
                                 *****************
                                 * 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 = final081.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  9.58  9.99  10.7  #1
| 28>   H  9.53  9.72  11.8  #2
| 29>   H  9.53  9.1  10.13  #3
| 30>   C  10.87  10.73  10.21  #4
| 31>   H  11.67  10.05  10.47  #5
| 32>   H  10.94  10.78  9.1  #6
| 33>   C  11.18  12.1  10.82  #7
| 34>   H  10.26  12.59  11.21  #8
| 35>   H  11.74  12.7  10.1  #9
| 36>   C  12.07  11.83  12.02  #10
| 37>   H  11.6  11.14  12.74  #11
| 38>   H  12.25  12.73  12.67  #12
| 39>   O  13.42  11.39  11.78  #13
| 40>   H  13.92  11.45  12.62  #14
| 41>   O  8.47  10.68  10.27  #15
| 42>   H  7.91  10.87  10.98  #16
| 43>   O  10.38  9.82  6.59  #17
| 44>   H  10.99  10.43  6.17  #18
| 45>   H  11.09  9.43  7.09  #19
| 46>   O  6.84  12.24  13.4  #20
| 47>   H  6.44  11.7  12.69  #21
| 48>   H  6.43  13.09  13.2  #22
| 49>   O  7.83  13  8.74  #23
| 50>   H  8.37  12.32  9.25  #24
| 51>   H  6.98  12.65  8.56  #25
| 52>   O  8.37  14.87  10.89  #26
| 53>   H  8.04  14.12  10.29  #27
| 54>   H  8.57  15.57  10.2  #28
| 55>   O  15.07  12.03  13.71  #29
| 56>   H  15.49  11.5  14.34  #30
| 57>   H  14.34  12.33  14.18  #31
| 58>   O  11.88  7.96  14.76  #32
| 59>   H  11.65  8.9  14.73  #33
| 60>   H  12.11  7.7  13.89  #34
| 61>   O  9.49  13.61  6.61  #35
| 62>   H  9.66  14.58  6.67  #36
| 63>   H  8.73  13.46  7.25  #37
| 64>   O  15.09  13.14  10.04  #38
| 65>   H  14.6  12.56  10.64  #39
| 66>   H  14.78  14.03  10.32  #40
| 67>   O  14.74  14.22  16.35  #41
| 68>   H  13.95  13.95  15.89  #42
| 69>   H  15.25  13.42  16.1  #43
| 70>   O  17.31  14.35  13.67  #44
| 71>   H  16.53  13.82  13.62  #45
| 72>   H  18  13.65  13.57  #46
| 73>   O  6.64  15.12  13.23  #47
| 74>   H  5.87  15.72  13.29  #48
| 75>   H  7.07  15.23  12.41  #49
| 76>   O  18.68  11.48  15.14  #50
| 77>   H  19.09  12.18  15.67  #51
| 78>   H  17.79  11.61  15.5  #52
| 79>   O  5.87  11.14  11.2  #53
| 80>   H  5.29  10.39  11.36  #54
| 81>   H  5.96  11.25  10.25  #55
| 82>   O  5.82  15.61  8.51  #56
| 83>   H  6.74  15.9  8.49  #57
| 84>   H  5.81  14.64  8.84  #58
| 85>   O  12.72  13.21  14.64  #59
| 86>   H  12.01  12.55  14.76  #60
| 87>   H  12.32  14.01  14.23  #61
| 88>   O  15.29  10.07  10.46  #62
| 89>   H  15.95  9.8  11.11  #63
| 90>   H  14.61  10.51  11  #64
| 91>   O  13.9  8.15  6.51  #65
| 92>   H  13.13  8.19  7.11  #66
| 93>   H  13.55  8.42  5.65  #67
| 94>   O  11.67  7.83  8.13  #68
| 95>   H  12.27  7.51  8.85  #69
| 96>   H  11.09  7.13  7.94  #70
| 97>   O  5.91  14.4  15.87  #71
| 98>   H  5.74  15.22  16.34  #72
| 99>   H  6.15  14.63  14.98  #73
|100>   O  11.56  10.76  15.09  #74
|101>   H  11.99  10.62  15.95  #75
