
                                 *****************
                                 * 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 = final057.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.82  11.05  9.1  #1
| 28>   H  9.23  11.42  10.01  #2
| 29>   H  9.21  10.57  8.38  #3
| 30>   C  10.95  10.12  9.53  #4
| 31>   H  10.48  9.2  9.89  #5
| 32>   H  11.57  10.02  8.64  #6
| 33>   C  11.98  10.52  10.57  #7
| 34>   H  12.64  11.26  10.08  #8
| 35>   H  12.66  9.67  10.82  #9
| 36>   C  11.39  11.12  11.85  #10
| 37>   H  10.28  11.27  11.73  #11
| 38>   H  11.96  12  12.12  #12
| 39>   O  11.53  10.07  12.89  #13
| 40>   H  11.33  10.52  13.7  #14
| 41>   O  10.43  12.23  8.56  #15
| 42>   H  9.69  12.67  8.16  #16
| 43>   O  12.98  7.88  12.29  #17
| 44>   H  12.42  8.62  12.52  #18
| 45>   H  12.47  7.2  11.75  #19
| 46>   O  14.6  13.05  10.12  #20
| 47>   H  15.42  13.44  9.8  #21
| 48>   H  14.86  12.72  11  #22
| 49>   O  8.89  12.96  6.29  #23
| 50>   H  9.69  12.86  5.8  #24
| 51>   H  8.18  12.98  5.59  #25
| 52>   O  15.35  9.1  11.28  #26
| 53>   H  14.48  8.64  11.31  #27
| 54>   H  15.26  9.78  10.59  #28
| 55>   O  8.82  14.1  11.45  #29
| 56>   H  8.9  15.1  11.48  #30
| 57>   H  8.32  13.91  10.6  #31
| 58>   O  15.14  10.37  8.73  #32
| 59>   H  14.36  9.85  8.49  #33
| 60>   H  14.93  11.29  8.76  #34
| 61>   O  17.98  10.58  9.19  #35
| 62>   H  17.21  10.04  9.17  #36
| 63>   H  18  11.01  8.33  #37
| 64>   O  5.5  13.75  10.65  #38
| 65>   H  5.87  14.35  11.32  #39
| 66>   H  5.47  12.9  11.13  #40
| 67>   O  9.35  16.8  13.14  #41
| 68>   H  9.72  16.18  13.89  #42
| 69>   H  8.54  17.21  13.48  #43
| 70>   O  15.65  7.08  8.77  #44
| 71>   H  15.45  7.15  9.72  #45
| 72>   H  14.82  6.74  8.48  #46
| 73>   O  6.29  12.59  4.3  #47
| 74>   H  5.8  12.36  5.03  #48
| 75>   H  6.49  11.71  3.86  #49
| 76>   O  11.6  9.86  16.67  #50
| 77>   H  12.1  9.14  16.36  #51
| 78>   H  12.19  10.54  16.48  #52
| 79>   O  11.29  5.85  11.42  #53
| 80>   H  10.74  6.15  12.21  #54
| 81>   H  11.66  4.97  11.67  #55
| 82>   O  14.76  9.74  14.42  #56
| 83>   H  14.57  9.62  13.47  #57
| 84>   H  15.62  9.26  14.55  #58
| 85>   O  18.01  7.72  10.95  #59
| 86>   H  18.29  7.28  11.76  #60
| 87>   H  17.18  8.26  11.16  #61
| 88>   O  9.51  9.65  5.29  #62
| 89>   H  9.32  10.53  5.5  #63
| 90>   H  8.83  9.17  5.76  #64
| 91>   O  11.37  6.7  8.78  #65
| 92>   H  11.39  6.38  9.7  #66
| 93>   H  10.46  6.88  8.63  #67
| 94>   O  8.87  15.85  7.03  #68
| 95>   H  8.23  16.13  7.67  #69
| 96>   H  8.65  15.03  6.57  #70
| 97>   O  8.59  9.49  14.33  #71
| 98>   H  8.28  9.16  13.47  #72
| 99>   H  7.99  9.15  14.97  #73
|100>   O  8.65  16.57  9.95  #74
|101>   H  8.38  17.49  9.72  #75
|102>   H  9.5  16.34  9.57  #76
|103>   O  10.12  11.7  14.79  #77
|104>   H  9.39  11.02  14.74  #78
|105>   H  9.62  12.5  14.59  #79
|106>   O  14.94  6.45  13.69  #80
|107>   H  15.28  5.86  13.07  #81
|108>   H  14.33  7.03  13.26  #82
|109>   O  11.3  12.96  4.5  #83
|110>   H  11.45  12.31  3.79  #84
|111>   H  11.41  13.84  4.16  #85
|112>   O  13.18  8.34  7.54  #86
|113>   H  12.48  7.92  8.05  #87
|114>   H  12.76  9.08  7.13  #88
|115>   O  16.54  14.52  8.6  #89
|116>   H  16.66  14.62  7.64  #90
|117>   H  17.39  14.3  8.94  #91
|118>   O  8.25  13.43  13.88  #92
|119>   H  8.45  13.4  12.9  #93
|120>   H  7.49  12.86  14.03  #94
|121>   O  14.94  12.31  13.14  #95
|122>   H  14.17  12.9  13.17  #96
|123>   H  15.04  11.76  13.94  #97
|124>   O  10.73  7.33  14.05  #98
|125>   H  10.65  8.25  13.7  #99
|126>   H  11.66  7.29  14.34  #100
|127>   O  12.76  13.08  7.91  #101
|128>   H  13.25  13.19  8.77  #102
|129>   H  11.92  12.73  8.16  #103
|130>   O  12.68  10.84  6.11  #104
|131>   H  12.22  10.67  5.29  #105
|132>   H  12.54  11.81  6.17  #106
|133>   O  6.18  15.25  12.92  #107
|134>   H  5.58  15.1  13.7  #108
|135>   H  7.04  14.8  13.1  #109
|136>   Q  0.6645  13.15$  2.07$  11.34$
|137>   Q  0.6645  13.74$  1.64$  10.07$
|138>   Q  -1.3290  13.6$  1.55$  10.89$
|139>   Q  0.6645  9.31$  19.66$  9.33$
|140>   Q  0.6645  9.91$  19.33$  10.66$
|141>   Q  -1.3290  9.39$  19.76$  10.18$
|142>   Q  0.6645  13$  11.53$  0.28$
|143>   Q  0.6645  13.61$  12.28$  1.41$
|144>   Q  -1.3290  13.2$  11.63$  1.07$
|145>   Q  0.6645  2.49$  10.1$  11.97$
|146>   Q  0.6645  1.75$  11.13$  11.08$
|147>   Q  -1.3290  2.3$  10.88$  11.71$
|148>   Q  0.6645  12.32$  6.04$  19.64$
|149>   Q  0.6645  12.83$  5.24$  18.33$
|150>   Q  -1.3290  12.73$  5.93$  18.84$
|151>   Q  0.6645  18.53$  8.87$  5.88$
|152>   Q  0.6645  19.86$  9.46$  5.31$
|153>   Q  -1.3290  19.02$  9.41$  5.44$
|154>   Q  0.6645  17.81$  12.19$  18.24$
|155>   Q  0.6645  17.51$  12.49$  16.88$
|156>   Q  -1.3290  17.33$  12.54$  17.66$
|157>   Q  0.6645  10.98$  18.72$  16.71$
|158>   Q  0.6645  10.12$  17.88$  15.72$
|159>   Q  -1.3290  10.28$  18.4$  16.36$
|160>   Q  0.6645  10.41$  15.44$  3.02$
|161>   Q  0.6645  11.02$  14.99$  1.67$
|162>   Q  -1.3290  11.02$  15.21$  2.48$
|163>   Q  0.6645  2.42$  14.17$  9.61$
|164>   Q  0.6645  3.88$  14.33$  10.11$
|165>   Q  -1.3290  3.11$  14.61$  9.88$
|166>   Q  0.6645  9.06$  7.81$  1.82$
|167>   Q  0.6645  10.43$  7.24$  1.19$
|168>   Q  -1.3290  9.65$  7.68$  1.2$
|169>   Q  0.6645  8.34$  5.67$  8.69$
|170>   Q  0.6645  8.17$  7.18$  8.64$
|171>   Q  -1.3290  8.48$  6.49$  8.96$
|172>   Q  0.6645  6.3$  16.42$  16.34$
|173>   Q  0.6645  4.95$  16.99$  15.47$
|174>   Q  -1.3290  5.67$  17$  16.03$
|175>   Q  0.6645  16.38$  7.68$  7.22$
|176>   Q  0.6645  17.05$  6.92$  6.02$
|177>   Q  -1.3290  16.67$  7.61$  6.43$
|178>   Q  0.6645  18.98$  10.04$  14.59$
|179>   Q  0.6645  19.05$  8.43$  14.45$
|180>   Q  -1.3290  19.32$  9.25$  14.45$
|181>   Q  0.6645  1.27$  11.74$  7.37$
|182>   Q  0.6645  1.89$  11.32$  8.52$
|183>   Q  -1.3290  1.91$  11.49$  7.76$
|184>   Q  0.6645  12.84$  3.33$  17.16$
|185>   Q  0.6645  11.85$  2.58$  17.97$
|186>   Q  -1.3290  12.55$  3.01$  17.88$
|187>   Q  0.6645  5.5$  4.02$  8.24$
|188>   Q  0.6645  4.61$  3.66$  6.88$
|189>   Q  -1.3290  4.91$  4.15$  7.57$
|190>   Q  0.6645  6.79$  4.96$  14.95$
|191>   Q  0.6645  6.14$  3.52$  15.36$
|192>   Q  -1.3290  6.68$  4.26$  15.42$
|193>   Q  0.6645  5.64$  12.29$  18.55$
|194>   Q  0.6645  5.31$  11.13$  19.38$
|195>   Q  -1.3290  5.33$  11.93$  19.23$
|196>   Q  0.6645  5.85$  12.8$  9.11$
|197>   Q  0.6645  5.58$  12.31$  7.71$
|198>   Q  -1.3290  5.92$  12.29$  8.48$
|199>   Q  0.6645  13.52$  3.89$  12.79$
|200>   Q  0.6645  12.33$  3.1$  13.42$
|201>   Q  -1.3290  12.78$  3.48$  12.78$
|202>   Q  0.6645  9.54$  2.1$  18.61$
|203>   Q  0.6645  9.76$  2.64$  17.23$
|204>   Q  -1.3290  9.79$  2.07$  17.84$
|205>   Q  0.6645  5.98$  10.56$  12.23$
|206>   Q  0.6645  4.57$  11$  11.95$
|207>   Q  -1.3290  5.39$  11.1$  12.08$
|208>   Q  0.6645  10.08$  17.65$  4.54$
|209>   Q  0.6645  9.91$  16.54$  5.57$
|210>   Q  -1.3290  10.07$  16.85$  4.81$
|211>   Q  0.6645  12.69$  20.57$  6.19$
|212>   Q  0.6645  12.54$  21.86$  5.38$
|213>   Q  -1.3290  12.39$  21.35$  6.01$
|214>   Q  0.6645  6.68$  8.25$  12.05$
|215>   Q  0.6645  7.27$  9.15$  10.98$
|216>   Q  -1.3290  7.2$  8.85$  11.75$
|217>   Q  0.6645  12.23$  17.25$  4.95$
|218>   Q  0.6645  13.36$  16.45$  5.53$
|219>   Q  -1.3290  13.04$  17.09$  5.06$
|220>   Q  0.6645  17.47$  14.62$  5.32$
|221>   Q  0.6645  16.13$  13.75$  5.09$
|222>   Q  -1.3290  16.7$  14.26$  5.49$
|223>   Q  0.6645  6.95$  19.6$  3.58$
|224>   Q  0.6645  6.37$  18.33$  4.28$
|225>   Q  -1.3290  6.76$  19.09$  4.19$
|226>   Q  0.6645  9.89$  17.96$  7.75$
|227>   Q  0.6645  11.19$  18.88$  7.77$
|228>   Q  -1.3290  10.31$  18.69$  7.76$
|229>   Q  0.6645  12.56$  20.42$  12.53$
|230>   Q  0.6645  13.28$  21.77$  12.2$
|231>   Q  -1.3290  12.75$  21.22$  12.62$
|232>   Q  0.6645  12$  15.04$  9.19$
|233>   Q  0.6645  12.34$  16.22$  10.11$
|234>   Q  -1.3290  11.83$  15.77$  9.61$
|235>   Q  0.6645  9.83$  4.83$  16.45$
|236>   Q  0.6645  8.6$  4.06$  15.81$
|237>   Q  -1.3290  9.41$  4.17$  16.11$
|238>   Q  0.6645  16.65$  5.51$  17.26$
|239>   Q  0.6645  16.46$  4.22$  17.86$
|240>   Q  -1.3290  16.71$  4.7$  17.25$
|241>   Q  0.6645  6.91$  6.69$  1.75$
|242>   Q  0.6645  6.73$  7.02$  3.12$
|243>   Q  -1.3290  7.13$  6.64$  2.53$
|244>   Q  0.6645  7.18$  8.57$  7.37$
|245>   Q  0.6645  7.16$  7.37$  6.43$
|246>   Q  -1.3290  7.52$  8.02$  6.84$
|247>   Q  0.6645  9.93$  11.68$  19.24$
|248>   Q  0.6645  10.59$  12.65$  20.21$
|249>   Q  -1.3290  10.59$  12.01$  19.68$
|250>   Q  0.6645  -0.08$  10.13$  10.67$
|251>   Q  0.6645  -0.07$  10.42$  9.21$
|252>   Q  -1.3290  0.21$  10.51$  10.02$
|253>   Q  0.6645  14.88$  8.09$  21.24$
|254>   Q  0.6645  14.38$  8.06$  19.81$
|255>   Q  -1.3290  14.29$  8.19$  20.61$
|256>   Q  0.6645  18.41$  12.51$  14.51$
|257>   Q  0.6645  19.46$  12.21$  15.62$
|258>   Q  -1.3290  18.67$  12.25$  15.27$
|259>   Q  0.6645  15.53$  20.24$  10.92$
|260>   Q  0.6645  15.21$  18.73$  10.44$
|261>   Q  -1.3290  15.42$  19.59$  10.36$
|262>   Q  0.6645  13.64$  7.57$  15.46$
|263>   Q  0.6645  13.25$  6.97$  16.77$
|264>   Q  -1.3290  13.1$  7.41$  16.06$
|265>   Q  0.6645  14.43$  6.87$  4.87$
|266>   Q  0.6645  13.53$  7.32$  5.98$
|267>   Q  -1.3290  13.75$  6.81$  5.35$
|268>   Q  0.6645  8.86$  5.09$  20.6$
|269>   Q  0.6645  9.63$  6.23$  21.32$
|270>   Q  -1.3290  8.96$  5.87$  20.9$
|271>   Q  0.6645  19.95$  17$  16.25$
|272>   Q  0.6645  19.25$  16.25$  15.11$
|273>   Q  -1.3290  19.28$  16.76$  15.79$
|274>   Q  0.6645  8.07$  6.02$  12.65$
|275>   Q  0.6645  8.34$  6.23$  11.08$
|276>   Q  -1.3290  8.12$  5.82$  11.79$
|277>   Q  0.6645  6.7$  6$  18$
|278>   Q  0.6645  5.95$  4.94$  17.2$
|279>   Q  -1.3290  6.05$  5.48$  17.84$
|280>   Q  0.6645  17.35$  4.68$  5.28$
|281>   Q  0.6645  18.7$  5.35$  5.05$
|282>   Q  -1.3290  17.91$  5.28$  5.31$
|283>   Q  0.6645  14.98$  10.75$  19.01$
|284>   Q  0.6645  15.91$  11.2$  17.89$
|285>   Q  -1.3290  15.38$  10.65$  18.29$
|286>   Q  0.6645  10.6$  4.26$  2.47$
|287>   Q  0.6645  11.27$  3.09$  1.73$
|288>   Q  -1.3290  10.63$  3.57$  1.99$
|289>   Q  0.6645  15.82$  9.06$  5.56$
|290>   Q  0.6645  14.81$  10.2$  5.77$
|291>   Q  -1.3290  15.4$  9.78$  5.33$
|292>   Q  0.6645  16.63$  8.13$  15.98$
|293>   Q  0.6645  16.64$  7.54$  14.65$
|294>   Q  -1.3290  16.95$  7.94$  15.25$
|295>   Q  0.6645  13.48$  15.16$  13.99$
|296>   Q  0.6645  12.03$  14.91$  13.33$
|297>   Q  -1.3290  12.8$  14.75$  13.71$
|298>   Q  0.6645  20.46$  8.2$  8.78$
|299>   Q  0.6645  19.26$  9.27$  8.98$
|300>   Q  -1.3290  20.07$  9$  8.84$
|301>   Q  0.6645  5.64$  8.85$  9.04$
|302>   Q  0.6645  6.23$  10.32$  8.85$
|303>   Q  -1.3290  6.24$  9.46$  8.97$
|304>   Q  0.6645  5.09$  7.16$  5.85$
|305>   Q  0.6645  5.42$  5.86$  6.47$
|306>   Q  -1.3290  5.45$  6.42$  5.86$
|307>   Q  0.6645  13.93$  14.96$  21.64$
|308>   Q  0.6645  13.52$  14.67$  20.2$
|309>   Q  -1.3290  13.38$  14.8$  21.02$
|310>   Q  0.6645  4.87$  8.72$  20.65$
|311>   Q  0.6645  6.28$  8.91$  20.11$
|312>   Q  -1.3290  5.58$  9.18$  20.42$
|313>   Q  0.6645  18.24$  14.79$  13.05$
|314>   Q  0.6645  18.36$  16.37$  12.72$
|315>   Q  -1.3290  18.46$  15.63$  13.18$
|316>   Q  0.6645  15.03$  17.48$  17.16$
|317>   Q  0.6645  16.16$  16.55$  17.16$
|318>   Q  -1.3290  15.42$  16.78$  16.95$
|319>   Q  0.6645  13.36$  1.59$  4.21$
|320>   Q  0.6645  12.77$  2.4$  5.44$
|321>   Q  -1.3290  13.35$  1.96$  5$
|322>   Q  0.6645  11.57$  14.06$  21.18$
|323>   Q  0.6645  10.14$  14.68$  21.41$
|324>   Q  -1.3290  10.74$  14.08$  21.37$
|325>   Q  0.6645  14.25$  1.52$  7.17$
|326>   Q  0.6645  13.62$  0.52$  8.03$
|327>   Q  -1.3290  14.03$  1.23$  7.88$
|328>   Q  0.6645  15.83$  19.6$  7.78$
|329>   Q  0.6645  16.22$  18.22$  8.51$
|330>   Q  -1.3290  16.16$  18.79$  7.86$
|331>   Q  0.6645  2.8$  19.35$  4.99$
|332>   Q  0.6645  3.92$  19.05$  5.98$
|333>   Q  -1.3290  3.2$  18.89$  5.6$
|334>   Q  0.6645  4.61$  16.78$  5.44$
|335>   Q  0.6645  5.93$  16.3$  4.73$
|336>   Q  -1.3290  5.24$  16.74$  4.84$
|337>   Q  0.6645  19.78$  13.12$  4.02$
|338>   Q  0.6645  19.98$  12.37$  5.38$
|339>   Q  -1.3290  20.21$  12.73$  4.64$
|340>   Q  0.6645  13.89$  17.83$  12.03$
|341>   Q  0.6645  12.46$  17.97$  11.43$
|342>   Q  -1.3290  13.29$  17.76$  11.44$
|343>   Q  0.6645  16.58$  3.99$  9.08$
|344>   Q  0.6645  15.21$  3.92$  8.72$
|345>   Q  -1.3290  15.81$  3.98$  9.28$
|346>   Q  0.6645  15.59$  4.14$  11.39$
|347>   Q  0.6645  16.23$  3.89$  12.72$
|348>   Q  -1.3290  15.63$  4.15$  12.21$
|349>   Q  0.6645  4.61$  12.16$  0.28$
|350>   Q  0.6645  5.08$  10.65$  0.03$
|351>   Q  -1.3290  4.71$  11.31$  0.47$
|352>   Q  0.6645  7.08$  1.96$  11.4$
|353>   Q  0.6645  7.94$  3.25$  11.51$
|354>   Q  -1.3290  7.37$  2.68$  11.72$
|355>   Q  0.6645  14.74$  16.7$  10.12$
|356>   Q  0.6645  15.96$  16.01$  9.42$
|357>   Q  -1.3290  15.52$  16.63$  9.85$
|358>   Q  0.6645  20.47$  9.16$  12.79$
|359>   Q  0.6645  20.19$  8.83$  11.38$
|360>   Q  -1.3290  20.68$  9$  12.02$
|361>   Q  0.6645  10.11$  4.21$  10.66$
|362>   Q  0.6645  10.11$  2.66$  10.27$
|363>   Q  -1.3290  9.88$  3.48$  10.25$
|364>   Q  0.6645  16.77$  11.53$  3.16$
|365>   Q  0.6645  17.26$  10.15$  3.68$
|366>   Q  -1.3290  17.12$  10.75$  3.09$
|367>   Q  0.6645  14.63$  14.4$  1.77$
|368>   Q  0.6645  13.27$  14.13$  2.54$
|369>   Q  -1.3290  14.02$  13.92$  2.12$
|370>   Q  0.6645  7.55$  10.8$  2.11$
|371>   Q  0.6645  6.07$  11.06$  2.07$
|372>   Q  -1.3290  6.76$  10.66$  2.35$
|373>   Q  0.6645  10.88$  7.19$  17.11$
|374>   Q  0.6645  10.08$  7.11$  15.78$
|375>   Q  -1.3290  10.19$  7.01$  16.65$
|376>   Q  0.6645  20.41$  15.72$  10.74$
|377>   Q  0.6645  21.82$  16.24$  11.21$
|378>   Q  -1.3290  21.25$  15.91$  10.67$
|379>   Q  0.6645  12.55$  11.18$  20.12$
|380>   Q  0.6645  13.48$  10.05$  20.49$
|381>   Q  -1.3290  13.3$  10.84$  20.39$
|382>   Q  0.6645  19.11$  13.45$  10.07$
|383>   Q  0.6645  19.45$  14.4$  8.96$
|384>   Q  -1.3290  19.07$  14.19$  9.66$
|385>   Q  0.6645  11.08$  12.67$  17.38$
|386>   Q  0.6645  11.24$  12.98$  15.9$
|387>   Q  -1.3290  11.34$  13.1$  16.73$
|388>   Q  0.6645  9.07$  8.69$  21.15$
|389>   Q  0.6645  8.36$  10.02$  20.78$
|390>   Q  -1.3290  8.59$  9.21$  20.67$
|391>   Q  0.6645  5.84$  9.04$  15.85$
|392>   Q  0.6645  6.75$  9.09$  17.12$
|393>   Q  -1.3290  6.57$  9$  16.29$
|394>   Q  0.6645  7.43$  14.26$  16.53$
|395>   Q  0.6645  8.14$  15.44$  17.3$
|396>   Q  -1.3290  7.72$  15.06$  16.66$
|397>   Q  0.6645  5.5$  12.04$  13.93$
|398>   Q  0.6645  4.93$  12.77$  15.1$
|399>   Q  -1.3290  5.54$  12.54$  14.6$
|400>   Q  0.6645  4.36$  4.5$  3.43$
|401>   Q  0.6645  5.43$  5.51$  3.4$
|402>   Q  -1.3290  4.88$  5.02$  3.05$
|403>   Q  0.6645  4.73$  4.44$  11.27$
|404>   Q  0.6645  6.13$  4.65$  11.03$
|405>   Q  -1.3290  5.36$  4.92$  11.01$
|406>   Q  0.6645  15.84$  7.47$  18.32$
|407>   Q  0.6645  15.52$  8.88$  17.73$
|408>   Q  -1.3290  15.6$  8.02$  17.69$
|409>   Q  0.6645  17.74$  12.91$  6.27$
|410>   Q  0.6645  18.33$  11.43$  5.91$
|411>   Q  -1.3290  18.17$  12.15$  6.38$
|412>   Q  0.6645  1.5$  12.32$  13.62$
|413>   Q  0.6645  1.25$  13.55$  14.65$
|414>   Q  -1.3290  1.42$  12.71$  14.4$
|415>   Q  0.6645  4.05$  16.1$  7.67$
|416>   Q  0.6645  2.73$  15.81$  7.22$
|417>   Q  -1.3290  3.54$  15.8$  7.08$
|418>   Q  0.6645  10.72$  20.95$  14.31$
|419>   Q  0.6645  9.76$  20$  14.92$
|420>   Q  -1.3290  10.05$  20.44$  14.31$
|421>   Q  0.6645  5.74$  17.69$  9.18$
|422>   Q  0.6645  5.58$  17.84$  7.59$
|423>   Q  -1.3290  5.67$  17.43$  8.38$
|424>   Q  0.6645  3.57$  7.19$  8.84$
|425>   Q  0.6645  4.67$  6.65$  9.82$
|426>   Q  -1.3290  4.24$  7.25$  9.37$
|427>   Q  0.6645  2.92$  10.33$  5.71$
|428>   Q  0.6645  2.86$  8.84$  5.36$
|429>   Q  -1.3290  3.19$  9.64$  5.33$
|430>   Q  0.6645  6.62$  11.94$  16.57$
|431>   Q  0.6645  7.71$  11.88$  17.54$
|432>   Q  -1.3290  7$  12.17$  17.26$
|433>   Q  0.6645  14.78$  2.87$  4.95$
|434>   Q  0.6645  15.64$  3.34$  3.79$
|435>   Q  -1.3290  15.39$  3.33$  4.57$
|436>   Q  0.6645  9.25$  15.49$  15.71$
|437>   Q  0.6645  10.79$  15$  15.92$
|438>   Q  -1.3290  10.14$  15.47$  15.59$
|439>   Q  0.6645  16.94$  17.3$  11.29$
|440>   Q  0.6645  16.82$  17.76$  12.61$
|441>   Q  -1.3290  17.24$  17.66$  11.9$
|442>   Q  0.6645  14.97$  12.16$  20.85$
|443>   Q  0.6645  15.59$  13.34$  20.17$
|444>   Q  -1.3290  15.54$  12.76$  20.75$
|445>   Q  0.6645  7.75$  15.17$  3.45$
|446>   Q  0.6645  8.22$  16.14$  4.43$
|447>   Q  -1.3290  7.73$  15.53$  4.19$
|448>   Q  0.6645  6.13$  18.61$  11.47$
|449>   Q  0.6645  6.19$  19.85$  10.5$
|450>   Q  -1.3290  5.94$  19.07$  10.73$
|451>   Q  0.6645  20.36$  11.76$  11$
|452>   Q  0.6645  19.12$  11.26$  10.29$
|453>   Q  -1.3290  19.6$  11.84$  10.65$
|454>   Q  0.6645  6.66$  12.19$  20.58$
|455>   Q  0.6645  7.25$  12.06$  22.05$
|456>   Q  -1.3290  7.26$  12.01$  21.19$
|457>   Q  0.6645  10.5$  6.28$  3.8$
|458>   Q  0.6645  9.16$  5.95$  3.05$
|459>   Q  -1.3290  9.87$  5.8$  3.47$
|460>   Q  0.6645  5.63$  13.94$  3.17$
|461>   Q  0.6645  4.87$  15.26$  3.26$
|462>   Q  -1.3290  5.15$  14.56$  2.87$
|463>   Q  0.6645  17.4$  5.87$  8.75$
|464>   Q  0.6645  18.08$  5.29$  7.58$
|465>   Q  -1.3290  18$  5.41$  8.38$
|466>   Q  0.6645  15.22$  19.18$  13.92$
|467>   Q  0.6645  14.97$  17.67$  13.99$
|468>   Q  -1.3290  15.04$  18.42$  13.6$
|469>   Q  0.6645  6.22$  1.68$  5.39$
|470>   Q  0.6645  7.59$  2.34$  5.19$
|471>   Q  -1.3290  7.06$  1.72$  5.35$
|472>   Q  0.6645  17.88$  3.76$  15.04$
|473>   Q  0.6645  17.85$  2.86$  13.79$
|474>   Q  -1.3290  17.69$  3.54$  14.22$
|475>   Q  0.6645  13.76$  18.97$  8.14$
|476>   Q  0.6645  13.44$  18.32$  6.85$
|477>   Q  -1.3290  13.31$  18.9$  7.45$
|478>   Q  0.6645  2.25$  16.89$  12.17$
|479>   Q  0.6645  2.5$  16.23$  10.7$
|480>   Q  -1.3290  2.17$  16.74$  11.33$
|481>   Q  0.6645  2.18$  6.96$  6.48$
|482>   Q  0.6645  1.65$  6.7$  5.05$
|483>   Q  -1.3290  1.95$  7.19$  5.68$
|484>   Q  0.6645  15.44$  15.9$  15.16$
|485>   Q  0.6645  15.75$  15.11$  13.83$
|486>   Q  -1.3290  15.35$  15.71$  14.33$
|487>   Q  0.6645  10.49$  19.33$  12.73$
|488>   Q  0.6645  10.6$  17.93$  12.52$
|489>   Q  -1.3290  10.78$  18.69$  12.3$
|490>   Q  0.6645  14.57$  12.75$  3.61$
|491>   Q  0.6645  15.17$  11.53$  4.43$
|492>   Q  -1.3290  15.09$  12.35$  4.17$
|493>   Q  0.6645  19.87$  6.12$  8.74$
|494>   Q  0.6645  20.97$  6.13$  7.7$
|495>   Q  -1.3290  20.58$  6.41$  8.38$
|496>   Q  0.6645  2.03$  7.96$  11.56$
|497>   Q  0.6645  3.29$  8.33$  10.71$
|498>   Q  -1.3290  2.8$  8.3$  11.4$
|499>   Q  0.6645  14.96$  9.71$  2.87$
|500>   Q  0.6645  14.14$  9.87$  1.6$
|501>   Q  -1.3290  14.49$  9.44$  2.21$
|502>   Q  0.6645  17.5$  14.48$  17.64$
|503>   Q  0.6645  18.25$  15.71$  17.08$
|504>   Q  -1.3290  17.74$  15.28$  17.59$
|505>   Q  0.6645  11$  0.64$  7.5$
|506>   Q  0.6645  10.51$  0.77$  8.97$
|507>   Q  -1.3290  10.61$  0.98$  8.16$
|508>   Q  0.6645  6.58$  17.15$  13.19$
|509>   Q  0.6645  6.42$  18.62$  13.69$
|510>   Q  -1.3290  6.63$  18$  13.13$
|511>   Q  0.6645  12.52$  7.01$  21.62$
|512>   Q  0.6645  12.43$  5.61$  22.22$
|513>   Q  -1.3290  12.13$  6.3$  21.82$
|514>   Q  0.6645  9.8$  10.25$  17.48$
|515>   Q  0.6645  8.89$  9.72$  18.46$
|516>   Q  -1.3290  9.16$  10.33$  17.99$
|517>   Q  0.6645  14.91$  4.61$  16.44$
|518>   Q  0.6645  13.91$  4.75$  15.4$
|519>   Q  -1.3290  14.16$  4.67$  16.16$
|520>   Q  0.6645  8.17$  7.29$  19.11$
|521>   Q  0.6645  8.4$  7.09$  17.63$
|522>   Q  -1.3290  7.94$  7.23$  18.31$
|523>   Q  0.6645  10.85$  3.28$  15.13$
|524>   Q  0.6645  11.8$  2.02$  15.44$
|525>   Q  -1.3290  11.57$  2.78$  15.1$
|526>   Q  0.6645  19.43$  15.85$  7.07$
|527>   Q  0.6645  20.95$  15.35$  7.07$
|528>   Q  -1.3290  20.12$  15.34$  7.24$
|529>   Q  0.6645  6.79$  15.71$  1.67$
|530>   Q  0.6645  6.53$  17.1$  1.06$
|531>   Q  -1.3290  7$  16.51$  1.44$
|532>   Q  0.6645  4.03$  7.43$  12.71$
|533>   Q  0.6645  4.91$  6.34$  12.04$
|534>   Q  -1.3290  4.62$  6.84$  12.67$
|535>   Q  0.6645  6.74$  16.16$  19.68$
|536>   Q  0.6645  8.2$  16.41$  19.96$
|537>   Q  -1.3290  7.54$  16.27$  19.46$
|538>   Q  0.6645  16.01$  17.53$  3.42$
|539>   Q  0.6645  14.6$  17.15$  3.85$
|540>   Q  -1.3290  15.25$  17.13$  3.36$
|541>   Q  0.6645  14.55$  15.26$  17.7$
|542>   Q  0.6645  13.27$  14.34$  17.81$
|543>   Q  -1.3290  13.95$  14.77$  18.1$
|544>   Q  0.6645  14.78$  7.37$  2.45$
|545>   Q  0.6645  16.26$  6.89$  2.77$
|546>   Q  -1.3290  15.39$  6.78$  2.7$
|547>   Q  0.6645  3.53$  12.68$  6.73$
|548>   Q  0.6645  4.24$  14.08$  6.43$
|549>   Q  -1.3290  4.2$  13.22$  6.51$
|550>   Q  0.6645  3.23$  12.49$  17.06$
|551>   Q  0.6645  2.67$  12.4$  15.59$
|552>   Q  -1.3290  3.23$  12.23$  16.22$
|553>   Q  0.6645  11.31$  9.73$  3.13$
|554>   Q  0.6645  12.28$  10.68$  2.37$
|555>   Q  -1.3290  11.69$  10.45$  2.97$
|556>   Q  0.6645  11.63$  19.35$  2.51$
|557>   Q  0.6645  10.51$  19.92$  3.5$
|558>   Q  -1.3290  10.89$  19.75$  2.77$
|559>   Q  0.6645  20.89$  12.62$  7.26$
|560>   Q  0.6645  20.44$  11.2$  7.52$
|561>   Q  -1.3290  21.02$  11.8$  7.44$
|562>   Q  0.6645  2.12$  5.68$  8.53$
|563>   Q  0.6645  0.95$  6.58$  8.3$
|564>   Q  -1.3290  1.75$  6.37$  8.28$
|565>   Q  0.6645  8.22$  3.69$  8.89$
|566>   Q  0.6645  7.76$  3.48$  7.42$
|567>   Q  -1.3290  7.67$  3.64$  8.23$
|568>   Q  0.6645  8.75$  13.12$  1.93$
|569>   Q  0.6645  8.4$  14.34$  1.14$
|570>   Q  -1.3290  8.32$  13.8$  1.76$
|571>   Q  0.6645  17.63$  17.8$  6.58$
|572>   Q  0.6645  17.15$  16.51$  5.79$
|573>   Q  -1.3290  17.71$  17.06$  6.13$
|574>   Q  0.6645  11.06$  3.1$  7.34$
|575>   Q  0.6645  11.39$  4.56$  6.82$
|576>   Q  -1.3290  11.35$  3.7$  6.81$
|577>   Q  0.6645  5$  8.79$  4.18$
|578>   Q  0.6645  6.01$  8.99$  3.04$
|579>   Q  -1.3290  5.48$  8.57$  3.53$
|580>   Q  0.6645  18.99$  5.66$  17.16$
|581>   Q  0.6645  18.54$  7.01$  16.45$
|582>   Q  -1.3290  18.85$  6.51$  17.07$
|583>   Q  0.6645  10.04$  0.14$  11.16$
|584>   Q  0.6645  11.36$  0.84$  11.51$
|585>   Q  -1.3290  10.58$  0.79$  11.16$
|586>   Q  0.6645  3.62$  10.35$  15.82$
|587>   Q  0.6645  3.49$  8.81$  15.66$
|588>   Q  -1.3290  3.89$  9.54$  15.69$
|589>   Q  0.6645  9.98$  10.77$  1.77$
|590>   Q  0.6645  9.41$  11.58$  0.56$
|591>   Q  -1.3290  9.42$  11.24$  1.33$
|592>   Q  0.6645  9.89$  3.58$  5.57$
|593>   Q  0.6645  8.89$  4.38$  4.9$
|594>   Q  -1.3290  9.09$  3.79$  5.39$
|595>   Q  0.6645  17.12$  1.6$  6.47$
|596>   Q  0.6645  16.21$  2.82$  6.37$
|597>   Q  -1.3290  16.79$  2.35$  6.71$
|598>   Q  0.6645  19.75$  6.29$  13.76$
|599>   Q  0.6645  18.45$  5.51$  13.78$
|600>   Q  -1.3290  19.05$  5.97$  13.43$
|601>   Q  0.6645  3.28$  10.42$  1.59$
|602>   Q  0.6645  2.97$  9.86$  3.02$
|603>   Q  -1.3290  3$  9.83$  2.16$
|604>   Q  0.6645  13.58$  14.57$  7.03$
|605>   Q  0.6645  14.89$  15.13$  6.25$
|606>   Q  -1.3290  14.15$  15.17$  6.74$
|607>   Q  0.6645  12.22$  7.69$  4.59$
|608>   Q  0.6645  10.73$  8.34$  4.8$
|609>   Q  -1.3290  11.39$  7.96$  4.38$
|610>   Q  0.6645  13.18$  3.87$  7.33$
|611>   Q  0.6645  14.19$  4.55$  6.31$
|612>   Q  -1.3290  13.92$  4.24$  7.09$
|613>   Q  0.6645  5.92$  6.68$  13.94$
|614>   Q  0.6645  6.92$  7.31$  15$
|615>   Q  -1.3290  6.64$  6.78$  14.38$
|616>   Q  0.6645  9.67$  19.37$  6.09$
|617>   Q  0.6645  8.55$  19.64$  5.06$
|618>   Q  -1.3290  9.34$  19.46$  5.3$
|619>   Q  0.6645  3.69$  17.87$  13.99$
|620>   Q  0.6645  3.04$  16.63$  14.64$
|621>   Q  -1.3290  3.68$  17.08$  14.28$
|622>   Q  0.6645  6.57$  20.58$  7.19$
|623>   Q  0.6645  5.95$  19.99$  5.85$
|624>   Q  -1.3290  5.96$  20.19$  6.7$
|625>   Q  0.6645  18.51$  7.72$  2.32$
|626>   Q  0.6645  17.38$  8.62$  2.08$
|627>   Q  -1.3290  17.72$  7.89$  2.26$
|628>   Q  0.6645  8.7$  16.63$  22.37$
|629>   Q  0.6645  10.14$  16.91$  21.79$
|630>   Q  -1.3290  9.38$  16.52$  21.83$
|631>   Q  0.6645  2$  14.13$  3.36$
|632>   Q  0.6645  3.02$  13.85$  2.4$
|633>   Q  -1.3290  2.3$  13.72$  2.72$
|634>   Q  0.6645  16.8$  12.57$  12.91$
|635>   Q  0.6645  18.15$  12.63$  11.97$
|636>   Q  -1.3290  17.64$  12.77$  12.65$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.820000   11.050000    9.100000
  H      9.230000   11.420000   10.010000
  H      9.210000   10.570000    8.380000
  C     10.950000   10.120000    9.530000
  H     10.480000    9.200000    9.890000
  H     11.570000   10.020000    8.640000
  C     11.980000   10.520000   10.570000
  H     12.640000   11.260000   10.080000
  H     12.660000    9.670000   10.820000
  C     11.390000   11.120000   11.850000
  H     10.280000   11.270000   11.730000
  H     11.960000   12.000000   12.120000
  O     11.530000   10.070000   12.890000
  H     11.330000   10.520000   13.700000
  O     10.430000   12.230000    8.560000
  H      9.690000   12.670000    8.160000
  O     12.980000    7.880000   12.290000
  H     12.420000    8.620000   12.520000
  H     12.470000    7.200000   11.750000
  O     14.600000   13.050000   10.120000
  H     15.420000   13.440000    9.800000
  H     14.860000   12.720000   11.000000
  O      8.890000   12.960000    6.290000
  H      9.690000   12.860000    5.800000
  H      8.180000   12.980000    5.590000
  O     15.350000    9.100000   11.280000
  H     14.480000    8.640000   11.310000
  H     15.260000    9.780000   10.590000
  O      8.820000   14.100000   11.450000
  H      8.900000   15.100000   11.480000
  H      8.320000   13.910000   10.600000
  O     15.140000   10.370000    8.730000
  H     14.360000    9.850000    8.490000
  H     14.930000   11.290000    8.760000
  O     17.980000   10.580000    9.190000
  H     17.210000   10.040000    9.170000
  H     18.000000   11.010000    8.330000
  O      5.500000   13.750000   10.650000
  H      5.870000   14.350000   11.320000
  H      5.470000   12.900000   11.130000
  O      9.350000   16.800000   13.140000
  H      9.720000   16.180000   13.890000
  H      8.540000   17.210000   13.480000
  O     15.650000    7.080000    8.770000
  H     15.450000    7.150000    9.720000
  H     14.820000    6.740000    8.480000
  O      6.290000   12.590000    4.300000
  H      5.800000   12.360000    5.030000
  H      6.490000   11.710000    3.860000
  O     11.600000    9.860000   16.670000
  H     12.100000    9.140000   16.360000
  H     12.190000   10.540000   16.480000
  O     11.290000    5.850000   11.420000
  H     10.740000    6.150000   12.210000
  H     11.660000    4.970000   11.670000
  O     14.760000    9.740000   14.420000
  H     14.570000    9.620000   13.470000
  H     15.620000    9.260000   14.550000
  O     18.010000    7.720000   10.950000
  H     18.290000    7.280000   11.760000
  H     17.180000    8.260000   11.160000
  O      9.510000    9.650000    5.290000
  H      9.320000   10.530000    5.500000
  H      8.830000    9.170000    5.760000
  O     11.370000    6.700000    8.780000
  H     11.390000    6.380000    9.700000
  H     10.460000    6.880000    8.630000
  O      8.870000   15.850000    7.030000
  H      8.230000   16.130000    7.670000
  H      8.650000   15.030000    6.570000
  O      8.590000    9.490000   14.330000
  H      8.280000    9.160000   13.470000
  H      7.990000    9.150000   14.970000
  O      8.650000   16.570000    9.950000
  H      8.380000   17.490000    9.720000
  H      9.500000   16.340000    9.570000
  O     10.120000   11.700000   14.790000
  H      9.390000   11.020000   14.740000
  H      9.620000   12.500000   14.590000
  O     14.940000    6.450000   13.690000
  H     15.280000    5.860000   13.070000
  H     14.330000    7.030000   13.260000
  O     11.300000   12.960000    4.500000
  H     11.450000   12.310000    3.790000
  H     11.410000   13.840000    4.160000
  O     13.180000    8.340000    7.540000
  H     12.480000    7.920000    8.050000
  H     12.760000    9.080000    7.130000
  O     16.540000   14.520000    8.600000
  H     16.660000   14.620000    7.640000
  H     17.390000   14.300000    8.940000
  O      8.250000   13.430000   13.880000
  H      8.450000   13.400000   12.900000
  H      7.490000   12.860000   14.030000
  O     14.940000   12.310000   13.140000
  H     14.170000   12.900000   13.170000
  H     15.040000   11.760000   13.940000
  O     10.730000    7.330000   14.050000
  H     10.650000    8.250000   13.700000
  H     11.660000    7.290000   14.340000
  O     12.760000   13.080000    7.910000
  H     13.250000   13.190000    8.770000
  H     11.920000   12.730000    8.160000
  O     12.680000   10.840000    6.110000
  H     12.220000   10.670000    5.290000
  H     12.540000   11.810000    6.170000
  O      6.180000   15.250000   12.920000
  H      5.580000   15.100000   13.700000
  H      7.040000   14.800000   13.100000
  Q     13.150000    2.070000   11.340000
  Q     13.740000    1.640000   10.070000
  Q     13.600000    1.550000   10.890000
  Q      9.310000   19.660000    9.330000
  Q      9.910000   19.330000   10.660000
  Q      9.390000   19.760000   10.180000
  Q     13.000000   11.530000    0.280000
  Q     13.610000   12.280000    1.410000
  Q     13.200000   11.630000    1.070000
  Q      2.490000   10.100000   11.970000
  Q      1.750000   11.130000   11.080000
  Q      2.300000   10.880000   11.710000
  Q     12.320000    6.040000   19.640000
  Q     12.830000    5.240000   18.330000
  Q     12.730000    5.930000   18.840000
  Q     18.530000    8.870000    5.880000
  Q     19.860000    9.460000    5.310000
  Q     19.020000    9.410000    5.440000
  Q     17.810000   12.190000   18.240000
  Q     17.510000   12.490000   16.880000
  Q     17.330000   12.540000   17.660000
  Q     10.980000   18.720000   16.710000
  Q     10.120000   17.880000   15.720000
  Q     10.280000   18.400000   16.360000
  Q     10.410000   15.440000    3.020000
  Q     11.020000   14.990000    1.670000
  Q     11.020000   15.210000    2.480000
  Q      2.420000   14.170000    9.610000
  Q      3.880000   14.330000   10.110000
  Q      3.110000   14.610000    9.880000
  Q      9.060000    7.810000    1.820000
  Q     10.430000    7.240000    1.190000
  Q      9.650000    7.680000    1.200000
  Q      8.340000    5.670000    8.690000
  Q      8.170000    7.180000    8.640000
  Q      8.480000    6.490000    8.960000
  Q      6.300000   16.420000   16.340000
  Q      4.950000   16.990000   15.470000
  Q      5.670000   17.000000   16.030000
  Q     16.380000    7.680000    7.220000
  Q     17.050000    6.920000    6.020000
  Q     16.670000    7.610000    6.430000
  Q     18.980000   10.040000   14.590000
  Q     19.050000    8.430000   14.450000
  Q     19.320000    9.250000   14.450000
  Q      1.270000   11.740000    7.370000
  Q      1.890000   11.320000    8.520000
  Q      1.910000   11.490000    7.760000
  Q     12.840000    3.330000   17.160000
  Q     11.850000    2.580000   17.970000
  Q     12.550000    3.010000   17.880000
  Q      5.500000    4.020000    8.240000
  Q      4.610000    3.660000    6.880000
  Q      4.910000    4.150000    7.570000
  Q      6.790000    4.960000   14.950000
  Q      6.140000    3.520000   15.360000
  Q      6.680000    4.260000   15.420000
  Q      5.640000   12.290000   18.550000
  Q      5.310000   11.130000   19.380000
  Q      5.330000   11.930000   19.230000
  Q      5.850000   12.800000    9.110000
  Q      5.580000   12.310000    7.710000
  Q      5.920000   12.290000    8.480000
  Q     13.520000    3.890000   12.790000
  Q     12.330000    3.100000   13.420000
  Q     12.780000    3.480000   12.780000
  Q      9.540000    2.100000   18.610000
  Q      9.760000    2.640000   17.230000
  Q      9.790000    2.070000   17.840000
  Q      5.980000   10.560000   12.230000
  Q      4.570000   11.000000   11.950000
  Q      5.390000   11.100000   12.080000
  Q     10.080000   17.650000    4.540000
  Q      9.910000   16.540000    5.570000
  Q     10.070000   16.850000    4.810000
  Q     12.690000   20.570000    6.190000
  Q     12.540000   21.860000    5.380000
  Q     12.390000   21.350000    6.010000
  Q      6.680000    8.250000   12.050000
  Q      7.270000    9.150000   10.980000
  Q      7.200000    8.850000   11.750000
  Q     12.230000   17.250000    4.950000
  Q     13.360000   16.450000    5.530000
  Q     13.040000   17.090000    5.060000
  Q     17.470000   14.620000    5.320000
  Q     16.130000   13.750000    5.090000
  Q     16.700000   14.260000    5.490000
  Q      6.950000   19.600000    3.580000
  Q      6.370000   18.330000    4.280000
  Q      6.760000   19.090000    4.190000
  Q      9.890000   17.960000    7.750000
  Q     11.190000   18.880000    7.770000
  Q     10.310000   18.690000    7.760000
  Q     12.560000   20.420000   12.530000
  Q     13.280000   21.770000   12.200000
  Q     12.750000   21.220000   12.620000
  Q     12.000000   15.040000    9.190000
  Q     12.340000   16.220000   10.110000
  Q     11.830000   15.770000    9.610000
  Q      9.830000    4.830000   16.450000
  Q      8.600000    4.060000   15.810000
  Q      9.410000    4.170000   16.110000
  Q     16.650000    5.510000   17.260000
  Q     16.460000    4.220000   17.860000
  Q     16.710000    4.700000   17.250000
  Q      6.910000    6.690000    1.750000
  Q      6.730000    7.020000    3.120000
  Q      7.130000    6.640000    2.530000
  Q      7.180000    8.570000    7.370000
  Q      7.160000    7.370000    6.430000
  Q      7.520000    8.020000    6.840000
  Q      9.930000   11.680000   19.240000
  Q     10.590000   12.650000   20.210000
  Q     10.590000   12.010000   19.680000
  Q     -0.080000   10.130000   10.670000
  Q     -0.070000   10.420000    9.210000
  Q      0.210000   10.510000   10.020000
  Q     14.880000    8.090000   21.240000
  Q     14.380000    8.060000   19.810000
  Q     14.290000    8.190000   20.610000
  Q     18.410000   12.510000   14.510000
  Q     19.460000   12.210000   15.620000
  Q     18.670000   12.250000   15.270000
  Q     15.530000   20.240000   10.920000
  Q     15.210000   18.730000   10.440000
  Q     15.420000   19.590000   10.360000
  Q     13.640000    7.570000   15.460000
  Q     13.250000    6.970000   16.770000
  Q     13.100000    7.410000   16.060000
  Q     14.430000    6.870000    4.870000
  Q     13.530000    7.320000    5.980000
  Q     13.750000    6.810000    5.350000
  Q      8.860000    5.090000   20.600000
  Q      9.630000    6.230000   21.320000
  Q      8.960000    5.870000   20.900000
  Q     19.950000   17.000000   16.250000
  Q     19.250000   16.250000   15.110000
  Q     19.280000   16.760000   15.790000
  Q      8.070000    6.020000   12.650000
  Q      8.340000    6.230000   11.080000
  Q      8.120000    5.820000   11.790000
  Q      6.700000    6.000000   18.000000
  Q      5.950000    4.940000   17.200000
  Q      6.050000    5.480000   17.840000
  Q     17.350000    4.680000    5.280000
  Q     18.700000    5.350000    5.050000
  Q     17.910000    5.280000    5.310000
  Q     14.980000   10.750000   19.010000
  Q     15.910000   11.200000   17.890000
  Q     15.380000   10.650000   18.290000
  Q     10.600000    4.260000    2.470000
  Q     11.270000    3.090000    1.730000
  Q     10.630000    3.570000    1.990000
  Q     15.820000    9.060000    5.560000
  Q     14.810000   10.200000    5.770000
  Q     15.400000    9.780000    5.330000
  Q     16.630000    8.130000   15.980000
  Q     16.640000    7.540000   14.650000
  Q     16.950000    7.940000   15.250000
  Q     13.480000   15.160000   13.990000
  Q     12.030000   14.910000   13.330000
  Q     12.800000   14.750000   13.710000
  Q     20.460000    8.200000    8.780000
  Q     19.260000    9.270000    8.980000
  Q     20.070000    9.000000    8.840000
  Q      5.640000    8.850000    9.040000
  Q      6.230000   10.320000    8.850000
  Q      6.240000    9.460000    8.970000
  Q      5.090000    7.160000    5.850000
  Q      5.420000    5.860000    6.470000
  Q      5.450000    6.420000    5.860000
  Q     13.930000   14.960000   21.640000
  Q     13.520000   14.670000   20.200000
  Q     13.380000   14.800000   21.020000
  Q      4.870000    8.720000   20.650000
  Q      6.280000    8.910000   20.110000
  Q      5.580000    9.180000   20.420000
  Q     18.240000   14.790000   13.050000
  Q     18.360000   16.370000   12.720000
  Q     18.460000   15.630000   13.180000
  Q     15.030000   17.480000   17.160000
  Q     16.160000   16.550000   17.160000
  Q     15.420000   16.780000   16.950000
  Q     13.360000    1.590000    4.210000
  Q     12.770000    2.400000    5.440000
  Q     13.350000    1.960000    5.000000
  Q     11.570000   14.060000   21.180000
  Q     10.140000   14.680000   21.410000
  Q     10.740000   14.080000   21.370000
  Q     14.250000    1.520000    7.170000
  Q     13.620000    0.520000    8.030000
  Q     14.030000    1.230000    7.880000
  Q     15.830000   19.600000    7.780000
  Q     16.220000   18.220000    8.510000
  Q     16.160000   18.790000    7.860000
  Q      2.800000   19.350000    4.990000
  Q      3.920000   19.050000    5.980000
  Q      3.200000   18.890000    5.600000
  Q      4.610000   16.780000    5.440000
  Q      5.930000   16.300000    4.730000
  Q      5.240000   16.740000    4.840000
  Q     19.780000   13.120000    4.020000
  Q     19.980000   12.370000    5.380000
  Q     20.210000   12.730000    4.640000
  Q     13.890000   17.830000   12.030000
  Q     12.460000   17.970000   11.430000
  Q     13.290000   17.760000   11.440000
  Q     16.580000    3.990000    9.080000
  Q     15.210000    3.920000    8.720000
  Q     15.810000    3.980000    9.280000
  Q     15.590000    4.140000   11.390000
  Q     16.230000    3.890000   12.720000
  Q     15.630000    4.150000   12.210000
  Q      4.610000   12.160000    0.280000
  Q      5.080000   10.650000    0.030000
  Q      4.710000   11.310000    0.470000
  Q      7.080000    1.960000   11.400000
  Q      7.940000    3.250000   11.510000
  Q      7.370000    2.680000   11.720000
  Q     14.740000   16.700000   10.120000
  Q     15.960000   16.010000    9.420000
  Q     15.520000   16.630000    9.850000
  Q     20.470000    9.160000   12.790000
  Q     20.190000    8.830000   11.380000
  Q     20.680000    9.000000   12.020000
  Q     10.110000    4.210000   10.660000
  Q     10.110000    2.660000   10.270000
  Q      9.880000    3.480000   10.250000
  Q     16.770000   11.530000    3.160000
  Q     17.260000   10.150000    3.680000
  Q     17.120000   10.750000    3.090000
  Q     14.630000   14.400000    1.770000
  Q     13.270000   14.130000    2.540000
  Q     14.020000   13.920000    2.120000
  Q      7.550000   10.800000    2.110000
  Q      6.070000   11.060000    2.070000
  Q      6.760000   10.660000    2.350000
  Q     10.880000    7.190000   17.110000
  Q     10.080000    7.110000   15.780000
  Q     10.190000    7.010000   16.650000
  Q     20.410000   15.720000   10.740000
  Q     21.820000   16.240000   11.210000
  Q     21.250000   15.910000   10.670000
  Q     12.550000   11.180000   20.120000
  Q     13.480000   10.050000   20.490000
  Q     13.300000   10.840000   20.390000
  Q     19.110000   13.450000   10.070000
  Q     19.450000   14.400000    8.960000
  Q     19.070000   14.190000    9.660000
  Q     11.080000   12.670000   17.380000
  Q     11.240000   12.980000   15.900000
  Q     11.340000   13.100000   16.730000
  Q      9.070000    8.690000   21.150000
  Q      8.360000   10.020000   20.780000
  Q      8.590000    9.210000   20.670000
  Q      5.840000    9.040000   15.850000
  Q      6.750000    9.090000   17.120000
  Q      6.570000    9.000000   16.290000
  Q      7.430000   14.260000   16.530000
  Q      8.140000   15.440000   17.300000
  Q      7.720000   15.060000   16.660000
  Q      5.500000   12.040000   13.930000
  Q      4.930000   12.770000   15.100000
  Q      5.540000   12.540000   14.600000
  Q      4.360000    4.500000    3.430000
  Q      5.430000    5.510000    3.400000
  Q      4.880000    5.020000    3.050000
  Q      4.730000    4.440000   11.270000
  Q      6.130000    4.650000   11.030000
  Q      5.360000    4.920000   11.010000
  Q     15.840000    7.470000   18.320000
  Q     15.520000    8.880000   17.730000
  Q     15.600000    8.020000   17.690000
  Q     17.740000   12.910000    6.270000
  Q     18.330000   11.430000    5.910000
  Q     18.170000   12.150000    6.380000
  Q      1.500000   12.320000   13.620000
  Q      1.250000   13.550000   14.650000
  Q      1.420000   12.710000   14.400000
  Q      4.050000   16.100000    7.670000
  Q      2.730000   15.810000    7.220000
  Q      3.540000   15.800000    7.080000
  Q     10.720000   20.950000   14.310000
  Q      9.760000   20.000000   14.920000
  Q     10.050000   20.440000   14.310000
  Q      5.740000   17.690000    9.180000
  Q      5.580000   17.840000    7.590000
  Q      5.670000   17.430000    8.380000
  Q      3.570000    7.190000    8.840000
  Q      4.670000    6.650000    9.820000
  Q      4.240000    7.250000    9.370000
  Q      2.920000   10.330000    5.710000
  Q      2.860000    8.840000    5.360000
  Q      3.190000    9.640000    5.330000
  Q      6.620000   11.940000   16.570000
  Q      7.710000   11.880000   17.540000
  Q      7.000000   12.170000   17.260000
  Q     14.780000    2.870000    4.950000
  Q     15.640000    3.340000    3.790000
  Q     15.390000    3.330000    4.570000
  Q      9.250000   15.490000   15.710000
  Q     10.790000   15.000000   15.920000
  Q     10.140000   15.470000   15.590000
  Q     16.940000   17.300000   11.290000
  Q     16.820000   17.760000   12.610000
  Q     17.240000   17.660000   11.900000
  Q     14.970000   12.160000   20.850000
  Q     15.590000   13.340000   20.170000
  Q     15.540000   12.760000   20.750000
  Q      7.750000   15.170000    3.450000
  Q      8.220000   16.140000    4.430000
  Q      7.730000   15.530000    4.190000
  Q      6.130000   18.610000   11.470000
  Q      6.190000   19.850000   10.500000
  Q      5.940000   19.070000   10.730000
  Q     20.360000   11.760000   11.000000
  Q     19.120000   11.260000   10.290000
  Q     19.600000   11.840000   10.650000
  Q      6.660000   12.190000   20.580000
  Q      7.250000   12.060000   22.050000
  Q      7.260000   12.010000   21.190000
  Q     10.500000    6.280000    3.800000
  Q      9.160000    5.950000    3.050000
  Q      9.870000    5.800000    3.470000
  Q      5.630000   13.940000    3.170000
  Q      4.870000   15.260000    3.260000
  Q      5.150000   14.560000    2.870000
  Q     17.400000    5.870000    8.750000
  Q     18.080000    5.290000    7.580000
  Q     18.000000    5.410000    8.380000
  Q     15.220000   19.180000   13.920000
  Q     14.970000   17.670000   13.990000
  Q     15.040000   18.420000   13.600000
  Q      6.220000    1.680000    5.390000
  Q      7.590000    2.340000    5.190000
  Q      7.060000    1.720000    5.350000
  Q     17.880000    3.760000   15.040000
  Q     17.850000    2.860000   13.790000
  Q     17.690000    3.540000   14.220000
  Q     13.760000   18.970000    8.140000
  Q     13.440000   18.320000    6.850000
  Q     13.310000   18.900000    7.450000
  Q      2.250000   16.890000   12.170000
  Q      2.500000   16.230000   10.700000
  Q      2.170000   16.740000   11.330000
  Q      2.180000    6.960000    6.480000
  Q      1.650000    6.700000    5.050000
  Q      1.950000    7.190000    5.680000
  Q     15.440000   15.900000   15.160000
  Q     15.750000   15.110000   13.830000
  Q     15.350000   15.710000   14.330000
  Q     10.490000   19.330000   12.730000
  Q     10.600000   17.930000   12.520000
  Q     10.780000   18.690000   12.300000
  Q     14.570000   12.750000    3.610000
  Q     15.170000   11.530000    4.430000
  Q     15.090000   12.350000    4.170000
  Q     19.870000    6.120000    8.740000
  Q     20.970000    6.130000    7.700000
  Q     20.580000    6.410000    8.380000
  Q      2.030000    7.960000   11.560000
  Q      3.290000    8.330000   10.710000
  Q      2.800000    8.300000   11.400000
  Q     14.960000    9.710000    2.870000
  Q     14.140000    9.870000    1.600000
  Q     14.490000    9.440000    2.210000
  Q     17.500000   14.480000   17.640000
  Q     18.250000   15.710000   17.080000
  Q     17.740000   15.280000   17.590000
  Q     11.000000    0.640000    7.500000
  Q     10.510000    0.770000    8.970000
  Q     10.610000    0.980000    8.160000
  Q      6.580000   17.150000   13.190000
  Q      6.420000   18.620000   13.690000
  Q      6.630000   18.000000   13.130000
  Q     12.520000    7.010000   21.620000
  Q     12.430000    5.610000   22.220000
  Q     12.130000    6.300000   21.820000
  Q      9.800000   10.250000   17.480000
  Q      8.890000    9.720000   18.460000
  Q      9.160000   10.330000   17.990000
  Q     14.910000    4.610000   16.440000
  Q     13.910000    4.750000   15.400000
  Q     14.160000    4.670000   16.160000
  Q      8.170000    7.290000   19.110000
  Q      8.400000    7.090000   17.630000
  Q      7.940000    7.230000   18.310000
  Q     10.850000    3.280000   15.130000
  Q     11.800000    2.020000   15.440000
  Q     11.570000    2.780000   15.100000
  Q     19.430000   15.850000    7.070000
  Q     20.950000   15.350000    7.070000
  Q     20.120000   15.340000    7.240000
  Q      6.790000   15.710000    1.670000
  Q      6.530000   17.100000    1.060000
  Q      7.000000   16.510000    1.440000
  Q      4.030000    7.430000   12.710000
  Q      4.910000    6.340000   12.040000
  Q      4.620000    6.840000   12.670000
  Q      6.740000   16.160000   19.680000
  Q      8.200000   16.410000   19.960000
  Q      7.540000   16.270000   19.460000
  Q     16.010000   17.530000    3.420000
  Q     14.600000   17.150000    3.850000
  Q     15.250000   17.130000    3.360000
  Q     14.550000   15.260000   17.700000
  Q     13.270000   14.340000   17.810000
  Q     13.950000   14.770000   18.100000
  Q     14.780000    7.370000    2.450000
  Q     16.260000    6.890000    2.770000
  Q     15.390000    6.780000    2.700000
  Q      3.530000   12.680000    6.730000
  Q      4.240000   14.080000    6.430000
  Q      4.200000   13.220000    6.510000
  Q      3.230000   12.490000   17.060000
  Q      2.670000   12.400000   15.590000
  Q      3.230000   12.230000   16.220000
  Q     11.310000    9.730000    3.130000
  Q     12.280000   10.680000    2.370000
  Q     11.690000   10.450000    2.970000
  Q     11.630000   19.350000    2.510000
  Q     10.510000   19.920000    3.500000
  Q     10.890000   19.750000    2.770000
  Q     20.890000   12.620000    7.260000
  Q     20.440000   11.200000    7.520000
  Q     21.020000   11.800000    7.440000
  Q      2.120000    5.680000    8.530000
  Q      0.950000    6.580000    8.300000
  Q      1.750000    6.370000    8.280000
  Q      8.220000    3.690000    8.890000
  Q      7.760000    3.480000    7.420000
  Q      7.670000    3.640000    8.230000
  Q      8.750000   13.120000    1.930000
  Q      8.400000   14.340000    1.140000
  Q      8.320000   13.800000    1.760000
  Q     17.630000   17.800000    6.580000
  Q     17.150000   16.510000    5.790000
  Q     17.710000   17.060000    6.130000
  Q     11.060000    3.100000    7.340000
  Q     11.390000    4.560000    6.820000
  Q     11.350000    3.700000    6.810000
  Q      5.000000    8.790000    4.180000
  Q      6.010000    8.990000    3.040000
  Q      5.480000    8.570000    3.530000
  Q     18.990000    5.660000   17.160000
  Q     18.540000    7.010000   16.450000
  Q     18.850000    6.510000   17.070000
  Q     10.040000    0.140000   11.160000
  Q     11.360000    0.840000   11.510000
  Q     10.580000    0.790000   11.160000
  Q      3.620000   10.350000   15.820000
  Q      3.490000    8.810000   15.660000
  Q      3.890000    9.540000   15.690000
  Q      9.980000   10.770000    1.770000
  Q      9.410000   11.580000    0.560000
  Q      9.420000   11.240000    1.330000
  Q      9.890000    3.580000    5.570000
  Q      8.890000    4.380000    4.900000
  Q      9.090000    3.790000    5.390000
  Q     17.120000    1.600000    6.470000
  Q     16.210000    2.820000    6.370000
  Q     16.790000    2.350000    6.710000
  Q     19.750000    6.290000   13.760000
  Q     18.450000    5.510000   13.780000
  Q     19.050000    5.970000   13.430000
  Q      3.280000   10.420000    1.590000
  Q      2.970000    9.860000    3.020000
  Q      3.000000    9.830000    2.160000
  Q     13.580000   14.570000    7.030000
  Q     14.890000   15.130000    6.250000
  Q     14.150000   15.170000    6.740000
  Q     12.220000    7.690000    4.590000
  Q     10.730000    8.340000    4.800000
  Q     11.390000    7.960000    4.380000
  Q     13.180000    3.870000    7.330000
  Q     14.190000    4.550000    6.310000
  Q     13.920000    4.240000    7.090000
  Q      5.920000    6.680000   13.940000
  Q      6.920000    7.310000   15.000000
  Q      6.640000    6.780000   14.380000
  Q      9.670000   19.370000    6.090000
  Q      8.550000   19.640000    5.060000
  Q      9.340000   19.460000    5.300000
  Q      3.690000   17.870000   13.990000
  Q      3.040000   16.630000   14.640000
  Q      3.680000   17.080000   14.280000
  Q      6.570000   20.580000    7.190000
  Q      5.950000   19.990000    5.850000
  Q      5.960000   20.190000    6.700000
  Q     18.510000    7.720000    2.320000
  Q     17.380000    8.620000    2.080000
  Q     17.720000    7.890000    2.260000
  Q      8.700000   16.630000   22.370000
  Q     10.140000   16.910000   21.790000
  Q      9.380000   16.520000   21.830000
  Q      2.000000   14.130000    3.360000
  Q      3.020000   13.850000    2.400000
  Q      2.300000   13.720000    2.720000
  Q     16.800000   12.570000   12.910000
  Q     18.150000   12.630000   11.970000
  Q     17.640000   12.770000   12.650000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.557111   20.881474   17.196508
   1 H     1.0000    0     1.008   17.442172   21.580672   18.916159
   2 H     1.0000    0     1.008   17.404378   19.974405   15.835905
   3 C     6.0000    0    12.011   20.692501   19.124028   18.009090
   4 H     1.0000    0     1.008   19.804330   17.385480   18.689391
   5 H     1.0000    0     1.008   21.864131   18.935056   16.327234
   6 C     6.0000    0    12.011   22.638919   19.879919   19.974405
   7 H     1.0000    0     1.008   23.886138   21.278316   19.048439
   8 H     1.0000    0     1.008   23.923933   18.273652   20.446837
   9 C     6.0000    0    12.011   21.523981   21.013755   22.393255
  10 H     1.0000    0     1.008   19.426385   21.297214   22.166488
  11 H     1.0000    0     1.008   22.601125   22.676714   22.903481
  12 O     8.0000    0    15.999   21.788542   19.029542   24.358570
  13 H     1.0000    0     1.008   21.410597   19.879919   25.889248
  14 O     8.0000    0    15.999   19.709844   23.111351   16.176056
  15 H     1.0000    0     1.008   18.311446   23.942830   15.420165
  16 O     8.0000    0    15.999   24.528645   14.891042   23.224734
  17 H     1.0000    0     1.008   23.470399   16.289439   23.659371
  18 H     1.0000    0     1.008   23.564885   13.606028   22.204282
  19 O     8.0000    0    15.999   27.590002   24.660926   19.124028
  20 H     1.0000    0     1.008   29.139577   25.397919   18.519316
  21 H     1.0000    0     1.008   28.081330   24.037316   20.786987
  22 O     8.0000    0    15.999   16.799665   24.490851   11.886377
  23 H     1.0000    0     1.008   18.311446   24.301878   10.960412
  24 H     1.0000    0     1.008   15.457960   24.528645   10.563569
  25 O     8.0000    0    15.999   29.007296   17.196508   21.316111
  26 H     1.0000    0     1.008   27.363234   16.327234   21.372803
  27 H     1.0000    0     1.008   28.837221   18.481522   20.012200
  28 O     8.0000    0    15.999   16.667385   26.645138   21.637364
  29 H     1.0000    0     1.008   16.818563   28.534865   21.694056
  30 H     1.0000    0     1.008   15.722521   26.286091   20.031097
  31 O     8.0000    0    15.999   28.610454   19.596460   16.497309
  32 H     1.0000    0     1.008   27.136467   18.613802   16.043775
  33 H     1.0000    0     1.008   28.213611   21.335008   16.554001
  34 O     8.0000    0    15.999   33.977276   19.993302   17.366583
  35 H     1.0000    0     1.008   32.522187   18.972850   17.328789
  36 H     1.0000    0     1.008   34.015070   20.805885   15.741419
  37 O     8.0000    0    15.999   10.393494   25.983734   20.125583
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  69 H     1.0000    0     1.008   16.346131   28.402584   12.415501
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  72 H     1.0000    0     1.008   15.098912   17.290994   28.289200
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  82 O     8.0000    0    15.999   21.353905   24.490851    8.503768
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 328 Q     0.6645    0     0.000   27.854563   31.558426   19.124028
 329 Q     0.6645    0     0.000   30.160029   30.254515   17.801220
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 331 Q     0.6645    0     0.000   38.682694   17.309891   24.169597
 332 Q     0.6645    0     0.000   38.153571   16.686282   21.505083
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 335 Q     0.6645    0     0.000   19.105131    5.026672   19.407487
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 343 Q     0.6645    0     0.000   14.267432   20.409042    3.987322
 344 Q     0.6645    0     0.000   11.470638   20.900371    3.911733
 345 Q    -1.3290    0     0.000   12.774549   20.144481    4.440856
 346 Q     0.6645    0     0.000   20.560220   13.587131   32.333214
 347 Q     0.6645    0     0.000   19.048439   13.435953   29.819878
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 349 Q     0.6645    0     0.000   38.569310   29.706495   20.295659
 350 Q     0.6645    0     0.000   41.233824   30.689152   21.183830
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 352 Q     0.6645    0     0.000   23.716063   21.127138   38.021290
 353 Q     0.6645    0     0.000   25.473508   18.991748   38.720488
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 355 Q     0.6645    0     0.000   36.112666   25.416817   19.029542
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 359 Q     0.6645    0     0.000   21.240522   24.528645   30.046646
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 364 Q     0.6645    0     0.000   11.036001   17.083124   29.952159
 365 Q     0.6645    0     0.000   12.755651   17.177611   32.352111
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 367 Q     0.6645    0     0.000   14.040665   26.947495   31.237173
 368 Q     0.6645    0     0.000   15.382371   29.177372   32.692262
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 400 Q     0.6645    0     0.000    5.518000   19.520871   10.790336
 401 Q     0.6645    0     0.000    5.404617   16.705179   10.128932
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 410 Q     0.6645    0     0.000   20.390145   28.345892   30.084440
 411 Q    -1.3290    0     0.000   19.161823   29.234063   29.460830
 412 Q     0.6645    0     0.000   32.011961   32.692262   21.335008
 413 Q     0.6645    0     0.000   31.785194   33.561536   23.829447
 414 Q    -1.3290    0     0.000   32.578879   33.372564   22.487741
 415 Q     0.6645    0     0.000   28.289200   22.979070   39.400790
 416 Q     0.6645    0     0.000   29.460830   25.208947   38.115776
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 418 Q     0.6645    0     0.000   14.645378   28.667145    6.519555
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 427 Q     0.6645    0     0.000   12.585576   23.035762   38.890564
 428 Q     0.6645    0     0.000   13.700514   22.790097   41.668461
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 430 Q     0.6645    0     0.000   19.842124   11.867480    7.180959
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 433 Q     0.6645    0     0.000   10.639158   26.342782    5.990432
 434 Q     0.6645    0     0.000    9.202966   28.837221    6.160507
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 440 Q     0.6645    0     0.000   28.289200   33.391461   26.437269
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 446 Q     0.6645    0     0.000   33.731611    5.404617   26.059323
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 452 Q     0.6645    0     0.000    4.724315   30.670255   20.220070
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 468 Q    -1.3290    0     0.000   38.890564   12.113145   15.835905
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 470 Q     0.6645    0     0.000    6.217199   15.741419   20.238967
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 473 Q     0.6645    0     0.000   26.720728   18.651597    3.023562
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 476 Q     0.6645    0     0.000   34.487502   29.687598   32.276522
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 479 Q     0.6645    0     0.000   19.861022    1.455089   16.950843
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 481 Q     0.6645    0     0.000   12.434398   32.408803   24.925488
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 484 Q     0.6645    0     0.000   23.659371   13.246980   40.855879
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 488 Q     0.6645    0     0.000   16.799665   18.368138   34.884344
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 491 Q     0.6645    0     0.000   26.286091    8.976199   29.101782
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 496 Q     0.6645    0     0.000   20.503529    6.198302   28.591556
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 499 Q     0.6645    0     0.000   36.717379   29.952159   13.360364
 500 Q     0.6645    0     0.000   39.589763   29.007296   13.360364
 501 Q    -1.3290    0     0.000   38.021290   28.988399   13.681617
 502 Q     0.6645    0     0.000   12.831240   29.687598    3.155843
 503 Q     0.6645    0     0.000   12.339912   32.314317    2.003110
 504 Q    -1.3290    0     0.000   13.228083   31.199378    2.721206
 505 Q     0.6645    0     0.000    7.615596   14.040665   24.018419
 506 Q     0.6645    0     0.000    9.278555   11.980864   22.752303
 507 Q    -1.3290    0     0.000    8.730535   12.925727   23.942830
 508 Q     0.6645    0     0.000   12.736754   30.537974   37.189810
 509 Q     0.6645    0     0.000   15.495754   31.010406   37.718934
 510 Q    -1.3290    0     0.000   14.248535   30.745844   36.774071
 511 Q     0.6645    0     0.000   30.254515   33.126899    6.462863
 512 Q     0.6645    0     0.000   27.590002   32.408803    7.275446
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 514 Q     0.6645    0     0.000   27.495515   28.837221   33.448153
 515 Q     0.6645    0     0.000   25.076666   27.098673   33.656022
 516 Q    -1.3290    0     0.000   26.361680   27.911255   34.204043
 517 Q     0.6645    0     0.000   27.930152   13.927282    4.629829
 518 Q     0.6645    0     0.000   30.726947   13.020213    5.234541
 519 Q    -1.3290    0     0.000   29.082885   12.812343    5.102261
 520 Q     0.6645    0     0.000    6.670733   23.961727   12.717857
 521 Q     0.6645    0     0.000    8.012439   26.607344   12.150939
 522 Q    -1.3290    0     0.000    7.936850   24.982179   12.302117
 523 Q     0.6645    0     0.000    6.103815   23.602679   32.238728
 524 Q     0.6645    0     0.000    5.045569   23.432604   29.460830
 525 Q    -1.3290    0     0.000    6.103815   23.111351   30.651358
 526 Q     0.6645    0     0.000   21.372803   18.387035    5.914843
 527 Q     0.6645    0     0.000   23.205837   20.182275    4.478651
 528 Q    -1.3290    0     0.000   22.090899   19.747638    5.612487
 529 Q     0.6645    0     0.000   21.977515   36.566201    4.743213
 530 Q     0.6645    0     0.000   19.861022   37.643345    6.614041
 531 Q    -1.3290    0     0.000   20.579118   37.322091    5.234541
 532 Q     0.6645    0     0.000   39.476379   23.848344   13.719412
 533 Q     0.6645    0     0.000   38.626002   21.164933   14.210741
 534 Q    -1.3290    0     0.000   39.722043   22.298768   14.059562
 535 Q     0.6645    0     0.000    4.006219   10.733644   16.119364
 536 Q     0.6645    0     0.000    1.795240   12.434398   15.684727
 537 Q    -1.3290    0     0.000    3.307021   12.037555   15.646932
 538 Q     0.6645    0     0.000   15.533549    6.973089   16.799665
 539 Q     0.6645    0     0.000   14.664275    6.576247   14.021768
 540 Q    -1.3290    0     0.000   14.494199    6.878603   15.552446
 541 Q     0.6645    0     0.000   16.535104   24.793207    3.647171
 542 Q     0.6645    0     0.000   15.873700   27.098673    2.154288
 543 Q    -1.3290    0     0.000   15.722521   26.078221    3.325918
 544 Q     0.6645    0     0.000   33.315872   33.637125   12.434398
 545 Q     0.6645    0     0.000   32.408803   31.199378   10.941514
 546 Q    -1.3290    0     0.000   33.467050   32.238728   11.584021
 547 Q     0.6645    0     0.000   20.900371    5.858151   13.870590
 548 Q     0.6645    0     0.000   21.523981    8.617151   12.887932
 549 Q    -1.3290    0     0.000   21.448392    6.991987   12.869035
 550 Q     0.6645    0     0.000    9.448631   16.610693    7.899055
 551 Q     0.6645    0     0.000   11.357254   16.988638    5.744767
 552 Q    -1.3290    0     0.000   10.355699   16.194953    6.670733
 553 Q     0.6645    0     0.000   35.885899   10.695850   32.427700
 554 Q     0.6645    0     0.000   35.035523   13.246980   31.085995
 555 Q    -1.3290    0     0.000   35.621338   12.302117   32.257625
 556 Q     0.6645    0     0.000   18.972850    0.264562   21.089344
 557 Q     0.6645    0     0.000   21.467289    1.587370   21.750748
 558 Q    -1.3290    0     0.000   19.993302    1.492884   21.089344
 559 Q     0.6645    0     0.000    6.840809   19.558665   29.895467
 560 Q     0.6645    0     0.000    6.595144   16.648487   29.593111
 561 Q    -1.3290    0     0.000    7.351035   18.027987   29.649803
 562 Q     0.6645    0     0.000   18.859467   20.352350    3.344815
 563 Q     0.6645    0     0.000   17.782323   21.883029    1.058247
 564 Q    -1.3290    0     0.000   17.801220   21.240522    2.513336
 565 Q     0.6645    0     0.000   18.689391    6.765220   10.525775
 566 Q     0.6645    0     0.000   16.799665    8.277000    9.259658
 567 Q    -1.3290    0     0.000   17.177611    7.162062   10.185624
 568 Q     0.6645    0     0.000   32.352111    3.023562   12.226528
 569 Q     0.6645    0     0.000   30.632461    5.329028   12.037555
 570 Q    -1.3290    0     0.000   31.728502    4.440856   12.680062
 571 Q     0.6645    0     0.000   37.322091   11.886377   26.002632
 572 Q     0.6645    0     0.000   34.865447   10.412391   26.040426
 573 Q    -1.3290    0     0.000   35.999283   11.281665   25.379022
 574 Q     0.6645    0     0.000    6.198302   19.690946    3.004665
 575 Q     0.6645    0     0.000    5.612487   18.632700    5.706973
 576 Q    -1.3290    0     0.000    5.669178   18.576008    4.081808
 577 Q     0.6645    0     0.000   25.662481   27.533310   13.284775
 578 Q     0.6645    0     0.000   28.138022   28.591556   11.810788
 579 Q    -1.3290    0     0.000   26.739625   28.667145   12.736754
 580 Q     0.6645    0     0.000   23.092453   14.531994    8.673843
 581 Q     0.6645    0     0.000   20.276761   15.760316    9.070685
 582 Q    -1.3290    0     0.000   21.523981   15.042220    8.277000
 583 Q     0.6645    0     0.000   24.906590    7.313240   13.851693
 584 Q     0.6645    0     0.000   26.815214    8.598254   11.924172
 585 Q    -1.3290    0     0.000   26.304988    8.012439   13.398158
 586 Q     0.6645    0     0.000   11.187179   12.623371   26.342782
 587 Q     0.6645    0     0.000   13.076905   13.813898   28.345892
 588 Q    -1.3290    0     0.000   12.547782   12.812343   27.174262
 589 Q     0.6645    0     0.000   18.273652   36.603995   11.508432
 590 Q     0.6645    0     0.000   16.157158   37.114221    9.562014
 591 Q    -1.3290    0     0.000   17.650042   36.774071   10.015549
 592 Q     0.6645    0     0.000    6.973089   33.769406   26.437269
 593 Q     0.6645    0     0.000    5.744767   31.426146   27.665591
 594 Q    -1.3290    0     0.000    6.954192   32.276522   26.985289
 595 Q     0.6645    0     0.000   12.415501   38.890564   13.587131
 596 Q     0.6645    0     0.000   11.243870   37.775625   11.054898
 597 Q    -1.3290    0     0.000   11.262768   38.153571   12.661165
 598 Q     0.6645    0     0.000   34.978831   14.588686    4.384165
 599 Q     0.6645    0     0.000   32.843440   16.289439    3.930630
 600 Q    -1.3290    0     0.000   33.485947   14.909939    4.270781
 601 Q     0.6645    0     0.000   16.440617   31.426146   42.273174
 602 Q     0.6645    0     0.000   19.161823   31.955269   41.177132
 603 Q    -1.3290    0     0.000   17.725631   31.218276   41.252722
 604 Q     0.6645    0     0.000    3.779452   26.701830    6.349480
 605 Q     0.6645    0     0.000    5.706973   26.172707    4.535343
 606 Q    -1.3290    0     0.000    4.346370   25.927043    5.140055
 607 Q     0.6645    0     0.000   31.747399   23.753858   24.396364
 608 Q     0.6645    0     0.000   34.298529   23.867241   22.620022
 609 Q    -1.3290    0     0.000   33.334769   24.131803   23.905036

