   -0.111869909
 508   Q   :    0.208116860   -0.154389377    0.158704706
 509   Q   :   -0.033234756   -0.071704285    0.287130340
 510   Q   :    0.252823710    0.034098332   -0.120267240
 511   Q   :   -0.218741956    0.040323514   -0.173882795
 512   Q   :    0.249664894   -0.101333413    0.126786038
 513   Q   :   -0.287333500   -0.019678492    0.151720957
 514   Q   :    0.031639539    0.121917396   -0.268750631
 515   Q   :    0.142017101   -0.002367505   -0.280665050
 516   Q   :   -0.301098928    0.099229338   -0.005633832
 517   Q   :    0.153401912   -0.093125153    0.278956668
 518   Q   :   -0.263561761   -0.038122740   -0.079309627
 519   Q   :    0.102295888   -0.011054412    0.256224546
 520   Q   :    0.162234364    0.057556367   -0.179692820
 521   Q   :    0.182971479    0.205543678   -0.128259509
 522   Q   :    0.100646266   -0.310916162   -0.050352339
 523   Q   :   -0.279967981    0.095106883    0.182533951
 524   Q   :   -0.116823871   -0.242233897    0.101994865
 525   Q   :    0.013059163    0.209440156    0.165148177
 526   Q   :    0.085410093    0.035055014   -0.262348387
 527   Q   :    0.162943446    0.095961034   -0.200614245
 528   Q   :   -0.276780053   -0.031280511    0.001251665
 529   Q   :    0.117721732   -0.060278058    0.202363321
 530   Q   :   -0.205908836    0.106474902    0.202041152
 531   Q   :    0.147404397    0.189521973   -0.202125040
 532   Q   :    0.054817710   -0.289740630    0.000411759
 533   Q   :   -0.197633465   -0.005957880   -0.195656188
 534   Q   :    0.184490944   -0.272969096    0.036134125
 535   Q   :    0.019896081    0.261528310    0.161750398
 536   Q   :   -0.187989407   -0.180238970   -0.008451143
 537   Q   :    0.120268900    0.170875796    0.222260705
 538   Q   :    0.069559207    0.014475118   -0.215722311
 539   Q   :   -0.040520480   -0.305434199    0.084756070
 540   Q   :    0.230368683    0.131207706    0.089645289
 541   Q   :   -0.188374394    0.170659131   -0.181103285
 542   Q   :    0.204706944    0.130836401   -0.184327982
 543   Q   :   -0.209922904   -0.165551909   -0.085168465
 544   Q   :    0.011105505    0.027058348    0.268831654
 545   Q   :   -0.020175169    0.162276379   -0.227783166
 546   Q   :    0.209487180   -0.033063301    0.164639618
 547   Q   :   -0.192852795   -0.137002999    0.066121575
 548   Q   :   -0.086513771    0.201331088    0.128788867
 549   Q   :   -0.126783827   -0.186279954   -0.135386810
 550   Q   :    0.216615596   -0.023079968    0.010088565
 551   Q   :    0.084569476   -0.280295567    0.037302478
 552   Q   :    0.092155704    0.165867996   -0.193688170
 553   Q   :   -0.189023130    0.099075664    0.164651666
 554   Q   :   -0.147333250    0.148674702   -0.175713243
 555   Q   :    0.049810762   -0.263215908   -0.051158100
 556   Q   :    0.101673330    0.125251405    0.222831955
 557   Q   :   -0.199257087   -0.228136764   -0.046738640
 558   Q   :   -0.069965265    0.255430622    0.052159863
 559   Q   :    0.272150299   -0.037372372    0.001408212
 560   Q   :   -0.231796583    0.045647155   -0.123894449
 561   Q   :    0.216754735   -0.168152474   -0.105184082
 562   Q   :    0.017742058    0.135397989    0.230280447
 563   Q   :    0.153071185    0.191032533    0.115054761
 564   Q   :   -0.174794692   -0.146099878    0.135043404
 565   Q   :    0.016736617   -0.047757456   -0.253401103
 566   Q   :   -0.270443605   -0.133148452   -0.005952131
 567   Q   :    0.070362112    0.235910500   -0.108882804
 568   Q   :    0.204750841   -0.097017559    0.110102684
 569   Q   :   -0.216523598    0.111228640   -0.194110783
 570   Q   :   -0.082144460   -0.059944187    0.276113046
 571   Q   :    0.289286069   -0.044624437   -0.084411714
 572   Q   :    0.233641353    0.116577848    0.112007844
 573   Q   :   -0.257044650    0.115382710   -0.027988100
 574   Q   :    0.024031545   -0.229325190   -0.083137492
 575   Q   :    0.017960204    0.270406234   -0.021895291
 576   Q   :   -0.195099731   -0.172143589   -0.080892346
 577   Q   :    0.178869810   -0.087504233    0.104328130
 578   Q   :   -0.013718552   -0.183744849   -0.227261720
 579   Q   :    0.233948826    0.014414803    0.194906798
 580   Q   :   -0.219016205    0.167742596    0.036007707
 581   Q   :   -0.057201149    0.256774769    0.154230964
 582   Q   :   -0.019397633   -0.256856176    0.159338630
 583   Q   :    0.076221118    0.000670113   -0.314830101
 584   Q   :    0.047143351    0.009300871    0.258894439
 585   Q   :    0.162355229   -0.109539733   -0.177585435
 586   Q   :   -0.196371380    0.108355382   -0.080140253
 587   Q   :   -0.100382698   -0.211097942    0.118495012
 588   Q   :    0.255849010    0.053443616   -0.070136695
 589   Q   :   -0.149134576    0.166708003   -0.061162553
 590   Q   :    0.260518830    0.036790180   -0.123786852
 591   Q   :   -0.032916056   -0.009096472    0.304532123
 592   Q   :   -0.240843541   -0.023699281   -0.179023554
 593   Q   :   -0.068387927    0.197076978   -0.159325151
 594   Q   :    0.097811827   -0.282587765   -0.098949568
 595   Q   :   -0.031441616    0.065854793    0.257878254
 596   Q   :    0.138183875   -0.183554264    0.160571297
 597   Q   :    0.004168723    0.010631318   -0.246512954
 598   Q   :   -0.141557240    0.172285910    0.080223654
 599   Q   :   -0.211001539   -0.175629657   -0.068384626
 600   Q   :    0.238077884    0.044256759   -0.172922705
 601   Q   :   -0.023236254    0.129497907    0.235351997
 602   Q   :    0.210076438    0.107424215    0.042053301
 603   Q   :   -0.272052135    0.091361061   -0.070457897
 604   Q   :    0.047728444   -0.193650002    0.021889366
 605   Q   :    0.168019731    0.058344299   -0.234229663
 606   Q   :    0.071082947   -0.002245697    0.248963001
 607   Q   :   -0.228795293   -0.048515458   -0.022470015
 608   Q   :   -0.038805208    0.068876843    0.233090766
 609   Q   :    0.133526754    0.160602528   -0.204684653
 610   Q   :   -0.085716708   -0.223676677   -0.036263278
 611   Q   :    0.212338994   -0.140013543    0.182584121
 612   Q   :    0.114063601    0.230868394   -0.180538648
 613   Q   :   -0.330360184   -0.085937657    0.000011797