|102>   H  10.58  10.9  15.07  #76
|103>   O  8.84  10.8  14.95  #77
|104>   H  8.27  11.25  14.28  #78
|105>   H  8.18  10.31  15.42  #79
|106>   O  5.24  12.72  8.54  #80
|107>   H  4.45  12.78  9.15  #81
|108>   H  5.01  12.03  7.93  #82
|109>   O  11.44  11.93  5.18  #83
|110>   H  10.95  12.66  5.57  #84
|111>   H  12.35  12.21  5.33  #85
|112>   O  8.61  17.2  9.04  #86
|113>   H  8.53  18.17  9.17  #87
|114>   H  8.97  17.04  8.13  #88
|115>   O  9.01  6.68  11.58  #89
|116>   H  8.13  7  11.86  #90
|117>   H  8.9  6.4  10.65  #91
|118>   O  16.11  11.83  16.25  #92
|119>   H  16.65  12.13  17.02  #93
|120>   H  15.84  11.03  16.6  #94
|121>   O  13.5  7.65  10.42  #95
|122>   H  13.02  7.62  11.25  #96
|123>   H  13.99  8.49  10.34  #97
|124>   O  7.74  9.5  7.58  #98
|125>   H  7.89  9.92  8.44  #99
|126>   H  8.62  9.57  7.17  #100
|127>   Q  0.6645  6.56$  19.46$  5.98$
|128>   Q  0.6645  5.81$  18.14$  6.25$
|129>   Q  -1.3290  6.18$  18.87$  6.46$
|130>   Q  0.6645  4.41$  4.17$  9.77$
|131>   Q  0.6645  3.03$  4.75$  10.3$
|132>   Q  -1.3290  3.86$  4.52$  10.35$
|133>   Q  0.6645  16.48$  16.94$  15.62$
|134>   Q  0.6645  17.4$  16.3$  14.56$
|135>   Q  -1.3290  17.23$  16.75$  15.25$
|136>   Q  0.6645  1.48$  8.49$  7.32$
|137>   Q  0.6645  1.36$  8.83$  5.69$
|138>   Q  -1.3290  1.75$  8.67$  6.49$
|139>   Q  0.6645  13.39$  16.55$  19.33$
|140>   Q  0.6645  14.15$  17.53$  20.33$
|141>   Q  -1.3290  13.92$  16.8$  20$
|142>   Q  0.6645  11.13$  -0.36$  11.52$
|143>   Q  0.6645  10.75$  0.69$  10.5$
|144>   Q  -1.3290  10.89$  0.4$  11.27$
|145>   Q  0.6645  5.66$  4.19$  13.37$
|146>   Q  0.6645  5.92$  5.07$  14.53$
|147>   Q  -1.3290  6.02$  4.82$  13.77$
|148>   Q  0.6645  8.26$  15.91$  17.18$
|149>   Q  0.6645  8.63$  16.3$  15.82$
|150>   Q  -1.3290  8.46$  16.47$  16.61$
|151>   Q  0.6645  21.71$  9.77$  9.84$
|152>   Q  0.6645  21.44$  10.99$  8.88$
|153>   Q  -1.3290  21.42$  10.17$  9.17$
|154>   Q  0.6645  10.3$  5.7$  3.35$
|155>   Q  0.6645  10.56$  5.65$  4.99$
|156>   Q  -1.3290  10.74$  5.54$  4.13$
|157>   Q  0.6645  9.56$  17.14$  5.81$
|158>   Q  0.6645  10.62$  16.12$  6.42$
|159>   Q  -1.3290  9.85$  16.48$  6.33$
|160>   Q  0.6645  19.93$  9.6$  7.64$
|161>   Q  0.6645  18.62$  8.8$  7.77$
|162>   Q  -1.3290  19.25$  9.17$  7.38$
|163>   Q  0.6645  7.34$  16.74$  4.66$
|164>   Q  0.6645  6.35$  17.58$  4.03$
|165>   Q  -1.3290  7.12$  17.36$  4.15$
|166>   Q  0.6645  1.97$  13.63$  10.24$
|167>   Q  0.6645  2.71$  12.23$  10.61$
|168>   Q  -1.3290  2.61$  13.04$  10.32$
|169>   Q  0.6645  8.56$  2.24$  13.05$
|170>   Q  0.6645  9.3$  0.94$  12.78$
|171>   Q  -1.3290  8.65$  1.4$  13.12$
|172>   Q  0.6645  13.76$  20.83$  9.9$
|173>   Q  0.6645  13.48$  19.51$  9.14$