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.145905755287     0.00000000     0.00000000
 H      1   2   0     1.058725649071   112.94178422     0.00000000
 C      1   2   3     1.525352418296   110.75810143   236.10106839
 H      4   1   2     1.094029250066   106.69134218    69.56123064
 H      4   1   2     1.089265807781   104.31806541   192.68875698
 C      4   1   2     1.517399090549   122.36752821   306.48679964
 H      7   4   1     1.106028932714   106.12794305   287.16485315
 H      7   4   1     1.116870628139   111.47370462   174.34338738
 C      7   4   1     1.531828972177   114.48885973    48.38325577
 H     10   7   4     1.126499001331   110.03918131   353.12527582
 H     10   7   4     1.082681855394   108.90322540   225.05041890
 O     10   7   4     1.484486443185   105.78534557   106.24397316
 H     13  10   7     0.947945146092   104.06146928   168.62332440
 O      1   2   3     1.433910736413   104.61867124   121.11459324
 H     15   1   2     0.949315542904   102.03372107   286.51465918
 O      9   7   4     2.338247206777   143.77056362   267.21919556
 H     17   9   7     0.956085770211    58.57149551   339.12043004
 H     17   9   7     1.007025322422    96.34434744    89.64827767
 O      8   7   4     2.654675121366   152.25610979   172.51858011
 H     20   8   7     0.962756459340   153.76356718   130.14042718
 H     20   8   7     0.975141015443    88.98403377    14.10057236
 O     16  15   1     2.054507240192   138.80482932   257.77497263
 H     23  16  15     0.943451111611    97.33001714   334.02896568
 H     23  16  15     0.997246208316   156.77374655   130.46128203
 O      9   7   4     2.787938306348   141.25946399   137.39045686
 H     26   9   7     0.984581129212    41.23302140   175.11427590
 H     26   9   7     0.972933707916    69.56381146   324.03707744
 O      2   1   3     3.069869704075   136.31555336   235.96867850
 H     29   2   1     1.003643362953   150.83354731    13.68375796
 H     29   2   1     1.004290794541    60.28544679    78.61404902
 O     28  26   9     1.955019181492   153.04069246   265.50188294
 H     32  28  26     0.967677632272    97.08068812    58.51185783
 H     32  28  26     0.944139820154   106.11064372   172.42287157
 O     32  28  26     2.884666358524    79.03707276   267.91085909
 H     35  32  28     0.940691235210    31.67364357    59.11451279
 H     35  32  28     0.961717214154    84.86088275   188.36774740
 O     31  29   2     2.824977876020   119.51961977   116.43146861
 H     38  31  29     0.972522493313    66.26339526    29.85105223
 H     38  31  29     0.976626847880    95.08634661   288.82679351
 O     30  29   2     2.418284515933   137.37288356   215.60190719
 H     41  30  29     1.041057155011    98.16370270    14.83896695
 H     41  30  29     0.969432823872   112.49340239   262.30476790
 O     33  32  28     3.068452378643    97.09987371   293.98414367
 H     44  33  32     0.973344748792    86.43140904    83.77487164
 H     44  33  32     0.942655822663    85.83458022   182.43026381
 O     25  23  16     2.321271203457   165.10542978   331.31687546
 H     47  25  23     0.908790404879    92.01298515    31.51795762
 H     47  25  23     1.003992031841   103.21564833   286.89370801
 O     14  13  10     3.054406652691   135.20566811   191.39642691
 H     50  14  13     0.929784921366    83.72311834    10.61022131
 H     50  14  13     0.920108689232    72.31391578   112.29732897
 O     19  17   9     1.823129178089   157.64849085   226.05521773
 H     53  19  17     1.008265837961    89.47946183    27.79237011
 H     53  19  17     0.986813052204   111.82664357   281.01259518
 O     18  17   9     3.215587038163    89.16878073   256.66020681
 H     56  18  17     0.976217188949    40.58421181    69.64517445
 H     56  18  17     0.993428407083   122.61534514   358.03778696
 O     45  44  33     2.896791328349   104.29931545   255.14078960
 H     59  45  44     0.963379468330   121.60018475   223.50400004
 H     59  45  44     1.012225271370    57.88776880   131.20027903
 O      3   1   2     3.237977763976   136.42047422   165.60749290
 H     62   3   1     0.924445779914    59.58287754   279.76987538
 H     62   3   1     0.955876561068    66.89246034   157.89859258
 O     53  19  17     2.774617090699    85.79743724   160.05948164
 H     65  53  19     0.974268956705     3.12637926    74.89711847
 H     65  53  19     0.939680796867   100.52381738   237.47302673
 O     23  16  15     2.983303538026    85.04219340   230.79750254
 H     68  23  16     0.947417542586   117.28305760   287.78729193
 H     68  23  16     0.965608616366    20.06827141   199.98259222
 O     14  13  10     2.994227780247   102.09641364   105.50172007
 H     71  14  13     0.971905345185   102.85594123   340.14351512
 H     71  14  13     0.940850678907   148.32175710   135.44676884
 O     30  29   2     2.136422242910   130.90709970    37.70081373
 H     74  30  29     0.986002028395   147.25690403   148.91842591
 H     74  30  29     0.959062041789    90.86130291   284.56108484
 O     14  13  10     2.011119091451   150.29480300    50.91216649
 H     77  14  13     0.998899394334    90.75297321    63.23234700
 H     77  14  13     0.964365076099   133.33603778   318.54017178
 O     17   9   7     2.801160473804   143.20387208   217.60334307
 H     80  17   9     0.920923449587   104.41298043   278.08568498
 H     80  17   9     0.945198391873     7.16101951    48.42263824
 O     24  23  16     2.071738400474   168.44937671   220.79454310
 H     83  24  23     0.974217634823   123.00818897   254.07827570
 H     83  24  23     0.949789450352   111.06032995    27.22864762
 O     33  32  28     2.138924963621   159.09946198   248.76653481
 H     86  33  32     0.962548700067   118.28855809   141.69929476
 H     86  33  32     0.944510455209    83.39715306   244.51194992
 O     21  20   8     1.964891854530   155.66228417    78.92327164
 H     89  21  20     0.972625313263   136.85545094   312.38934287
 H     89  21  20     0.941541289589    99.53320818   187.06858557
 O     79  77  14     1.801638143468   154.71648851    76.26796773
 H     92  79  77     1.000649788887   102.62049892   287.15758669
 H     92  79  77     0.961769203084   103.50323711    38.40947990
 O     22  20   8     2.180389873394   163.56363014   283.88860472
 H     95  22  20     0.970515327030    83.50679978   357.70922584
 H     95  22  20     0.975961064797   156.09932682   134.86645137
 O     54  53  19     2.185886547834   145.35171640   342.32096713
 H     98  54  53     0.987572782128   101.82575626    77.02880894
 H     98  54  53     0.974987179403   102.93604490   330.78875611
 O     15   1   2     2.563961778186   139.01463548   125.84682902
 H    101  15   1     0.995891560362   105.35628594   290.83092428
 H    101  15   1     0.943716058992     2.57958391     1.44909922
 O     88  86  33     2.035779948816   155.82628057    50.04918186
 H    104  88  86     0.955458005357   107.16354396   117.06210147
 H    104  88  86     0.981885940423   146.00172853   256.22708149
 O     39  38  31     1.861746491873   162.49045787   221.74298890
 H    107  39  38     0.995439601382   120.01327762   354.88101336
 H    107  39  38     0.987167665597    94.66899623   109.11540559
 Q     55  53  19     3.277041348534   159.08729839   264.47155012
 Q    110  55  53     1.464889074299   122.01860026     3.35464356
 Q    110  55  53     0.821827232452   149.77328534    11.17415140
 Q     75  74  30     2.392885287681   141.05443263    96.93559483
 Q    113  75  74     1.495927805745    79.10135217   307.52937178
 Q    114 113  75     0.828070045346    28.14118347   250.49928737
 Q     84  83  24     3.915482090369   147.90640492   153.58235081
 Q    116  84  83     1.487111293750    51.73789534    43.52317485
 Q    116  84  83     0.821035931004    37.77824347    76.60594999
 Q     40  38  31     4.174446071037   134.79789315   191.86873609
 Q    119  40  38     1.549386975549    77.25939130     3.48890150
 Q    119  40  38     0.843860177992    58.58349553   343.86358339
 Q     51  50  14     4.518495324774   108.38686633   198.80994479
 Q    122  51  50     1.617467155772    76.51241242   166.20673415
 Q    123 122  51     0.863828686720    24.53074601    33.34702389
 Q     37  35  32     3.295906552073   112.19505482   268.36270036
 Q    125  37  35     1.562657992012    99.37305247   240.40443917
 Q    126 125  37     0.851469318296    23.43503118   282.44698503
 Q     97  95  22     5.133010812379   134.00837071   130.96908831
 Q    128  97  95     1.424640305481    26.40116470   339.96551805
 Q    129 128  97     0.802059848141    29.77470626    69.12885234
 Q     42  41  30     3.998949862151   103.98931121   173.79290407
 Q    131  42  41     1.557337471456    15.22969905    66.96060067
 Q    132 131  42     0.840000000000    22.56691246   170.74056055
 Q     85  83  24     2.204450044796   143.61581221   300.66012877
 Q    134  85  83     1.548257084595    93.51072954   266.20635598
 Q    135 134  85     0.839344982710    23.41577681   309.55990507
 Q     38  31  29     3.277865158911   157.68457470   140.86361927
 Q    137  38  31     1.551515388258    13.28310114   296.65358870
 Q    138 137  38     0.850999412456    25.22833470   183.97761049
 Q     62   3   1     3.953353007259   163.60075076   156.55983805
 Q    140  62   3     1.612048386371   114.25877865   232.13108365
 Q    140  62   3     0.865678924313   128.38557309   208.97955481
 Q     67  65  53     2.441741182026   137.89881241   300.61994426
 Q    143  67  65     1.520361799047    66.67807592   166.05667972
 Q    144 143  67     0.821340367935    27.20450943   307.21768447
 Q    108 107  39     3.038157336281   118.20136970   174.72929480
 Q    146 108 107     1.704200692407    60.92107913   109.47105482
 Q    146 108 107     0.910714005602    79.45421360    99.35007144
 Q     44  33  32     1.815323662601    78.04013408   285.80267757
 Q    149  44  33     1.570509471477   131.60692465   200.74086381
 Q    149  44  33     0.844452485342   155.43435147   217.58246031
 Q     58  56  18     3.449579684541   137.34719639   134.21684097
 Q    152  58  56     1.617590801161    79.40261235   195.32945117
 Q    153 152  58     0.863307592924    21.27589438   167.36173097
 Q    137  38  31     3.499285641385   115.01923542    84.13012146
 Q    155 137  38     1.372333778641    61.81187983    48.44270298
 Q    156 155 137     0.779037868142    29.22646090   263.02244292
 Q    123 122  51     2.239888390077   147.80260983   218.86570498
 Q    158 123 122     1.482801402751    98.22065664     6.69315743
 Q    159 158 123     0.826438140456    27.35604809   304.25794221
 Q    143  67  65     3.315207384162   170.78018675   257.33423824
 Q    161 143 145     1.664722199047   132.57165318   100.63009451
 Q    162 161 143     0.897886407069    22.41488449   277.51954841
 Q     73  71  14     4.358497447516   121.32306632   251.91374332
 Q    164  73  71     1.632237727784   163.05928515   171.74534802
 Q    164  73  71     0.850294066779   145.53781185   132.62895829
 Q    146 108 107     4.730391104338    89.63162488   228.42818795
 Q    167 146 108     1.464035518695   171.14411239   228.84233754
 Q    168 167 146     0.814186710773    27.31364177   349.45569447
 Q     38  31  29     1.842986706409    79.91149915   201.61144349
 Q    170  38  31     1.507647173579   155.43075273   213.83071174
 Q    170  38  31     0.813572369246   170.58379564   132.45069505
 Q    110  55  53     2.356225795632    47.61398327   126.19200041
 Q    173 110  55     1.561121391821    74.79717114    80.61875656
 Q    173 110  55     0.846049643933    58.73877679    59.81262380
 Q    159 158 123     2.444606307772   150.83483967    78.22883528
 Q    176 159 158     1.498132170404    63.21171398    26.30095739
 Q    176 159 158     0.810123447383    57.78036295    54.23894352
 Q     40  38  31     2.635469597624   166.39984701   341.15885944
 Q    179  40  38     1.503362896975    58.72825315   201.43202462
 Q    179  40  38     0.813756720402    36.25118263   187.21577839
 Q    134  85  83     2.702480342204   110.98175750   117.28813501
 Q    182 134  85     1.523778199083    78.35220033   325.69238828
 Q    183 182 134     0.836241591886    25.08070773     3.83032106
 Q    182 134  85     4.249823525748   134.85015450    69.37124473
 Q    185 182 134     1.530588122259   108.26627051   105.72776592
 Q    186 185 182     0.824317899842    24.76043689    96.42350584
 Q     72  71  14     2.324758051927   153.24230450   184.99266725
 Q    188  72  71     1.517563837208    86.04067742   143.31383574
 Q    189 188  72     0.829337084665    25.58114868   355.99322178
 Q    184 183 182     2.201181500922   101.37994135    87.22062274
 Q    191 184 183     1.501099596962   131.79181975    42.81243356
 Q    191 184 183     0.832946576918   158.08686840    59.03778867
 Q     90  89  21     2.457335955868   166.53810879   249.82981703
 Q    194  90  89     1.614125150043    82.00325051   120.81529232
 Q    195 194  90     0.863133825082    21.13384281    11.71215906
 Q    182 134  85     3.810642990363   112.15268385   211.25364332
 Q    197 182 134     1.561825854569    77.05640847    71.72341321
 Q    197 182 134     0.817496177361    71.55939647    93.73107318
 Q    113  75  74     2.392237446409    63.73231190    65.78610787
 Q    200 113  75     1.592733499365    77.23921733   212.05583475
 Q    200 113  75     0.842258867570    59.81073994   192.97900423
 Q    114 113  75     3.421622422185   136.57438658   160.97409879
 Q    203 114 113     1.565183695289   121.05156498    15.37463723
 Q    203 114 113     0.827163828996   123.05649128    43.10533544
 Q    102 101  15     2.271871475238    88.78943802   286.34518252
 Q    206 102 101     1.534405422305   127.96291166   203.15640488
 Q    207 206 102     0.844156383616    25.97862733   188.20426275
 Q    177 176 159     2.325811686272   130.74872677   270.58766331
 Q    209 177 176     1.586001261034    69.80852946   244.31917987
 Q    209 177 176     0.852994724485    52.43170992   226.42056187
 Q    123 122  51     3.976204220107   119.16213644    84.49235050
 Q    212 123 122     1.435339681051    72.50093949   104.65774678
 Q    212 123 122     0.812280739646    90.37608566   126.81572820
 Q    140  62   3     2.425242255941   109.94891694    19.16447757
 Q    215 140  62     1.420633661434    88.69445260   352.81348069
 Q    216 215 140     0.807774721070    28.79040649   297.27252408
 Q    144 143  67     2.127228243513   136.10830144   123.44663195
 Q    218 144 143     1.524467120013    81.94509701   343.76124077
 Q    218 144 143     0.836062198643    76.07492205   318.57335839
 Q     50  14  13     3.564575711077   123.32030246   195.44913969
 Q    221  50  14     1.522300890100   125.56485603   252.82437285
 Q    222 221  50     0.830963296422    26.21132898   337.22626519
 Q    120 119  40     2.125323504787   102.07930279   169.43130415
 Q    224 120 119     1.488556347607    95.26490690   226.48147004
 Q    224 120 119     0.806845710158    67.93434236   221.11028409
 Q    122  51  50     3.649123182355    88.11001552   281.77541584
 Q    227 122  51     1.515189757093    48.97150583   340.16105395
 Q    228 227 122     0.815475321515    26.79783062    65.01360949
 Q    129 128  97     2.535212022692   145.01701647   235.88536416
 Q    230 129 128     1.557112712683    64.62520667   351.23671002
 Q    230 129 128     0.844274836768    42.72457566     5.59043078
 Q    204 203 114     3.006958596323    89.71878169   257.37015119
 Q    233 204 203     1.616446720433   116.97406018    21.01012888
 Q    233 204 203     0.864985549012   124.24888180    46.65296432
 Q    100  98  54     2.291986038352   164.65585239   176.60547883
 Q    236 100  98     1.492715646063    98.86087793    62.62141134
 Q    236 100  98     0.822921624458    76.44710699    47.10775713
 Q    151 149  44     2.828214984756   105.40931014    64.00366280
 Q    239 151 149     1.498198918702    89.34281669    17.12219511
 Q    239 151 149     0.834505841801   110.29937061     0.37136225
 Q    176 159 158     3.655489023373    99.07313731   285.65321387
 Q    242 176 159     1.552707313050   139.52811546   342.51148117
 Q    242 176 159     0.841665016500   158.42830933    16.79977683
 Q    231 230 129     4.856037479262    88.30847730   275.74010599
 Q    245 231 230     1.533655763201    51.32748160   347.49913965
 Q    245 231 230     0.847407812095    64.55971781    13.35536218
 Q    188  72  71     2.695366394389    80.38409925   261.10848843
 Q    248 188  72     1.606829175737    76.17393633   245.95484885
 Q    249 248 188     0.848881617188    22.49767744   231.49145553
 Q    166 164  73     3.111976863667    89.83543733    17.14294277
 Q    251 166 164     1.525155729754    34.24573252   127.61479982
 Q    252 251 166     0.843326745692    25.65573500   184.72588183
 Q    150 149  44     2.378066441460   138.36631545     8.58291215
 Q    254 150 149     1.524565511875    75.20855217   222.81678465
 Q    254 150 149     0.821279489577    52.15701355   225.46168363
 Q    228 227 122     2.869860623793   100.10988051   153.77857026
 Q    257 228 227     1.523745385555   127.54005496   119.08762407
 Q    257 228 227     0.829698740508   103.28081431   130.47652631
 Q    141 140  62     3.247722278767   102.40959532    89.15533540
 Q    260 141 140     1.537985695642   122.08633085   149.51846518
 Q    260 141 140     0.841070746133   121.98495094   121.23840044
 Q    151 149  44     1.892590816843   102.25722726   132.03726925
 Q    263 151 149     1.537465446766   143.16180328   356.43483759
 Q    264 263 151     0.847407812095    26.38884426   171.00150601
 Q     58  56  18     2.083722630294   140.48322980   253.35329027
 Q    266  58  56     1.455025772968    66.16688553   132.60052488
 Q    267 266  58     0.784920378128    25.49114708   100.97220837
 Q     96  95  22     2.501219702465   141.10513098   248.39068319
 Q    269  96  95     1.612637591029    88.49838459   177.10799246
 Q    269  96  95     0.841961994392    70.96041223   187.57892989
 Q     59  45  44     3.307839173841   113.86328019     5.59593989
 Q    272  59  45     1.620154313638    57.74181060    70.64843788
 Q    273 272  59     0.865216735853    23.15116463   142.42620743
 Q    218 144 143     2.288864347225    87.56219126   107.07531345
 Q    275 218 144     1.595336955004    77.11448718   120.31504359
 Q    275 218 144     0.858487041253    63.71682544   100.86645343
 Q    219 218 144     2.159953703208   104.75453805   127.16911928
 Q    278 219 218     1.477599404440    76.04449162   238.35999482
 Q    278 219 218     0.822982381342    70.42394835   211.13399076
 Q    222 221  50     4.305415194845   152.85442028     7.92935752
 Q    281 222 221     1.525057375970    51.37651133    37.19774281
 Q    282 281 222     0.841961994392    25.27685997    30.60915038
 Q    168 167 169     2.759456468220   171.43623831   182.78670296
 Q    284 168 169     1.521775279074    65.15931596   230.17497085
 Q    285 284 168     0.811788149704    26.75512060    30.40192896
 Q    230 129 128     2.712729252985   119.17730127   232.52887628
 Q    287 230 129     1.618548732661   157.75150471    46.72895629
 Q    288 287 230     0.877040477971    22.75985973     7.86544988
 Q    269  96  95     4.223008406338   129.88358422   334.01150549
 Q    290 269  96     1.463488981851    86.23246554    13.33319797
 Q    291 290 269     0.802869852467    26.65693779   346.87398971
 Q    261 260 141     3.573303793410   103.89872322   133.07862789
 Q    293 261 260     1.586537109557    96.09867817    10.54216098
 Q    294 293 261     0.850646812725    23.26986224   205.50692388
 Q    283 282 281     1.961963302409   100.05462463   197.66510440
 Q    296 283 282     1.575499920660   134.49319880   250.75533486
 Q    297 296 283     0.849470423264    22.19208770   195.32015110
 Q    295 294 293     2.390083680543    83.24339608   202.75565900
 Q    299 295 294     1.461677118929   119.85683340    77.54386169
 Q    299 295 294     0.797872170213   140.44459656    54.23930233
 Q    235 233 204     2.612393538501   128.06439608   106.87377347
 Q    302 235 233     1.609161272216    65.58941705   143.28672782
 Q    303 302 235     0.866602561732    22.91014175   187.14585876
 Q    198 197 182     3.780132272818   102.44394613   163.98350364
 Q    305 198 197     1.524631102923    51.32503338   245.76906775
 Q    306 305 198     0.829698740508    26.24284304   249.48195686
 Q    306 305 198     2.433228308236   104.34605229   302.49967792
 Q    308 306 305     1.573817016047   128.49823195   107.57648526
 Q    309 308 306     0.825711814134    22.55745460   308.96421816
 Q    194  90  89     3.045669056217   130.76712608    14.35379393
 Q    311 194  90     1.565918260957    87.82502777     5.70200399
 Q    311 194  90     0.849352694703   107.37045843   352.87044474
 Q    234 233 204     2.253996450751   106.22793300   320.68915454
 Q    314 234 233     1.557080601639   103.30343868    99.10959998
 Q    314 234 233     0.844393273303    87.49755957   117.15487765
 Q     44  33  32     3.241774205586   171.81084661   162.64418383
 Q    317  44  46     1.418238343862    75.26494910   355.39597261
 Q    317  44  46     0.795612971237    76.01749941   325.09408106
 Q    319 317  44     2.127463278179   110.39255770   265.10044947
 Q    320 319 317     1.496996993985   145.52598569   333.68614972
 Q    320 319 317     0.821035931004   170.54611422   335.37715636
 Q     49  47  25     4.068574689004   101.33999543   212.87112538
 Q    323  49  47     1.601093376415    84.11333288   183.28381933
 Q    324 323  49     0.875271386485    23.97330646    50.45741556
 Q    250 249 248     4.016627938956   116.74671861   181.64503391
 Q    326 250 249     1.554284401260    18.60579033    78.14307730
 Q    327 326 250     0.833006602615    21.76872028    53.80751135
 Q    234 233 204     2.108127130891   171.39319043   297.08393712
 Q    329 234 235     1.566684397063   108.56066593    61.98699323
 Q    329 234 235     0.828371897157    85.46426302    67.09667480
 Q    154 153 152     2.021435133760    97.79536061   222.18255345
 Q    332 154 153     1.474923726841   133.39402952    59.52959216
 Q    332 154 153     0.814002456999   158.80046701    49.54420028
 Q     55  53  19     2.000049999375    85.43164661   192.33715938
 Q    335  55  53     1.598311609168   119.45404772   165.98679558
 Q    336 335  55     0.851880273278    21.91287252   196.53455300
 Q    195 194  90     3.010465080349   108.19976557   220.17516380
 Q    338 195 194     1.553994851986   120.48877231    90.75089462
 Q    339 338 195     0.853053339481    24.79861804   194.17900181
 Q    117 116  84     2.380000000000   137.72899894   233.40620852
 Q    341 117 116     1.586001261034    63.53146341   115.70044250
 Q    341 117 116     0.851469318296    41.66854001   129.91454188
 Q     49  47  25     2.239240942820   142.46647260   276.20737676
 Q    344  49  47     1.503196593929    58.96480732   261.98693226
 Q    344  49  47     0.837436564762    52.94400489   230.25320463
 Q    237 236 100     2.404350224073   110.17314100   332.73078994
 Q    347 237 236     1.554123547212   112.43766255    33.01784424
 Q    347 237 236     0.848587060943   134.86472247    50.70977541
 Q    288 287 230     2.923251614213    88.45462463   114.78523109
 Q    350 288 287     1.574611063088   110.63163083   248.85902018
 Q    351 350 288     0.851704173995    23.58256069   189.57026117
 Q    223 222 221     2.173499482402    99.49703445   192.88353200
 Q    353 223 222     1.509536352659   153.00494516   127.60555659
 Q    354 353 223     0.816394512475    27.09775043   194.59627334
 Q     91  89  21     2.226611775771   165.89044480     3.03375850
 Q    356  91  89     1.500066665185    63.75523025   176.76753261
 Q    357 356  91     0.823711114408    26.51041258    56.06888825
 Q    221  50  14     2.400458289577    55.07331544   315.14960971
 Q    359 221  50     1.520559107697   152.70728050    68.43776259
 Q    359 221  50     0.821583836258   168.66352674   132.99928623
 Q    243 242 176     2.528655769376   124.97841959   133.22590470
 Q    362 243 242     1.552385261461   161.95174963     3.55456926
 Q    363 362 243     0.849176071260    24.46381638   332.50063451
 Q     73  71  14     2.325725693198   149.77023463   141.37180548
 Q    365  73  71     1.563169856414    76.56954804   220.83056144
 Q    365  73  71     0.853287759200    53.59094779   214.24232273
 Q    146 108 107     2.445117584085    78.06704343   269.12556411
 Q    368 146 108     1.577783255077    65.49397386   149.85889276
 Q    369 368 146     0.854634424769    23.19867556   319.79974314
 Q    181 179  40     2.078027911266    95.60634675   264.24894015
 Q    371 181 179     1.492213121508   154.04070574   212.05577557
 Q    372 371 181     0.821583836258    26.13845164   202.60555981
 Q    280 278 219     3.283199658869   111.81503651   217.03358552
 Q    374 280 278     1.471699697629    51.12505410    84.75572755
 Q    375 374 280     0.815536633144    26.63050571   198.01177305
 Q    161 143 145     3.154393761089    90.71392350   300.74587035
 Q    377 161 143     1.435862110371    67.72270986   342.12883572
 Q    378 377 161     0.816210757096    29.84833363    80.24808392
 Q    228 227 122     2.167902211817   115.58243883   243.68196200
 Q    380 228 227     1.561601741802    82.87340041   239.07969397
 Q    381 380 228     0.864638652849    25.90019502   234.25528563
 Q    196 195 194     1.874166481399    97.68414469   271.12429020
 Q    383 196 195     1.633431969811   139.58512818    38.79206610
 Q    384 383 196     0.874585616163    21.49696919   180.95673529
 Q    121 119  40     2.522241066988   111.45753024   256.41643854
 Q    386 121 119     1.623668685416   164.09470808   137.35998094
 Q    386 121 119     0.875728268357   163.27868970    44.01853780
 Q    308 306 305     2.397686384830    89.53841685   239.60584003
 Q    389 308 306     1.424429710446    88.87425586    89.83384947
 Q    390 389 308     0.822070556583    31.04056521    38.77873746
 Q    203 114 113     2.614364167441    83.77676610   121.49985525
 Q    392 203 114     1.481958164052   127.31620683    58.31719547
 Q    393 392 203     0.806101730553    26.56406541   288.95819074
 Q     75  74  30     2.702073278059   112.53342481   271.60022358
 Q    395  75  74     1.605054516208   107.59486320   254.87497407
 Q    395  75  74     0.844097150807   104.33737517   278.90416646
 Q    275 218 144     2.660920893225   113.09463997   269.00493602
 Q    398 275 218     1.569076161313    67.81417093    96.06782948
 Q    398 275 218     0.856387762640    45.66608318   108.41532925
 Q    157 156 155     2.562849976101   133.76409050   224.86989879
 Q    401 157 156     1.531731046888   127.41814143    44.27939464
 Q    401 157 156     0.832706430863   150.21082294    24.07009240
 Q    167 146 108     2.236805758219    70.24070982    38.59785023
 Q    404 167 146     1.460342425598    75.25467707    99.86991977
 Q    405 404 167     0.816455755078    26.94188522   325.22396519
 Q    295 294 293     1.695729931328   108.21953193   126.79145783
 Q    407 295 294     1.518584867566   131.77331370   234.35064098
 Q    408 407 295     0.819145896651    25.31365894   166.61801150
 Q    370 369 368     1.851566904003    82.81200381   242.55547559
 Q    410 370 369     1.629662541755   130.15966625    62.80679935
 Q    411 410 370     0.867352292901    23.05448870   189.46553305
 Q    331 329 234     2.130469431839   112.37819510    55.36348061
 Q    413 331 329     1.402996792584   133.00205509     4.05453088
 Q    413 331 329     0.769220384545   160.58382038   340.55395854
 Q    355 354 353     2.177820010928   113.05236771   181.02814367
 Q    416 355 354     1.496395669601   134.40198905   133.60535833
 Q    417 416 355     0.821766390162    25.51060364   185.83460097
 Q    309 308 306     2.495536014567   168.86643170   208.90301108
 Q    419 309 310     1.456777265061    65.71618142   124.43284969
 Q    420 419 309     0.818413098624    27.53482011    41.94699378
 Q    395  75  74     2.498519561660    72.03596047   103.50743199
 Q    422 395  75     1.575468184382    74.42205265    93.83370874
 Q    423 422 395     0.850764362206    25.94148602    26.48299023
 Q    356  91  89     2.298586522191   154.96988635    47.32588926
 Q    425 356  91     1.513836186646    66.89837052     0.28873885
 Q    426 425 356     0.834505841801    25.44100732   343.05721559
 Q    169 168 167     1.912851274930    91.18100899   250.38528308
 Q    428 169 168     1.589308025526   154.12786550   306.61378380
 Q    429 428 169     0.861510301738    23.90013459   131.99491108
 Q    260 141 140     2.420599099397    56.54208167   301.55760741
 Q    431 260 141     1.570668647424    66.26854498    69.94135638
 Q    432 431 260     0.838450952650    22.47536218    36.60786076
 Q     47  25  23     1.880159567696   119.94574351   156.20040634
 Q    434  47  25     1.525811259626   139.51449322   285.70018241
 Q    434  47  25     0.839523674473   161.03985572   256.03582119
 Q    317  44  46     2.077426292315    40.13299746   153.92374088
 Q    437 317  44     1.472311108428    87.25087691   232.11792808
 Q    438 437 317     0.812896057316    27.66608503   282.96643819
 Q    414 413 331     2.508485598922   137.01135890   322.01376936
 Q    440 414 413     1.532155344604    64.53504107    94.50206145
 Q    440 414 413     0.844037913840    55.13232356    67.34287497
 Q    162 161 143     2.955097291123   105.39902112    69.86119485
 Q    443 162 161     1.533786165018   105.31177890   305.06220569
 Q    444 443 162     0.831203946093    23.70763225   140.00996134
 Q    214 212 123     2.671441558410   113.16730130   132.14648982
 Q    446 214 212     1.540584304736   150.25722542   236.83437547
 Q    447 446 214     0.820304821393    25.06913940    83.36367515
 Q    302 235 233     2.193490369252    71.86272322   235.71084867
 Q    449 302 235     1.479526951427   100.78896737   198.79562042
 Q    449 302 235     0.826740588093   113.64096844   172.61313576
 Q    139 138 137     3.343964712732   105.78051657   135.99249375
 Q    452 139 138     1.630644044542    21.13278572   130.52036803
 Q    452 139 138     0.857029754443    39.95610490   144.04203132
 Q    402 401 157     2.291549693984   134.26661743   350.34261506
 Q    455 402 401     1.547061731154    77.74678613   140.02313913
 Q    456 455 402     0.852642949892    25.83018673   342.36970779
 Q    292 291 290     1.994718025186    95.68703953   147.53027184
 Q    458 292 291     1.577688182120   168.33989835     0.54788998
 Q    458 292 291     0.856212590424   165.18159049   221.34332984
 Q    394 393 392     1.980429246401   112.19242577   122.88576013
 Q    461 394 393     1.419929575718   133.45784510   348.32063415
 Q    462 461 394     0.811418511004    29.97983905   201.95286500
 Q    343 341 117     1.972688520776   116.42869939    93.65097862
 Q    464 343 341     1.587702742959   162.02666558   280.13543754
 Q    464 343 341     0.862554346114   158.98734128   353.58078575
 Q    439 438 437     2.032387758278    97.77835369   234.60801251
 Q    467 439 438     1.513836186646   123.31159402   352.52008668
 Q    468 467 439     0.832406150866    25.91630080   152.87846880
 Q    119  40  38     2.226948584948   139.02265383   118.25200176
 Q    470 119  40     1.564288975861    72.92436958   352.37601094
 Q    471 470 119     0.846817571854    23.47825033    45.74456938
 Q    465 464 343     2.406262662304   102.32045189   332.90344723
 Q    473 465 464     1.520164464787   120.60308954   348.78324531
 Q    474 473 465     0.824317899842    25.55607475   204.81508577
 Q    130 129 128     1.947536905940    91.86367619   117.53070647
 Q    476 130 129     1.545639026422   147.01199051   323.76151785
 Q    476 130 129     0.836719785830   167.97748713   297.05429118
 Q    300 299 295     2.675761573833   105.95055087   326.28237899
 Q    479 300 299     1.554959806554    97.18370225   230.98951314
 Q    479 300 299     0.838629834909   108.52091529   250.86704141
 Q    107  39  38     1.960331604602   128.38064983   220.86278780
 Q    482 107  39     1.560929210438   159.38484061   118.65425873
 Q    482 107  39     0.853580693315   165.33643632    31.09445549
 Q    122  51  50     2.213887982713   110.67204997   322.06390276
 Q    485 122  51     1.525811259626    86.80957545   175.85650436
 Q    485 122  51     0.834386001800    78.42338600   151.54815085
 Q     50  14  13     2.012013916453   105.69343989   230.35074931
 Q    488  50  14     1.438540927468   140.24354878   140.95411691
 Q    489 488  50     0.816026960339    28.70726764   161.49044859
 Q    214 212 123     1.975904856009    89.03609397    39.82711899
 Q    491 214 212     1.449551654823   156.65996661    71.91201282
 Q    491 214 212     0.802807573457   172.14828655   333.81866607
 Q    251 166 164     2.248799679829   137.23619141   294.52781890
 Q    494 251 166     1.511059231136    62.62071552    24.77736813
 Q    495 494 251     0.832826512546    25.03694824    42.22796061
 Q    211 209 177     1.956041921841   100.91033382   279.08186960
 Q    497 211 209     1.608166658030   134.01149353    98.71629633
 Q    498 497 211     0.863770802933    22.69850798   209.37913488
 Q    357 356  91     2.382225849914   166.08312381   349.71571762
 Q    500 357 358     1.600124995118    78.56997457   160.72289594
 Q    501 500 357     0.847289796941    22.05044796    21.73443153
 Q    419 309 310     2.093227173529    89.13346507   356.96213926
 Q    503 419 309     1.540064933696   130.32191069    65.27429030
 Q    504 503 419     0.844630096551    25.49688682    44.53985991
 Q    472 471 470     1.996471888107   101.16262805   123.23068768
 Q    506 472 471     1.552868313799   111.83312322   322.92440986
 Q    506 472 471     0.835344240418   135.35719208   324.38318999
 Q    369 368 146     2.853559181093   112.02209295    74.22734130
 Q    509 369 368     1.507481343168    73.83512260   147.97554085
 Q    509 369 368     0.836958780347    49.07857130   157.20086736
 Q    193 191 184     3.421125545782   139.13098773   125.90390226
 Q    512 193 191     1.522300890100    13.68655875   301.42696162
 Q    513 512 193     0.814248119433    25.41204222   187.17629943
 Q    292 291 290     1.905203401215    95.12724937   238.38149238
 Q    515 292 291     1.580158219926   149.52047108   196.41965799
 Q    516 515 292     0.855219270129    24.04672602   220.87632937
 Q    475 474 473     2.103948668575   131.00796875   191.70916731
 Q    518 475 474     1.588458372133   116.66086322   127.21596844
 Q    519 518 475     0.879715863219    25.88449508   167.79514561
 Q    157 156 155     2.258627902068   125.32900200   135.74317024
 Q    521 157 156     1.598155186457   149.97340385   286.35629718
 Q    522 521 157     0.864638652849    24.60067484   154.35263173
 Q    372 371 181     2.609597670140   141.74325746    63.63127873
 Q    524 372 371     1.575626859380    62.41507012   298.28718109
 Q    525 524 372     0.859883713068    25.34958582    44.37552972
 Q    105 104  88     2.525331661386   166.85227833   319.98699091
 Q    527 105 104     1.555956297587    88.04422030   258.92730862
 Q    527 105 104     0.829698740508    71.14891719   240.73209236
 Q    182 134  85     3.068126464147    91.10499985   122.98594335
 Q    530 182 134     1.599812489012    55.54904531   153.18699519
 Q    531 530 182     0.840357066966    22.14954159   237.47618779
 Q    312 311 194     2.103568396796   140.76204582   277.49991358
 Q    533 312 311     1.512117720285    85.02764141   184.48635229
 Q    534 533 312     0.838331676605    26.56769490   119.81571783
 Q    398 275 218     2.116293930436   171.54583851    26.37468084
 Q    536 398 400     1.493921015315    97.42929422   142.38089490
 Q    536 398 400     0.821888070238    75.75844168   155.25227025
 Q    143  67  65     1.993690046121   123.15248636   350.56927125
 Q    539 143  67     1.554541733116    93.27395146   251.19822208
 Q    540 539 143     0.830541991714    23.62515915   274.96699720
 Q    344  49  47     2.618167297940    84.87018383    15.63085149
 Q    542 344  49     1.494991638773   130.70379830   267.81199666
 Q    542 344  49     0.822313808713   120.48433202   296.03008094
 Q    304 303 302     2.186183889795    95.43666196   164.24674139
 Q    545 304 303     1.587009766826   117.14061761    78.04187116
 Q    546 545 304     0.855394645763    23.29028984   197.63618335
 Q    481 479 300     2.317175004181    90.12088646    85.17841216
 Q    548 481 479     1.584581963800   178.28031872   237.03793045
 Q    548 481 479     0.851469318296   158.60984642     1.80367331
 Q    403 401 157     2.306750961851   141.92992013   231.29622566
 Q    551 403 401     1.536131504787   146.91973919   309.85399660
 Q    552 551 403     0.835104783845    23.33512326   220.58501207
 Q    212 123 122     2.346934170359   166.82608489    37.83335370
 Q    554 212 214     1.590314434318    77.94509610   151.54173162
 Q    555 554 212     0.854692927314    22.61704888   105.50638698
 Q    480 479 300     2.326778889366   158.56078614   288.85296456
 Q    557 480 479     1.534568343216    85.26248022    99.41186902
 Q    557 480 479     0.845044377533    70.28474911   120.94636508
 Q    526 525 524     1.961249601657    99.76382731   140.93705692
 Q    560 526 525     1.553737429555   162.64249241   289.02627892
 Q    561 560 526     0.832946576918    24.14029956   192.66861248
 Q    529 527 105     2.113409567500    82.54866837   223.65116788
 Q    563 529 527     1.563681553258   144.36565244   201.58120875
 Q    564 563 529     0.841783820229    22.87085480   225.50216720
 Q    550 548 481     1.919270694821    95.68208888    79.12225808
 Q    566 550 548     1.445302736454   142.30011926   126.81024637
 Q    567 566 550     0.792590688817    29.16527467   240.64846779
 Q    299 295 294     2.955215728166    98.37527398   216.68899529
 Q    569 299 295     1.525286858266    57.16487628    64.91334549
 Q    570 569 299     0.820304821393    24.86665655   103.25704161
 Q    153 152  58     2.354930996866   160.50819761   140.75979472
 Q    572 153 152     1.516179408909   102.05007010   211.91560222
 Q    573 572 153     0.833126641034    24.89464479    93.45198778
 Q    325 324 323     2.022720939725   104.20669343   151.21967592
 Q    575 325 324     1.566716311270   143.37415439    97.55012863
 Q    576 575 325     0.861045875665    25.03238630   229.23600518
 Q    101  15   1     1.914915141723   139.78260600   171.77158975
 Q    578 101  15     1.624222891108   146.54700456   201.18298142
 Q    578 101  15     0.876926450736   164.30123110   162.07894392
 Q    241 239 151     1.921691962829   112.85254542   133.43158079
 Q    581 241 239     1.639115615202   148.72315936   198.39219056
 Q    582 581 241     0.869712596206    22.33614379   206.05475401
 Q    550 548 481     1.910026177831   102.68403143   275.36950549
 Q    584 550 548     1.588363938145   118.19716274   161.25614297
 Q    584 550 548     0.861452262171   141.75800860   170.84680537
 Q    508 506 472     1.824417715327   122.13283026   159.00360147
 Q    587 508 506     1.587608264025   151.49754678   325.94187586
 Q    587 508 506     0.849705831450   162.54066286   273.79525271
 Q    202 200 113     1.913347851281    97.51981609   248.89084431
 Q    590 202 200     1.545380212116   152.40539707    43.36324534
 Q    591 590 202     0.845044377533    25.30562904   213.60386802
 Q    147 146 108     2.133635395282   163.71183815   293.31035462
 Q    593 147 146     1.543567296881    67.99123786   143.72202014
 Q    593 147 146     0.841605608346    51.74570618   121.12543030
 Q    396 395  75     2.940697196244   100.85146351   288.02494620
 Q    596 396 395     1.590000000000    68.75334783   187.62036609
 Q    597 596 396     0.873269717785    24.52786471    50.74518905
 Q    519 518 475     2.440061474635   135.98904001   332.61057814
 Q    599 519 518     1.464411144454    61.81898472    12.45026319
 Q    599 519 518     0.810308583195    35.51354348     6.17272150
 Q    510 509 369     2.471133343225   113.07108711   196.85075166
 Q    602 510 509     1.577466322937    80.90477301   183.01631840
 Q    603 602 510     0.855160803592    24.57427845   320.87428773
 Q    435 434  47     3.086065456208    98.53201306   276.14863650
 Q    605 435 434     1.428425706854    52.11484562   307.37502926
 Q    606 605 435     0.798561206170    28.20955874   172.57641157
 Q     95  22  20     1.892115218479    83.73792342   221.54013242
 Q    608  95  22     1.646116642283   151.71660969   339.49794565
 Q    609 608  95     0.861452262171    21.50875990   160.43191178