Difference to translation invariance:
           :    0.0011462481    0.0008668764   -0.0006941286

Difference to rotation invariance:
           :   -0.0316991003    0.0422581506   -0.0082281173

Norm of the cartesian gradient     ...    6.3443625852
RMS gradient                       ...    0.1479439230
MAX gradient                       ...    0.3303601845

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

Total SCF gradient time            ...      170.841 sec

One electron gradient       ....      23.291 sec  ( 13.6%)
RI-J Coulomb gradient       ....       9.186 sec  (  5.4%)
COSX gradient               ....     104.788 sec  ( 61.3%)
XC gradient                 ....      14.596 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 684.9 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                                         ... final027.orca.gbw
Electron density                                ... final027.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.240167, 19.620944 20.871543)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.17902      -0.26084      -0.40104
Nuclear contribution   :     -4.91204       0.31537      -7.80921
                        -----------------------------------------
Total Dipole Moment    :     -5.09106       0.05453      -8.21025
                        -----------------------------------------
Magnitude (a.u.)       :      9.66075
Magnitude (Debye)      :     24.55568



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002209     0.001745     0.001504 
Rotational constants in MHz :    66.226408    52.327330    45.078918 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -7.369338    -6.241417    -0.260228 
x,y,z [Debye]:   -18.731368   -15.864422    -0.661447 

 

Timings for individual modules:

Sum of individual times         ...      748.730 sec (=  12.479 min)
GTO integral calculation        ...       12.254 sec (=   0.204 min)   1.6 %
SCF iterations                  ...      561.227 sec (=   9.354 min)  75.0 %
SCF Gradient evaluation         ...      175.249 sec (=   2.921 min)  23.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 36 seconds 43 msec