|174>   Q  -1.3290  13.39$  20.32$  9.33$
|175>   Q  0.6645  12.57$  1.43$  11.99$
|176>   Q  0.6645  13.95$  1.96$  12.76$
|177>   Q  -1.3290  13.24$  1.96$  12.24$
|178>   Q  0.6645  4.52$  14.62$  5.59$
|179>   Q  0.6645  4.66$  13.06$  5.23$
|180>   Q  -1.3290  4.78$  13.92$  5.15$
|181>   Q  0.6645  15.38$  16.55$  3.16$
|182>   Q  0.6645  16.65$  17.29$  3.75$
|183>   Q  -1.3290  16.08$  16.66$  3.61$
|184>   Q  0.6645  16.31$  2.81$  9.64$
|185>   Q  0.6645  15.2$  3.15$  10.6$
|186>   Q  -1.3290  15.97$  2.89$  10.39$
|187>   Q  0.6645  7.01$  7.86$  20.33$
|188>   Q  0.6645  7.69$  7.01$  19.18$
|189>   Q  -1.3290  7.06$  7.43$  19.57$
|190>   Q  0.6645  19.87$  13.73$  11.28$
|191>   Q  0.6645  19.71$  15.17$  11.31$
|192>   Q  -1.3290  19.95$  14.46$  10.96$
|193>   Q  0.6645  12.02$  4.14$  14.52$
|194>   Q  0.6645  12.37$  3.45$  13.14$
|195>   Q  -1.3290  11.92$  3.95$  13.68$
|196>   Q  0.6645  18.31$  11.53$  9.51$
|197>   Q  0.6645  16.88$  11.85$  10.23$
|198>   Q  -1.3290  17.76$  11.68$  10.16$
|199>   Q  0.6645  17.22$  5.25$  18.36$
|200>   Q  0.6645  16.72$  6.67$  18.94$
|201>   Q  -1.3290  17.22$  6.1$  18.5$
|202>   Q  0.6645  11.11$  19.14$  8.53$
|203>   Q  0.6645  10.93$  19.11$  7$
|204>   Q  -1.3290  10.69$  19.29$  7.82$
|205>   Q  0.6645  7.11$  5.06$  7.52$
|206>   Q  0.6645  7.96$  4.09$  8.4$
|207>   Q  -1.3290  7.47$  4.31$  7.71$
|208>   Q  0.6645  14.01$  17$  7.74$
|209>   Q  0.6645  13.22$  17.15$  9.02$
|210>   Q  -1.3290  13.89$  17.25$  8.5$
|211>   Q  0.6645  10.64$  17.7$  9.4$
|212>   Q  0.6645  11.65$  18.19$  10.58$
|213>   Q  -1.3290  11.4$  17.78$  9.86$
|214>   Q  0.6645  14.36$  9.93$  1.91$
|215>   Q  0.6645  13.75$  10.18$  0.47$
|216>   Q  -1.3290  13.78$  9.87$  1.27$
|217>   Q  0.6645  15.29$  4.7$  18.11$
|218>   Q  0.6645  14.6$  5.72$  17.17$
|219>   Q  -1.3290  14.64$  5.17$  17.8$
|220>   Q  0.6645  5.42$  6.12$  6.36$
|221>   Q  0.6645  5.43$  5.02$  5.3$
|222>   Q  -1.3290  5.09$  5.47$  5.9$
|223>   Q  0.6645  3.21$  12.61$  18.05$
|224>   Q  0.6645  2.69$  13.67$  19.11$
|225>   Q  -1.3290  2.87$  12.89$  18.79$
|226>   Q  0.6645  15.79$  5.08$  11.56$
|227>   Q  0.6645  15.33$  6.34$  10.89$
|228>   Q  -1.3290  15.53$  5.87$  11.53$
|229>   Q  0.6645  4.09$  9.17$  1.6$
|230>   Q  0.6645  4.96$  10.34$  2.18$
|231>   Q  -1.3290  4.43$  9.67$  2.21$
|232>   Q  0.6645  18.15$  15.38$  5.23$
|233>   Q  0.6645  17.5$  14.95$  3.87$
|234>   Q  -1.3290  18.06$  14.92$  4.51$
|235>   Q  0.6645  1.34$  6.04$  7.79$
|236>   Q  0.6645  0.03$  6.8$  7.54$
|237>   Q  -1.3290  0.64$  6.48$  8.04$
|238>   Q  0.6645  18.7$  12.92$  18.2$
|239>   Q  0.6645  17.38$  13.86$  18.61$
|240>   Q  -1.3290  17.86$  13.24$  18.21$
|241>   Q  0.6645  9.55$  4.37$  10.61$