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.165448052777     0.00000000     0.00000000
 H      1   2   0     2.000701527701   112.94178422     0.00000000
 C      1   2   3     2.882498328293   110.75810143   236.10106839
 H      4   1   2     2.067415665124   106.69134218    69.56123064
 H      4   1   2     2.058414063750   104.31806541   192.68875698
 C      4   1   2     2.867468716999   122.36752821   306.48679964
 H      7   4   1     2.090091779022   106.12794305   287.16485315
 H      7   4   1     2.110579614204   111.47370462   174.34338738
 C      7   4   1     2.894737241420   114.48885973    48.38325577
 H     10   7   4     2.128774602652   110.03918131   353.12527582
 H     10   7   4     2.045972196861   108.90322540   225.05041890
 O     10   7   4     2.805272827138   105.78534557   106.24397316
 H     13  10   7     1.791356716094   104.06146928   168.62332440
 O      1   2   3     2.709698592310   104.61867124   121.11459324
 H     15   1   2     1.793946390764   102.03372107   286.51465918
 O      9   7   4     4.418646854215   143.77056362   267.21919556
 H     17   9   7     1.806740266238    58.57149551   339.12043004
 H     17   9   7     1.903002069302    96.34434744    89.64827767
 O      8   7   4     5.016608953916   152.25610979   172.51858011
 H     20   8   7     1.819346041815   153.76356718   130.14042718
 H     20   8   7     1.842749461142    88.98403377    14.10057236
 O     16  15   1     3.882456024121   138.80482932   257.77497263
 H     23  16  15     1.782864221688    97.33001714   334.02896568
 H     23  16  15     1.884522221808   156.77374655   130.46128203
 O      9   7   4     5.268439877265   141.25946399   137.39045686
 H     26   9   7     1.860588690837    41.23302140   175.11427590
 H     26   9   7     1.838578254423    69.56381146   324.03707744
 O      2   1   3     5.801213007524   136.31555336   235.96867850
 H     29   2   1     1.896611092109   150.83354731    13.68375796
 H     29   2   1     1.897834560501    60.28544679    78.61404902
 O     28  26   9     3.694450839582   153.04069246   265.50188294
 H     32  28  26     1.828645710916    97.08068812    58.51185783
 H     32  28  26     1.784165692220   106.11064372   172.42287157
 O     32  28  26     5.451229405346    79.03707276   267.91085909
 H     35  32  28     1.777648811126    31.67364357    59.11451279
 H     35  32  28     1.817382153029    84.86088275   188.36774740
 O     31  29   2     5.338434520064   119.51961977   116.43146861
 H     38  31  29     1.837801171440    66.26339526    29.85105223
 H     38  31  29     1.845557277528    95.08634661   288.82679351
 O     30  29   2     4.569895449015   137.37288356   215.60190719
 H     41  30  29     1.967312912730    98.16370270    14.83896695
 H     41  30  29     1.831962542352   112.49340239   262.30476790
 O     33  32  28     5.798534650615    97.09987371   293.98414367
 H     44  33  32     1.839355009106    86.43140904    83.77487164
 H     44  33  32     1.781361343379    85.83458022   182.43026381
 O     25  23  16     4.386566857092   165.10542978   331.31687546
 H     47  25  23     1.717364978357    92.01298515    31.51795762
 H     47  25  23     1.897269980818   103.21564833   286.89370801
 O     14  13  10     5.771992075212   135.20566811   191.39642691
 H     50  14  13     1.757038864832    83.72311834    10.61022131
 H     50  14  13     1.738753436090    72.31391578   112.29732897
 O     19  17   9     3.445214853349   157.64849085   226.05521773
 H     53  19  17     1.905346303936    89.47946183    27.79237011
 H     53  19  17     1.864806414044   111.82664357   281.01259518
 O     18  17   9     6.076578861914    89.16878073   256.66020681
 H     56  18  17     1.844783134341    40.58421181    69.64517445
 H     56  18  17     1.877307623045   122.61534514   358.03778696
 O     45  44  33     5.474142277698   104.29931545   255.14078960
 H     59  45  44     1.820523358187   121.60018475   223.50400004
 H     59  45  44     1.912828548723    57.88776880   131.20027903
 O      3   1   2     6.118891201640   136.42047422   165.60749290
 H     62   3   1     1.746949349696    59.58287754   279.76987538
 H     62   3   1     1.806344918254    66.89246034   157.89859258
 O     53  19  17     5.243266427919    85.79743724   160.05948164
 H     65  53  19     1.841101508955     3.12637926    74.89711847
 H     65  53  19     1.775739359383   100.52381738   237.47302673
 O     23  16  15     5.637626661228    85.04219340   230.79750254
 H     68  23  16     1.790359689961   117.28305760   287.78729193
 H     68  23  16     1.824735837486    20.06827141   199.98259222
 O     14  13  10     5.658270487245   102.09641364   105.50172007
 H     71  14  13     1.836634930495   102.85594123   340.14351512
 H     71  14  13     1.777950116048   148.32175710   135.44676884
 O     30  29   2     4.037252945517   130.90709970    37.70081373
 H     74  30  29     1.863273801158   147.25690403   148.91842591
 H     74  30  29     1.812364604420    90.86130291   284.56108484
 O     14  13  10     3.800464305544   150.29480300    50.91216649
 H     77  14  13     1.887646290630    90.75297321    63.23234700
 H     77  14  13     1.822385886946   133.33603778   318.54017178
 O     17   9   7     5.293426152654   143.20387208   217.60334307
 H     80  17   9     1.740293110026   104.41298043   278.08568498
 H     80  17   9     1.786166102863     7.16101951    48.42263824
 O     24  23  16     3.915018198025   168.44937671   220.79454310
 H     83  24  23     1.841004524652   123.00818897   254.07827570
 H     83  24  23     1.794841946053   111.06032995    27.22864762
 O     33  32  28     4.041982402251   159.09946198   248.76653481
 H     86  33  32     1.818953433688   118.28855809   141.69929476
 H     86  33  32     1.784866090971    83.39715306   244.51194992
 O     21  20   8     3.713107487835   155.66228417    78.92327164
 H     89  21  20     1.837995472986   136.85545094   312.38934287
 H     89  21  20     1.779255181101    99.53320818   187.06858557
 O     79  77  14     3.404602683581   154.71648851    76.26796773
 H     92  79  77     1.890954056963   102.62049892   287.15758669
 H     92  79  77     1.817480397868   103.50323711    38.40947990
 O     22  20   8     4.120339725890   163.56363014   283.88860472
 H     95  22  20     1.834008176860    83.50679978   357.70922584
 H     95  22  20     1.844299129837   156.09932682   134.86645137
 O     54  53  19     4.130726935228   145.35171640   342.32096713
 H     98  54  53     1.866242095537   101.82575626    77.02880894
 H     98  54  53     1.842458753156   102.93604490   330.78875611
 O     15   1   2     4.845185578614   139.01463548   125.84682902
 H    101  15   1     1.881962308167   105.35628594   290.83092428
 H    101  15   1     1.783364899679     2.57958391     1.44909922
 O     88  86  33     3.847066572190   155.82628057    50.04918186
 H    104  88  86     1.805553962587   107.16354396   117.06210147
 H    104  88  86     1.855495522147   146.00172853   256.22708149
 O     39  38  31     3.518191000428   162.49045787   221.74298890
 H    107  39  38     1.881108229472   120.01327762   354.88101336
 H    107  39  38     1.865476536240    94.66899623   109.11540559
 Q     55  53  19     6.192710678265   159.08729839   264.47155012
 Q    110  55  53     2.768239166998   122.01860026     3.35464356
 Q    110  55  53     1.553028398733   149.77328534    11.17415140
 Q     75  74  30     4.521897863606   141.05443263    96.93559483
 Q    113  75  74     2.826893868975    79.10135217   307.52937178
 Q    114 113  75     1.564825605408    28.14118347   250.49928737
 Q     84  83  24     7.399188833071   147.90640492   153.58235081
 Q    116  84  83     2.810233075850    51.73789534    43.52317485
 Q    116  84  83     1.551533055707    37.77824347    76.60594999
 Q     40  38  31     7.888559835084   134.79789315   191.86873609
 Q    119  40  38     2.927917059252    77.25939130     3.48890150
 Q    119  40  38     1.594664631726    58.58349553   343.86358339
 Q     51  50  14     8.538718701225   108.38686633   198.80994479
 Q    122  51  50     3.056569955021    76.51241242   166.20673415
 Q    123 122  51     1.632399644525    24.53074601    33.34702389
 Q     37  35  32     6.228360746415   112.19505482   268.36270036
 Q    125  37  35     2.952995645887    99.37305247   240.40443917
 Q    126 125  37     1.609043823017    23.43503118   282.44698503
 Q     97  95  22     9.699984677853   134.00837071   130.96908831
 Q    128  97  95     2.692180016704    26.40116470   339.96551805
 Q    129 128  97     1.515673456001    29.77470626    69.12885234
 Q     42  41  30     7.556920062748   103.98931121   173.79290407
 Q    131  42  41     2.942941319145    15.22969905    66.96060067
 Q    132 131  42     1.587369952494    22.56691246   170.74056055
 Q     85  83  24     4.165806860574   143.61581221   300.66012877
 Q    134  85  83     2.925781874789    93.51072954   266.20635598
 Q    135 134  85     1.586132149202    23.41577681   309.55990507
 Q     38  31  29     6.194267454263   157.68457470   140.86361927
 Q    137  38  31     2.931939176371    13.28310114   296.65358870
 Q    138 137  38     1.608155829669    25.22833470   183.97761049
 Q     62   3   1     7.470754494433   163.60075076   156.55983805
 Q    140  62   3     3.046329964870   114.25877865   232.13108365
 Q    140  62   3     1.635896086859   128.38557309   208.97955481
 Q     67  65  53     4.614222123946   137.89881241   300.61994426
 Q    143  67  65     2.873067424674    66.67807592   166.05667972
 Q    144 143  67     1.552108358132    27.20450943   307.21768447
 Q    108 107  39     5.741285317335   118.20136970   174.72929480
 Q    146 108 107     3.220472585888    60.92107913   109.47105482
 Q    146 108 107     1.721000056915    79.45421360    99.35007144
 Q     44  33  32     3.430464566743    78.04013408   285.80267757
 Q    149  44  33     2.967832791822   131.60692465   200.74086381
 Q    149  44  33     1.595783930405   155.43435147   217.58246031
 Q     58  56  18     6.518760880922   137.34719639   134.21684097
 Q    152  58  56     3.056803610944    79.40261235   195.32945117
 Q    153 152  58     1.631414919961    21.27589438   167.36173097
 Q    137  38  31     6.612691526580   115.01923542    84.13012146
 Q    155 137  38     2.593335005961    61.81187983    48.44270298
 Q    156 155 137     1.472168218743    29.22646090   263.02244292
 Q    123 122  51     4.232775627795   147.80260983   218.86570498
 Q    158 123 122     2.802088562193    98.22065664     6.69315743
 Q    159 158 123     1.561741752089    27.35604809   304.25794221
 Q    143  67  65     6.264834033219   170.78018675   257.33423824
 Q    161 143 145     3.145869045258   132.57165318   100.63009451
 Q    162 161 143     1.696759408732    22.41488449   277.51954841
 Q     73  71  14     8.236366531199   121.32306632   251.91374332
 Q    164  73  71     3.084482290965   163.05928515   171.74534802
 Q    164  73  71     1.606822919511   145.53781185   132.62895829
 Q    146 108 107     8.939143693536    89.63162488   228.42818795
 Q    167 146 108     2.766626180667   171.14411239   228.84233754
 Q    168 167 146     1.538589905240    27.31364177   349.45569447
 Q     38  31  29     3.482740143570    79.91149915   201.61144349
 Q    170  38  31     2.849040264644   155.43075273   213.83071174
 Q    170  38  31     1.537428968000   170.58379564   132.45069505
 Q    110  55  53     4.452621463425    47.61398327   126.19200041
 Q    173 110  55     2.950091892347    74.79717114    80.61875656
 Q    173 110  55     1.598802122736    58.73877679    59.81262380
 Q    159 158 123     4.619636426946   150.83483967    78.22883528
 Q    176 159 158     2.831059514481    63.21171398    26.30095739
 Q    176 159 158     1.530911450222    57.78036295    54.23894352
 Q     40  38  31     4.980315773785   166.39984701   341.15885944
 Q    179  40  38     2.840944155181    58.72825315   201.43202462
 Q    179  40  38     1.537777341198    36.25118263   187.21577839
 Q    134  85  83     5.106947729072   110.98175750   117.28813501
 Q    182 134  85     2.879523485106    78.35220033   325.69238828
 Q    183 182 134     1.580267590459    25.08070773     3.83032106
 Q    182 134  85     8.031002581159   134.85015450    69.37124473
 Q    185 182 134     2.892392374902   108.26627051   105.72776592
 Q    186 185 182     1.557735077991    24.76043689    96.42350584
 Q     72  71  14     4.393156045771   153.24230450   184.99266725
 Q    188  72  71     2.867780043065    86.04067742   143.31383574
 Q    189 188  72     1.567219962721    25.58114868   355.99322178
 Q    184 183 182     4.159630207796   101.37994135    87.22062274
 Q    191 184 183     2.836667137998   131.79181975    42.81243356
 Q    191 184 183     1.574040914563   158.08686840    59.03778867
 Q     90  89  21     4.643691975627   166.53810879   249.82981703
 Q    194  90  89     3.050254479455    82.00325051   120.81529232
 Q    195 194  90     1.631086546328    21.13384281    11.71215906
 Q    182 134  85     7.201071645932   112.15268385   211.25364332
 Q    197 182 134     2.951423134013    77.05640847    71.72341321
 Q    197 182 134     1.544843890740    71.55939647    93.73107318
 Q    113  75  74     4.520673621024    63.73231190    65.78610787
 Q    200 113  75     3.009830118122    77.23921733   212.05583475
 Q    200 113  75     1.591638593574    59.81073994   192.97900423
 Q    114 113  75     6.465929311614   136.57438658   160.97409879
 Q    203 114 113     2.957768533376   121.05156498    15.37463723
 Q    203 114 113     1.563113104689   123.05649128    43.10533544
 Q    102 101  15     4.293214899667    88.78943802   286.34518252
 Q    206 102 101     2.899606026561   127.96291166   203.15640488
 Q    207 206 102     1.595224379236    25.97862733   188.20426275
 Q    177 176 159     4.395147126128   130.74872677   270.58766331
 Q    209 177 176     2.997108031407    69.80852946   244.31917987
 Q    209 177 176     1.611926422957    52.43170992   226.42056187
 Q    123 122  51     7.513937028545   119.16213644    84.49235050
 Q    212 123 122     2.712398906337    72.50093949   104.65774678
 Q    212 123 122     1.534988141790    90.37608566   126.81572820
 Q    140  62   3     4.583043672141   109.94891694    19.16447757
 Q    215 140  62     2.684608556740    88.69445260   352.81348069
 Q    216 215 140     1.526473000727    28.79040649   297.27252408
 Q    144 143  67     4.019878804582   136.10830144   123.44663195
 Q    218 144 143     2.880825356992    81.94509701   343.76124077
 Q    218 144 143     1.579928586360    76.07492205   318.57335839
 Q     50  14  13     6.736071877563   123.32030246   195.44913969
 Q    221  50  14     2.876731775714   125.56485603   252.82437285
 Q    222 221  50     1.570293057577    26.21132898   337.22626519
 Q    120 119  40     4.016279370033   102.07930279   169.43130415
 Q    224 120 119     2.812963831887    95.26490690   226.48147004
 Q    224 120 119     1.524717424527    67.93434236   221.11028409
 Q    122  51  50     6.895843443594    88.11001552   281.77541584
 Q    227 122  51     2.863293681829    48.97150583   340.16105395
 Q    228 227 122     1.541025026635    26.79783062    65.01360949
 Q    129 128  97     4.790856414312   145.01701647   235.88536416
 Q    230 129 128     2.942516586619    64.62520667   351.23671002
 Q    230 129 128     1.595448223253    42.72457566     5.59043078
 Q    204 203 114     5.682328243090    89.71878169   257.37015119
 Q    233 204 203     3.054641611694   116.97406018    21.01012888
 Q    233 204 203     1.634585797433   124.24888180    46.65296432
 Q    100  98  54     4.331225915256   164.65585239   176.60547883
 Q    236 100  98     2.820823766878    98.86087793    62.62141134
 Q    236 100  98     1.555096499907    76.44710699    47.10775713
 Q    151 149  44     5.344551769042   105.40931014    64.00366280
 Q    239 151 149     2.831185650484    89.34281669    17.12219511
 Q    239 151 149     1.576987498161   110.29937061     0.37136225
 Q    176 159 158     6.907873139730    99.07313731   285.65321387
 Q    242 176 159     2.934191587802   139.52811546   342.51148117
 Q    242 176 159     1.590516377687   158.42830933    16.79977683
 Q    231 230 129     9.176580931863    88.30847730   275.74010599
 Q    245 231 230     2.898189376160    51.32748160   347.49913965
 Q    245 231 230     1.601368688605    64.55971781    13.35536218
 Q    188  72  71     5.093504315969    80.38409925   261.10848843
 Q    248 188  72     3.036467086138    76.17393633   245.95484885
 Q    249 248 188     1.604153776606    22.49767744   231.49145553
 Q    166 164  73     5.880784007430    89.83543733    17.14294277
 Q    251 166 164     2.882126640815    34.24573252   127.61479982
 Q    252 251 166     1.593656590770    25.65573500   184.72588183
 Q    150 149  44     4.493894302629   138.36631545     8.58291215
 Q    254 150 149     2.881011290666    75.20855217   222.81678465
 Q    254 150 149     1.551993314707    52.15701355   225.46168363
 Q    228 227 122     5.423250621494   100.10988051   153.77857026
 Q    257 228 227     2.879461476525   127.54005496   119.08762407
 Q    257 228 227     1.567903393219   103.28081431   130.47652631
 Q    141 140  62     6.137305665904   102.40959532    89.15533540
 Q    260 141 140     2.906371762652   122.08633085   149.51846518
 Q    260 141 140     1.589393369443   121.98495094   121.23840044
 Q    151 149  44     3.576478327408   102.25722726   132.03726925
 Q    263 151 149     2.905388634755   143.16180328   356.43483759
 Q    264 263 151     1.601368688605    26.38884426   171.00150601
 Q     58  56  18     3.937665110310   140.48322980   253.35329027
 Q    266  58  56     2.749600228706    66.16688553   132.60052488
 Q    267 266  58     1.483284551595    25.49114708   100.97220837
 Q     96  95  22     4.726620238427   141.10513098   248.39068319
 Q    269  96  95     3.047443400311    88.49838459   177.10799246
 Q    269  96  95     1.591077584570    70.96041223   187.57892989
 Q     59  45  44     6.250910133617   113.86328019     5.59593989
 Q    272  59  45     3.061647947467    57.74181060    70.64843788
 Q    273 272  59     1.635022677247    23.15116463   142.42620743
 Q    218 144 143     4.325326773953    87.56219126   107.07531345
 Q    275 218 144     3.014749936281    77.11448718   120.31504359
 Q    275 218 144     1.622305397489    63.71682544   100.86645343
 Q    219 218 144     4.081720961011   104.75453805   127.16911928
 Q    278 219 218     2.792258210036    76.04449162   238.35999482
 Q    278 219 218     1.555211313779    70.42394835   211.13399076
 Q    222 221  50     8.136055611080   152.85442028     7.92935752
 Q    281 222 221     2.881940779100    51.37651133    37.19774281
 Q    282 281 222     1.591077584570    25.27685997    30.60915038
 Q    168 167 169     5.214617003413   171.43623831   182.78670296
 Q    284 168 169     2.875738514821    65.15931596   230.17497085
 Q    285 284 168     1.534057281703    26.75512060    30.40192896
 Q    230 129 128     5.126315363618   119.17730127   232.52887628
 Q    287 230 129     3.058613839135   157.75150471    46.72895629
 Q    288 287 230     1.657366311729    22.75985973     7.86544988
 Q    269  96  95     7.980329349226   129.88358422   334.01150549
 Q    290 269  96     2.765593375710    86.23246554    13.33319797
 Q    291 290 269     1.517204142344    26.65693779   346.87398971
 Q    261 260 141     6.752565562847   103.89872322   133.07862789
 Q    293 261 260     2.998120638365    96.09867817    10.54216098
 Q    294 293 261     1.607489512744    23.26986224   205.50692388
 Q    283 282 281     3.707573326357   100.05462463   197.66510440
 Q    296 283 282     2.977263374062   134.49319880   250.75533486
 Q    297 296 283     1.605266458835    22.19208770   195.32015110
 Q    295 294 293     4.516603593382    83.24339608   202.75565900
 Q    299 295 294     2.762169450994   119.85683340    77.54386169
 Q    299 295 294     1.507759891579   140.44459656    54.23930233
 Q    235 233 204     4.936708341792   128.06439608   106.87377347
 Q    302 235 233     3.040874109801    65.58941705   143.28672782
 Q    303 302 235     1.637641508628    22.91014175   187.14585876
 Q    198 197 182     7.143414745623   102.44394613   163.98350364
 Q    305 198 197     2.881135239783    51.32503338   245.76906775
 Q    306 305 198     1.567903393219    26.24284304   249.48195686
 Q    306 305 198     4.598135123870   104.34605229   302.49967792
 Q    308 306 305     2.974083145235   128.49823195   107.57648526
 Q    309 308 306     1.560369194256    22.55745460   308.96421816
 Q    194  90  89     5.755480410809   130.76712608    14.35379393
 Q    311 194  90     2.959156661316    87.82502777     5.70200399
 Q    311 194  90     1.605043984098   107.37045843   352.87044474
 Q    234 233 204     4.259435998751   106.22793300   320.68915454
 Q    314 234 233     2.942455905539   103.30343868    99.10959998
 Q    314 234 233     1.595672035869    87.49755957   117.15487765
 Q     44  33  32     6.126065436567   171.81084661   162.64418383
 Q    317  44  46     2.680082062525    75.26494910   355.39597261
 Q    317  44  46     1.503490624233    76.01749941   325.09408106
 Q    319 317  44     4.020322955733   110.39255770   265.10044947
 Q    320 319 317     2.828914341935   145.52598569   333.68614972
 Q    320 319 317     1.551533055707   170.54611422   335.37715636
 Q     49  47  25     7.688491917620   101.33999543   212.87112538
 Q    323  49  47     3.025627996260    84.11333288   183.28381933
 Q    324 323  49     1.654023213315    23.97330646    50.45741556
 Q    250 249 248     7.590326786483   116.74671861   181.64503391
 Q    326 250 249     2.937171852607    18.60579033    78.14307730
 Q    327 326 250     1.574154346690    21.76872028    53.80751135
 Q    234 233 204     3.983782932874   171.39319043   297.08393712
 Q    329 234 235     2.960604448736   108.56066593    61.98699323
 Q    329 234 235     1.565396022664    85.46426302    67.09667480
 Q    154 153 152     3.819958800293    97.79536061   222.18255345
 Q    332 154 153     2.787201912153   133.39402952    59.52959216
 Q    332 154 153     1.538241716067   158.80046701    49.54420028
 Q     55  53  19     3.779546752968    85.43164661   192.33715938
 Q    335  55  53     3.020371217994   119.45404772   165.98679558
 Q    336 335  55     1.609820415385    21.91287252   196.53455300
 Q    195 194  90     5.688954537593   108.19976557   220.17516380
 Q    338 195 194     2.936624683778   120.48877231    90.75089462
 Q    339 338 195     1.612037189246    24.79861804   194.17900181
 Q    117 116  84     4.497548198733   137.72899894   233.40620852
 Q    341 117 116     2.997108031407    63.53146341   115.70044250
 Q    341 117 116     1.609043823017    41.66854001   129.91454188
 Q     49  47  25     4.231552129793   142.46647260   276.20737676
 Q    344  49  47     2.840629887969    58.96480732   261.98693226
 Q    344  49  47     1.582525761932    52.94400489   230.25320463
 Q    237 236 100     4.543563453530   110.17314100   332.73078994
 Q    347 237 236     2.936867882510   112.43766255    33.01784424
 Q    347 237 236     1.603597145972   134.86472247    50.70977541
 Q    288 287 230     5.524144971406    88.45462463   114.78523109
 Q    350 288 287     2.975583676679   110.63163083   248.85902018
 Q    351 350 288     1.609487635968    23.58256069   189.57026117
 Q    223 222 221     4.107318773959    99.49703445   192.88353200
 Q    353 223 222     2.852610295724   153.00494516   127.60555659
 Q    354 353 223     1.542762045815    27.09775043   194.59627334
 Q     91  89  21     4.207686462770   165.89044480     3.03375850
 Q    356  91  89     2.834715179825    63.75523025   176.76753261
 Q    357 356  91     1.556588419699    26.51041258    56.06888825
 Q    221  50  14     4.536208763202    55.07331544   315.14960971
 Q    359 221  50     2.873440283987   152.70728050    68.43776259
 Q    359 221  50     1.552568446584   168.66352674   132.99928623
 Q    243 242 176     4.778466891081   124.97841959   133.22590470
 Q    362 243 242     2.933582998496   161.95174963     3.55456926
 Q    363 362 243     1.604710214160    24.46381638   332.50063451
 Q     73  71  14     4.394984622768   149.77023463   141.37180548
 Q    365  73  71     2.953962929423    76.56954804   220.83056144
 Q    365  73  71     1.612480178315    53.59094779   214.24232273
 Q    146 108 107     4.620602599155    78.06704343   269.12556411
 Q    368 146 108     2.981578250782    65.49397386   149.85889276
 Q    369 368 146     1.615025007434    23.19867556   319.79974314
 Q    181 179  40     3.926903650937    95.60634675   264.24894015
 Q    371 181 179     2.819874133093   154.04070574   212.05577557
 Q    372 371 181     1.552568446584    26.13845164   202.60555981
 Q    280 278 219     6.204348198247   111.81503651   217.03358552
 Q    374 280 278     2.781109379893    51.12505410    84.75572755
 Q    375 374 280     1.541140888823    26.63050571   198.01177305
 Q    161 143 145     5.960940327009    90.71392350   300.74587035
 Q    377 161 143     2.713386154676    67.72270986   342.12883572
 Q    378 377 161     1.542414798473    29.84833363    80.24808392
 Q    228 227 122     4.096741465456   115.58243883   243.68196200
 Q    380 228 227     2.950999622261    82.87340041   239.07969397
 Q    381 380 228     1.633930258687    25.90019502   234.25528563
 Q    196 195 194     3.541661379219    97.68414469   271.12429020
 Q    383 196 195     3.086739081334   139.58512818    38.79206610
 Q    384 383 196     1.652727295216    21.49696919   180.95673529
 Q    121 119  40     4.766344860336   111.45753024   256.41643854
 Q    386 121 119     3.068289147660   164.09470808   137.35998094
 Q    386 121 119     1.654886594928   163.27868970    44.01853780
 Q    308 306 305     4.530970622361    89.53841685   239.60584003
 Q    389 308 306     2.691782049763    88.87425586    89.83384947
 Q    390 389 308     1.553488214701    31.04056521    38.77873746
 Q    203 114 113     4.940432290801    83.77676610   121.49985525
 Q    392 203 114     2.800495071987   127.31620683    58.31719547
 Q    393 392 203     1.523311506825    26.56406541   288.95819074
 Q     75  74  30     5.106178489318   112.53342481   271.60022358
 Q    395  75  74     3.033113465647   107.59486320   254.87497407
 Q    395  75  74     1.595112445448   104.33737517   278.90416646
 Q    275 218 144     5.028411752224   113.09463997   269.00493602
 Q    398 275 218     2.965124228146    67.81417093    96.06782948
 Q    398 275 218     1.618338335832    45.66608318   108.41532925
 Q    157 156 155     4.843084577157   133.76409050   224.86989879
 Q    401 157 156     2.894552189442   127.41814143    44.27939464
 Q    401 157 156     1.573587104285   150.21082294    24.07009240
 Q    167 146 108     4.226950297811    70.24070982    38.59785023
 Q    404 167 146     2.759647246126    75.25467707    99.86991977
 Q    405 404 167     1.542877777561    26.94188522   325.22396519
 Q    295 294 293     3.204465167302   108.21953193   126.79145783
 Q    407 295 294     2.869709510817   131.77331370   234.35064098
 Q    408 407 295     1.547961408396    25.31365894   166.61801150
 Q    370 369 368     3.498954367199    82.81200381   242.55547559
 Q    410 370 369     3.079615894627   130.15966625    62.80679935
 Q    411 410 370     1.639058295211    23.05448870   189.46553305
 Q    331 329 234     4.026003762866   112.37819510    55.36348061
 Q    413 331 329     2.651279704753   133.00205509     4.05453088
 Q    413 331 329     1.453615863420   160.58382038   340.55395854
 Q    355 354 353     4.115483389628   113.05236771   181.02814367
 Q    416 355 354     2.827778003531   134.40198905   133.60535833
 Q    417 416 355     1.552913423467    25.51060364   185.83460097
 Q    309 308 306     4.715879624869   168.86643170   208.90301108
 Q    419 309 310     2.752910069089    65.71618142   124.43284969
 Q    420 419 309     1.546576620814    27.53482011    41.94699378
 Q    395  75  74     4.721517711783    72.03596047   103.50743199
 Q    422 395  75     2.977203401188    74.42205265    93.83370874
 Q    423 422 395     1.607711649070    25.94148602    26.48299023
 Q    356  91  89     4.343699022064   154.96988635    47.32588926
 Q    425 356  91     2.860735804381    66.89837052     0.28873885
 Q    426 425 356     1.576987498161    25.44100732   343.05721559
 Q    169 168 167     3.614765044539    91.18100899   250.38528308
 Q    428 169 168     3.003356910686   154.12786550   306.61378380
 Q    429 428 169     1.628018531836    23.90013459   131.99491108
 Q    260 141 140     4.574269377876    56.54208167   301.55760741
 Q    431 260 141     2.968133590767    66.26854498    69.94135638
 Q    432 431 260     1.584442677234    22.47536218    36.60786076
 Q     47  25  23     3.552986671018   119.94574351   156.20040634
 Q    434  47  25     2.883365412746   139.51449322   285.70018241
 Q    434  47  25     1.586469827696   161.03985572   256.03582119
 Q    317  44  46     3.925766755882    40.13299746   153.92374088
 Q    437 317  44     2.782264778859    87.25087691   232.11792808
 Q    438 437 317     1.536150923672    27.66608503   282.96643819
 Q    414 413 331     4.740350792848   137.01135890   322.01376936
 Q    440 414 413     2.895353995926    64.53504107    94.50206145
 Q    440 414 413     1.595000503805    55.13232356    67.34287497
 Q    162 161 143     5.584324579314   105.39902112    69.86119485
 Q    443 162 161     2.898435799881   105.31177890   305.06220569
 Q    444 443 162     1.570747819550    23.70763225   140.00996134
 Q    214 212 123     5.048292928171   113.16730130   132.14648982
 Q    446 214 212     2.911282422169   150.25722542   236.83437547
 Q    447 446 214     1.550151458767    25.06913940    83.36367515
 Q    302 235 233     4.145096075280    71.86272322   235.71084867
 Q    449 302 235     2.795900745953   100.78896737   198.79562042
 Q    449 302 235     1.562313295292   113.64096844   172.61313576
 Q    139 138 137     6.319177508561   105.78051657   135.99249375
 Q    452 139 138     3.081470666094    21.13278572   130.52036803
 Q    452 139 138     1.619551524518    39.95610490   144.04203132
 Q    402 401 157     4.330401343902   134.26661743   350.34261506
 Q    455 402 401     2.923522984150    77.74678613   140.02313913
 Q    456 455 402     1.611261665314    25.83018673   342.36970779
 Q    292 291 290     3.769470781997    95.68703953   147.53027184
 Q    458 292 291     2.981398588930   168.33989835     0.54788998
 Q    458 292 291     1.618007308316   165.18159049   221.34332984
 Q    394 393 392     3.742468903306   112.19242577   122.88576013
 Q    461 394 393     2.683278027563   133.45784510   348.32063415
 Q    462 461 394     1.533358765792    29.97983905   201.95286500
 Q    343 341 117     3.727841051796   116.42869939    93.65097862
 Q    464 343 341     3.000323366268   162.02666558   280.13543754
 Q    464 343 341     1.629991489779   158.98734128   353.58078575
 Q    439 438 437     3.840656261080    97.77835369   234.60801251
 Q    467 439 438     2.860735804381   123.31159402   352.52008668
 Q    468 467 439     1.573019657329    25.91630080   152.87846880
 Q    119  40  38     4.208322939874   139.02265383   118.25200176
 Q    470 119  40     2.956077758689    72.92436958   352.37601094
 Q    471 470 119     1.600253296195    23.47825033    45.74456938
 Q    465 464 343     4.547177438035   102.32045189   332.90344723
 Q    473 465 464     2.872694516966   120.60308954   348.78324531
 Q    474 473 465     1.557735077991    25.55607475   204.81508577
 Q    130 129 128     3.680311387932    91.86367619   117.53070647
 Q    476 130 129     2.920834461839   147.01199051   323.76151785
 Q    476 130 129     1.581171246053   167.97748713   297.05429118
 Q    300 299 295     5.056456574214   105.95055087   326.28237899
 Q    479 300 299     2.938448183643    97.18370225   230.98951314
 Q    479 300 299     1.584780715714   108.52091529   250.86704141
 Q    107  39  38     3.704489864367   128.38064983   220.86278780
 Q    482 107  39     2.949728722167   159.38484061   118.65425873
 Q    482 107  39     1.613033743568   165.33643632    31.09445549
 Q    122  51  50     4.183641978507   110.67204997   322.06390276
 Q    485 122  51     2.883365412746    86.80957545   175.85650436
 Q    485 122  51     1.576761033380    78.42338600   151.54815085
 Q     50  14  13     3.802155279734   105.69343989   230.35074931
 Q    488  50  14     2.718448385351   140.24354878   140.95411691
 Q    489 488  50     1.542067472937    28.70726764   161.49044859
 Q    214 212 123     3.733919044542    89.03609397    39.82711899
 Q    491 214 212     2.739255644588   156.65996661    71.91201282
 Q    491 214 212     1.517086452072   172.14828655   333.81866607
 Q    251 166 164     4.249615524927   137.23619141   294.52781890
 Q    494 251 166     2.855488118980    62.62071552    24.77736813
 Q    495 494 251     1.573814025781    25.03694824    42.22796061
 Q    211 209 177     3.696383538749   100.91033382   279.08186960
 Q    497 211 209     3.038994561380   134.01149353    98.71629633
 Q    498 497 211     1.632290260021    22.69850798   209.37913488
 Q    357 356  91     4.501754445486   166.08312381   349.71571762
 Q    500 357 358     3.023798020814    78.56997457   160.72289594
 Q    501 500 357     1.601145672284    22.05044796    21.73443153
 Q    419 309 310     3.955626094052    89.13346507   356.96213926
 Q    503 419 309     2.910300953141   130.32191069    65.27429030
 Q    504 503 419     1.596119566949    25.49688682    44.53985991
 Q    472 471 470     3.772785102594   101.16262805   123.23068768
 Q    506 472 471     2.934495835124   111.83312322   322.92440986
 Q    506 472 471     1.578571841939   135.35719208   324.38318999
 Q    369 368 146     5.392445359202   112.02209295    74.22734130
 Q    509 369 368     2.848726890584    73.83512260   147.97554085
 Q    509 369 368     1.581622880237    49.07857130   157.20086736
 Q    193 191 184     6.464990351289   139.13098773   125.90390226
 Q    512 193 191     2.876731775714    13.68655875   301.42696162
 Q    513 512 193     1.538705950789    25.41204222   187.17629943
 Q    292 291 290     3.600312657711    95.12724937   238.38149238
 Q    515 292 291     2.986066283925   149.52047108   196.41965799
 Q    516 515 292     1.616130204996    24.04672602   220.87632937
 Q    475 474 473     3.975886783436   131.00796875   191.70916731
 Q    518 475 474     3.001751298466   116.66086322   127.21596844
 Q    519 518 475     1.662422057151    25.88449508   167.79514561
 Q    157 156 155     4.268188173342   125.32900200   135.74317024
 Q    521 157 156     3.020075621910   149.97340385   286.35629718
 Q    522 521 157     1.633930258687    24.60067484   154.35263173
 Q    372 371 181     4.931424916284   141.74325746    63.63127873
 Q    524 372 371     2.977503253479    62.41507012   298.28718109
 Q    525 524 372     1.624944724718    25.34958582    44.37552972
 Q    105 104  88     4.772185237340   166.85227833   319.98699091
 Q    527 105 104     2.940331278789    88.04422030   258.92730862
 Q    527 105 104     1.567903393219    71.14891719   240.73209236
 Q    182 134  85     5.797918761474    91.10499985   122.98594335
 Q    530 182 134     3.023207469860    55.54904531   153.18699519
 Q    531 530 182     1.588044711271    22.14954159   237.47618779
 Q    312 311 194     3.975168173917   140.76204582   277.49991358
 Q    533 312 311     2.857488373588    85.02764141   184.48635229
 Q    534 533 312     1.584217278175    26.56769490   119.81571783
 Q    398 275 218     3.999215947404   171.54583851    26.37468084
 Q    536 398 400     2.823101584655    97.42929422   142.38089490
 Q    536 398 400     1.553143365487    75.75844168   155.25227025
 Q    143  67  65     3.767528183093   123.15248636   350.56927125
 Q    539 143  67     2.937658139341    93.27395146   251.19822208
 Q    540 539 143     1.569496907061    23.62515915   274.96699720
 Q    344  49  47     4.947619165894    84.87018383    15.63085149
 Q    542 344  49     2.825124769782   130.70379830   267.81199666
 Q    542 344  49     1.553947894609   120.48433202   296.03008094
 Q    304 303 302     4.131288830104    95.43666196   164.24674139
 Q    545 304 303     2.999013831159   117.14061761    78.04187116
 Q    546 545 304     1.616461616915    23.29028984   197.63618335
 Q    481 479 300     4.378826162269    90.12088646    85.17841216
 Q    548 481 479     2.994425948333   178.28031872   237.03793045
 Q    548 481 479     1.609043823017   158.60984642     1.80367331
 Q    403 401 157     4.359127577058   141.92992013   231.29622566
 Q    551 403 401     2.902867849736   146.91973919   309.85399660
 Q    552 551 403     1.578119334594    23.33512326   220.58501207
 Q    212 123 122     4.435062836321   166.82608489    37.83335370
 Q    554 212 214     3.005258747683    77.94509610   151.54173162
 Q    555 554 212     1.615135561222    22.61704888   105.50638698
 Q    480 479 300     4.396974875091   158.56078614   288.85296456
 Q    557 480 479     2.899913902463    85.26248022    99.41186902
 Q    557 480 479     1.596902444547    70.28474911   120.94636508
 Q    526 525 524     3.706224627394    99.76382731   140.93705692
 Q    560 526 525     2.936138225882   162.64249241   289.02627892
 Q    561 560 526     1.574040914563    24.14029956   192.66861248
 Q    529 527 105     3.993765291384    82.54866837   223.65116788
 Q    563 529 527     2.954929896323   144.36565244   201.58120875
 Q    564 563 529     1.590740884200    22.87085480   225.50216720
 Q    550 548 481     3.626895990073    95.68208888    79.12225808
 Q    566 550 548     2.731226352504   142.30011926   126.81024637
 Q    567 566 550     1.497779338161    29.16527467   240.64846779
 Q    299 295 294     5.584548392891    98.37527398   216.68899529
 Q    569 299 295     2.882374437793    57.16487628    64.91334549
 Q    570 569 299     1.550151458767    24.86665655   103.25704161
 Q    153 152  58     4.450174648359   160.50819761   140.75979472
 Q    572 153 152     2.865163852729   102.05007010   211.91560222
 Q    573 572 153     1.574381186427    24.89464479    93.45198778
 Q    325 324 323     3.822388621427   104.20669343   151.21967592
 Q    575 325 324     2.960664757848   143.37415439    97.55012863
 Q    576 575 325     1.627140893750    25.03238630   229.23600518
 Q    101  15   1     3.618665187555   139.78260600   171.77158975
 Q    578 101  15     3.069336444640   146.54700456   201.18298142
 Q    578 101  15     1.657150831482   164.30123110   162.07894392
 Q    241 239 151     3.631471523504   112.85254542   133.43158079
 Q    581 241 239     3.097479614566   148.72315936   198.39219056
 Q    582 581 241     1.643518622052    22.33614379   206.05475401
 Q    550 548 481     3.609426384721   102.68403143   275.36950549
 Q    584 550 548     3.001572844091   118.19716274   161.25614297
 Q    584 550 548     1.627908852951   141.75800860   170.84680537
 Q    508 506 472     3.447649835843   122.13283026   159.00360147
 Q    587 508 506     3.000144826957   151.49754678   325.94187586
 Q    587 508 506     1.605711315836   162.54066286   273.79525271
 Q    202 200 113     3.615703437847    97.51981609   248.89084431
 Q    590 202 200     2.920345373681   152.40539707    43.36324534
 Q    591 590 202     1.596902444547    25.30562904   213.60386802
 Q    147 146 108     4.031986566724   163.71183815   293.31035462
 Q    593 147 146     2.916919460382    67.99123786   143.72202014
 Q    593 147 146     1.590404112547    51.74570618   121.12543030
 Q    396 395  75     5.557112343692   100.85146351   288.02494620
 Q    596 396 395     3.004664552935    68.75334783   187.62036609
 Q    597 596 396     1.650240607660    24.52786471    50.74518905
 Q    519 518 475     4.611047936993   135.98904001   332.61057814
 Q    599 519 518     2.767336010480    61.81898472    12.45026319
 Q    599 519 518     1.531261306205    35.51354348     6.17272150
 Q    510 509 369     4.669765259097   113.07108711   196.85075166
 Q    602 510 509     2.980979335834    80.90477301   183.01631840
 Q    603 602 510     1.616019719253    24.57427845   320.87428773
 Q    435 434  47     5.831818543588    98.53201306   276.14863650
 Q    605 435 434     2.699333388606    52.11484562   307.37502926
 Q    606 605 435     1.509061980835    28.20955874   172.57641157
 Q     95  22  20     3.575579576750    83.73792342   221.54013242
 Q    608  95  22     3.110709638404   151.71660969   339.49794565
 Q    609 608  95     1.627908852951    21.50875990   160.43191178

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
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                      - 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                                                         
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Reading SHARK input file final057.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
Number of basis functions                   ...   2932
Number of shells                            ...   1172
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2605
   # of shells in Aux-J                     ...    915
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  2.8 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    266854
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    316622
          la=0 lb=0:  70277 shell pairs
          la=1 lb=0:  77005 shell pairs
          la=1 lb=1:  21021 shell pairs
          la=2 lb=0:  39674 shell pairs
          la=2 lb=1:  22639 shell pairs
          la=2 lb=2:   5951 shell pairs
          la=3 lb=0:  15541 shell pairs
          la=3 lb=1:   9129 shell pairs
          la=3 lb=2:   4646 shell pairs
          la=3 lb=3:    971 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5751.821483779537 Eh

SHARK setup successfully completed in   9.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 378.1 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final057.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5751.8214837795 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.711e-06
Time for diagonalization                   ...    1.113 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.358 sec
Total time needed                          ...    2.547 sec

Time for model grid setup =    2.112 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 (   2.7 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.971420243
     EX              =   -312.284309663
     EC              =    -12.286833505
     EX+EC           =   -324.571143168
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.1 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                  ...   463713
Total number of batches                      ...     7427
Average number of points per batch           ...       62
Average number of grid points per atom       ...      760
Time for grid setup =    7.296 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                  ...    58921
Total number of batches                      ...     1161
Average number of points per batch           ...       50
Average number of grid points per atom       ...       97
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                  ...   128378
Total number of batches                      ...     2196
Average number of points per batch           ...       58
Average number of grid points per atom       ...      210
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                  ...   274204
Total number of batches                      ...     4473
Average number of points per batch           ...       61
Average number of grid points per atom       ...      450
UseSFitting                                  ... on

Time for X-Grid setup             =   13.894 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.205 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2837.0484791342   0.000000000000 1.62445161  0.00138434  0.3943691 0.7000
  1  -2838.7003838655  -1.651904731273 1.18554095  0.00100542  0.1556163 0.7000
                               ***Turning on DIIS***
  2  -2839.2224305379  -0.522046672424 0.39937844  0.00066976  0.0349682 0.0000
  3  -2840.1699674050  -0.947536867053 1.14078288  0.00092394  0.0889540 0.0000
  4  -2840.3471334561  -0.177166051148 0.27636603  0.00023209  0.0171873 0.0000
  5  -2840.3531839350  -0.006050478842 0.07629017  0.00006591  0.0054405 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  -2840.35356699  -0.0003830521  0.000224  0.000224  0.003723  0.000012
               *** Restarting incremental Fock matrix formation ***
  7  -2840.35363516  -0.0000681689  0.000102  0.000244  0.017018  0.000046
  8  -2840.35363828  -0.0000031277  0.000128  0.000094  0.007818  0.000011
  9  -2840.35364380  -0.0000055199  0.000025  0.000054  0.006187  0.000013
 10  -2840.35364406  -0.0000002571  0.000012  0.000013  0.001961  0.000002
 11  -2840.35364421  -0.0000001477  0.000003  0.000011  0.001662  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.475159543 Eh
New exchange energy                            =    -63.475151814 Eh
Exchange energy change after final integration =      0.000007729 Eh
Total energy after final integration           =  -2840.353636452 Eh
Final COS-X integration done in                =   104.288 sec

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

Total Energy       :        -2840.35363645 Eh          -77289.95179 eV

Components:
Nuclear Repulsion  :         5751.82148378 Eh          156515.01964 eV
Electronic Energy  :        -8592.17512023 Eh         -233804.97144 eV
One Electron Energy:       -15489.68254194 Eh         -421495.69039 eV
Two Electron Energy:         6897.50742171 Eh          187690.71896 eV
Max COSX asymmetry :            0.00002177 Eh               0.00059 eV

Virial components:
Potential Energy   :        -5503.93410379 Eh         -149769.66111 eV
Kinetic Energy     :         2663.58046734 Eh           72479.70931 eV
Virial Ratio       :            2.06636675