|242>   Q  0.6645  10.4$  4.04$  9.39$
|243>   Q  -1.3290  9.68$  4.3$  9.8$
|244>   Q  0.6645  17.59$  11.64$  4.64$
|245>   Q  0.6645  17.71$  13.1$  4.96$
|246>   Q  -1.3290  17.6$  12.31$  5.17$
|247>   Q  0.6645  3.96$  10.83$  4.5$
|248>   Q  0.6645  5.43$  11.03$  4.87$
|249>   Q  -1.3290  4.6$  11.19$  4.9$
|250>   Q  0.6645  8.42$  0.92$  8.21$
|251>   Q  0.6645  7.57$  0.41$  6.99$
|252>   Q  -1.3290  7.75$  0.87$  7.72$
|253>   Q  0.6645  12.15$  15.79$  13$
|254>   Q  0.6645  11$  16.02$  14.11$
|255>   Q  -1.3290  11.81$  15.95$  13.82$
|256>   Q  0.6645  13.43$  15.66$  11.21$
|257>   Q  0.6645  11.99$  15.9$  10.73$
|258>   Q  -1.3290  12.58$  15.63$  11.25$
|259>   Q  0.6645  17.42$  19.49$  9.78$
|260>   Q  0.6645  16.7$  18.83$  11.05$
|261>   Q  -1.3290  17.21$  19.41$  10.6$
|262>   Q  0.6645  6.09$  10.05$  7.4$
|263>   Q  0.6645  4.69$  10.29$  6.66$
|264>   Q  -1.3290  5.23$  10.13$  7.34$
|265>   Q  0.6645  15.7$  4.32$  4.46$
|266>   Q  0.6645  16.91$  5.26$  4.59$
|267>   Q  -1.3290  16.26$  4.79$  4.86$
|268>   Q  0.6645  10.75$  19.1$  12.37$
|269>   Q  0.6645  12.14$  19.85$  12.31$
|270>   Q  -1.3290  11.4$  19.51$  12.01$
|271>   Q  0.6645  9.43$  3.85$  4.69$
|272>   Q  0.6645  8.49$  3.54$  5.98$
|273>   Q  -1.3290  9.12$  3.4$  5.39$
|274>   Q  0.6645  10.84$  -0.01$  8.18$
|275>   Q  0.6645  10.86$  1.41$  8.26$
|276>   Q  -1.3290  10.57$  0.71$  8.48$
|277>   Q  0.6645  17.6$  9.02$  5.53$
|278>   Q  0.6645  17.59$  8.11$  4.35$
|279>   Q  -1.3290  17.61$  8.84$  4.75$
|280>   Q  0.6645  4.01$  9.72$  13.4$
|281>   Q  0.6645  3.6$  8.74$  12.3$
|282>   Q  -1.3290  3.91$  9.47$  12.57$
|283>   Q  0.6645  11.21$  10.53$  1.74$
|284>   Q  0.6645  10.82$  10.98$  3.23$
|285>   Q  -1.3290  10.78$  10.5$  2.5$
|286>   Q  0.6645  8.61$  3.77$  16.29$
|287>   Q  0.6645  8.06$  4.36$  15.06$
|288>   Q  -1.3290  8.48$  4.38$  15.75$
|289>   Q  0.6645  5.17$  17.6$  14.76$
|290>   Q  0.6645  4.49$  17.88$  13.52$
|291>   Q  -1.3290  4.7$  17.39$  14.13$
|292>   Q  0.6645  9.13$  19.64$  13.71$
|293>   Q  0.6645  8.2$  18.89$  12.64$
|294>   Q  -1.3290  8.84$  18.98$  13.23$
|295>   Q  0.6645  13.08$  7.19$  18.89$
|296>   Q  0.6645  12.91$  7.61$  20.43$
|297>   Q  -1.3290  12.84$  7.66$  19.55$
|298>   Q  0.6645  0.9$  12.81$  5.76$
|299>   Q  0.6645  -0.09$  12.41$  4.57$
|300>   Q  -1.3290  0.25$  12.9$  5.18$
|301>   Q  0.6645  5.05$  1.91$  9.01$
|302>   Q  0.6645  5.76$  2.97$  8.11$
|303>   Q  -1.3290  5.1$  2.65$  8.56$
|304>   Q  0.6645  17.48$  6.47$  14.32$
|305>   Q  0.6645  16.46$  6.43$  13.25$
|306>   Q  -1.3290  16.73$  6.63$  14$
|307>   Q  0.6645  6.24$  6.97$  8.51$
|308>   Q  0.6645  7.06$  7.65$  7.25$
|309>   Q  -1.3290  6.64$  7.03$  7.73$
|310>   Q  0.6645  18.12$  20.02$  13.71$