DFT components:
N(Alpha)           :      180.000120442712 electrons
N(Beta)            :      180.000120442712 electrons
N(Total)           :      360.000240885423 electrons
E(X)               :     -252.825854235154 Eh       
E(C)               :      -14.585869428593 Eh       
E(XC)              :     -267.411723663747 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    2.7491e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.3931e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6374e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4079e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final057.orca.gbw) ****
             **** DENSITY final057.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final057.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final057.orca.gbw) ****
             **** DENSITY final057.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.178934      -521.8853 
   1   2.0000     -19.146168      -520.9937 
   2   2.0000     -19.144923      -520.9598 
   3   2.0000     -19.143033      -520.9084 
   4   2.0000     -19.137873      -520.7680 
   5   2.0000     -19.137026      -520.7449 
   6   2.0000     -19.136179      -520.7219 
   7   2.0000     -19.135800      -520.7116 
   8   2.0000     -19.134468      -520.6754 
   9   2.0000     -19.133952      -520.6613 
  10   2.0000     -19.133931      -520.6607 
  11   2.0000     -19.133901      -520.6599 
  12   2.0000     -19.132652      -520.6259 
  13   2.0000     -19.131969      -520.6073 
  14   2.0000     -19.131155      -520.5852 
  15   2.0000     -19.129918      -520.5515 
  16   2.0000     -19.127239      -520.4786 
  17   2.0000     -19.126644      -520.4624 
  18   2.0000     -19.126113      -520.4480 
  19   2.0000     -19.124920      -520.4155 
  20   2.0000     -19.124202      -520.3960 
  21   2.0000     -19.122386      -520.3466 
  22   2.0000     -19.120735      -520.3017 
  23   2.0000     -19.117792      -520.2216 
  24   2.0000     -19.116387      -520.1833 
  25   2.0000     -19.116293      -520.1808 
  26   2.0000     -19.115186      -520.1506 
  27   2.0000     -19.111747      -520.0571 
  28   2.0000     -19.110606      -520.0260 
  29   2.0000     -19.107192      -519.9331 
  30   2.0000     -19.095331      -519.6104 
  31   2.0000     -19.089102      -519.4409 
  32   2.0000     -19.076472      -519.0972 
  33   2.0000     -10.223585      -278.1979 
  34   2.0000     -10.219930      -278.0984 
  35   2.0000     -10.167843      -276.6811 
  36   2.0000     -10.167169      -276.6627 
  37   2.0000      -1.049190       -28.5499 
  38   2.0000      -1.039565       -28.2880 
  39   2.0000      -1.032680       -28.1006 
  40   2.0000      -1.028287       -27.9811 
  41   2.0000      -1.027865       -27.9696 
  42   2.0000      -1.022347       -27.8195 
  43   2.0000      -1.020978       -27.7822 
  44   2.0000      -1.020881       -27.7796 
  45   2.0000      -1.018379       -27.7115 
  46   2.0000      -1.017918       -27.6990 
  47   2.0000      -1.016567       -27.6622 
  48   2.0000      -1.015689       -27.6383 
  49   2.0000      -1.015219       -27.6255 
  50   2.0000      -1.013653       -27.5829 
  51   2.0000      -1.011992       -27.5377 
  52   2.0000      -1.011421       -27.5222 
  53   2.0000      -1.010399       -27.4943 
  54   2.0000      -1.009716       -27.4758 
  55   2.0000      -1.009148       -27.4603 
  56   2.0000      -1.005993       -27.3745 
  57   2.0000      -1.005848       -27.3705 
  58   2.0000      -1.002782       -27.2871 
  59   2.0000      -1.001485       -27.2518 
  60   2.0000      -1.000996       -27.2385 
  61   2.0000      -0.999385       -27.1946 
  62   2.0000      -0.998611       -27.1736 
  63   2.0000      -0.993689       -27.0396 
  64   2.0000      -0.992969       -27.0201 
  65   2.0000      -0.990888       -26.9634 
  66   2.0000      -0.984711       -26.7954 
  67   2.0000      -0.980769       -26.6881 
  68   2.0000      -0.967525       -26.3277 
  69   2.0000      -0.944717       -25.7071 
  70   2.0000      -0.796210       -21.6660 
  71   2.0000      -0.715555       -19.4712 
  72   2.0000      -0.642068       -17.4716 
  73   2.0000      -0.571284       -15.5454 
  74   2.0000      -0.562857       -15.3161 
  75   2.0000      -0.557254       -15.1637 
  76   2.0000      -0.553722       -15.0675 
  77   2.0000      -0.553491       -15.0612 
  78   2.0000      -0.543838       -14.7986 
  79   2.0000      -0.543623       -14.7927 
  80   2.0000      -0.541155       -14.7256 
  81   2.0000      -0.541034       -14.7223 
  82   2.0000      -0.540356       -14.7038 
  83   2.0000      -0.537243       -14.6191 
  84   2.0000      -0.536758       -14.6059 
  85   2.0000      -0.535147       -14.5621 
  86   2.0000      -0.533341       -14.5130 
  87   2.0000      -0.532249       -14.4832 
  88   2.0000      -0.530686       -14.4407 
  89   2.0000      -0.528427       -14.3792 
  90   2.0000      -0.528368       -14.3776 
  91   2.0000      -0.526264       -14.3204 
  92   2.0000      -0.523840       -14.2544 
  93   2.0000      -0.523431       -14.2433 
  94   2.0000      -0.521227       -14.1833 
  95   2.0000      -0.518631       -14.1127 
  96   2.0000      -0.518292       -14.1034 
  97   2.0000      -0.517558       -14.0835 
  98   2.0000      -0.512879       -13.9561 
  99   2.0000      -0.510685       -13.8964 
 100   2.0000      -0.510051       -13.8792 
 101   2.0000      -0.509124       -13.8540 
 102   2.0000      -0.505859       -13.7651 
 103   2.0000      -0.503068       -13.6892 
 104   2.0000      -0.500827       -13.6282 
 105   2.0000      -0.493097       -13.4179 
 106   2.0000      -0.488627       -13.2962 
 107   2.0000      -0.472761       -12.8645 
 108   2.0000      -0.450311       -12.2536 
 109   2.0000      -0.441873       -12.0240 
 110   2.0000      -0.437469       -11.9041 
 111   2.0000      -0.429337       -11.6829 
 112   2.0000      -0.426329       -11.6010 
 113   2.0000      -0.421150       -11.4601 
 114   2.0000      -0.419293       -11.4095 
 115   2.0000      -0.419188       -11.4067 
 116   2.0000      -0.418007       -11.3745 
 117   2.0000      -0.415030       -11.2936 
 118   2.0000      -0.413283       -11.2460 
 119   2.0000      -0.411559       -11.1991 
 120   2.0000      -0.411018       -11.1844 
 121   2.0000      -0.406799       -11.0696 
 122   2.0000      -0.405006       -11.0208 
 123   2.0000      -0.404467       -11.0061 
 124   2.0000      -0.403183       -10.9712 
 125   2.0000      -0.402510       -10.9528 
 126   2.0000      -0.400688       -10.9033 
 127   2.0000      -0.396367       -10.7857 
 128   2.0000      -0.392346       -10.6763 
 129   2.0000      -0.390784       -10.6338 
 130   2.0000      -0.388503       -10.5717 
 131   2.0000      -0.388168       -10.5626 
 132   2.0000      -0.383801       -10.4438 
 133   2.0000      -0.383640       -10.4394 
 134   2.0000      -0.383232       -10.4283 
 135   2.0000      -0.380564       -10.3557 
 136   2.0000      -0.379077       -10.3152 
 137   2.0000      -0.376681       -10.2500 
 138   2.0000      -0.373958       -10.1759 
 139   2.0000      -0.372248       -10.1294 
 140   2.0000      -0.366053        -9.9608 
 141   2.0000      -0.364860        -9.9283 
 142   2.0000      -0.356886        -9.7113 
 143   2.0000      -0.352696        -9.5974 
 144   2.0000      -0.346522        -9.4294 
 145   2.0000      -0.342843        -9.3292 
 146   2.0000      -0.339752        -9.2451 
 147   2.0000      -0.338084        -9.1997 
 148   2.0000      -0.336069        -9.1449 
 149   2.0000      -0.335569        -9.1313 
 150   2.0000      -0.333266        -9.0686 
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 1487   0.0000       3.235793        88.0504 
 1488   0.0000       3.238475        88.1234 
 1489   0.0000       3.250719        88.4566 
 1490   0.0000       3.255565        88.5884 
 1491   0.0000       3.260559        88.7243 
 1492   0.0000       3.266870        88.8961 
 1493   0.0000       3.273075        89.0649 
 1494   0.0000       3.277945        89.1974 
 1495   0.0000       3.282332        89.3168 
 1496   0.0000       3.286960        89.4427 
 1497   0.0000       3.292658        89.5978 
 1498   0.0000       3.296875        89.7125 
 1499   0.0000       3.300718        89.8171 
 1500   0.0000       3.302472        89.8648 
 1501   0.0000       3.306103        89.9636 
 1502   0.0000       3.309763        90.0632 
 1503   0.0000       3.317492        90.2736 
 1504   0.0000       3.318352        90.2970 
 1505   0.0000       3.320235        90.3482 
 1506   0.0000       3.328994        90.5865 
 1507   0.0000       3.331072        90.6431 
 1508   0.0000       3.337878        90.8283 
 1509   0.0000       3.342797        90.9621 
 1510   0.0000       3.348989        91.1306 
 1511   0.0000       3.350721        91.1778 
 1512   0.0000       3.356490        91.3347 
 1513   0.0000       3.359751        91.4235 
 1514   0.0000       3.361918        91.4825 
 1515   0.0000       3.364647        91.5567 
 1516   0.0000       3.370445        91.7145 
 1517   0.0000       3.371417        91.7409 
 1518   0.0000       3.375190        91.8436 
 1519   0.0000       3.380169        91.9791 
 1520   0.0000       3.381790        92.0232 
 1521   0.0000       3.383168        92.0607 
 1522   0.0000       3.392117        92.3042 
 1523   0.0000       3.394193        92.3607 
 1524   0.0000       3.398141        92.4681 
 1525   0.0000       3.400805        92.5406 
 1526   0.0000       3.402962        92.5993 
 1527   0.0000       3.411984        92.8448 
 1528   0.0000       3.412573        92.8608 
 1529   0.0000       3.413820        92.8948 
 1530   0.0000       3.415550        92.9418 
 1531   0.0000       3.421173        93.0948 
 1532   0.0000       3.422420        93.1288 
 1533   0.0000       3.427056        93.2549 
 1534   0.0000       3.432379        93.3998 
 1535   0.0000       3.432967        93.4158 
 1536   0.0000       3.438920        93.5778 
 1537   0.0000       3.441266        93.6416 
 1538   0.0000       3.445205        93.7488 
 1539   0.0000       3.446125        93.7738 
 1540   0.0000       3.448515        93.8389 
 1541   0.0000       3.452354        93.9433 
 1542   0.0000       3.456692        94.0614 
 1543   0.0000       3.460174        94.1561 
 1544   0.0000       3.461618        94.1954 
 1545   0.0000       3.464420        94.2717 
 1546   0.0000       3.466742        94.3349 
 1547   0.0000       3.468151        94.3732 
 1548   0.0000       3.468622        94.3860 
 1549   0.0000       3.471683        94.4693 
 1550   0.0000       3.473908        94.5298 
 1551   0.0000       3.477572        94.6295 
 1552   0.0000       3.480521        94.7098 
 1553   0.0000       3.483328        94.7862 
 1554   0.0000       3.485242        94.8383 
 1555   0.0000       3.487186        94.8912 
 1556   0.0000       3.489041        94.9416 
 1557   0.0000       3.492021        95.0227 
 1558   0.0000       3.494575        95.0922 
 1559   0.0000       3.495369        95.1138 
 1560   0.0000       3.497376        95.1684 
 1561   0.0000       3.499978        95.2392 
 1562   0.0000       3.502785        95.3156 
 1563   0.0000       3.504890        95.3729 
 1564   0.0000       3.506671        95.4214 
 1565   0.0000       3.511028        95.5399 
 1566   0.0000       3.513501        95.6072 
 1567   0.0000       3.516213        95.6810 
 1568   0.0000       3.517073        95.7044 
 1569   0.0000       3.524458        95.9054 
 1570   0.0000       3.527527        95.9889 
 1571   0.0000       3.528248        96.0085 
 1572   0.0000       3.530314        96.0647 
 1573   0.0000       3.538631        96.2911 
 1574   0.0000       3.541512        96.3694 
 1575   0.0000       3.546656        96.5094 
 1576   0.0000       3.548130        96.5495 
 1577   0.0000       3.553354        96.6917 
 1578   0.0000       3.555293        96.7444 
 1579   0.0000       3.559831        96.8679 
 1580   0.0000       3.564095        96.9839 
 1581   0.0000       3.567909        97.0877 
 1582   0.0000       3.568973        97.1167 
 1583   0.0000       3.572591        97.2151 
 1584   0.0000       3.576237        97.3144 
 1585   0.0000       3.577810        97.3572 
 1586   0.0000       3.583190        97.5036 
 1587   0.0000       3.585585        97.5687 
 1588   0.0000       3.586749        97.6004 
 1589   0.0000       3.590054        97.6903 
 1590   0.0000       3.592455        97.7557 
 1591   0.0000       3.593299        97.7786 
 1592   0.0000       3.595884        97.8490 
 1593   0.0000       3.596998        97.8793 
 1594   0.0000       3.599561        97.9490 
 1595   0.0000       3.605061        98.0987 
 1596   0.0000       3.608939        98.2042 
 1597   0.0000       3.609829        98.2284 
 1598   0.0000       3.615933        98.3945 
 1599   0.0000       3.618195        98.4561 
 1600   0.0000       3.624159        98.6184 
 1601   0.0000       3.624954        98.6400 
 1602   0.0000       3.625631        98.6584 
 1603   0.0000       3.629446        98.7622 
 1604   0.0000       3.630855        98.8006 
 1605   0.0000       3.634545        98.9010 
 1606   0.0000       3.635938        98.9389 
 1607   0.0000       3.642076        99.1059 
 1608   0.0000       3.645533        99.2000 
 1609   0.0000       3.648998        99.2943 
 1610   0.0000       3.650671        99.3398 
 1611   0.0000       3.651399        99.3596 
 1612   0.0000       3.658659        99.5572 
 1613   0.0000       3.660430        99.6054 
 1614   0.0000       3.662141        99.6519 
 1615   0.0000       3.662917        99.6730 
 1616   0.0000       3.666082        99.7592 
 1617   0.0000       3.666808        99.7789 
 1618   0.0000       3.671864        99.9165 
 1619   0.0000       3.672564        99.9356 
 1620   0.0000       3.676691       100.0479 
 1621   0.0000       3.678231       100.0898 
 1622   0.0000       3.682204       100.1979 
 1623   0.0000       3.684984       100.2735 
 1624   0.0000       3.688653       100.3733 
 1625   0.0000       3.691624       100.4542 
 1626   0.0000       3.692148       100.4684 
 1627   0.0000       3.695009       100.5463 
 1628   0.0000       3.696569       100.5888 
 1629   0.0000       3.698996       100.6548 
 1630   0.0000       3.702681       100.7551 
 1631   0.0000       3.703538       100.7784 
 1632   0.0000       3.704809       100.8130 
 1633   0.0000       3.710111       100.9573 
 1634   0.0000       3.711767       101.0023 
 1635   0.0000       3.713569       101.0514 
 1636   0.0000       3.718422       101.1834 
 1637   0.0000       3.719488       101.2124 
 1638   0.0000       3.721078       101.2557 
 1639   0.0000       3.723459       101.3205 
 1640   0.0000       3.725116       101.3656 
 1641   0.0000       3.727734       101.4368 
 1642   0.0000       3.733324       101.5889 
 1643   0.0000       3.734788       101.6288 
 1644   0.0000       3.735452       101.6468 
 1645   0.0000       3.738294       101.7242 
 1646   0.0000       3.741235       101.8042 
 1647   0.0000       3.746286       101.9416 
 1648   0.0000       3.748055       101.9898 
 1649   0.0000       3.751615       102.0866 
 1650   0.0000       3.755044       102.1799 
 1651   0.0000       3.755723       102.1984 
 1652   0.0000       3.758785       102.2817 
 1653   0.0000       3.764495       102.4371 
 1654   0.0000       3.766325       102.4869 
 1655   0.0000       3.768812       102.5546 
 1656   0.0000       3.775096       102.7256 
 1657   0.0000       3.778108       102.8075 
 1658   0.0000       3.778687       102.8233 
 1659   0.0000       3.783475       102.9536 
 1660   0.0000       3.784395       102.9786 
 1661   0.0000       3.786007       103.0225 
 1662   0.0000       3.790194       103.1364 
 1663   0.0000       3.793131       103.2163 
 1664   0.0000       3.795031       103.2680 
 1665   0.0000       3.797694       103.3405 
 1666   0.0000       3.801171       103.4351 
 1667   0.0000       3.803445       103.4970 
 1668   0.0000       3.805117       103.5425 
 1669   0.0000       3.806133       103.5701 
 1670   0.0000       3.807912       103.6186 
 1671   0.0000       3.811591       103.7187 
 1672   0.0000       3.816986       103.8655 
 1673   0.0000       3.818165       103.8976 
 1674   0.0000       3.819943       103.9459 
 1675   0.0000       3.823086       104.0314 
 1676   0.0000       3.825775       104.1046 
 1677   0.0000       3.830347       104.2290 
 1678   0.0000       3.832648       104.2917 
 1679   0.0000       3.833183       104.3062 
 1680   0.0000       3.834972       104.3549 
 1681   0.0000       3.839243       104.4711 
 1682   0.0000       3.842413       104.5574 
 1683   0.0000       3.845964       104.6540 
 1684   0.0000       3.848657       104.7273 
 1685   0.0000       3.854906       104.8973 
 1686   0.0000       3.855760       104.9206 
 1687   0.0000       3.857757       104.9749 
 1688   0.0000       3.859543       105.0235 
 1689   0.0000       3.861768       105.0840 
 1690   0.0000       3.866040       105.2003 
 1691   0.0000       3.869466       105.2935 
 1692   0.0000       3.870271       105.3154 
 1693   0.0000       3.874964       105.4431 
 1694   0.0000       3.876149       105.4754 
 1695   0.0000       3.880273       105.5876 
 1696   0.0000       3.881553       105.6224 
 1697   0.0000       3.883340       105.6710 
 1698   0.0000       3.886919       105.7685 
 1699   0.0000       3.888548       105.8128 
 1700   0.0000       3.894103       105.9639 
 1701   0.0000       3.895558       106.0035 
 1702   0.0000       3.896957       106.0416 
 1703   0.0000       3.898963       106.0962 
 1704   0.0000       3.903599       106.2223 
 1705   0.0000       3.905427       106.2721 
 1706   0.0000       3.908168       106.3467 
 1707   0.0000       3.909098       106.3720 
 1708   0.0000       3.910337       106.4057 
 1709   0.0000       3.913172       106.4828 
 1710   0.0000       3.916475       106.5727 
 1711   0.0000       3.918147       106.6182 
 1712   0.0000       3.918591       106.6303 
 1713   0.0000       3.919810       106.6634 
 1714   0.0000       3.923135       106.7539 
 1715   0.0000       3.925958       106.8307 
 1716   0.0000       3.926610       106.8485 
 1717   0.0000       3.929077       106.9156 
 1718   0.0000       3.932814       107.0173 
 1719   0.0000       3.933985       107.0492 
 1720   0.0000       3.934989       107.0765 
 1721   0.0000       3.938215       107.1643 
 1722   0.0000       3.944188       107.3268 
 1723   0.0000       3.947027       107.4041 
 1724   0.0000       3.947817       107.4256 
 1725   0.0000       3.949517       107.4718 
 1726   0.0000       3.953630       107.5837 
 1727   0.0000       3.955672       107.6393 
 1728   0.0000       3.957923       107.7006 
 1729   0.0000       3.958128       107.7061 
 1730   0.0000       3.959279       107.7374 
 1731   0.0000       3.962870       107.8352 
 1732   0.0000       3.963302       107.8469 
 1733   0.0000       3.963823       107.8611 
 1734   0.0000       3.966711       107.9397 
 1735   0.0000       3.969528       108.0163 
 1736   0.0000       3.971806       108.0783 
 1737   0.0000       3.972209       108.0893 
 1738   0.0000       3.973418       108.1222 
 1739   0.0000       3.977799       108.2414 
 1740   0.0000       3.980584       108.3172 
 1741   0.0000       3.981827       108.3510 
 1742   0.0000       3.982952       108.3816 
 1743   0.0000       3.985044       108.4386 
 1744   0.0000       3.985839       108.4602 
 1745   0.0000       3.988428       108.5306 
 1746   0.0000       3.989047       108.5475 
 1747   0.0000       3.993072       108.6570 
 1748   0.0000       3.995211       108.7152 
 1749   0.0000       3.997074       108.7659 
 1750   0.0000       4.000045       108.8467 
 1751   0.0000       4.000990       108.8725 
 1752   0.0000       4.001923       108.8979 
 1753   0.0000       4.005063       108.9833 
 1754   0.0000       4.005480       108.9946 
 1755   0.0000       4.007786       109.0574 
 1756   0.0000       4.009485       109.1036 
 1757   0.0000       4.010521       109.1318 
 1758   0.0000       4.016781       109.3022 
 1759   0.0000       4.018369       109.3454 
 1760   0.0000       4.018793       109.3569 
 1761   0.0000       4.020520       109.4039 
 1762   0.0000       4.022718       109.4637 
 1763   0.0000       4.025397       109.5366 
 1764   0.0000       4.026695       109.5719 
 1765   0.0000       4.028139       109.6112 
 1766   0.0000       4.030758       109.6825 
 1767   0.0000       4.033365       109.7535 
 1768   0.0000       4.034892       109.7950 
 1769   0.0000       4.035975       109.8245 
 1770   0.0000       4.038162       109.8840 
 1771   0.0000       4.039025       109.9074 
 1772   0.0000       4.040957       109.9600 
 1773   0.0000       4.041934       109.9866 
 1774   0.0000       4.044010       110.0431 
 1775   0.0000       4.044450       110.0551 
 1776   0.0000       4.047522       110.1387 
 1777   0.0000       4.049086       110.1812 
 1778   0.0000       4.049683       110.1975 
 1779   0.0000       4.052092       110.2630 
 1780   0.0000       4.052930       110.2858 
 1781   0.0000       4.054111       110.3180 
 1782   0.0000       4.058624       110.4408 
 1783   0.0000       4.060035       110.4792 
 1784   0.0000       4.060710       110.4975 
 1785   0.0000       4.060873       110.5020 
 1786   0.0000       4.064658       110.6050 
 1787   0.0000       4.066674       110.6598 
 1788   0.0000       4.068420       110.7073 
 1789   0.0000       4.071507       110.7913 
 1790   0.0000       4.072592       110.8209 
 1791   0.0000       4.073365       110.8419 
 1792   0.0000       4.075234       110.8928 
 1793   0.0000       4.078501       110.9816 
 1794   0.0000       4.081187       111.0547 
 1795   0.0000       4.082033       111.0778 
 1796   0.0000       4.084499       111.1449 
 1797   0.0000       4.087440       111.2249 
 1798   0.0000       4.089541       111.2821 
 1799   0.0000       4.092286       111.3568 
 1800   0.0000       4.093654       111.3940 
 1801   0.0000       4.095997       111.4577 
 1802   0.0000       4.099619       111.5563 
 1803   0.0000       4.099859       111.5628 
 1804   0.0000       4.102364       111.6310 
 1805   0.0000       4.102899       111.6456 
 1806   0.0000       4.106266       111.7372 
 1807   0.0000       4.107991       111.7841 
 1808   0.0000       4.109189       111.8167 
 1809   0.0000       4.110459       111.8513 
 1810   0.0000       4.112177       111.8980 
 1811   0.0000       4.112668       111.9114 
 1812   0.0000       4.114642       111.9651 
 1813   0.0000       4.117762       112.0500 
 1814   0.0000       4.119273       112.0911 
 1815   0.0000       4.123078       112.1947 
 1816   0.0000       4.124804       112.2416 
 1817   0.0000       4.128851       112.3518 
 1818   0.0000       4.129722       112.3755 
 1819   0.0000       4.130370       112.3931 
 1820   0.0000       4.132984       112.4642 
 1821   0.0000       4.134536       112.5064 
 1822   0.0000       4.137730       112.5934 
 1823   0.0000       4.138166       112.6052 
 1824   0.0000       4.143513       112.7507 
 1825   0.0000       4.144679       112.7824 
 1826   0.0000       4.145624       112.8082 
 1827   0.0000       4.147064       112.8474 
 1828   0.0000       4.150091       112.9297 
 1829   0.0000       4.151972       112.9809 
 1830   0.0000       4.156207       113.0961 
 1831   0.0000       4.156828       113.1130 
 1832   0.0000       4.159669       113.1903 
 1833   0.0000       4.161653       113.2443 
 1834   0.0000       4.164648       113.3258 
 1835   0.0000       4.166160       113.3670 
 1836   0.0000       4.167535       113.4044 
 1837   0.0000       4.170883       113.4955 
 1838   0.0000       4.174412       113.5915 
 1839   0.0000       4.175234       113.6139 
 1840   0.0000       4.178850       113.7123 
 1841   0.0000       4.182028       113.7988 
 1842   0.0000       4.184016       113.8529 
 1843   0.0000       4.186318       113.9155 
 1844   0.0000       4.187748       113.9544 
 1845   0.0000       4.193703       114.1165 
 1846   0.0000       4.195778       114.1729 
 1847   0.0000       4.199343       114.2699 
 1848   0.0000       4.201925       114.3402 
 1849   0.0000       4.203206       114.3750 
 1850   0.0000       4.205085       114.4262 
 1851   0.0000       4.207731       114.4982 
 1852   0.0000       4.207920       114.5033 
 1853   0.0000       4.213080       114.6437 
 1854   0.0000       4.213998       114.6687 
 1855   0.0000       4.217157       114.7547 
 1856   0.0000       4.218774       114.7987 
 1857   0.0000       4.220070       114.8339 
 1858   0.0000       4.223439       114.9256 
 1859   0.0000       4.226355       115.0050 
 1860   0.0000       4.228838       115.0725 
 1861   0.0000       4.231531       115.1458 
 1862   0.0000       4.235147       115.2442 
 1863   0.0000       4.238041       115.3230 
 1864   0.0000       4.241538       115.4181 
 1865   0.0000       4.242177       115.4355 
 1866   0.0000       4.245357       115.5220 
 1867   0.0000       4.249075       115.6232 
 1868   0.0000       4.249679       115.6397 
 1869   0.0000       4.253056       115.7315 
 1870   0.0000       4.256650       115.8293 
 1871   0.0000       4.258025       115.8668 
 1872   0.0000       4.261002       115.9478 
 1873   0.0000       4.262528       115.9893 
 1874   0.0000       4.268655       116.1560 
 1875   0.0000       4.270196       116.1979 
 1876   0.0000       4.272377       116.2573 
 1877   0.0000       4.277949       116.4089 
 1878   0.0000       4.279446       116.4496 
 1879   0.0000       4.282471       116.5320 
 1880   0.0000       4.284629       116.5907 
 1881   0.0000       4.287152       116.6593 
 1882   0.0000       4.291507       116.7778 
 1883   0.0000       4.294126       116.8491 
 1884   0.0000       4.295616       116.8897 
 1885   0.0000       4.297086       116.9297 
 1886   0.0000       4.301700       117.0552 
 1887   0.0000       4.303450       117.1028 
 1888   0.0000       4.304757       117.1384 
 1889   0.0000       4.308221       117.2327 
 1890   0.0000       4.311452       117.3206 
 1891   0.0000       4.314736       117.4099 
 1892   0.0000       4.318828       117.5213 
 1893   0.0000       4.321071       117.5823 
 1894   0.0000       4.323261       117.6419 
 1895   0.0000       4.324934       117.6874 
 1896   0.0000       4.326622       117.7334 
 1897   0.0000       4.332014       117.8801 
 1898   0.0000       4.333206       117.9125 
 1899   0.0000       4.340179       118.1023 
 1900   0.0000       4.344130       118.2098 
 1901   0.0000       4.344700       118.2253 
 1902   0.0000       4.349045       118.3435 
 1903   0.0000       4.353030       118.4520 
 1904   0.0000       4.356425       118.5443 
 1905   0.0000       4.360846       118.6647 
 1906   0.0000       4.362782       118.7173 
 1907   0.0000       4.369026       118.8873 
 1908   0.0000       4.371242       118.9475 
 1909   0.0000       4.375887       119.0739 
 1910   0.0000       4.376464       119.0896 
 1911   0.0000       4.378321       119.1402 
 1912   0.0000       4.380958       119.2119 
 1913   0.0000       4.388647       119.4211 
 1914   0.0000       4.394161       119.5712 
 1915   0.0000       4.400911       119.7549 
 1916   0.0000       4.403868       119.8353 
 1917   0.0000       4.410128       120.0057 
 1918   0.0000       4.415341       120.1475 
 1919   0.0000       4.417653       120.2105 
 1920   0.0000       4.419639       120.2645 
 1921   0.0000       4.425560       120.4256 
 1922   0.0000       4.431034       120.5746 
 1923   0.0000       4.432795       120.6225 
 1924   0.0000       4.439751       120.8118 
 1925   0.0000       4.443916       120.9251 
 1926   0.0000       4.449475       121.0764 
 1927   0.0000       4.452187       121.1502 
 1928   0.0000       4.458657       121.3262 
 1929   0.0000       4.464324       121.4804 
 1930   0.0000       4.469885       121.6318 
 1931   0.0000       4.472054       121.6908 
 1932   0.0000       4.479002       121.8799 
 1933   0.0000       4.480792       121.9286 
 1934   0.0000       4.485048       122.0444 
 1935   0.0000       4.492070       122.2354 
 1936   0.0000       4.495932       122.3405 
 1937   0.0000       4.498126       122.4002 
 1938   0.0000       4.505631       122.6045 
 1939   0.0000       4.512857       122.8011 
 1940   0.0000       4.521155       123.0269 
 1941   0.0000       4.528356       123.2228 
 1942   0.0000       4.530940       123.2931 
 1943   0.0000       4.537666       123.4762 
 1944   0.0000       4.542394       123.6048 
 1945   0.0000       4.551211       123.8448 
 1946   0.0000       4.554172       123.9253 
 1947   0.0000       4.558141       124.0333 
 1948   0.0000       4.560164       124.0884 
 1949   0.0000       4.563984       124.1923 
 1950   0.0000       4.570669       124.3742 
 1951   0.0000       4.574793       124.4864 
 1952   0.0000       4.580990       124.6551 
 1953   0.0000       4.584665       124.7551 
 1954   0.0000       4.588492       124.8592 
 1955   0.0000       4.592911       124.9795 
 1956   0.0000       4.598551       125.1329 
 1957   0.0000       4.603130       125.2575 
 1958   0.0000       4.608997       125.4172 
 1959   0.0000       4.616336       125.6169 
 1960   0.0000       4.624979       125.8521 
 1961   0.0000       4.629716       125.9810 
 1962   0.0000       4.638389       126.2170 
 1963   0.0000       4.642655       126.3331 
 1964   0.0000       4.643658       126.3603 
 1965   0.0000       4.647104       126.4541 
 1966   0.0000       4.655387       126.6795 
 1967   0.0000       4.659117       126.7810 
 1968   0.0000       4.660579       126.8208 
 1969   0.0000       4.664906       126.9385 
 1970   0.0000       4.667185       127.0006 
 1971   0.0000       4.684069       127.4600 
 1972   0.0000       4.687788       127.5612 
 1973   0.0000       4.689776       127.6153 
 1974   0.0000       4.692836       127.6986 
 1975   0.0000       4.694583       127.7461 
 1976   0.0000       4.697965       127.8381 
 1977   0.0000       4.703733       127.9951 
 1978   0.0000       4.704881       128.0263 
 1979   0.0000       4.709257       128.1454 
 1980   0.0000       4.711503       128.2065 
 1981   0.0000       4.713534       128.2618 
 1982   0.0000       4.716281       128.3365 
 1983   0.0000       4.721639       128.4823 
 1984   0.0000       4.725384       128.5842 
 1985   0.0000       4.726870       128.6247 
 1986   0.0000       4.731660       128.7550 
 1987   0.0000       4.735249       128.8527 
 1988   0.0000       4.736462       128.8857 
 1989   0.0000       4.738361       128.9374 
 1990   0.0000       4.741361       129.0190 
 1991   0.0000       4.746277       129.1528 
 1992   0.0000       4.746960       129.1713 
 1993   0.0000       4.749789       129.2483 
 1994   0.0000       4.755076       129.3922 
 1995   0.0000       4.756720       129.4369 
 1996   0.0000       4.759092       129.5015 
 1997   0.0000       4.761607       129.5699 
 1998   0.0000       4.763663       129.6259 
 1999   0.0000       4.767296       129.7247 
 2000   0.0000       4.767935       129.7421 
 2001   0.0000       4.773673       129.8982 
 2002   0.0000       4.777143       129.9927 
 2003   0.0000       4.779012       130.0435 
 2004   0.0000       4.781158       130.1019 
 2005   0.0000       4.783521       130.1662 
 2006   0.0000       4.785420       130.2179 
 2007   0.0000       4.788091       130.2906 
 2008   0.0000       4.793063       130.4259 
 2009   0.0000       4.795192       130.4838 
 2010   0.0000       4.797286       130.5408 
 2011   0.0000       4.799018       130.5879 
 2012   0.0000       4.802067       130.6709 
 2013   0.0000       4.805332       130.7597 
 2014   0.0000       4.809588       130.8755 
 2015   0.0000       4.814033       130.9965 
 2016   0.0000       4.818388       131.1150 
 2017   0.0000       4.821759       131.2067 
 2018   0.0000       4.823171       131.2452 
 2019   0.0000       4.824918       131.2927 
 2020   0.0000       4.827515       131.3634 
 2021   0.0000       4.829512       131.4177 
 2022   0.0000       4.832324       131.4942 
 2023   0.0000       4.834769       131.5607 
 2024   0.0000       4.836794       131.6159 
 2025   0.0000       4.838532       131.6631 
 2026   0.0000       4.841060       131.7320 
 2027   0.0000       4.845975       131.8657 
 2028   0.0000       4.847765       131.9144 
 2029   0.0000       4.849266       131.9552 
 2030   0.0000       4.849857       131.9713 
 2031   0.0000       4.851689       132.0212 
 2032   0.0000       4.853326       132.0657 
 2033   0.0000       4.857617       132.1825 
 2034   0.0000       4.860596       132.2635 
 2035   0.0000       4.864753       132.3767 
 2036   0.0000       4.867699       132.4568 
 2037   0.0000       4.869663       132.5103 
 2038   0.0000       4.872442       132.5859 
 2039   0.0000       4.874748       132.6486 
 2040   0.0000       4.880082       132.7938 
 2041   0.0000       4.881276       132.8263 
 2042   0.0000       4.884316       132.9090 
 2043   0.0000       4.884745       132.9207 
 2044   0.0000       4.886344       132.9642 
 2045   0.0000       4.889838       133.0593 
 2046   0.0000       4.893361       133.1551 
 2047   0.0000       4.895485       133.2129 
 2048   0.0000       4.897644       133.2717 
 2049   0.0000       4.898992       133.3084 
 2050   0.0000       4.904228       133.4508 
 2051   0.0000       4.907990       133.5532 
 2052   0.0000       4.909785       133.6020 
 2053   0.0000       4.912577       133.6780 
 2054   0.0000       4.915320       133.7527 
 2055   0.0000       4.917942       133.8240 
 2056   0.0000       4.918305       133.8339 
 2057   0.0000       4.923356       133.9713 
 2058   0.0000       4.924227       133.9950 
 2059   0.0000       4.925646       134.0336 
 2060   0.0000       4.928025       134.0984 
 2061   0.0000       4.931361       134.1892 
 2062   0.0000       4.936009       134.3156 
 2063   0.0000       4.937753       134.3631 
 2064   0.0000       4.940601       134.4406 
 2065   0.0000       4.944855       134.5563 
 2066   0.0000       4.948043       134.6431 
 2067   0.0000       4.949396       134.6799 
 2068   0.0000       4.954585       134.8211 
 2069   0.0000       4.960962       134.9946 
 2070   0.0000       4.961614       135.0124 
 2071   0.0000       4.964951       135.1032 
 2072   0.0000       4.965849       135.1276 
 2073   0.0000       4.967771       135.1799 
 2074   0.0000       4.971897       135.2922 
 2075   0.0000       4.975692       135.3955 
 2076   0.0000       4.980316       135.5213 
 2077   0.0000       4.982867       135.5907 
 2078   0.0000       4.986555       135.6911 
 2079   0.0000       4.989282       135.7653 
 2080   0.0000       4.991948       135.8378 
 2081   0.0000       4.996643       135.9656 
 2082   0.0000       5.007586       136.2634 
 2083   0.0000       5.011023       136.3569 
 2084   0.0000       5.012671       136.4017 
 2085   0.0000       5.014324       136.4467 
 2086   0.0000       5.018112       136.5498 
 2087   0.0000       5.022963       136.6818 
 2088   0.0000       5.025629       136.7543 
 2089   0.0000       5.026122       136.7677 
 2090   0.0000       5.031117       136.9036 
 2091   0.0000       5.042503       137.2135 
 2092   0.0000       5.043726       137.2468 
 2093   0.0000       5.049886       137.4144 
 2094   0.0000       5.053782       137.5204 
 2095   0.0000       5.056298       137.5889 
 2096   0.0000       5.057454       137.6203 
 2097   0.0000       5.061642       137.7343 
 2098   0.0000       5.064396       137.8092 
 2099   0.0000       5.069230       137.9408 
 2100   0.0000       5.075319       138.1065 
 2101   0.0000       5.076705       138.1442 
 2102   0.0000       5.078373       138.1896 
 2103   0.0000       5.084438       138.3546 
 2104   0.0000       5.089575       138.4944 
 2105   0.0000       5.091316       138.5418 
 2106   0.0000       5.093988       138.6145 
 2107   0.0000       5.094528       138.6292 
 2108   0.0000       5.097696       138.7154 
 2109   0.0000       5.102435       138.8443 
 2110   0.0000       5.104988       138.9138 
 2111   0.0000       5.106673       138.9596 
 2112   0.0000       5.107253       138.9754 
 2113   0.0000       5.114662       139.1770 
 2114   0.0000       5.118421       139.2793 
 2115   0.0000       5.124678       139.4496 
 2116   0.0000       5.126806       139.5075 
 2117   0.0000       5.130689       139.6131 
 2118   0.0000       5.133235       139.6824 
 2119   0.0000       5.135149       139.7345 
 2120   0.0000       5.141797       139.9154 
 2121   0.0000       5.147762       140.0777 
 2122   0.0000       5.153060       140.2219 
 2123   0.0000       5.157890       140.3533 
 2124   0.0000       5.159323       140.3923 
 2125   0.0000       5.164607       140.5361 
 2126   0.0000       5.169594       140.6718 
 2127   0.0000       5.170456       140.6953 
 2128   0.0000       5.176360       140.8559 
 2129   0.0000       5.178304       140.9088 
 2130   0.0000       5.183801       141.0584 
 2131   0.0000       5.184654       141.0816 
 2132   0.0000       5.187233       141.1518 
 2133   0.0000       5.190523       141.2413 
 2134   0.0000       5.193436       141.3206 
 2135   0.0000       5.204839       141.6309 
 2136   0.0000       5.206850       141.6856 
 2137   0.0000       5.212438       141.8376 
 2138   0.0000       5.217757       141.9824 
 2139   0.0000       5.233754       142.4177 
 2140   0.0000       5.238421       142.5447 
 2141   0.0000       5.241595       142.6310 
 2142   0.0000       5.246665       142.7690 
 2143   0.0000       5.259351       143.1142 
 2144   0.0000       5.260457       143.1443 
 2145   0.0000       5.267036       143.3233 
 2146   0.0000       5.268071       143.3515 
 2147   0.0000       5.271625       143.4482 
 2148   0.0000       5.274083       143.5151 
 2149   0.0000       5.276881       143.5912 
 2150   0.0000       5.281234       143.7097 
 2151   0.0000       5.283577       143.7734 
 2152   0.0000       5.284532       143.7994 
 2153   0.0000       5.285941       143.8378 
 2154   0.0000       5.291845       143.9984 
 2155   0.0000       5.297169       144.1433 
 2156   0.0000       5.302238       144.2812 
 2157   0.0000       5.308760       144.4587 
 2158   0.0000       5.317990       144.7099 
 2159   0.0000       5.320351       144.7741 
 2160   0.0000       5.325100       144.9033 
 2161   0.0000       5.337936       145.2526 
 2162   0.0000       5.347539       145.5139 
 2163   0.0000       5.351911       145.6329 
 2164   0.0000       5.358042       145.7997 
 2165   0.0000       5.365567       146.0045 
 2166   0.0000       5.373073       146.2087 
 2167   0.0000       5.381895       146.4488 
 2168   0.0000       5.386711       146.5798 
 2169   0.0000       5.391170       146.7012 
 2170   0.0000       5.398540       146.9018 
 2171   0.0000       5.411309       147.2492 
 2172   0.0000       5.421855       147.5362 
 2173   0.0000       5.425821       147.6441 
 2174   0.0000       5.437657       147.9662 
 2175   0.0000       5.442741       148.1045 
 2176   0.0000       5.447779       148.2416 
 2177   0.0000       5.452489       148.3698 
 2178   0.0000       5.471821       148.8958 
 2179   0.0000       5.481304       149.1539 
 2180   0.0000       5.487475       149.3218 
 2181   0.0000       5.493570       149.4876 
 2182   0.0000       5.500432       149.6744 
 2183   0.0000       5.511405       149.9730 
 2184   0.0000       5.524191       150.3209 
 2185   0.0000       5.540552       150.7661 
 2186   0.0000       5.541251       150.7851 
 2187   0.0000       5.562409       151.3608 
 2188   0.0000       5.587358       152.0397 
 2189   0.0000       5.589402       152.0954 
 2190   0.0000       5.592308       152.1744 
 2191   0.0000       5.598520       152.3435 
 2192   0.0000       5.612778       152.7315 
 2193   0.0000       5.624376       153.0471 
 2194   0.0000       5.628623       153.1626 
 2195   0.0000       5.637138       153.3943 
 2196   0.0000       5.641449       153.5116 
 2197   0.0000       5.646375       153.6457 
 2198   0.0000       5.670902       154.3131 
 2199   0.0000       5.672780       154.3642 
 2200   0.0000       5.677574       154.4947 
 2201   0.0000       5.696276       155.0035 
 2202   0.0000       5.697563       155.0386 
 2203   0.0000       5.704196       155.2191 
 2204   0.0000       5.707003       155.2955 
 2205   0.0000       5.714917       155.5108 
 2206   0.0000       5.733198       156.0083 
 2207   0.0000       5.741940       156.2461 
 2208   0.0000       5.755669       156.6197 
 2209   0.0000       5.758892       156.7074 
 2210   0.0000       5.762050       156.7933 
 2211   0.0000       5.771710       157.0562 
 2212   0.0000       5.774251       157.1253 
 2213   0.0000       5.780481       157.2949 
 2214   0.0000       5.785380       157.4282 