|311>   Q  0.6645  17.82$  18.78$  14.66$
|312>   Q  -1.3290  17.64$  19.46$  14.13$
|313>   Q  0.6645  12.36$  8.45$  3.01$
|314>   Q  0.6645  12.19$  7.03$  3.72$
|315>   Q  -1.3290  12.62$  7.74$  3.43$
|316>   Q  0.6645  14.95$  11.59$  21.51$
|317>   Q  0.6645  14.09$  11.87$  20.27$
|318>   Q  -1.3290  14.29$  11.46$  20.96$
|319>   Q  0.6645  15.85$  16.95$  17.63$
|320>   Q  0.6645  15.3$  15.71$  16.84$
|321>   Q  -1.3290  15.32$  16.52$  17.09$
|322>   Q  0.6645  19.99$  15$  7.01$
|323>   Q  0.6645  20.94$  13.96$  6.31$
|324>   Q  -1.3290  20.43$  14.29$  6.96$
|325>   Q  0.6645  19.11$  12.02$  13.28$
|326>   Q  0.6645  18.76$  12.06$  11.8$
|327>   Q  -1.3290  19.17$  12.34$  12.51$
|328>   Q  0.6645  15.59$  9.98$  8.45$
|329>   Q  0.6645  15.06$  9.24$  7.21$
|330>   Q  -1.3290  15.52$  9.81$  7.63$
|331>   Q  0.6645  18.42$  14.79$  9.33$
|332>   Q  0.6645  17.04$  14.7$  8.87$
|333>   Q  -1.3290  17.73$  15.1$  8.98$
|334>   Q  0.6645  5.13$  16.66$  10.2$
|335>   Q  0.6645  4.26$  17.82$  10.64$
|336>   Q  -1.3290  4.91$  17.27$  10.68$
|337>   Q  0.6645  19.29$  17.27$  12.71$
|338>   Q  0.6645  20.2$  18.42$  12.52$
|339>   Q  -1.3290  19.83$  17.85$  12.98$
|340>   Q  0.6645  9.01$  13.2$  1.25$
|341>   Q  0.6645  8.76$  14.21$  0.13$
|342>   Q  -1.3290  9.2$  13.63$  0.57$
|343>   Q  0.6645  18.24$  9.61$  18.16$
|344>   Q  0.6645  19.31$  10.24$  17.13$
|345>   Q  -1.3290  18.7$  9.7$  17.39$
|346>   Q  0.6645  20.55$  11.32$  18.24$
|347>   Q  0.6645  21.2$  11.87$  16.93$
|348>   Q  -1.3290  20.58$  11.75$  17.52$
|349>   Q  0.6645  2.68$  12.72$  8.23$
|350>   Q  0.6645  2.27$  11.33$  7.74$
|351>   Q  -1.3290  2.48$  12.13$  7.66$
|352>   Q  0.6645  11.95$  17.5$  17.44$
|353>   Q  0.6645  13.19$  16.69$  17.19$
|354>   Q  -1.3290  12.46$  16.86$  17.53$
|355>   Q  0.6645  15.14$  19.76$  5.49$
|356>   Q  0.6645  14.69$  19.23$  6.93$
|357>   Q  -1.3290  15.23$  19.4$  6.25$
|358>   Q  0.6645  7.78$  11.78$  4.18$
|359>   Q  0.6645  8.1$  11.31$  5.53$
|360>   Q  -1.3290  7.65$  11.28$  4.86$
|361>   Q  0.6645  8.43$  15.57$  13.93$
|362>   Q  0.6645  8.99$  17.01$  13.99$
|363>   Q  -1.3290  8.98$  16.18$  14.2$
|364>   Q  0.6645  3.96$  9.04$  8.66$
|365>   Q  0.6645  3.62$  8.09$  9.71$
|366>   Q  -1.3290  3.43$  8.57$  9.09$
|367>   Q  0.6645  14.28$  18.48$  17.4$
|368>   Q  0.6645  14.61$  19.93$  16.85$
|369>   Q  -1.3290  14.12$  19.28$  17.13$
|370>   Q  0.6645  11.62$  5.74$  16.16$
|371>   Q  0.6645  12.83$  4.86$  16.46$
|372>   Q  -1.3290  12.01$  5$  16.32$
|373>   Q  0.6645  13.31$  3.46$  11.07$
|374>   Q  0.6645  13.75$  4.93$  10.73$
|375>   Q  -1.3290  13.65$  4.09$  10.59$
|376>   Q  0.6645  2.69$  10.29$  11.58$
|377>   Q  0.6645  2.06$  9.91$  10.23$
|378>   Q  -1.3290  2.11$  10.33$  10.95$
|379>   Q  0.6645  14.26$  13.2$  18.19$
|380>   Q  0.6645  12.79$  13.44$  18.44$
|381>   Q  -1.3290  13.52$  13.02$  18.52$
|382>   Q  0.6645  3.82$  8.26$  5.24$
|383>   Q  0.6645  4.37$  8.64$  3.83$
|384>   Q  -1.3290  4.38$  8.28$  4.61$
|385>   Q  0.6645  15.48$  8.35$  16.81$
|386>   Q  0.6645  16.88$  9.05$  17.23$
|387>   Q  -1.3290  16.02$  8.96$  17.1$
|388>   Q  0.6645  15.18$  16.34$  10.07$
|389>   Q  0.6645  15.7$  16.33$  11.54$
|390>   Q  -1.3290  15.38$  15.99$  10.79$
|391>   Q  0.6645  1.43$  5.91$  13.61$
|392>   Q  0.6645  2.71$  5.18$  14.1$
|393>   Q  -1.3290  2.19$  5.84$  13.95$
|394>   Q  0.6645  19.07$  5.96$  9.24$
|395>   Q  0.6645  19.44$  4.82$  8.27$
|396>   Q  -1.3290  19.03$  5.16$  8.94$
|397>   Q  0.6645  6.81$  7.99$  16$
|398>   Q  0.6645  8.3$  8.19$  16.17$
|399>   Q  -1.3290  7.54$  8.41$  15.94$
|400>   Q  0.6645  15.49$  5.24$  6.63$
|401>   Q  0.6645  14.68$  6.46$  6.94$
|402>   Q  -1.3290  14.93$  5.69$  7.08$
|403>   Q  0.6645  18.65$  9.05$  20.42$
|404>   Q  0.6645  17.15$  9.14$  20.01$
|405>   Q  -1.3290  17.98$  9.36$  20.03$
|406>   Q  0.6645  3.63$  10.86$  15.74$
|407>   Q  0.6645  2.35$  10.8$  15$
|408>   Q  -1.3290  3.09$  10.5$  15.23$
|409>   Q  0.6645  10.02$  10.57$  17.91$
|410>   Q  0.6645  8.56$  10.73$  18.41$
|411>   Q  -1.3290  9.34$  10.36$  18.35$
|412>   Q  0.6645  15.77$  15.3$  19.93$
|413>   Q  0.6645  16.91$  14.9$  20.95$
|414>   Q  -1.3290  16.6$  15.15$  20.18$
|415>   Q  0.6645  9.4$  6.21$  15.89$
|416>   Q  0.6645  10.36$  7.56$  15.72$
|417>   Q  -1.3290  9.82$  6.99$  16.11$
|418>   Q  0.6645  13.01$  18.81$  15.54$
|419>   Q  0.6645  12.42$  17.7$  14.66$
|420>   Q  -1.3290  12.44$  18.49$  15.01$
|421>   Q  0.6645  18.58$  8.13$  10.23$
|422>   Q  0.6645  19.72$  8.47$  9.28$
|423>   Q  -1.3290  19.23$  7.95$  9.71$
|424>   Q  0.6645  14.85$  7.12$  15.05$
|425>   Q  0.6645  13.44$  7.35$  15.41$
|426>   Q  -1.3290  14.16$  7.03$  15.53$
|427>   Q  0.6645  10.04$  17.48$  3.33$
|428>   Q  0.6645  8.9$  18.29$  3.78$
|429>   Q  -1.3290  9.71$  18.11$  3.73$
|430>   Q  0.6645  14.07$  20.41$  13.66$
|431>   Q  0.6645  14.37$  21.04$  12.26$
|432>   Q  -1.3290  13.9$  20.71$  12.92$
|433>   Q  0.6645  11.34$  7.76$  0.51$
|434>   Q  0.6645  12.88$  8.05$  0.82$
|435>   Q  -1.3290  12.2$  7.61$  0.54$
|436>   Q  0.6645  13.58$  4.43$  5.91$
|437>   Q  0.6645  12.41$  4.12$  5.06$
|438>   Q  -1.3290  12.84$  4.11$  5.76$
|439>   Q  0.6645  3.71$  4.94$  7.08$
|440>   Q  0.6645  3.25$  3.93$  8.18$
|441>   Q  -1.3290  3.14$  4.54$  7.59$
|442>   Q  0.6645  17.72$  15.79$  12.06$
|443>   Q  0.6645  17.7$  16.65$  10.83$
|444>   Q  -1.3290  17.99$  16.4$  11.59$
|445>   Q  0.6645  19.77$  12.64$  7.59$
|446>   Q  0.6645  18.97$  11.44$  7.03$