 2215   0.0000       5.790581       157.5697 
 2216   0.0000       5.795786       157.7113 
 2217   0.0000       5.807994       158.0436 
 2218   0.0000       5.816940       158.2870 
 2219   0.0000       5.823682       158.4704 
 2220   0.0000       5.844344       159.0327 
 2221   0.0000       5.854582       159.3113 
 2222   0.0000       5.863027       159.5411 
 2223   0.0000       5.866039       159.6230 
 2224   0.0000       5.876551       159.9091 
 2225   0.0000       5.883149       160.0886 
 2226   0.0000       5.889923       160.2730 
 2227   0.0000       5.907063       160.7394 
 2228   0.0000       5.921777       161.1398 
 2229   0.0000       5.933073       161.4471 
 2230   0.0000       5.950725       161.9275 
 2231   0.0000       5.955370       162.0539 
 2232   0.0000       5.962225       162.2404 
 2233   0.0000       5.972927       162.5316 
 2234   0.0000       5.976636       162.6325 
 2235   0.0000       5.982964       162.8047 
 2236   0.0000       5.986868       162.9110 
 2237   0.0000       5.997805       163.2086 
 2238   0.0000       6.000832       163.2909 
 2239   0.0000       6.005531       163.4188 
 2240   0.0000       6.018109       163.7611 
 2241   0.0000       6.018335       163.7672 
 2242   0.0000       6.025134       163.9522 
 2243   0.0000       6.032001       164.1391 
 2244   0.0000       6.033843       164.1892 
 2245   0.0000       6.037784       164.2965 
 2246   0.0000       6.040295       164.3648 
 2247   0.0000       6.045856       164.5161 
 2248   0.0000       6.048893       164.5987 
 2249   0.0000       6.052445       164.6954 
 2250   0.0000       6.054215       164.7436 
 2251   0.0000       6.062364       164.9653 
 2252   0.0000       6.064159       165.0142 
 2253   0.0000       6.066662       165.0823 
 2254   0.0000       6.071546       165.2152 
 2255   0.0000       6.075622       165.3261 
 2256   0.0000       6.079798       165.4397 
 2257   0.0000       6.082162       165.5041 
 2258   0.0000       6.089327       165.6990 
 2259   0.0000       6.091889       165.7687 
 2260   0.0000       6.095258       165.8604 
 2261   0.0000       6.097530       165.9222 
 2262   0.0000       6.098043       165.9362 
 2263   0.0000       6.102661       166.0618 
 2264   0.0000       6.104338       166.1075 
 2265   0.0000       6.109297       166.2424 
 2266   0.0000       6.112609       166.3325 
 2267   0.0000       6.118467       166.4919 
 2268   0.0000       6.121156       166.5651 
 2269   0.0000       6.126188       166.7021 
 2270   0.0000       6.129140       166.7824 
 2271   0.0000       6.131232       166.8393 
 2272   0.0000       6.134506       166.9284 
 2273   0.0000       6.142597       167.1486 
 2274   0.0000       6.150416       167.3613 
 2275   0.0000       6.151831       167.3998 
 2276   0.0000       6.155051       167.4874 
 2277   0.0000       6.156548       167.5282 
 2278   0.0000       6.161999       167.6765 
 2279   0.0000       6.162432       167.6883 
 2280   0.0000       6.165183       167.7632 
 2281   0.0000       6.168223       167.8459 
 2282   0.0000       6.176426       168.0691 
 2283   0.0000       6.182665       168.2389 
 2284   0.0000       6.187517       168.3709 
 2285   0.0000       6.189133       168.4149 
 2286   0.0000       6.204360       168.8292 
 2287   0.0000       6.206790       168.8953 
 2288   0.0000       6.215669       169.1370 
 2289   0.0000       6.221055       169.2835 
 2290   0.0000       6.224416       169.3750 
 2291   0.0000       6.229162       169.5041 
 2292   0.0000       6.235391       169.6736 
 2293   0.0000       6.240997       169.8262 
 2294   0.0000       6.258104       170.2917 
 2295   0.0000       6.258938       170.3144 
 2296   0.0000       6.261831       170.3931 
 2297   0.0000       6.268183       170.5659 
 2298   0.0000       6.277435       170.8177 
 2299   0.0000       6.283012       170.9695 
 2300   0.0000       6.287952       171.1039 
 2301   0.0000       6.291458       171.1993 
 2302   0.0000       6.296957       171.3489 
 2303   0.0000       6.304173       171.5453 
 2304   0.0000       6.309392       171.6873 
 2305   0.0000       6.311754       171.7516 
 2306   0.0000       6.325236       172.1184 
 2307   0.0000       6.331974       172.3018 
 2308   0.0000       6.335406       172.3952 
 2309   0.0000       6.337011       172.4388 
 2310   0.0000       6.347478       172.7237 
 2311   0.0000       6.350558       172.8075 
 2312   0.0000       6.361404       173.1026 
 2313   0.0000       6.361908       173.1163 
 2314   0.0000       6.365397       173.2113 
 2315   0.0000       6.369426       173.3209 
 2316   0.0000       6.375486       173.4858 
 2317   0.0000       6.379739       173.6015 
 2318   0.0000       6.390332       173.8898 
 2319   0.0000       6.397428       174.0829 
 2320   0.0000       6.400740       174.1730 
 2321   0.0000       6.410888       174.4491 
 2322   0.0000       6.420968       174.7234 
 2323   0.0000       6.427110       174.8905 
 2324   0.0000       6.432983       175.0504 
 2325   0.0000       6.439079       175.2163 
 2326   0.0000       6.447695       175.4507 
 2327   0.0000       6.450815       175.5356 
 2328   0.0000       6.454122       175.6256 
 2329   0.0000       6.466452       175.9611 
 2330   0.0000       6.474421       176.1779 
 2331   0.0000       6.488658       176.5654 
 2332   0.0000       6.497416       176.8037 
 2333   0.0000       6.502717       176.9479 
 2334   0.0000       6.515709       177.3015 
 2335   0.0000       6.519184       177.3960 
 2336   0.0000       6.525778       177.5754 
 2337   0.0000       6.532323       177.7535 
 2338   0.0000       6.533164       177.7764 
 2339   0.0000       6.534939       177.8247 
 2340   0.0000       6.537838       177.9036 
 2341   0.0000       6.547377       178.1632 
 2342   0.0000       6.550309       178.2430 
 2343   0.0000       6.551627       178.2788 
 2344   0.0000       6.560095       178.5093 
 2345   0.0000       6.561308       178.5423 
 2346   0.0000       6.565602       178.6591 
 2347   0.0000       6.573986       178.8873 
 2348   0.0000       6.574651       178.9053 
 2349   0.0000       6.579427       179.0353 
 2350   0.0000       6.590331       179.3320 
 2351   0.0000       6.591675       179.3686 
 2352   0.0000       6.592207       179.3831 
 2353   0.0000       6.596431       179.4980 
 2354   0.0000       6.599962       179.5941 
 2355   0.0000       6.600200       179.6006 
 2356   0.0000       6.605685       179.7498 
 2357   0.0000       6.606988       179.7853 
 2358   0.0000       6.609507       179.8538 
 2359   0.0000       6.612994       179.9487 
 2360   0.0000       6.615035       180.0042 
 2361   0.0000       6.615565       180.0187 
 2362   0.0000       6.617358       180.0675 
 2363   0.0000       6.617689       180.0765 
 2364   0.0000       6.620903       180.1639 
 2365   0.0000       6.622753       180.2143 
 2366   0.0000       6.623758       180.2416 
 2367   0.0000       6.625729       180.2953 
 2368   0.0000       6.627949       180.3557 
 2369   0.0000       6.630384       180.4219 
 2370   0.0000       6.632693       180.4848 
 2371   0.0000       6.633268       180.5004 
 2372   0.0000       6.633839       180.5159 
 2373   0.0000       6.638597       180.6454 
 2374   0.0000       6.640140       180.6874 
 2375   0.0000       6.642574       180.7536 
 2376   0.0000       6.644539       180.8071 
 2377   0.0000       6.649180       180.9334 
 2378   0.0000       6.651322       180.9917 
 2379   0.0000       6.651740       181.0030 
 2380   0.0000       6.652444       181.0222 
 2381   0.0000       6.653778       181.0585 
 2382   0.0000       6.655614       181.1085 
 2383   0.0000       6.657242       181.1528 
 2384   0.0000       6.658314       181.1819 
 2385   0.0000       6.659694       181.2195 
 2386   0.0000       6.661898       181.2795 
 2387   0.0000       6.665956       181.3899 
 2388   0.0000       6.668577       181.4612 
 2389   0.0000       6.672578       181.5701 
 2390   0.0000       6.674110       181.6118 
 2391   0.0000       6.676076       181.6653 
 2392   0.0000       6.677935       181.7158 
 2393   0.0000       6.679363       181.7547 
 2394   0.0000       6.680197       181.7774 
 2395   0.0000       6.683151       181.8578 
 2396   0.0000       6.686465       181.9480 
 2397   0.0000       6.687321       181.9713 
 2398   0.0000       6.689358       182.0267 
 2399   0.0000       6.692840       182.1214 
 2400   0.0000       6.694644       182.1705 
 2401   0.0000       6.697031       182.2355 
 2402   0.0000       6.697408       182.2457 
 2403   0.0000       6.699137       182.2928 
 2404   0.0000       6.701195       182.3488 
 2405   0.0000       6.702948       182.3965 
 2406   0.0000       6.704158       182.4294 
 2407   0.0000       6.707359       182.5165 
 2408   0.0000       6.708347       182.5434 
 2409   0.0000       6.709048       182.5625 
 2410   0.0000       6.710422       182.5999 
 2411   0.0000       6.711909       182.6403 
 2412   0.0000       6.712382       182.6532 
 2413   0.0000       6.714250       182.7040 
 2414   0.0000       6.717734       182.7988 
 2415   0.0000       6.719749       182.8537 
 2416   0.0000       6.720256       182.8675 
 2417   0.0000       6.722628       182.9320 
 2418   0.0000       6.727319       183.0596 
 2419   0.0000       6.728917       183.1031 
 2420   0.0000       6.731130       183.1634 
 2421   0.0000       6.733149       183.2183 
 2422   0.0000       6.734521       183.2556 
 2423   0.0000       6.736167       183.3004 
 2424   0.0000       6.737982       183.3498 
 2425   0.0000       6.739607       183.3940 
 2426   0.0000       6.740692       183.4235 
 2427   0.0000       6.741281       183.4396 
 2428   0.0000       6.745599       183.5571 
 2429   0.0000       6.747016       183.5956 
 2430   0.0000       6.748225       183.6285 
 2431   0.0000       6.749231       183.6559 
 2432   0.0000       6.750831       183.6995 
 2433   0.0000       6.753759       183.7791 
 2434   0.0000       6.756097       183.8428 
 2435   0.0000       6.759722       183.9414 
 2436   0.0000       6.760345       183.9583 
 2437   0.0000       6.763567       184.0460 
 2438   0.0000       6.764485       184.0710 
 2439   0.0000       6.766127       184.1157 
 2440   0.0000       6.768038       184.1677 
 2441   0.0000       6.770737       184.2411 
 2442   0.0000       6.772157       184.2798 
 2443   0.0000       6.772495       184.2890 
 2444   0.0000       6.774796       184.3516 
 2445   0.0000       6.778759       184.4594 
 2446   0.0000       6.780286       184.5010 
 2447   0.0000       6.782381       184.5580 
 2448   0.0000       6.783450       184.5871 
 2449   0.0000       6.787242       184.6902 
 2450   0.0000       6.792001       184.8197 
 2451   0.0000       6.793224       184.8530 
 2452   0.0000       6.795089       184.9038 
 2453   0.0000       6.800085       185.0397 
 2454   0.0000       6.804624       185.1632 
 2455   0.0000       6.806637       185.2180 
 2456   0.0000       6.807652       185.2456 
 2457   0.0000       6.811107       185.3396 
 2458   0.0000       6.814594       185.4345 
 2459   0.0000       6.815997       185.4727 
 2460   0.0000       6.819090       185.5569 
 2461   0.0000       6.821635       185.6261 
 2462   0.0000       6.823135       185.6669 
 2463   0.0000       6.826636       185.7622 
 2464   0.0000       6.826744       185.7651 
 2465   0.0000       6.829319       185.8352 
 2466   0.0000       6.831254       185.8879 
 2467   0.0000       6.834006       185.9628 
 2468   0.0000       6.836990       186.0439 
 2469   0.0000       6.839125       186.1021 
 2470   0.0000       6.843020       186.2080 
 2471   0.0000       6.843814       186.2296 
 2472   0.0000       6.846938       186.3146 
 2473   0.0000       6.847324       186.3252 
 2474   0.0000       6.852621       186.4693 
 2475   0.0000       6.855567       186.5495 
 2476   0.0000       6.856308       186.5696 
 2477   0.0000       6.859573       186.6585 
 2478   0.0000       6.860604       186.6865 
 2479   0.0000       6.862993       186.7515 
 2480   0.0000       6.865159       186.8105 
 2481   0.0000       6.866154       186.8375 
 2482   0.0000       6.869405       186.9260 
 2483   0.0000       6.870889       186.9664 
 2484   0.0000       6.873192       187.0291 
 2485   0.0000       6.875369       187.0883 
 2486   0.0000       6.878044       187.1611 
 2487   0.0000       6.880615       187.2311 
 2488   0.0000       6.884641       187.3406 
 2489   0.0000       6.886393       187.3883 
 2490   0.0000       6.887942       187.4304 
 2491   0.0000       6.889837       187.4820 
 2492   0.0000       6.892329       187.5498 
 2493   0.0000       6.896281       187.6573 
 2494   0.0000       6.897629       187.6940 
 2495   0.0000       6.898986       187.7310 
 2496   0.0000       6.901049       187.7871 
 2497   0.0000       6.905266       187.9018 
 2498   0.0000       6.906255       187.9288 
 2499   0.0000       6.909643       188.0210 
 2500   0.0000       6.912095       188.0877 
 2501   0.0000       6.914921       188.1646 
 2502   0.0000       6.918425       188.2599 
 2503   0.0000       6.920576       188.3185 
 2504   0.0000       6.921797       188.3517 
 2505   0.0000       6.925978       188.4655 
 2506   0.0000       6.928295       188.5285 
 2507   0.0000       6.930954       188.6008 
 2508   0.0000       6.931525       188.6164 
 2509   0.0000       6.934545       188.6986 
 2510   0.0000       6.936915       188.7630 
 2511   0.0000       6.938835       188.8153 
 2512   0.0000       6.940784       188.8683 
 2513   0.0000       6.946195       189.0156 
 2514   0.0000       6.947445       189.0496 
 2515   0.0000       6.953168       189.2053 
 2516   0.0000       6.958978       189.3634 
 2517   0.0000       6.962344       189.4550 
 2518   0.0000       6.969275       189.6436 
 2519   0.0000       6.972703       189.7369 
 2520   0.0000       6.978457       189.8935 
 2521   0.0000       6.979637       189.9256 
 2522   0.0000       6.983035       190.0180 
 2523   0.0000       6.989285       190.1881 
 2524   0.0000       6.990999       190.2348 
 2525   0.0000       6.995372       190.3538 
 2526   0.0000       7.001482       190.5200 
 2527   0.0000       7.004532       190.6030 
 2528   0.0000       7.006112       190.6460 
 2529   0.0000       7.010280       190.7594 
 2530   0.0000       7.015684       190.9065 
 2531   0.0000       7.021499       191.0647 
 2532   0.0000       7.024171       191.1374 
 2533   0.0000       7.027176       191.2192 
 2534   0.0000       7.029230       191.2751 
 2535   0.0000       7.032640       191.3679 
 2536   0.0000       7.037795       191.5081 
 2537   0.0000       7.042840       191.6454 
 2538   0.0000       7.045474       191.7171 
 2539   0.0000       7.056373       192.0137 
 2540   0.0000       7.063558       192.2092 
 2541   0.0000       7.065568       192.2639 
 2542   0.0000       7.071749       192.4321 
 2543   0.0000       7.079631       192.6465 
 2544   0.0000       7.089432       192.9133 
 2545   0.0000       7.091557       192.9711 
 2546   0.0000       7.095642       193.0822 
 2547   0.0000       7.101012       193.2284 
 2548   0.0000       7.106939       193.3896 
 2549   0.0000       7.118937       193.7161 
 2550   0.0000       7.137060       194.2093 
 2551   0.0000       7.139013       194.2624 
 2552   0.0000       7.152155       194.6200 
 2553   0.0000       7.167958       195.0500 
 2554   0.0000       7.171048       195.1341 
 2555   0.0000       7.173842       195.2102 
 2556   0.0000       7.193675       195.7499 
 2557   0.0000       7.198136       195.8712 
 2558   0.0000       7.205585       196.0739 
 2559   0.0000       7.216990       196.3843 
 2560   0.0000       7.220296       196.4742 
 2561   0.0000       7.231070       196.7674 
 2562   0.0000       7.242285       197.0726 
 2563   0.0000       7.245670       197.1647 
 2564   0.0000       7.247783       197.2222 
 2565   0.0000       7.253752       197.3846 
 2566   0.0000       7.261041       197.5830 
 2567   0.0000       7.265391       197.7013 
 2568   0.0000       7.267612       197.7618 
 2569   0.0000       7.270027       197.8275 
 2570   0.0000       7.273518       197.9225 
 2571   0.0000       7.282124       198.1567 
 2572   0.0000       7.285368       198.2449 
 2573   0.0000       7.292281       198.4330 
 2574   0.0000       7.294706       198.4990 
 2575   0.0000       7.298196       198.5940 
 2576   0.0000       7.305948       198.8049 
 2577   0.0000       7.307603       198.8500 
 2578   0.0000       7.320807       199.2093 
 2579   0.0000       7.325381       199.3338 
 2580   0.0000       7.329523       199.4465 
 2581   0.0000       7.334363       199.5782 
 2582   0.0000       7.339203       199.7099 
 2583   0.0000       7.345814       199.8898 
 2584   0.0000       7.347445       199.9341 
 2585   0.0000       7.351538       200.0455 
 2586   0.0000       7.353161       200.0897 
 2587   0.0000       7.356494       200.1804 
 2588   0.0000       7.361668       200.3212 
 2589   0.0000       7.365486       200.4251 
 2590   0.0000       7.366817       200.4613 
 2591   0.0000       7.371359       200.5849 
 2592   0.0000       7.374942       200.6824 
 2593   0.0000       7.379952       200.8187 
 2594   0.0000       7.383747       200.9220 
 2595   0.0000       7.385853       200.9793 
 2596   0.0000       7.398189       201.3149 
 2597   0.0000       7.401268       201.3988 
 2598   0.0000       7.402591       201.4347 
 2599   0.0000       7.410823       201.6587 
 2600   0.0000       7.415576       201.7881 
 2601   0.0000       7.424598       202.0336 
 2602   0.0000       7.433977       202.2888 
 2603   0.0000       7.445132       202.5924 
 2604   0.0000       7.448279       202.6780 
 2605   0.0000       7.449958       202.7237 
 2606   0.0000       7.453618       202.8233 
 2607   0.0000       7.454810       202.8557 
 2608   0.0000       7.458189       202.9476 
 2609   0.0000       7.461678       203.0426 
 2610   0.0000       7.470163       203.2735 
 2611   0.0000       7.472503       203.3372 
 2612   0.0000       7.481513       203.5823 
 2613   0.0000       7.485832       203.6998 
 2614   0.0000       7.487200       203.7371 
 2615   0.0000       7.491305       203.8488 
 2616   0.0000       7.494676       203.9405 
 2617   0.0000       7.505440       204.2334 
 2618   0.0000       7.508956       204.3291 
 2619   0.0000       7.511879       204.4086 
 2620   0.0000       7.513178       204.4440 
 2621   0.0000       7.514144       204.4702 
 2622   0.0000       7.522929       204.7093 
 2623   0.0000       7.529004       204.8746 
 2624   0.0000       7.540869       205.1975 
 2625   0.0000       7.550981       205.4727 
 2626   0.0000       7.554624       205.5718 
 2627   0.0000       7.562912       205.7973 
 2628   0.0000       7.573372       206.0819 
 2629   0.0000       7.574425       206.1106 
 2630   0.0000       7.593628       206.6331 
 2631   0.0000       7.597326       206.7337 
 2632   0.0000       7.619340       207.3328 
 2633   0.0000       7.625837       207.5096 
 2634   0.0000       7.675625       208.8644 
 2635   0.0000       7.694796       209.3860 
 2636   0.0000       7.703832       209.6319 
 2637   0.0000       7.714943       209.9343 
 2638   0.0000       7.762640       211.2322 
 2639   0.0000       7.784773       211.8344 
 2640   0.0000       7.953806       216.4341 
 2641   0.0000       8.061073       219.3529 
 2642   0.0000       8.090864       220.1636 
 2643   0.0000       8.098374       220.3680 
 2644   0.0000       8.117928       220.9000 
 2645   0.0000       8.122477       221.0238 
 2646   0.0000       8.133686       221.3288 
 2647   0.0000       8.141701       221.5470 
 2648   0.0000       8.152519       221.8413 
 2649   0.0000       8.165244       222.1876 
 2650   0.0000       8.173757       222.4192 
 2651   0.0000       8.187553       222.7947 
 2652   0.0000       8.194391       222.9807 
 2653   0.0000       8.202033       223.1887 
 2654   0.0000       8.210207       223.4111 
 2655   0.0000       8.220545       223.6924 
 2656   0.0000       8.253825       224.5980 
 2657   0.0000       8.263611       224.8643 
 2658   0.0000       8.270568       225.0536 
 2659   0.0000       8.274004       225.1471 
 2660   0.0000       8.290440       225.5943 
 2661   0.0000       8.301916       225.9066 
 2662   0.0000       8.304111       225.9664 
 2663   0.0000       8.315544       226.2775 
 2664   0.0000       8.324662       226.5256 
 2665   0.0000       8.328220       226.6224 
 2666   0.0000       8.343022       227.0252 
 2667   0.0000       8.359581       227.4758 
 2668   0.0000       8.370979       227.7859 
 2669   0.0000       8.390818       228.3258 
 2670   0.0000       8.471758       230.5282 
 2671   0.0000       8.481932       230.8051 
 2672   0.0000       8.498289       231.2502 
 2673   0.0000      12.567695       341.9844 
 2674   0.0000      13.124552       357.1372 
 2675   0.0000      13.139315       357.5389 
 2676   0.0000      13.334440       362.8486 
 2677   0.0000      13.369642       363.8064 
 2678   0.0000      13.410720       364.9243 
 2679   0.0000      13.468978       366.5095 
 2680   0.0000      13.493584       367.1791 
 2681   0.0000      13.505805       367.5116 
 2682   0.0000      13.535981       368.3328 
 2683   0.0000      13.628672       370.8550 
 2684   0.0000      13.681135       372.2826 
 2685   0.0000      13.732185       373.6718 
 2686   0.0000      13.754591       374.2815 
 2687   0.0000      13.767718       374.6387 
 2688   0.0000      13.805902       375.6777 
 2689   0.0000      13.852533       376.9466 
 2690   0.0000      13.924547       378.9062 
 2691   0.0000      14.004242       381.0748 
 2692   0.0000      14.070349       382.8736 
 2693   0.0000      14.162646       385.3852 
 2694   0.0000      14.181305       385.8929 
 2695   0.0000      14.283324       388.6690 
 2696   0.0000      14.434457       392.7816 
 2697   0.0000      14.459447       393.4616 
 2698   0.0000      14.554456       396.0469 
 2699   0.0000      14.622314       397.8934 
 2700   0.0000      14.666641       399.0996 
 2701   0.0000      14.854672       404.2162 
 2702   0.0000      15.021700       408.7612 
 2703   0.0000      15.144116       412.0923 
 2704   0.0000      15.297808       416.2745 
 2705   0.0000      15.353461       417.7889 
 2706   0.0000      16.191305       440.5878 
 2707   0.0000      16.407674       446.4755 
 2708   0.0000      16.695435       454.3059 
 2709   0.0000      17.730654       482.4756 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.203738
   1 H :    0.158323
   2 H :    0.138810
   3 C :   -0.146743
   4 H :    0.115280
   5 H :    0.183034
   6 C :   -0.171586
   7 H :    0.205046
   8 H :    0.161080
   9 C :   -0.398398
  10 H :    0.131419
  11 H :    0.203031
  12 O :   -0.423466
  13 H :    0.223936
  14 O :   -0.386827
  15 H :    0.175226
  16 O :   -0.667077
  17 H :    0.319998
  18 H :    0.312626
  19 O :   -0.501430
  20 H :    0.239931
  21 H :    0.245179
  22 O :   -0.538761
  23 H :    0.263941
  24 H :    0.282262
  25 O :   -0.532005
  26 H :    0.254336
  27 H :    0.251410
  28 O :   -0.525371
  29 H :    0.325204
  30 H :    0.227138
  31 O :   -0.513794
  32 H :    0.296698
  33 H :    0.225526
  34 O :   -0.523116
  35 H :    0.258902
  36 H :    0.275410
  37 O :   -0.650439
  38 H :    0.309176
  39 H :    0.319313
  40 O :   -0.643735
  41 H :    0.395348
  42 H :    0.263439
  43 O :   -0.417028
  44 H :    0.219609
  45 H :    0.202856
  46 O :   -0.548441
  47 H :    0.222227
  48 H :    0.341796
  49 O :   -0.445154
  50 H :    0.272912
  51 H :    0.182591
  52 O :   -0.588204
  53 H :    0.286530
  54 H :    0.346130
  55 O :   -0.560404
  56 H :    0.309224
  57 H :    0.275219
  58 O :   -0.587911
  59 H :    0.282059
  60 H :    0.303699
  61 O :   -0.503690
  62 H :    0.188828
  63 H :    0.302820
  64 O :   -0.565378
  65 H :    0.308385
  66 H :    0.270920
  67 O :   -0.550655
  68 H :    0.259469
  69 H :    0.270761
  70 O :   -0.531460
  71 H :    0.301519
  72 H :    0.271249
  73 O :   -0.515973
  74 H :    0.233980
  75 H :    0.306948
  76 O :   -0.584446
  77 H :    0.257875
  78 H :    0.275914
  79 O :   -0.572852
  80 H :    0.290681
  81 H :    0.262724
  82 O :   -0.549896
  83 H :    0.308432
  84 H :    0.246160
  85 O :   -0.567563
  86 H :    0.305536
  87 H :    0.246479
  88 O :   -0.534104
  89 H :    0.231269
  90 H :    0.324729
  91 O :   -0.633865
  92 H :    0.337185
  93 H :    0.291265
  94 O :   -0.553684
  95 H :    0.294052
  96 H :    0.238877
  97 O :   -0.587515
  98 H :    0.307559
  99 H :    0.316120
 100 O :   -0.621328
 101 H :    0.287608
 102 H :    0.287958
 103 O :   -0.505743
 104 H :    0.251258
 105 H :    0.270518
 106 O :   -0.537093
 107 H :    0.219375
 108 H :    0.316548
 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
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.569124
   1 H :    0.182151
   2 H :    0.120852
   3 C :   -0.431498
   4 H :    0.172252
   5 H :    0.179019
   6 C :   -0.457723
   7 H :    0.181234
   8 H :    0.183735
   9 C :   -0.539471
  10 H :    0.186128
  11 H :    0.138595
  12 O :    0.302967
  13 H :   -0.084267
  14 O :    0.363380
  15 H :   -0.057817
  16 O :    0.243758
  17 H :   -0.177379
  18 H :   -0.090024
  19 O :    0.250447
  20 H :   -0.140885
  21 H :   -0.100057
  22 O :    0.263275
  23 H :   -0.171902
  24 H :   -0.060540
  25 O :    0.209185
  26 H :   -0.123560
  27 H :   -0.132105
  28 O :    0.210745
  29 H :   -0.049753
  30 H :   -0.044921
  31 O :    0.284521
  32 H :   -0.109592
  33 H :   -0.148676
  34 O :    0.228175
  35 H :   -0.155804
  36 H :   -0.096678
  37 O :    0.153223
  38 H :   -0.145224
  39 H :   -0.086383
  40 O :    0.116994
  41 H :    0.013504
  42 H :   -0.109611
  43 O :    0.222112
  44 H :   -0.090369
  45 H :   -0.143236
  46 O :    0.263919
  47 H :   -0.208488
  48 H :   -0.027074
  49 O :    0.328167
  50 H :   -0.144591
  51 H :   -0.175996
  52 O :    0.228708
  53 H :   -0.044345
  54 H :   -0.057774
  55 O :    0.196637
  56 H :   -0.098380
  57 H :   -0.062165
  58 O :    0.167911
  59 H :   -0.118738
  60 H :   -0.079509
  61 O :    0.285602
  62 H :   -0.180608
  63 H :   -0.101282
  64 O :    0.309936
  65 H :   -0.147394
  66 H :   -0.132381
  67 O :    0.219026
  68 H :   -0.145844
  69 H :   -0.128175
  70 O :    0.320480
  71 H :   -0.076202
  72 H :   -0.128471
  73 O :    0.243027
  74 H :   -0.075817
  75 H :   -0.115781
  76 O :    0.194155
  77 H :   -0.113457
  78 H :   -0.179320
  79 O :    0.286946
  80 H :   -0.163653
  81 H :   -0.190840
  82 O :    0.271763
  83 H :   -0.077242
  84 H :   -0.130571
  85 O :    0.246948
  86 H :   -0.165891
  87 H :   -0.169574
  88 O :    0.268547
  89 H :   -0.085562
  90 H :   -0.122417
  91 O :    0.250600
  92 H :   -0.149462
  93 H :   -0.106844
  94 O :    0.194024
  95 H :   -0.090495
  96 H :   -0.112371
  97 O :    0.182139
  98 H :   -0.078668
  99 H :   -0.084397
 100 O :    0.206182
 101 H :   -0.098701
 102 H :   -0.228978
 103 O :    0.216564
 104 H :   -0.117272
 105 H :   -0.080984
 106 O :    0.193158
 107 H :   -0.062614
 108 H :   -0.105767
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.581058  s :     2.581058
      pz      :     0.847584  p :     2.498474
      px      :     0.867945
      py      :     0.782945
      dz2     :     0.134528  d :     1.015305
      dxz     :     0.238364
      dyz     :     0.196743
      dx2y2   :     0.192170
      dxy     :     0.253499
      f0      :     0.039455  f :     0.474288
      f+1     :     0.039767
      f-1     :     0.080684
      f+2     :     0.055675
      f-2     :     0.076993
      f+3     :     0.083143
      f-3     :     0.098571
  1 H s       :     0.665746  s :     0.665746
      pz      :     0.057805  p :     0.129221
      px      :     0.038912
      py      :     0.032505
      dz2     :     0.006586  d :     0.022882
      dxz     :     0.006518
      dyz     :     0.005022
      dx2y2   :     0.001743
      dxy     :     0.003012
  2 H s       :     0.692251  s :     0.692251
      pz      :     0.057292  p :     0.156513
      px      :     0.053604
      py      :     0.045617
      dz2     :     0.006103  d :     0.030383
      dxz     :     0.007801
      dyz     :     0.006649
      dx2y2   :     0.004822
      dxy     :     0.005007
  3 C s       :     2.562595  s :     2.562595
      pz      :     0.867100  p :     2.602885
      px      :     0.882644
      py      :     0.853142
      dz2     :     0.162130  d :     0.895797
      dxz     :     0.239077
      dyz     :     0.123505
      dx2y2   :     0.155675
      dxy     :     0.215410
      f0      :     0.045387  f :     0.370221
      f+1     :     0.065333
      f-1     :     0.031878
      f+2     :     0.059353
      f-2     :     0.061958
      f+3     :     0.049805
      f-3     :     0.056506
  4 H s       :     0.650968  s :     0.650968
      pz      :     0.039952  p :     0.148627
      px      :     0.045158
      py      :     0.063518
      dz2     :     0.003735  d :     0.028153
      dxz     :     0.003386
      dyz     :     0.006321
      dx2y2   :     0.006915
      dxy     :     0.007795
  5 H s       :     0.636975  s :     0.636975
      pz      :     0.065482  p :     0.154533
      px      :     0.053161
      py      :     0.035890
      dz2     :     0.009203  d :     0.029473
      dxz     :     0.008561
      dyz     :     0.005465
      dx2y2   :     0.002602
      dxy     :     0.003642
  6 C s       :     2.570456  s :     2.570456
      pz      :     0.892141  p :     2.615973
      px      :     0.866305
      py      :     0.857527
      dz2     :     0.215006  d :     0.899073
      dxz     :     0.208646
      dyz     :     0.189449
      dx2y2   :     0.084272
      dxy     :     0.201701
      f0      :     0.086325  f :     0.372221
      f+1     :     0.055818
      f-1     :     0.050226
      f+2     :     0.065470
      f-2     :     0.057283
      f+3     :     0.029586
      f-3     :     0.027512
  7 H s       :     0.643049  s :     0.643049
      pz      :     0.045037  p :     0.148511
      px      :     0.048965
      py      :     0.054509
      dz2     :     0.004453  d :     0.027206
      dxz     :     0.004858
      dyz     :     0.005278
      dx2y2   :     0.006141
      dxy     :     0.006477
  8 H s       :     0.642221  s :     0.642221
      pz      :     0.036239  p :     0.147943
      px      :     0.049174
      py      :     0.062530
      dz2     :     0.002950  d :     0.026101
      dxz     :     0.003546
      dyz     :     0.005177
      dx2y2   :     0.007075
      dxy     :     0.007353
  9 C s       :     2.589965  s :     2.589965
      pz      :     0.807661  p :     2.510123
      px      :     0.890326
      py      :     0.812136
      dz2     :     0.231659  d :     0.973691
      dxz     :     0.181598
      dyz     :     0.239944
      dx2y2   :     0.164006
      dxy     :     0.156484
      f0      :     0.087602  f :     0.465692
      f+1     :     0.059087
      f-1     :     0.083021
      f+2     :     0.078440
      f-2     :     0.093800
      f+3     :     0.040432
      f-3     :     0.023309
 10 H s       :     0.654506  s :     0.654506
      pz      :     0.031746  p :     0.134587
      px      :     0.073515
      py      :     0.029325
      dz2     :     0.003064  d :     0.024778
      dxz     :     0.006870
      dyz     :     0.000538
      dx2y2   :     0.007664
      dxy     :     0.006642
 11 H s       :     0.685178  s :     0.685178
      pz      :     0.038089  p :     0.148078
      px      :     0.048849
      py      :     0.061139
      dz2     :     0.003576  d :     0.028149
      dxz     :     0.002081
      dyz     :     0.006597
      dx2y2   :     0.008014
      dxy     :     0.007882
 12 O s       :     3.108588  s :     3.108588
      pz      :     1.253072  p :     4.196570
      px      :     1.545960
      py      :     1.397538
      dz2     :     0.094402  d :     0.321242
      dxz     :     0.045295
      dyz     :     0.078488
      dx2y2   :     0.041741
      dxy     :     0.061316
      f0      :     0.011670  f :     0.070634
      f+1     :     0.003486
      f-1     :     0.019670
      f+2     :     0.010730
      f-2     :     0.013544
      f+3     :     0.006717
      f-3     :     0.004816
 13 H s       :     0.574973  s :     0.574973
      pz      :     0.154981  p :     0.403790
      px      :     0.117476
      py      :     0.131333
      dz2     :     0.029207  d :     0.105503
      dxz     :     0.027503
      dyz     :     0.029518
      dx2y2   :     0.009009
      dxy     :     0.010265
 14 O s       :     3.083251  s :     3.083251
      pz      :     1.464247  p :     4.132627
      px      :     1.350046
      py      :     1.318333
      dz2     :     0.042522  d :     0.339551
      dxz     :     0.058875
      dyz     :     0.065299
      dx2y2   :     0.077633
      dxy     :     0.095222
      f0      :     0.006059  f :     0.081191
      f+1     :     0.005934
      f-1     :     0.010591
      f+2     :     0.011428
      f-2     :     0.012454
      f+3     :     0.012865
      f-3     :     0.021860
 15 H s       :     0.570054  s :     0.570054
      pz      :     0.125231  p :     0.382801
      px      :     0.155343
      py      :     0.102227
      dz2     :     0.018865  d :     0.104962
      dxz     :     0.025143
      dyz     :     0.011488
      dx2y2   :     0.026255
      dxy     :     0.023211
 16 O s       :     3.172781  s :     3.172781
      pz      :     1.540303  p :     4.423104
      px      :     1.514173
      py      :     1.368628
      dz2     :     0.009970  d :     0.139231
      dxz     :     0.031429
      dyz     :     0.028487
      dx2y2   :     0.016091
      dxy     :     0.053255
      f0      :     0.002665  f :     0.021126
      f+1     :     0.001048
      f-1     :     0.002011
      f+2     :     0.000979
      f-2     :     0.006823
      f+3     :     0.004665
      f-3     :     0.002935
 17 H s       :     0.593039  s :     0.593039
      pz      :     0.114107  p :     0.479262
      px      :     0.166988
      py      :     0.198167
      dz2     :     0.012421  d :     0.105079
      dxz     :     0.013861
      dyz     :     0.021575
      dx2y2   :     0.029552
      dxy     :     0.027670
 18 H s       :     0.591240  s :     0.591240
      pz      :     0.123549  p :     0.410749
      px      :     0.139776
      py      :     0.147424
      dz2     :     0.019096  d :     0.088035
      dxz     :     0.014847
      dyz     :     0.017655
      dx2y2   :     0.016560
      dxy     :     0.019876
 19 O s       :     3.190056  s :     3.190056
      pz      :     1.382154  p :     4.439193
      px      :     1.475533
      py      :     1.581506
      dz2     :     0.023948  d :     0.100725
      dxz     :     0.031163
      dyz     :     0.017643
      dx2y2   :     0.012120
      dxy     :     0.015851
      f0      :     0.003475  f :     0.019579
      f+1     :     0.004687
      f-1     :     0.002322
      f+2     :     0.003114
      f-2     :     0.002052
      f+3     :     0.000874
      f-3     :     0.003055
 20 H s       :     0.614241  s :     0.614241
      pz      :     0.104739  p :     0.425642
      px      :     0.188880
      py      :     0.132023
      dz2     :     0.015481  d :     0.101001
      dxz     :     0.021485
      dyz     :     0.008135
      dx2y2   :     0.029294
      dxy     :     0.026605
 21 H s       :     0.616873  s :     0.616873
      pz      :     0.170144  p :     0.386956
      px      :     0.103963
      py      :     0.112849
      dz2     :     0.031209  d :     0.096229
      dxz     :     0.027468
      dyz     :     0.026432
      dx2y2   :     0.004856
      dxy     :     0.006264
 22 O s       :     3.194115  s :     3.194115
      pz      :     1.495752  p :     4.428431
      px      :     1.298866
      py      :     1.633813
      dz2     :     0.011160  d :     0.096473
      dxz     :     0.052898
      dyz     :     0.004185
      dx2y2   :     0.025441
      dxy     :     0.002788
      f0      :     0.002719  f :     0.017706
      f+1     :     0.005724
      f-1     :     0.000387
      f+2     :     0.005920
      f-2     :     0.000387
      f+3     :     0.001178
      f-3     :     0.001391
 23 H s       :     0.630325  s :     0.630325
      pz      :     0.148951  p :     0.435033
      px      :     0.160000
      py      :     0.126082
      dz2     :     0.017496  d :     0.106545
      dxz     :     0.031033
      dyz     :     0.010598
      dx2y2   :     0.018632
      dxy     :     0.028786
 24 H s       :     0.610682  s :     0.610682
      pz      :     0.145482  p :     0.360484
      px      :     0.112318
      py      :     0.102684
      dz2     :     0.022007  d :     0.089374
      dxz     :     0.024395
      dyz     :     0.014939
      dx2y2   :     0.011886
      dxy     :     0.016147
 25 O s       :     3.201361  s :     3.201361
      pz      :     1.553880  p :     4.468669
      px      :     1.463200
      py      :     1.451590
      dz2     :     0.022251  d :     0.101817
      dxz     :     0.005456
      dyz     :     0.027603
      dx2y2   :     0.020276
      dxy     :     0.026230
      f0      :     0.000362  f :     0.018968
      f+1     :     0.002920
      f-1     :     0.003910
      f+2     :     0.003597
      f-2     :     0.001252
      f+3     :     0.001005
      f-3     :     0.005922
 26 H s       :     0.610845  s :     0.610845
      pz      :     0.103750  p :     0.417991
      px      :     0.201167
      py      :     0.113074
      dz2     :     0.008609  d :     0.094724
      dxz     :     0.023862
      dyz     :     0.007600
      dx2y2   :     0.030430
      dxy     :     0.024223
 27 H s       :     0.612164  s :     0.612164
      pz      :     0.185302  p :     0.421839
      px      :     0.093380
      py      :     0.143157
      dz2     :     0.029551  d :     0.098102
      dxz     :     0.014803
      dyz     :     0.024235
      dx2y2   :     0.013536
      dxy     :     0.015977
 28 O s       :     3.213187  s :     3.213187
      pz      :     1.421695  p :     4.438887
      px      :     1.622810
      py      :     1.394382
      dz2     :     0.038838  d :     0.113371
      dxz     :     0.021058
      dyz     :     0.023947
      dx2y2   :     0.024484
      dxy     :     0.005044
      f0      :     0.002237  f :     0.023810
      f+1     :     0.005886
      f-1     :     0.007137
      f+2     :     0.002619
      f-2     :     0.001191
      f+3     :     0.000655
      f-3     :     0.004085
 29 H s       :     0.596811  s :     0.596811
      pz      :     0.081129  p :     0.363102
      px      :     0.093880
      py      :     0.188093
      dz2     :     0.008943  d :     0.089840
      dxz     :     0.000404
      dyz     :     0.025869
      dx2y2   :     0.025521
      dxy     :     0.029103
 30 H s       :     0.618502  s :     0.618502
      pz      :     0.147809  p :     0.337821
      px      :     0.118982
      py      :     0.071029
      dz2     :     0.030041  d :     0.088598
      dxz     :     0.025827
      dyz     :     0.017145
      dx2y2   :     0.008955
      dxy     :     0.006630
 31 O s       :     3.164986  s :     3.164986
      pz      :     1.609352  p :     4.424409
      px      :     1.490235
      py      :     1.324823
      dz2     :     0.024780  d :     0.107919
      dxz     :     0.007277
      dyz     :     0.012019
      dx2y2   :     0.035681
      dxy     :     0.028163
      f0      :     0.001842  f :     0.018165
      f+1     :     0.000972
      f-1     :     0.003152
      f+2     :     0.000921
      f-2     :     0.001200
      f+3     :     0.003640
      f-3     :     0.006438
 32 H s       :     0.615726  s :     0.615726
      pz      :     0.118154  p :     0.395833
      px      :     0.173475
      py      :     0.104203
      dz2     :     0.011813  d :     0.098032
      dxz     :     0.023291
      dyz     :     0.011436
      dx2y2   :     0.029899
      dxy     :     0.021594
 33 H s       :     0.632294  s :     0.632294
      pz      :     0.121812  p :     0.409966
      px      :     0.109290
      py      :     0.178863
      dz2     :     0.008823  d :     0.106416
      dxz     :     0.001874
      dyz     :     0.037319
      dx2y2   :     0.024044
      dxy     :     0.034356
 34 O s       :     3.187353  s :     3.187353
      pz      :     1.472477  p :     4.495613
      px      :     1.512484
      py      :     1.510652
      dz2     :     0.022883  d :     0.071759
      dxz     :     0.004889
      dyz     :     0.016538
      dx2y2   :     0.009383
      dxy     :     0.018066
      f0      :     0.002641  f :     0.017100