|447>   Q  -1.3290  19.34$  11.91$  7.63$
|448>   Q  0.6645  2.77$  16.6$  14.31$
|449>   Q  0.6645  1.4$  17.4$  14.89$
|450>   Q  -1.3290  1.91$  16.86$  14.41$
|451>   Q  0.6645  5.11$  7.88$  19.17$
|452>   Q  0.6645  3.76$  7.89$  18.23$
|453>   Q  -1.3290  4.28$  8.04$  18.91$
|454>   Q  0.6645  18.91$  6.83$  17.99$
|455>   Q  0.6645  20$  7.86$  17.38$
|456>   Q  -1.3290  19.7$  7.12$  17.65$
|457>   Q  0.6645  22.37$  10.4$  12.45$
|458>   Q  0.6645  20.97$  11.08$  12.78$
|459>   Q  -1.3290  21.66$  10.61$  12.88$
|460>   Q  0.6645  7.52$  13.43$  16.81$
|461>   Q  0.6645  7.76$  13.66$  18.38$
|462>   Q  -1.3290  7.95$  13.6$  17.53$
|463>   Q  0.6645  9.6$  18.06$  16.98$
|464>   Q  0.6645  10.65$  19.01$  16.37$
|465>   Q  -1.3290  10.2$  18.68$  16.97$
|466>   Q  0.6645  10.68$  15.28$  2.73$
|467>   Q  0.6645  9.55$  15.23$  3.83$
|468>   Q  -1.3290  10.33$  15.39$  3.5$
|469>   Q  0.6645  15.35$  11.17$  4.08$
|470>   Q  0.6645  16.25$  9.96$  4.08$
|471>   Q  -1.3290  15.89$  10.65$  3.73$
|472>   Q  0.6645  20.1$  6.97$  12.86$
|473>   Q  0.6645  20.73$  8.23$  13.32$
|474>   Q  -1.3290  20.32$  7.76$  12.76$
|475>   Q  0.6645  15.47$  6.96$  20.43$
|476>   Q  0.6645  14.89$  8.19$  19.75$
|477>   Q  -1.3290  15.48$  7.74$  20.16$
|478>   Q  0.6645  15.85$  4.16$  7.91$
|479>   Q  0.6645  17.23$  4.02$  8.2$
|480>   Q  -1.3290  16.52$  3.72$  7.96$
|481>   Q  0.6645  18.29$  17.25$  6.12$
|482>   Q  0.6645  18.24$  16.24$  7.39$
|483>   Q  -1.3290  18.49$  16.56$  6.61$
|484>   Q  0.6645  5.96$  7.07$  10.96$
|485>   Q  0.6645  5.02$  6.22$  10.26$
|486>   Q  -1.3290  5.56$  6.81$  10.3$
|487>   Q  0.6645  9.43$  9.31$  20.19$
|488>   Q  0.6645  10.61$  9.89$  20.92$
|489>   Q  -1.3290  10$  9.33$  20.8$
|490>   Q  0.6645  7.43$  11.76$  1.84$
|491>   Q  0.6645  8.84$  11.22$  2.15$
|492>   Q  -1.3290  8.2$  11.77$  2.22$
|493>   Q  0.6645  17.72$  18.07$  18.83$
|494>   Q  0.6645  16.62$  16.93$  19.3$
|495>   Q  -1.3290  16.94$  17.67$  18.92$
|496>   Q  0.6645  6.49$  18.47$  11.27$
|497>   Q  0.6645  7.12$  19.71$  10.57$
|498>   Q  -1.3290  6.84$  19.26$  11.23$
|499>   Q  0.6645  8.66$  4.85$  12.61$
|500>   Q  0.6645  9.92$  4.05$  13.14$
|501>   Q  -1.3290  9.13$  4.18$  12.82$
|502>   Q  0.6645  19.07$  16.48$  16.01$
|503>   Q  0.6645  20.51$  16.92$  16.19$
|504>   Q  -1.3290  19.87$  16.37$  16.21$
|505>   Q  0.6645  3.82$  13.41$  3.44$
|506>   Q  0.6645  3.86$  13.69$  1.82$
|507>   Q  -1.3290  3.6$  13.32$  2.59$
|508>   Q  0.6645  6.09$  6.03$  16.78$
|509>   Q  0.6645  4.8$  6.56$  16.08$
|510>   Q  -1.3290  5.66$  6.47$  16.2$
|511>   Q  0.6645  8.84$  19.88$  8.37$
|512>   Q  0.6645  7.36$  19.4$  8.07$
|513>   Q  -1.3290  8.03$  19.69$  8.54$
|514>   Q  0.6645  11.31$  20.67$  14.37$