      f+1     :     0.002581
      f-1     :     0.004777
      f+2     :     0.001254
      f-2     :     0.000739
      f+3     :     0.001096
      f-3     :     0.004012
 35 H s       :     0.630404  s :     0.630404
      pz      :     0.100784  p :     0.417161
      px      :     0.184013
      py      :     0.132364
      dz2     :     0.008512  d :     0.108239
      dxz     :     0.021970
      dyz     :     0.011943
      dx2y2   :     0.038534
      dxy     :     0.027279
 36 H s       :     0.620955  s :     0.620955
      pz      :     0.168407  p :     0.375717
      px      :     0.095527
      py      :     0.111783
      dz2     :     0.035270  d :     0.100006
      dxz     :     0.024605
      dyz     :     0.026559
      dx2y2   :     0.006361
      dxy     :     0.007210
 37 O s       :     3.223501  s :     3.223501
      pz      :     1.561658  p :     4.534762
      px      :     1.652615
      py      :     1.320489
      dz2     :     0.008206  d :     0.071411
      dxz     :     0.007083
      dyz     :     0.033193
      dx2y2   :     0.017396
      dxy     :     0.005533
      f0      :     0.002461  f :     0.017103
      f+1     :     0.000929
      f-1     :     0.004018
      f+2     :     0.004370
      f-2     :     0.002743
      f+3     :     0.000837
      f-3     :     0.001744
 38 H s       :     0.606312  s :     0.606312
      pz      :     0.193284  p :     0.440900
      px      :     0.124861
      py      :     0.122756
      dz2     :     0.025158  d :     0.098011
      dxz     :     0.018959
      dyz     :     0.022170
      dx2y2   :     0.016445
      dxy     :     0.015279
 39 H s       :     0.620410  s :     0.620410
      pz      :     0.126766  p :     0.369756
      px      :     0.108103
      py      :     0.134887
      dz2     :     0.015685  d :     0.096217
      dxz     :     0.007772
      dyz     :     0.029093
      dx2y2   :     0.018243
      dxy     :     0.025424
 40 O s       :     3.256496  s :     3.256496
      pz      :     1.546020  p :     4.544170
      px      :     1.467298
      py      :     1.530852
      dz2     :     0.007902  d :     0.066708
      dxz     :     0.015457
      dyz     :     0.019567
      dx2y2   :     0.007510
      dxy     :     0.016272
      f0      :     0.002148  f :     0.015632
      f+1     :     0.001695
      f-1     :     0.002656
      f+2     :     0.002457
      f-2     :     0.003366
      f+3     :     0.001161
      f-3     :     0.002147
 41 H s       :     0.595330  s :     0.595330
      pz      :     0.131955  p :     0.313386
      px      :     0.075489
      py      :     0.105943
      dz2     :     0.020348  d :     0.077779
      dxz     :     0.014091
      dyz     :     0.020919
      dx2y2   :     0.012625
      dxy     :     0.009796
 42 H s       :     0.631551  s :     0.631551
      pz      :     0.114515  p :     0.379427
      px      :     0.153410
      py      :     0.111502
      dz2     :     0.010671  d :     0.098634
      dxz     :     0.025465
      dyz     :     0.010456
      dx2y2   :     0.028988
      dxy     :     0.023055
 43 O s       :     3.204748  s :     3.204748
      pz      :     1.351849  p :     4.482256
      px      :     1.495673
      py      :     1.634734
      dz2     :     0.028193  d :     0.071928
      dxz     :     0.015838
      dyz     :     0.006169
      dx2y2   :     0.009811
      dxy     :     0.011916
      f0      :     0.006928  f :     0.018956
      f+1     :     0.005234
      f-1     :     0.000613
      f+2     :     0.001465
      f-2     :     0.000946
      f+3     :     0.000953
      f-3     :     0.002816
 44 H s       :     0.619090  s :     0.619090
      pz      :     0.162563  p :     0.373792
      px      :     0.101141
      py      :     0.110088
      dz2     :     0.030786  d :     0.097487
      dxz     :     0.031837
      dyz     :     0.032330
      dx2y2   :     0.000989
      dxy     :     0.001544
 45 H s       :     0.632430  s :     0.632430
      pz      :     0.095198  p :     0.403238
      px      :     0.177373
      py      :     0.130667
      dz2     :     0.015921  d :     0.107567
      dxz     :     0.022811
      dyz     :     0.007239
      dx2y2   :     0.030471
      dxy     :     0.031125
 46 O s       :     3.199255  s :     3.199255
      pz      :     1.421342  p :     4.456615
      px      :     1.564698
      py      :     1.470575
      dz2     :     0.008059  d :     0.063772
      dxz     :     0.018128
      dyz     :     0.019990
      dx2y2   :     0.012108
      dxy     :     0.005486
      f0      :     0.002110  f :     0.016440
      f+1     :     0.002781
      f-1     :     0.001999
      f+2     :     0.004114
      f-2     :     0.001960
      f+3     :     0.001330
      f-3     :     0.002146
 47 H s       :     0.652113  s :     0.652113
      pz      :     0.160500  p :     0.438452
      px      :     0.152274
      py      :     0.125677
      dz2     :     0.036273  d :     0.117923
      dxz     :     0.026938
      dyz     :     0.027932
      dx2y2   :     0.013189
      dxy     :     0.013591
 48 H s       :     0.603371  s :     0.603371
      pz      :     0.087629  p :     0.337052
      px      :     0.092618
      py      :     0.156804
      dz2     :     0.015145  d :     0.086651
      dxz     :     0.006583
      dyz     :     0.021552
      dx2y2   :     0.021636
      dxy     :     0.021734
 49 O s       :     3.164008  s :     3.164008
      pz      :     1.615527  p :     4.425342
      px      :     1.525567
      py      :     1.284248
      dz2     :     0.007303  d :     0.064658
      dxz     :     0.003829
      dyz     :     0.010037
      dx2y2   :     0.007811
      dxy     :     0.035677
      f0      :     0.001820  f :     0.017825
      f+1     :     0.001096
      f-1     :     0.000674
      f+2     :     0.000690
      f-2     :     0.004115
      f+3     :     0.006048
      f-3     :     0.003382
 50 H s       :     0.625462  s :     0.625462
      pz      :     0.136319  p :     0.409075
      px      :     0.145152
      py      :     0.127604
      dz2     :     0.015386  d :     0.110054
      dxz     :     0.013622
      dyz     :     0.025487
      dx2y2   :     0.027928
      dxy     :     0.027631
 51 H s       :     0.641651  s :     0.641651
      pz      :     0.135787  p :     0.420634
      px      :     0.159433
      py      :     0.125413
      dz2     :     0.011144  d :     0.113711
      dxz     :     0.016987
      dyz     :     0.024259
      dx2y2   :     0.034617
      dxy     :     0.026704
 52 O s       :     3.216274  s :     3.216274
      pz      :     1.488386  p :     4.417945
      px      :     1.529039
      py      :     1.400519
      dz2     :     0.036029  d :     0.114914
      dxz     :     0.019062
      dyz     :     0.021310
      dx2y2   :     0.011578
      dxy     :     0.026934
      f0      :     0.003674  f :     0.022159
      f+1     :     0.003705
      f-1     :     0.004678
      f+2     :     0.002468
      f-2     :     0.002716
      f+3     :     0.003275
      f-3     :     0.001642
 53 H s       :     0.601731  s :     0.601731
      pz      :     0.163422  p :     0.354993
      px      :     0.109831
      py      :     0.081740
      dz2     :     0.026472  d :     0.087621
      dxz     :     0.024228
      dyz     :     0.015850
      dx2y2   :     0.011978
      dxy     :     0.009092
 54 H s       :     0.611945  s :     0.611945
      pz      :     0.096837  p :     0.352499
      px      :     0.102209
      py      :     0.153453
      dz2     :     0.008958  d :     0.093330
      dxz     :     0.006965
      dyz     :     0.024919
      dx2y2   :     0.028543
      dxy     :     0.023943
 55 O s       :     3.228820  s :     3.228820
      pz      :     1.424231  p :     4.475374
      px      :     1.451110
      py      :     1.600033
      dz2     :     0.036242  d :     0.080958
      dxz     :     0.007589
      dyz     :     0.007997
      dx2y2   :     0.014643
      dxy     :     0.014487
      f0      :     0.006089  f :     0.018212
      f+1     :     0.003789
      f-1     :     0.002165
      f+2     :     0.000343
      f-2     :     0.000925
      f+3     :     0.000632
      f-3     :     0.004268
 56 H s       :     0.621029  s :     0.621029
      pz      :     0.184812  p :     0.380137
      px      :     0.089464
      py      :     0.105861
      dz2     :     0.035066  d :     0.097215
      dxz     :     0.026742
      dyz     :     0.031595
      dx2y2   :     0.001764
      dxy     :     0.002048
 57 H s       :     0.619825  s :     0.619825
      pz      :     0.078667  p :     0.351514
      px      :     0.150596
      py      :     0.122252
      dz2     :     0.010217  d :     0.090826
      dxz     :     0.018899
      dyz     :     0.006149
      dx2y2   :     0.028760
      dxy     :     0.026801
 58 O s       :     3.231707  s :     3.231707
      pz      :     1.515763  p :     4.517869
      px      :     1.463573
      py      :     1.538533
      dz2     :     0.017029  d :     0.066454
      dxz     :     0.009707
      dyz     :     0.014655
      dx2y2   :     0.005643
      dxy     :     0.019421
      f0      :     0.002274  f :     0.016059
      f+1     :     0.003036
      f-1     :     0.003959
      f+2     :     0.000900
      f-2     :     0.001961
      f+3     :     0.000710
      f-3     :     0.003219
 59 H s       :     0.634576  s :     0.634576
      pz      :     0.170298  p :     0.384482
      px      :     0.097060
      py      :     0.117124
      dz2     :     0.032605  d :     0.099679
      dxz     :     0.021909
      dyz     :     0.025770
      dx2y2   :     0.010988
      dxy     :     0.008407
 60 H s       :     0.611536  s :     0.611536
      pz      :     0.090621  p :     0.383340
      px      :     0.173324
      py      :     0.119395
      dz2     :     0.007258  d :     0.084634
      dxz     :     0.018691
      dyz     :     0.009297
      dx2y2   :     0.027679
      dxy     :     0.021709
 61 O s       :     3.178440  s :     3.178440
      pz      :     1.600343  p :     4.458945
      px      :     1.540317
      py      :     1.318285
      dz2     :     0.006007  d :     0.059803
      dxz     :     0.007318
      dyz     :     0.010181
      dx2y2   :     0.019072
      dxy     :     0.017226
      f0      :     0.001639  f :     0.017209
      f+1     :     0.000760
      f-1     :     0.001177
      f+2     :     0.002928
      f-2     :     0.003764
      f+3     :     0.002790
      f-3     :     0.004150
 62 H s       :     0.644526  s :     0.644526
      pz      :     0.133091  p :     0.424018
      px      :     0.123944
      py      :     0.166983
      dz2     :     0.011215  d :     0.112064
      dxz     :     0.002522
      dyz     :     0.037887
      dx2y2   :     0.023477
      dxy     :     0.036963
 63 H s       :     0.618061  s :     0.618061
      pz      :     0.135285  p :     0.381752
      px      :     0.152925
      py      :     0.093542
      dz2     :     0.020361  d :     0.101470
      dxz     :     0.022083
      dyz     :     0.014075
      dx2y2   :     0.026542
      dxy     :     0.018408
 64 O s       :     3.170663  s :     3.170663
      pz      :     1.411017  p :     4.406377
      px      :     1.405375
      py      :     1.589985
      dz2     :     0.033036  d :     0.092580
      dxz     :     0.010207
      dyz     :     0.017404
      dx2y2   :     0.016203
      dxy     :     0.015731
      f0      :     0.005385  f :     0.020444
      f+1     :     0.003361
      f-1     :     0.003113
      f+2     :     0.001687
      f-2     :     0.001456
      f+3     :     0.003452
      f-3     :     0.001988
 65 H s       :     0.604698  s :     0.604698
      pz      :     0.236179  p :     0.446111
      px      :     0.086335
      py      :     0.123597
      dz2     :     0.034107  d :     0.096584
      dxz     :     0.025353
      dyz     :     0.030111
      dx2y2   :     0.003730
      dxy     :     0.003284
 66 H s       :     0.628911  s :     0.628911
      pz      :     0.095123  p :     0.396028
      px      :     0.181604
      py      :     0.119301
      dz2     :     0.011591  d :     0.107443
      dxz     :     0.029609
      dyz     :     0.002387
      dx2y2   :     0.028229
      dxy     :     0.035627
 67 O s       :     3.181436  s :     3.181436
      pz      :     1.488001  p :     4.514978
      px      :     1.565608
      py      :     1.461369
      dz2     :     0.007577  d :     0.069410
      dxz     :     0.016892
      dyz     :     0.020069
      dx2y2   :     0.016407
      dxy     :     0.008465
      f0      :     0.002390  f :     0.015150
      f+1     :     0.002254
      f-1     :     0.000927
      f+2     :     0.003340
      f-2     :     0.002451
      f+3     :     0.002087
      f-3     :     0.001700
 68 H s       :     0.638302  s :     0.638302
      pz      :     0.146929  p :     0.402390
      px      :     0.156264
      py      :     0.099198
      dz2     :     0.029487  d :     0.105152
      dxz     :     0.025465
      dyz     :     0.015707
      dx2y2   :     0.018087
      dxy     :     0.016405
 69 H s       :     0.624805  s :     0.624805
      pz      :     0.113097  p :     0.404332
      px      :     0.106681
      py      :     0.184555
      dz2     :     0.018822  d :     0.099038
      dxz     :     0.009866
      dyz     :     0.024384
      dx2y2   :     0.021955
      dxy     :     0.024010
 70 O s       :     3.168856  s :     3.168856
      pz      :     1.283027  p :     4.396093
      px      :     1.550138
      py      :     1.562929
      dz2     :     0.020095  d :     0.094366
      dxz     :     0.025440
      dyz     :     0.017581
      dx2y2   :     0.009055
      dxy     :     0.022195
      f0      :     0.002018  f :     0.020205
      f+1     :     0.004677
      f-1     :     0.004556
      f+2     :     0.000996
      f-2     :     0.004935
      f+3     :     0.002347
      f-3     :     0.000677
 71 H s       :     0.615333  s :     0.615333
      pz      :     0.135258  p :     0.364157
      px      :     0.112475
      py      :     0.116425
      dz2     :     0.026119  d :     0.096711
      dxz     :     0.029041
      dyz     :     0.028594
      dx2y2   :     0.007235
      dxy     :     0.005722
 72 H s       :     0.626628  s :     0.626628
      pz      :     0.113559  p :     0.395278
      px      :     0.152801
      py      :     0.128918
      dz2     :     0.025114  d :     0.106565
      dxz     :     0.023398
      dyz     :     0.020897
      dx2y2   :     0.019941
      dxy     :     0.017217
 73 O s       :     3.200617  s :     3.200617
      pz      :     1.610828  p :     4.455690
      px      :     1.441710
      py      :     1.403152
      dz2     :     0.013326  d :     0.084997
      dxz     :     0.012282
      dyz     :     0.016370
      dx2y2   :     0.031484
      dxy     :     0.011536
      f0      :     0.001698  f :     0.015669
      f+1     :     0.000448
      f-1     :     0.001313
      f+2     :     0.004578
      f-2     :     0.001731
      f+3     :     0.002923
      f-3     :     0.002976
 74 H s       :     0.627666  s :     0.627666
      pz      :     0.109498  p :     0.355595
      px      :     0.084065
      py      :     0.162032
      dz2     :     0.009629  d :     0.092556
      dxz     :     0.004036
      dyz     :     0.028671
      dx2y2   :     0.027393
      dxy     :     0.022827
 75 H s       :     0.629598  s :     0.629598
      pz      :     0.128953  p :     0.384406
      px      :     0.167035
      py      :     0.088418
      dz2     :     0.016146  d :     0.101777
      dxz     :     0.030260
      dyz     :     0.006372
      dx2y2   :     0.026697
      dxy     :     0.022302
 76 O s       :     3.206769  s :     3.206769
      pz      :     1.656718  p :     4.478006
      px      :     1.506528
      py      :     1.314760
      dz2     :     0.013839  d :     0.101775
      dxz     :     0.010422
      dyz     :     0.012949
      dx2y2   :     0.011068
      dxy     :     0.053497
      f0      :     0.001554  f :     0.019296
      f+1     :     0.001673
      f-1     :     0.001983
      f+2     :     0.000389
      f-2     :     0.002033
      f+3     :     0.006383
      f-3     :     0.005281
 77 H s       :     0.587968  s :     0.587968
      pz      :     0.105687  p :     0.433660
      px      :     0.170247
      py      :     0.157726
      dz2     :     0.007944  d :     0.091829
      dxz     :     0.016213
      dyz     :     0.015258
      dx2y2   :     0.028542
      dxy     :     0.023872
 78 H s       :     0.613175  s :     0.613175
      pz      :     0.129270  p :     0.463918
      px      :     0.170554
      py      :     0.164094
      dz2     :     0.010743  d :     0.102227
      dxz     :     0.011348
      dyz     :     0.025359
      dx2y2   :     0.026449
      dxy     :     0.028328
 79 O s       :     3.158874  s :     3.158874
      pz      :     1.538671  p :     4.468883
      px      :     1.499410
      py      :     1.430803
      dz2     :     0.004447  d :     0.069495
      dxz     :     0.016170
      dyz     :     0.023755
      dx2y2   :     0.004134
      dxy     :     0.020988
      f0      :     0.002477  f :     0.015801
      f+1     :     0.001353
      f-1     :     0.002812
      f+2     :     0.000924
      f-2     :     0.005168
      f+3     :     0.001058
      f-3     :     0.002009
 80 H s       :     0.634956  s :     0.634956
      pz      :     0.162801  p :     0.416154
      px      :     0.119752
      py      :     0.133602
      dz2     :     0.027995  d :     0.112543
      dxz     :     0.020242
      dyz     :     0.025250
      dx2y2   :     0.021889
      dxy     :     0.017167
 81 H s       :     0.623610  s :     0.623610
      pz      :     0.147293  p :     0.462379
      px      :     0.172599
      py      :     0.142487
      dz2     :     0.015123  d :     0.104850
      dxz     :     0.020067
      dyz     :     0.019322
      dx2y2   :     0.030899
      dxy     :     0.019439
 82 O s       :     3.186059  s :     3.186059
      pz      :     1.513057  p :     4.446846
      px      :     1.648209
      py      :     1.285580
      dz2     :     0.007462  d :     0.078721
      dxz     :     0.011396
      dyz     :     0.034899
      dx2y2   :     0.020340
      dxy     :     0.004623
      f0      :     0.002159  f :     0.016611
      f+1     :     0.000457
      f-1     :     0.004583
      f+2     :     0.004753
      f-2     :     0.001196
      f+3     :     0.001747
      f-3     :     0.001714
 83 H s       :     0.616367  s :     0.616367
      pz      :     0.150173  p :     0.364798
      px      :     0.111891
      py      :     0.102734
      dz2     :     0.025926  d :     0.096077
      dxz     :     0.018239
      dyz     :     0.023756
      dx2y2   :     0.011978
      dxy     :     0.016179
 84 H s       :     0.636814  s :     0.636814
      pz      :     0.118536  p :     0.390062
      px      :     0.122337
      py      :     0.149189
      dz2     :     0.011408  d :     0.103694
      dxz     :     0.004849
      dyz     :     0.032797
      dx2y2   :     0.021479
      dxy     :     0.033162
 85 O s       :     3.175529  s :     3.175529
      pz      :     1.514073  p :     4.459255
      px      :     1.517770
      py      :     1.427412
      dz2     :     0.003730  d :     0.099630
      dxz     :     0.023544
      dyz     :     0.027161
      dx2y2   :     0.011763
      dxy     :     0.033432
      f0      :     0.002441  f :     0.018637
      f+1     :     0.000589
      f-1     :     0.001534
      f+2     :     0.002116
      f-2     :     0.005369
      f+3     :     0.003823
      f-3     :     0.002765
 86 H s       :     0.604221  s :     0.604221
      pz      :     0.139485  p :     0.460382
      px      :     0.190869
      py      :     0.130028
      dz2     :     0.021789  d :     0.101287
      dxz     :     0.022828
      dyz     :     0.012734
      dx2y2   :     0.023318
      dxy     :     0.020619
 87 H s       :     0.627731  s :     0.627731
      pz      :     0.129151  p :     0.435243
      px      :     0.133744
      py      :     0.172348
      dz2     :     0.018781  d :     0.106600
      dxz     :     0.013907
      dyz     :     0.022537
      dx2y2   :     0.024908
      dxy     :     0.026468
 88 O s       :     3.185960  s :     3.185960
      pz      :     1.330869  p :     4.451344
      px      :     1.469757
      py      :     1.650718
      dz2     :     0.029551  d :     0.076386
      dxz     :     0.018355
      dyz     :     0.009311
      dx2y2   :     0.010475
      dxy     :     0.008693
      f0      :     0.007301  f :     0.017763
      f+1     :     0.003026
      f-1     :     0.000798
      f+2     :     0.002143
      f-2     :     0.001227
      f+3     :     0.001411
      f-3     :     0.001857
 89 H s       :     0.625541  s :     0.625541
      pz      :     0.161200  p :     0.363700
      px      :     0.092787
      py      :     0.109714
      dz2     :     0.031600  d :     0.096321
      dxz     :     0.030451
      dyz     :     0.032966
      dx2y2   :     0.000442
      dxy     :     0.000862
 90 H s       :     0.619594  s :     0.619594
      pz      :     0.091451  p :     0.396026
      px      :     0.180882
      py      :     0.123694
      dz2     :     0.017114  d :     0.106797
      dxz     :     0.023846
      dyz     :     0.006417
      dx2y2   :     0.027109
      dxy     :     0.032311
 91 O s       :     3.199307  s :     3.199307
      pz      :     1.406681  p :     4.405687
      px      :     1.442734
      py      :     1.556273
      dz2     :     0.046987  d :     0.123620
      dxz     :     0.018350
      dyz     :     0.012515
      dx2y2   :     0.005276
      dxy     :     0.040493
      f0      :     0.007233  f :     0.020786
      f+1     :     0.003197
      f-1     :     0.002310
      f+2     :     0.000240
      f-2     :     0.002185
      f+3     :     0.001294
      f-3     :     0.004326
 92 H s       :     0.581029  s :     0.581029
      pz      :     0.279255  p :     0.474012
      px      :     0.090845
      py      :     0.103912
      dz2     :     0.033970  d :     0.094422
      dxz     :     0.025708
      dyz     :     0.031323
      dx2y2   :     0.001498
      dxy     :     0.001922
 93 H s       :     0.628860  s :     0.628860
      pz      :     0.087473  p :     0.377095
      px      :     0.149941
      py      :     0.139681
      dz2     :     0.011191  d :     0.100889
      dxz     :     0.018215
      dyz     :     0.010400
      dx2y2   :     0.034072
      dxy     :     0.027011
 94 O s       :     3.198489  s :     3.198489
      pz      :     1.502501  p :     4.513621
      px      :     1.521123
      py      :     1.489996
      dz2     :     0.024920  d :     0.078673
      dxz     :     0.002926
      dyz     :     0.023187
      dx2y2   :     0.007822
      dxy     :     0.019818
      f0      :     0.001142  f :     0.015193
      f+1     :     0.002388
      f-1     :     0.004759
      f+2     :     0.001952
      f-2     :     0.000552
      f+3     :     0.000487
      f-3     :     0.003914
 95 H s       :     0.622604  s :     0.622604
      pz      :     0.090677  p :     0.370437
      px      :     0.155780
      py      :     0.123980
      dz2     :     0.008263  d :     0.097455
      dxz     :     0.018250
      dyz     :     0.011934
      dx2y2   :     0.033783
      dxy     :     0.025226
 96 H s       :     0.619742  s :     0.619742
      pz      :     0.168304  p :     0.395339
      px      :     0.089987
      py      :     0.137047
      dz2     :     0.032792  d :     0.097290
      dxz     :     0.019111
      dyz     :     0.024941
      dx2y2   :     0.010173
      dxy     :     0.010273
 97 O s       :     3.223193  s :     3.223193
      pz      :     1.604231  p :     4.488091
      px      :     1.440155
      py      :     1.443705
      dz2     :     0.010445  d :     0.087959
      dxz     :     0.015003
      dyz     :     0.016055
      dx2y2   :     0.037041
      dxy     :     0.009416
      f0      :     0.002222  f :     0.018617
      f+1     :     0.001434
      f-1     :     0.001009
      f+2     :     0.004362
      f-2     :     0.000156
      f+3     :     0.004934
      f-3     :     0.004500
 98 H s       :     0.606735  s :     0.606735
      pz      :     0.111955  p :     0.378059
      px      :     0.082607
      py      :     0.183497
      dz2     :     0.013907  d :     0.093874
      dxz     :     0.003926
      dyz     :     0.028426
      dx2y2   :     0.024430
      dxy     :     0.023184
 99 H s       :     0.617465  s :     0.617465
      pz      :     0.108252  p :     0.368908
      px      :     0.173850
      py      :     0.086807
      dz2     :     0.013057  d :     0.098024
      dxz     :     0.031185
      dyz     :     0.003037
      dx2y2   :     0.025177
      dxy     :     0.025568
100 O s       :     3.188845  s :     3.188845
      pz      :     1.479181  p :     4.490165
      px      :     1.379548
      py      :     1.631435
      dz2     :     0.019675  d :     0.096693
      dxz     :     0.030339
      dyz     :     0.014234
      dx2y2   :     0.019645
      dxy     :     0.012800
      f0      :     0.003198  f :     0.018115
      f+1     :     0.006591
      f-1     :     0.001075
      f+2     :     0.001933
      f-2     :     0.001307
      f+3     :     0.001186
      f-3     :     0.002826
101 H s       :     0.602237  s :     0.602237
      pz      :     0.192019  p :     0.405964
      px      :     0.110574
      py      :     0.103371
      dz2     :     0.030281  d :     0.090500
      dxz     :     0.021971
      dyz     :     0.022946
      dx2y2   :     0.007201
      dxy     :     0.008101
102 H s       :     0.591217  s :     0.591217
      pz      :     0.122578  p :     0.527136
      px      :     0.258558
      py      :     0.146001
      dz2     :     0.009965  d :     0.110625
      dxz     :     0.031265
      dyz     :     0.007139
      dx2y2   :     0.031480
      dxy     :     0.030776
103 O s       :     3.200635  s :     3.200635
      pz      :     1.466772  p :     4.470051
      px      :     1.628782
      py      :     1.374497
      dz2     :     0.020067  d :     0.092643
      dxz     :     0.014794
      dyz     :     0.021759
      dx2y2   :     0.029734
      dxy     :     0.006289
      f0      :     0.001731  f :     0.020107
      f+1     :     0.004516
      f-1     :     0.004331
      f+2     :     0.003170
      f-2     :     0.001182
      f+3     :     0.001594
      f-3     :     0.003582
104 H s       :     0.626619  s :     0.626619
      pz      :     0.163522  p :     0.387242
      px      :     0.135598
      py      :     0.088122
      dz2     :     0.035157  d :     0.103411
      dxz     :     0.028757
      dyz     :     0.021825
      dx2y2   :     0.010015
      dxy     :     0.007657
105 H s       :     0.604476  s :     0.604476
      pz      :     0.093294  p :     0.379824
      px      :     0.106460
      py      :     0.180070
      dz2     :     0.009809  d :     0.096683
      dxz     :     0.000765
      dyz     :     0.029182
      dx2y2   :     0.024912
      dxy     :     0.032015
106 O s       :     3.223193  s :     3.223193
      pz      :     1.484792  p :     4.470783
      px      :     1.344588
      py      :     1.641403
      dz2     :     0.019810  d :     0.094079
      dxz     :     0.028139
      dyz     :     0.014192
      dx2y2   :     0.012662
      dxy     :     0.019275
      f0      :     0.001311  f :     0.018787
      f+1     :     0.005950
      f-1     :     0.002402
      f+2     :     0.002416
      f-2     :     0.002443
      f+3     :     0.000660
      f-3     :     0.003606
107 H s       :     0.627669  s :     0.627669
      pz      :     0.148167  p :     0.344451
      px      :     0.094758
      py      :     0.101526
      dz2     :     0.027814  d :     0.090494
      dxz     :     0.022590
      dyz     :     0.018227
      dx2y2   :     0.009321
      dxy     :     0.012542
108 H s       :     0.608218  s :     0.608218
      pz      :     0.098675  p :     0.403609
      px      :     0.165426
      py      :     0.139507
      dz2     :     0.008282  d :     0.093940
      dxz     :     0.024538
      dyz     :     0.006424
      dx2y2   :     0.027574
      dxy     :     0.027123
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604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2037     6.0000    -0.2037     3.7469     3.7469    -0.0000
  1 H      0.8417     1.0000     0.1583     0.9704     0.9704    -0.0000
  2 H      0.8612     1.0000     0.1388     0.9972     0.9972    -0.0000
  3 C      6.1467     6.0000    -0.1467     3.6589     3.6589    -0.0000
  4 H      0.8847     1.0000     0.1153     1.0234     1.0234    -0.0000
  5 H      0.8170     1.0000     0.1830     1.0112     1.0112    -0.0000
  6 C      6.1716     6.0000    -0.1716     3.4849     3.4849    -0.0000
  7 H      0.7950     1.0000     0.2050     0.9072     0.9072    -0.0000
  8 H      0.8389     1.0000     0.1611     0.9483     0.9483    -0.0000
  9 C      6.3984     6.0000    -0.3984     3.5600     3.5600     0.0000
 10 H      0.8686     1.0000     0.1314     0.9923     0.9923     0.0000
 11 H      0.7970     1.0000     0.2030     0.9693     0.9693     0.0000
 12 O      8.4235     8.0000    -0.4235     1.9047     1.9047     0.0000
 13 H      0.7761     1.0000     0.2239     1.0032     1.0032     0.0000
 14 O      8.3868     8.0000    -0.3868     1.7909     1.7909    -0.0000
 15 H      0.8248     1.0000     0.1752     1.0431     1.0431     0.0000
 16 O      8.6671     8.0000    -0.6671     2.0656     2.0656     0.0000
 17 H      0.6800     1.0000     0.3200     0.9037     0.9037     0.0000
 18 H      0.6874     1.0000     0.3126     0.9521     0.9521     0.0000
 19 O      8.5014     8.0000    -0.5014     2.0240     2.0240     0.0000
 20 H      0.7601     1.0000     0.2399     0.9714     0.9714     0.0000
 21 H      0.7548     1.0000     0.2452     0.9632     0.9632    -0.0000
 22 O      8.5388     8.0000    -0.5388     1.9592     1.9592     0.0000
 23 H      0.7361     1.0000     0.2639     0.9648     0.9648     0.0000
 24 H      0.7177     1.0000     0.2823     0.9499     0.9499     0.0000
 25 O      8.5320     8.0000    -0.5320     1.9875     1.9875     0.0000
 26 H      0.7457     1.0000     0.2543     0.9976     0.9976     0.0000
 27 H      0.7486     1.0000     0.2514     1.0129     1.0129     0.0000
 28 O      8.5254     8.0000    -0.5254     2.0103     2.0103    -0.0000
 29 H      0.6748     1.0000     0.3252     0.9275     0.9275    -0.0000
 30 H      0.7729     1.0000     0.2271     0.9847     0.9847     0.0000
 31 O      8.5138     8.0000    -0.5138     2.0928     2.0928     0.0000
 32 H      0.7033     1.0000     0.2967     0.9310     0.9310     0.0000
 33 H      0.7745     1.0000     0.2255     0.9937     0.9937     0.0000
 34 O      8.5231     8.0000    -0.5231     1.9296     1.9296    -0.0000
 35 H      0.7411     1.0000     0.2589     0.9875     0.9875    -0.0000
 36 H      0.7246     1.0000     0.2754     0.9870     0.9870    -0.0000
 37 O      8.6504     8.0000    -0.6504     1.8836     1.8836    -0.0000
 38 H      0.6908     1.0000     0.3092     0.9840     0.9840     0.0000
 39 H      0.6807     1.0000     0.3193     0.9285     0.9285     0.0000
 40 O      8.6437     8.0000    -0.6437     1.8756     1.8756    -0.0000
 41 H      0.6047     1.0000     0.3953     0.8762     0.8762    -0.0000
 42 H      0.7366     1.0000     0.2634     0.9901     0.9901    -0.0000
 43 O      8.4170     8.0000    -0.4170     1.9522     1.9522    -0.0000
 44 H      0.7804     1.0000     0.2196     0.9900     0.9900     0.0000
 45 H      0.7971     1.0000     0.2029     1.0408     1.0408     0.0000
 46 O      8.5484     8.0000    -0.5484     1.9638     1.9638     0.0000
 47 H      0.7778     1.0000     0.2222     1.0153     1.0153     0.0000
 48 H      0.6582     1.0000     0.3418     0.9242     0.9242    -0.0000
 49 O      8.4452     8.0000    -0.4452     1.9865     1.9865     0.0000
 50 H      0.7271     1.0000     0.2729     0.9518     0.9518     0.0000
 51 H      0.8174     1.0000     0.1826     1.0207     1.0207    -0.0000
 52 O      8.5882     8.0000    -0.5882     1.8979     1.8979     0.0000
 53 H      0.7135     1.0000     0.2865     0.9605     0.9605    -0.0000
 54 H      0.6539     1.0000     0.3461     0.8941     0.8941    -0.0000
 55 O      8.5604     8.0000    -0.5604     1.9002     1.9002    -0.0000
 56 H      0.6908     1.0000     0.3092     0.9138     0.9138     0.0000
 57 H      0.7248     1.0000     0.2752     0.9591     0.9591    -0.0000
 58 O      8.5879     8.0000    -0.5879     1.8456     1.8456     0.0000
 59 H      0.7179     1.0000     0.2821     0.9517     0.9517    -0.0000
 60 H      0.6963     1.0000     0.3037     0.9321     0.9321     0.0000
 61 O      8.5037     8.0000    -0.5037     1.8958     1.8958    -0.0000
 62 H      0.8112     1.0000     0.1888     0.9980     0.9980     0.0000
 63 H      0.6972     1.0000     0.3028     0.9466     0.9466    -0.0000
 64 O      8.5654     8.0000    -0.5654     1.9372     1.9372     0.0000
 65 H      0.6916     1.0000     0.3084     0.9062     0.9062     0.0000
 66 H      0.7291     1.0000     0.2709     0.9448     0.9448    -0.0000
 67 O      8.5507     8.0000    -0.5507     1.8623     1.8623    -0.0000
 68 H      0.7405     1.0000     0.2595     0.9659     0.9659     0.0000
 69 H      0.7292     1.0000     0.2708     0.9538     0.9538     0.0000
 70 O      8.5315     8.0000    -0.5315     1.9438     1.9438    -0.0000
 71 H      0.6985     1.0000     0.3015     0.9297     0.9297     0.0000
 72 H      0.7288     1.0000     0.2712     0.9632     0.9632    -0.0000
 73 O      8.5160     8.0000    -0.5160     1.9402     1.9402    -0.0000
 74 H      0.7660     1.0000     0.2340     0.9771     0.9771     0.0000
 75 H      0.6931     1.0000     0.3069     0.9200     0.9200    -0.0000
 76 O      8.5844     8.0000    -0.5844     1.8280     1.8280    -0.0000
 77 H      0.7421     1.0000     0.2579     0.9537     0.9537    -0.0000
 78 H      0.7241     1.0000     0.2759     0.9363     0.9363    -0.0000
 79 O      8.5729     8.0000    -0.5729     1.8423     1.8423     0.0000
 80 H      0.7093     1.0000     0.2907     0.9347     0.9347    -0.0000
 81 H      0.7373     1.0000     0.2627     0.9592     0.9592     0.0000
 82 O      8.5499     8.0000    -0.5499     1.9339     1.9339     0.0000
 83 H      0.6916     1.0000     0.3084     0.9303     0.9303     0.0000
 84 H      0.7538     1.0000     0.2462     0.9761     0.9761     0.0000
 85 O      8.5676     8.0000    -0.5676     1.9491     1.9491     0.0000
 86 H      0.6945     1.0000     0.3055     0.9661     0.9661    -0.0000
 87 H      0.7535     1.0000     0.2465     0.9665     0.9665     0.0000
 88 O      8.5341     8.0000    -0.5341     1.9453     1.9453    -0.0000
 89 H      0.7687     1.0000     0.2313     1.0024     1.0024    -0.0000
 90 H      0.6753     1.0000     0.3247     0.9478     0.9478     0.0000
 91 O      8.6339     8.0000    -0.6339     1.9062     1.9062     0.0000
 92 H      0.6628     1.0000     0.3372     0.9088     0.9088    -0.0000
 93 H      0.7087     1.0000     0.2913     0.9275     0.9275     0.0000
 94 O      8.5537     8.0000    -0.5537     1.8504     1.8504     0.0000
 95 H      0.7059     1.0000     0.2941     0.9649     0.9649     0.0000
 96 H      0.7611     1.0000     0.2389     0.9991     0.9991     0.0000
 97 O      8.5875     8.0000    -0.5875     1.8688     1.8688     0.0000
 98 H      0.6924     1.0000     0.3076     0.9578     0.9578     0.0000
 99 H      0.6839     1.0000     0.3161     0.9207     0.9207     0.0000
100 O      8.6213     8.0000    -0.6213     1.8240     1.8240    -0.0000
101 H      0.7124     1.0000     0.2876     0.9590     0.9590     0.0000
102 H      0.7120     1.0000     0.2880     0.9527     0.9527    -0.0000
103 O      8.5057     8.0000    -0.5057     1.9802     1.9802     0.0000
104 H      0.7487     1.0000     0.2513     0.9822     0.9822     0.0000
105 H      0.7295     1.0000     0.2705     0.9481     0.9481     0.0000
106 O      8.5371     8.0000    -0.5371     1.9313     1.9313    -0.0000
107 H      0.7806     1.0000     0.2194     0.9856     0.9856    -0.0000
108 H      0.6835     1.0000     0.3165     0.9400     0.9400     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
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
219 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
220 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
221 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
222 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
223 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
224 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
225 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
226 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
227 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
228 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
229 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
230 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
231 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
232 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
233 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
234 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
235 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
236 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
237 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
238 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
239 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
240 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
241 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
242 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
243 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
244 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
245 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
246 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
247 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
248 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
249 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
250 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
251 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
252 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
253 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
254 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9952 B(  0-C ,  2-H ) :   1.0363 B(  0-C ,  3-C ) :   0.7713 
B(  0-C , 14-O ) :   0.7964 B(  3-C ,  4-H ) :   1.0264 B(  3-C ,  5-H ) :   0.9939 
B(  3-C ,  6-C ) :   0.8542 B(  3-C ,  9-C ) :   0.1056 B(  6-C ,  7-H ) :   0.9804 
B(  6-C ,  8-H ) :   1.0221 B(  6-C ,  9-C ) :   0.4804 B(  9-C , 10-H ) :   1.0664 
B(  9-C , 11-H ) :   1.0392 B(  9-C , 12-O ) :   0.8618 B( 12-O , 13-H ) :   0.9659 
B( 14-O , 15-H ) :   0.9746 B( 16-O , 17-H ) :   0.8832 B( 16-O , 18-H ) :   0.9188 
B( 19-O , 20-H ) :   0.9718 B( 19-O , 21-H ) :   0.9616 B( 22-O , 23-H ) :   0.9423 
B( 22-O , 24-H ) :   0.9255 B( 25-O , 26-H ) :   0.8946 B( 25-O , 27-H ) :   0.9362 
B( 28-O , 29-H ) :   0.8888 B( 28-O , 30-H ) :   0.9606 B( 31-O , 32-H ) :   0.9282 
B( 31-O , 33-H ) :   0.9774 B( 34-O , 35-H ) :   0.9217 B( 34-O , 36-H ) :   0.9760 
B( 37-O , 38-H ) :   0.9108 B( 37-O , 39-H ) :   0.9252 B( 40-O , 41-H ) :   0.8680 
B( 40-O , 42-H ) :   0.9755 B( 43-O , 44-H ) :   0.9439 B( 43-O , 45-H ) :   1.0169 
B( 46-O , 47-H ) :   1.0094 B( 46-O , 48-H ) :   0.9185 B( 49-O , 50-H ) :   0.9538 
B( 49-O , 51-H ) :   1.0066 B( 52-O , 53-H ) :   0.9011 B( 52-O , 54-H ) :   0.8848 
B( 55-O , 56-H ) :   0.8849 B( 55-O , 57-H ) :   0.9431 B( 58-O , 59-H ) :   0.9354 
B( 58-O , 60-H ) :   0.8797 B( 61-O , 62-H ) :   0.9539 B( 61-O , 63-H ) :   0.9389 
B( 64-O , 65-H ) :   0.8962 B( 64-O , 66-H ) :   0.9441 B( 67-O , 68-H ) :   0.9381 
B( 67-O , 69-H ) :   0.9069 B( 70-O , 71-H ) :   0.9251 B( 70-O , 72-H ) :   0.9534 
B( 73-O , 74-H ) :   0.9560 B( 73-O , 75-H ) :   0.9225 B( 76-O , 77-H ) :   0.8925 
B( 76-O , 78-H ) :   0.8911 B( 79-O , 80-H ) :   0.9223 B( 79-O , 81-H ) :   0.8879 
B( 82-O , 83-H ) :   0.9344 B( 82-O , 84-H ) :   0.9677 B( 85-O , 86-H ) :   0.9360 
B( 85-O , 87-H ) :   0.9261 B( 88-O , 89-H ) :   0.9925 B( 88-O , 90-H ) :   0.9395 
B( 91-O , 92-H ) :   0.8149 B( 91-O , 93-H ) :   0.9289 B( 94-O , 95-H ) :   0.9490 
B( 94-O , 96-H ) :   0.9231 B( 97-O , 98-H ) :   0.8962 B( 97-O , 99-H ) :   0.9021 
B(100-O ,101-H ) :   0.9086 B(100-O ,102-H ) :   0.8874 B(103-O ,104-H ) :   0.9838 
B(103-O ,105-H ) :   0.9362 B(106-O ,107-H ) :   0.9727 B(106-O ,108-H ) :   0.8658 


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

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

Total SCF time: 0 days 0 hours 11 min 15 sec 

Total time                  ....     675.448 sec
Sum of individual times     ....     656.772 sec  ( 97.2%)

Fock matrix formation       ....     586.254 sec  ( 86.8%)
  Split-RI-J                ....      46.755 sec  (  8.0% of F)
  Chain of spheres X        ....     499.116 sec  ( 85.1% of F)
  XC integration            ....      32.292 sec  (  5.5% of F)
    Basis function eval.    ....       5.844 sec  ( 18.1% of XC)
    Density eval.           ....      14.023 sec  ( 43.4% of XC)
    XC-Functional eval.     ....       0.295 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.339 sec  ( 25.8% of XC)
Diagonalization             ....      11.504 sec  (  1.7%)
Density matrix formation    ....       2.022 sec  (  0.3%)
Population analysis         ....       3.736 sec  (  0.6%)
Initial guess               ....       6.022 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.084 sec  (  1.8%)
SOSCF solution              ....      11.846 sec  (  1.8%)
Grid generation             ....      23.303 sec  (  3.4%)

Maximum memory used throughout the entire SCF-calculation: 1148.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2840.353636451645
-------------------------   --------------------



           ************************************************************
           *        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                  ...  610
Basis set dimensions             ... 2710
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 24.1 sec)
RI-J gradient            (SHARK) ... done ( 10.9 sec)
COSX-gradient                    ... done (131.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1503 FIXED CARTESIAN COORDINATES
   1   C   :   -0.025489977   -0.025512275   -0.057402540
   2   H   :   -0.005420596    0.016940056    0.023667078
   3   H   :    0.014538306    0.008253237    0.012429790
   4   C   :    0.003308007    0.011262010    0.004105558
   5   H   :   -0.002217560    0.004662146    0.011461604
   6   H   :    0.009551436    0.016682141    0.004778288
   7   C   :   -0.009433080   -0.023745409    0.000957566
   8   H   :    0.004934139    0.003447926   -0.009191579
   9   H   :    0.016029570   -0.013090732    0.006391267
  10   C   :    0.010588541    0.036589664    0.002656843
  11   H   :   -0.025264604   -0.009111518   -0.005119493
  12   H   :    0.007365897   -0.004345260   -0.007816398
  13   O   :   -0.005502085   -0.009231280    0.024048640
  14   H   :    0.009504453   -0.009556847   -0.024933100
  15   O   :    0.011375250    0.011493406   -0.003486265
  16   H   :    0.006766997   -0.018710232    0.015056199
  17   O   :   -0.011777916    0.036637468    0.023418917
  18   H   :    0.013632713   -0.015554955   -0.003133253
  19   H   :   -0.010143138   -0.020702766   -0.020540249
  20   O   :   -0.004845217    0.007289047   -0.013920037
  21   H   :   -0.002924369   -0.009421187    0.012294865
  22   H   :    0.008182447    0.001140684    0.004402895
  23   O   :    0.041014316   -0.000265355    0.008620740
  24   H   :   -0.026116064   -0.001178181    0.016119283
  25   H   :   -0.012458920   -0.001106150   -0.016890264
  26   O   :    0.010916423    0.005330131   -0.002484879
  27   H   :   -0.011091922   -0.005859309   -0.004036755
  28   H   :   -0.000954299    0.003051657    0.003358850
  29   O   :    0.013825087   -0.016223934    0.033156226
  30   H   :    0.003018182    0.023054805    0.003777803
  31   H   :   -0.017543905   -0.010221039   -0.029391990
  32   O   :   -0.010022237    0.023858773   -0.003892650
  33   H   :   -0.000849151   -0.001343891    0.004293442
  34   H   :    0.010877744   -0.020229732   -0.000477980
  35   O   :   -0.032901788   -0.007638444   -0.003628802
  36   H   :    0.024100699    0.012118682   -0.000761350
  37   H   :   -0.001479011   -0.007297386    0.006974211
  38   O   :    0.008711098    0.020022209    0.005255322
  39   H   :    0.003001166   -0.009173486   -0.001482018
  40   H   :    0.000911281    0.001310045    0.000865345
  41   O   :   -0.029866925    0.030914942   -0.037847976
  42   H   :    0.019533758   -0.029655358    0.024588059
  43   H   :   -0.001054040   -0.003191677    0.004570231
  44   O   :   -0.011971956   -0.002761233   -0.015490009
  45   H   :   -0.017921593   -0.006420273    0.004816562
  46   H   :    0.018060638    0.012277195    0.021914158
  47   O   :   -0.045540530    0.013992994    0.068418037
  48   H   :    0.044447407    0.007937802   -0.055692551
  49   H   :    0.002527694   -0.021805969   -0.002119647
  50   O   :    0.043287287    0.006534430   -0.017924031
  51   H   :   -0.018848993    0.049529390    0.009342089
  52   H   :   -0.024701193   -0.047702666    0.004534974
  53   O   :    0.015280827    0.015316651   -0.025122543
  54   H   :   -0.016855885    0.008819734    0.019253014
  55   H   :   -0.002387858   -0.010880369   -0.004223271
  56   O   :   -0.019619930    0.013062405    0.003837436
  57   H   :   -0.005164925   -0.001334306   -0.007007233
  58   H   :    0.016920758   -0.010955661    0.002071641
  59   O   :    0.028071981   -0.022840165   -0.001971387
  60   H   :   -0.000300101    0.004788342   -0.004811029
  61   H   :   -0.029859953    0.021865297    0.002000399
  62   O   :   -0.012764063    0.042692362    0.012119709
  63   H   :    0.002386169   -0.045031950   -0.007397890
  64   H   :    0.012581293    0.017038414   -0.008302574
  65   O   :   -0.023102028    0.006430529   -0.005424593
  66   H   :    0.000523120   -0.000432354    0.004173065
  67   H   :    0.034216135   -0.002312247    0.003316513
  68   O   :   -0.031885117   -0.011266100    0.022692558
  69   H   :    0.018846752    0.005596574   -0.008586821
  70   H   :    0.009109376    0.002502259   -0.007923247
  71   O   :   -0.009165357   -0.002067618    0.026229716
  72   H   :    0.002529203   -0.004371825    0.002894734
  73   H   :    0.023803903    0.005664088   -0.030328776
  74   O   :    0.017176554   -0.010710102    0.003864161
  75   H   :   -0.012143729    0.018376505   -0.009076695
  76   H   :   -0.012058185   -0.007161204    0.002662593
  77   O   :    0.006911136    0.012133812   -0.004024283
  78   H   :   -0.021472032   -0.005752863   -0.003039852
  79   H   :    0.003679717   -0.009505184    0.005721801
  80   O   :   -0.003018944   -0.019843174   -0.055738742
  81   H   :   -0.018625895    0.042593440    0.040242990
  82   H   :    0.016119624   -0.012362800    0.016225053
  83   O   :    0.000716048    0.019849408   -0.004899777
  84   H   :    0.002352694    0.000659764   -0.000706696
  85   H   :    0.000182688   -0.014129651    0.012324197
  86   O   :   -0.017334386    0.011565214    0.005124241
  87   H   :    0.007858973    0.013656410   -0.007141211
  88   H   :    0.007735465   -0.023952377    0.014239301
  89   O   :    0.023225675   -0.014627432    0.011126657
  90   H   :    0.006060963    0.002935546   -0.005900545
  91   H   :   -0.042066589    0.003432816   -0.018865666
  92   O   :    0.001253101   -0.001315998    0.012207067
  93   H   :    0.001104627   -0.003991606   -0.013894574
  94   H   :    0.010145946    0.000929214   -0.005446413
  95   O   :   -0.016608466   -0.006663673    0.008003490
  96   H   :   -0.002002723    0.002105951   -0.013979477
  97   H   :    0.014420616   -0.001632272    0.004877044
  98   O   :   -0.002715663   -0.010152985   -0.001787452
  99   H   :    0.004154047    0.013180468   -0.009898349
 100   H   :    0.005315853    0.002870851   -0.003302206
 101   O   :   -0.050923791   -0.031957767   -0.011092205
 102   H   :    0.004557760    0.006028887    0.019721951
 103   H   :    0.031316120    0.011233740   -0.005750077
 104   O   :   -0.002665608   -0.015346347    0.001693027
 105   H   :    0.003290380    0.012790604    0.013379037
 106   H   :   -0.008646115    0.011436937   -0.010232566
 107   O   :    0.003819389   -0.004831316   -0.017472999
 108   H   :   -0.022242176   -0.000917350    0.021802700
 109   H   :    0.013897911   -0.003730208   -0.009993802
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 390   Q   :   -0.303476044    0.006795060    0.069422910
 391   Q   :    0.136838244   -0.107039237   -0.269770973
 392   Q   :    0.235450628    0.167108025    0.022683400
 393   Q   :   -0.099223866   -0.167713672    0.249600854
 394   Q   :   -0.142868353    0.010270926   -0.266689921
 395   Q   :    0.025140165    0.090201123    0.260920337
 396   Q   :   -0.029947923    0.120663186   -0.228235558
 397   Q   :    0.007948280   -0.218048179   -0.036039090
 398   Q   :   -0.214949181   -0.028312703   -0.165479360
 399   Q   :    0.120038109   -0.187502880    0.137220519
 400   Q   :    0.099267479    0.211377940    0.023665906
 401   Q   :   -0.111229502    0.243879419    0.143947767
 402   Q   :   -0.099676230   -0.229729025    0.019759037
 403   Q   :    0.215625531    0.002167303   -0.160617820
 404   Q   :   -0.130144093   -0.093854041   -0.254568387
 405   Q   :    0.258624061   -0.109637854    0.087242909
 406   Q   :   -0.120625983    0.204808035    0.165715836
 407   Q   :   -0.175649153   -0.145083736    0.114051366
 408   Q   :    0.088862157   -0.014585121   -0.303263478
 409   Q   :    0.101738135    0.170635487    0.178108072
 410   Q   :   -0.231616702    0.009657992    0.027005942
 411   Q   :    0.197727205   -0.148206098    0.101855320
 412   Q   :    0.050684357    0.139817940   -0.123104320
 413   Q   :   -0.151528648   -0.172760519   -0.258067645
 414   Q   :   -0.155929905    0.017291622    0.243137894
 415   Q   :    0.311680711    0.165366178    0.011454645
 416   Q   :   -0.200401124   -0.207073285    0.019787375
 417   Q   :    0.004994081    0.215369720   -0.226903310
 418   Q   :    0.203291447   -0.005079133    0.209524113
 419   Q   :    0.019160959   -0.116310401   -0.275588614
 420   Q   :    0.180254230    0.225032439    0.073023648
 421   Q   :   -0.200041518   -0.111933248    0.199081291
 422   Q   :    0.052488297   -0.113053144    0.196116962
 423   Q   :    0.091127720    0.271839813   -0.069371497
 424   Q   :   -0.152355082   -0.144379500   -0.134042954
 425   Q   :    0.259286707   -0.033113573    0.125106196
 426   Q   :   -0.153823167   -0.198255628   -0.110029894
 427   Q   :   -0.084832466    0.216275854   -0.008156208
 428   Q   :   -0.181159587    0.061249675   -0.165141925
 429   Q   :   -0.017017017    0.020932050    0.289834989
 430   Q   :    0.203149947   -0.074481424   -0.115115503
 431   Q   :    0.192380557    0.149712363    0.099345982
 432   Q   :   -0.235331154    0.063757263   -0.142983917
 433   Q   :    0.042788476   -0.214097746    0.045252034
 434   Q   :    0.161961150   -0.195959742    0.105043738
 435   Q   :   -0.090784399    0.228347413    0.137215618
 436   Q   :   -0.072541717   -0.032374413   -0.247395758
 437   Q   :   -0.204530701    0.153217852    0.105368785
 438   Q   :    0.019759941   -0.034715958   -0.311934466
 439   Q   :    0.185372079   -0.121236543    0.207663844
 440   Q   :    0.064952772    0.258178554    0.126877301
 441   Q   :   -0.022751034   -0.228570032    0.141290217
 442   Q   :   -0.043977687   -0.011460923   -0.258592999
 443   Q   :   -0.308851034    0.005577404    0.013988976
 444   Q   :    0.163434108    0.230737707   -0.058169244
 445   Q   :    0.136819873   -0.240693372    0.043729899
 446   Q   :    0.073348425    0.057707234    0.253484247
 447   Q   :    0.066501512   -0.266044226   -0.152124364
 448   Q   :   -0.134529436    0.202894428   -0.098979387
 449   Q   :    0.172072693    0.012185488    0.245660740
 450   Q   :    0.053552145   -0.197737767   -0.190044328
 451   Q   :   -0.217153798    0.185025033   -0.047474002
 452   Q   :    0.030113986    0.042676055    0.295844322
 453   Q   :    0.097530609   -0.149439086   -0.177960381
 454   Q   :   -0.133881384    0.119225957   -0.112697900
 455   Q   :    0.074654922   -0.082745738    0.240204181
 456   Q   :   -0.101251611   -0.180753510   -0.198648613
 457   Q   :    0.020982953    0.253217611   -0.051478185
 458   Q   :    0.035810451    0.049433794    0.257375639
 459   Q   :    0.123699748   -0.187714342   -0.142071891
 460   Q   :   -0.146511537    0.124742354   -0.123731460
 461   Q   :   -0.101480339    0.210156384    0.156229977
 462   Q   :   -0.056929085   -0.275159803    0.090758242
 463   Q   :    0.166907228    0.063269928   -0.245652967
 464   Q   :   -0.168876720    0.111717856   -0.173864769
 465   Q   :    0.016150207   -0.249707068    0.065326307
 466   Q   :    0.136346226    0.133527430    0.109654727
 467   Q   :   -0.224777341   -0.102365762    0.104493499
 468   Q   :    0.130738318   -0.115402172   -0.258181600
 469   Q   :    0.105390239    0.206949402    0.150765116
 470   Q   :   -0.259306200   -0.114006902    0.043218670
 471   Q   :    0.144153826    0.011668171   -0.227671466
 472   Q   :    0.107329795    0.102356625    0.179121833
 473   Q   :    0.149313833    0.105552779    0.208628979
 474   Q   :   -0.125306663    0.168490481   -0.222314650
 475   Q   :   -0.025380368   -0.270611518    0.012164998
 476   Q   :   -0.074719545   -0.272666248    0.001209516
 477   Q   :    0.172564711    0.130128063   -0.177038451
 478   Q   :   -0.092004302    0.138009981    0.185680198
 479   Q   :    0.150477377   -0.133750435   -0.227925861
 480   Q   :   -0.026568176   -0.088830529    0.274398067
 481   Q   :   -0.127488216    0.215872071   -0.049777784
 482   Q   :   -0.011897409   -0.264512491    0.036667014
 483   Q   :   -0.075267742    0.194201682    0.187097805
 484   Q   :    0.092214556    0.077757045   -0.211443574
 485   Q   :    0.149001682    0.239817990   -0.063459647
 486   Q   :    0.117447805   -0.227163862    0.134862633
 487   Q   :   -0.266435825   -0.016183125   -0.061165473
 488   Q   :    0.224032595   -0.041106722   -0.174741362
 489   Q   :   -0.090568436   -0.237250489    0.163473294
 490   Q   :   -0.138059106    0.268541944    0.005271109
 491   Q   :    0.298861684   -0.023081031    0.099977076
 492   Q   :   -0.084717144    0.026609356   -0.306946347
 493   Q   :   -0.216066602   -0.000847534    0.200781554
 494   Q   :    0.092259965    0.019682584    0.270608728
 495   Q   :    0.157500769   -0.054548936   -0.228059449
 496   Q   :   -0.251696259    0.043550738   -0.038991427
 497   Q   :   -0.208852293    0.134995788    0.005111136
 498   Q   :    0.066476358   -0.248711660    0.113485519
 499   Q   :    0.145469502    0.107478961   -0.112581519
 500   Q   :   -0.204139613    0.154996430   -0.056304697
 501   Q   :    0.285995781    0.012045596   -0.068451274
 502   Q   :   -0.072172371   -0.165657068    0.120462590
 503   Q   :   -0.074335384   -0.256909339    0.063239837
 504   Q   :   -0.180294445    0.196832661   -0.137303233
 505   Q   :    0.259026824    0.068685763    0.071996187
 506   Q   :   -0.205501063    0.202893293    0.011103734
 507   Q   :    0.079277490   -0.141582760   -0.203848943
 508   Q   :    0.110034938   -0.052539772    0.197746057
 509   Q   :   -0.285696551   -0.037196344    0.101393324
 510   Q   :    0.213715445    0.049385510    0.185972123
 511   Q   :    0.064747512   -0.008964069   -0.286949428
 512   Q   :    0.247888713    0.136362385    0.034786604
 513   Q   :   -0.226346681    0.015179947    0.194183440
 514   Q   :   -0.011867048   -0.151326407   -0.234285240
 515   Q   :    0.175785432    0.138668246   -0.129668978
 516   Q   :   -0.219753467   -0.135642878   -0.104334593
 517   Q   :    0.045188015   -0.008342437    0.229728288
 518   Q   :   -0.173612871    0.173652676   -0.071913799
 519   Q   :    0.245896562    0.035435436    0.027525912
 520   Q   :   -0.081443811   -0.226702853    0.047069192
 521   Q   :   -0.201873472   -0.150689882    0.061812672
 522   Q   :    0.005091189    0.256128348   -0.028865838
 523   Q   :    0.193846155   -0.102728927   -0.044725978
 524   Q   :   -0.013368045    0.088862863    0.249140329
 525   Q   :   -0.164919112    0.063890002   -0.177467670
 526   Q   :    0.185767200   -0.143247183   -0.051540235
 527   Q   :   -0.139571487   -0.251929898    0.037754946
 528   Q   :    0.164398188    0.054794249   -0.176811690
 529   Q   :   -0.028349037    0.185017131    0.140299657
 530   Q   :    0.233884064   -0.127247069   -0.067248473
 531   Q   :   -0.118583142    0.053599130    0.257354237
 532   Q   :   -0.111671194    0.075163519   -0.197689822
 533   Q   :   -0.066705459    0.278165221   -0.067961036
 534   Q   :   -0.226096139   -0.193695466    0.013318558
 535   Q   :    0.292279744   -0.084587598    0.052971875
 536   Q   :    0.123659291   -0.258443464    0.099637009
 537   Q   :   -0.295540133    0.062104847    0.016231194
 538   Q   :    0.159898580    0.193583453   -0.106830372
 539   Q   :    0.173816350    0.027374834    0.198869781
 540   Q   :    0.038437973   -0.053339215   -0.285278592
 541   Q   :   -0.218334557    0.023966133    0.079955449
 542   Q   :    0.171283564   -0.239477667    0.044839942
 543   Q   :    0.046131011    0.189443193   -0.238573943
 544   Q   :   -0.216728892    0.047901333    0.191490553
 545   Q   :   -0.027419593    0.221055564    0.131447862
 546   Q   :   -0.193962083   -0.187436019   -0.114591091
 547   Q   :    0.228076922   -0.030791787   -0.023685887
 548   Q   :   -0.091689582   -0.184763931    0.174951029
 549   Q   :    0.008974095    0.269744628    0.011590359
 550   Q   :    0.080287215   -0.077951903   -0.185486841
 551   Q   :   -0.157479046    0.084543263    0.238512013
 552   Q   :    0.186196848    0.141813228   -0.158403793
 553   Q   :   -0.038062993   -0.234885506   -0.076843003
 554   Q   :    0.040881769   -0.279643595    0.013982414
 555   Q   :   -0.103698771    0.148524539   -0.214065961
 556   Q   :    0.073296341    0.129186902    0.202144889
 557   Q   :   -0.176971847   -0.236478139    0.001717118
 558   Q   :    0.247556301    0.000369547    0.118615243
 559   Q   :   -0.071864331    0.231957411   -0.107979377
 560   Q   :   -0.099585986    0.232962141    0.035220579
 561   Q   :   -0.160388796   -0.263999262   -0.012944907
 562   Q   :    0.249428097    0.023865820   -0.025361740
 563   Q   :    0.185669430   -0.150325721    0.129620899
 564   Q   :    0.007893535    0.123793492   -0.272839572
 565   Q   :   -0.186672920    0.020049397    0.135359923
 566   Q   :    0.263180098   -0.058068256    0.044300133
 567   Q   :   -0.073786637    0.246462073   -0.199000017
 568   Q   :   -0.189235333   -0.187151549    0.149580317
 569   Q   :    0.101540717   -0.257051732   -0.100040063
 570   Q   :   -0.221647632    0.162011531   -0.138816223
 571   Q   :    0.120560756    0.089212129    0.246650595
 572   Q   :    0.241604955    0.110802441    0.141674984
 573   Q   :   -0.205153072   -0.153325037    0.149549307
 574   Q   :   -0.033165419    0.043211239   -0.285973946
 575   Q   :    0.083403889    0.194609253   -0.164122092
 576   Q   :   -0.007304392    0.027094868    0.281610461
 577   Q   :   -0.082821160   -0.225284059   -0.115598442
 578   Q   :   -0.160731703   -0.178915291    0.073085187
 579   Q   :    0.211190788   -0.016265105   -0.150549848
 580   Q   :   -0.045691632    0.197813979    0.087852970
 581   Q   :    0.218138633   -0.062883279    0.067510833
 582   Q   :   -0.195282397    0.107092630    0.135936380
 583   Q   :   -0.019738822   -0.039601760   -0.200131515
 584   Q   :   -0.236508842   -0.119168822    0.068564152
 585   Q   :    0.069859864    0.077936686   -0.234406598
 586   Q   :    0.168157804    0.041057546    0.166095586
 587   Q   :   -0.227664745   -0.029892425   -0.128759255
 588   Q   :    0.082380657    0.170341974    0.188732499
 589   Q   :    0.155890099   -0.132067029   -0.052956681
 590   Q   :    0.085438210   -0.026934379    0.240750647
 591   Q   :   -0.267687997    0.069436459   -0.068040324
 592   Q   :    0.175682625   -0.028302121   -0.172192573
 593   Q   :   -0.016949810    0.275362462   -0.091545084
 594   Q   :   -0.219028020   -0.135383160    0.116961471
 595   Q   :    0.225906200   -0.138669791   -0.039876470
 596   Q   :    0.202341177    0.123809462    0.140598023
 597   Q   :   -0.000420105   -0.053471559   -0.256899880
 598   Q   :   -0.204844860   -0.059851009    0.127294036
 599   Q   :    0.318873285   -0.051415712    0.020338869
 600   Q   :   -0.105046786    0.267553254   -0.065726167
 601   Q   :   -0.201670689   -0.213781231    0.039134808
 602   Q   :   -0.205420648    0.046529152    0.173312907
 603   Q   :    0.247539927    0.140160125   -0.001067360
 604   Q   :   -0.042126664   -0.178781481   -0.164858590
 605   Q   :   -0.098633151    0.172845488    0.251270441
 606   Q   :    0.291848149    0.071181562   -0.117924168
 607   Q   :   -0.199333675   -0.245682988   -0.135136963
 608   Q   :   -0.217954778   -0.057011417    0.068787918
 609   Q   :    0.149876143   -0.041752416   -0.216644495
 610   Q   :    0.067279277    0.095105162    0.139445819

Difference to translation invariance:
           :    0.0000707092    0.0004390362    0.0003773330

Difference to rotation invariance:
           :    0.0016219051   -0.0092558879    0.0082828267

Norm of the cartesian gradient     ...    6.1838188737
RMS gradient                       ...    0.1445543668
MAX gradient                       ...    0.3325794354

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

Total SCF gradient time            ...      207.495 sec

One electron gradient       ....      24.106 sec  ( 11.6%)
RI-J Coulomb gradient       ....      10.903 sec  (  5.3%)
COSX gradient               ....     131.910 sec  ( 63.6%)
XC gradient                 ....      16.127 sec  (  7.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 838.8 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                                         ... final057.orca.gbw
Electron density                                ... final057.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.011607, 21.009356 19.650101)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.98851       0.92465       1.15506
Nuclear contribution   :    -13.55953      -9.73886       0.97167
                        -----------------------------------------
Total Dipole Moment    :    -14.54804      -8.81421       2.12674
                        -----------------------------------------
Magnitude (a.u.)       :     17.14231
Magnitude (Debye)      :     43.57229



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001840     0.001403     0.001130 
Rotational constants in MHz :    55.148352    42.067233    33.885060 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     4.532880     6.470448    15.213321 
x,y,z [Debye]:    11.521665    16.446573    38.669188 

 

Timings for individual modules:

Sum of individual times         ...      904.589 sec (=  15.076 min)
GTO integral calculation        ...       13.204 sec (=   0.220 min)   1.5 %
SCF iterations                  ...      679.726 sec (=  11.329 min)  75.1 %
SCF Gradient evaluation         ...      211.659 sec (=   3.528 min)  23.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 12 seconds 702 msec