|515>   Q  0.6645  10.45$  21.49$  15.22$
|516>   Q  -1.3290  10.59$  20.91$  14.67$
|517>   Q  0.6645  2.14$  7.06$  17$
|518>   Q  0.6645  2.61$  7.98$  15.86$
|519>   Q  -1.3290  2.61$  7.67$  16.65$
|520>   Q  0.6645  12.36$  11.51$  21.36$
|521>   Q  0.6645  11.1$  12.38$  21.65$
|522>   Q  -1.3290  11.56$  11.67$  21.62$
|523>   Q  0.6645  11.94$  5.71$  12.99$
|524>   Q  0.6645  10.97$  6.75$  12.43$
|525>   Q  -1.3290  11.74$  6.45$  12.62$
|526>   Q  0.6645  18.63$  8.7$  12.23$
|527>   Q  0.6645  18.05$  9.76$  11.33$
|528>   Q  -1.3290  18.02$  9.04$  11.76$
|529>   Q  0.6645  15.68$  15.29$  6.49$
|530>   Q  0.6645  15.54$  16.47$  5.58$
|531>   Q  -1.3290  15.26$  15.95$  6.15$
|532>   Q  0.6645  4.22$  3.17$  11.71$
|533>   Q  0.6645  4.83$  1.79$  12.26$
|534>   Q  -1.3290  4.52$  2.6$  12.3$
|535>   Q  0.6645  5.33$  9.78$  18.14$
|536>   Q  0.6645  6.75$  9.38$  17.77$
|537>   Q  -1.3290  6.14$  9.93$  17.95$
|538>   Q  0.6645  6.72$  17.65$  16.44$
|539>   Q  0.6645  6.43$  19.13$  16.36$
|540>   Q  -1.3290  6.27$  18.33$  16.24$
|541>   Q  0.6645  15.45$  13.22$  8.17$
|542>   Q  0.6645  16.44$  12.84$  6.98$
|543>   Q  -1.3290  15.88$  13.33$  7.42$
|544>   Q  0.6645  0.21$  11.4$  14.67$
|545>   Q  0.6645  0.82$  12.61$  15.54$
|546>   Q  -1.3290  0.6$  11.77$  15.35$
|547>   Q  0.6645  6.22$  7.91$  4.76$
|548>   Q  0.6645  7.41$  8.86$  4.93$
|549>   Q  -1.3290  7.04$  8.12$  4.83$
|550>   Q  0.6645  6.51$  6.55$  13.29$
|551>   Q  0.6645  7.06$  7.99$  13.54$
|552>   Q  -1.3290  6.86$  7.32$  13.07$
|553>   Q  0.6645  14.59$  18.53$  12.74$
|554>   Q  0.6645  16.14$  18.6$  12.97$
|555>   Q  -1.3290  15.4$  18.34$  12.62$
|556>   Q  0.6645  12.59$  10.94$  18.31$
|557>   Q  0.6645  12.12$  9.35$  18.18$
|558>   Q  -1.3290  12.33$  10.17$  17.94$
|559>   Q  0.6645  20.24$  8.95$  15.44$
|560>   Q  0.6645  21.54$  9.58$  15.99$
|561>   Q  -1.3290  21.06$  8.98$  15.67$
|562>   Q  0.6645  14.53$  12.87$  5.95$
|563>   Q  0.6645  14.52$  11.45$  6.53$
|564>   Q  -1.3290  14.29$  12.05$  5.98$
|565>   Q  0.6645  3.36$  6.48$  12.14$
|566>   Q  0.6645  2.3$  7.28$  11.31$
|567>   Q  -1.3290  3.06$  7.09$  11.63$
|568>   Q  0.6645  9.74$  6.99$  18.18$
|569>   Q  0.6645  10.17$  7.43$  19.61$
|570>   Q  -1.3290  9.7$  7$  19.03$
|571>   Q  0.6645  -0.06$  14.87$  9.8$
|572>   Q  0.6645  0.98$  15.83$  10.31$
|573>   Q  -1.3290  0.68$  15.24$  9.78$
|574>   Q  0.6645  4.93$  12.94$  16.46$
|575>   Q  0.6645  5.19$  11.69$  17.22$
|576>   Q  -1.3290  4.7$  12.25$  16.86$
|577>   Q  0.6645  8.88$  6.04$  6.98$
|578>   Q  0.6645  10.02$  5.09$  7.04$
|579>   Q  -1.3290  9.67$  5.83$  6.86$
|580>   Q  0.6645  9.63$  8.97$  2.64$
|581>   Q  0.6645  8.58$  8.09$  3.31$
|582>   Q  -1.3290  9.03$  8.38$  2.66$
|583>   Q  0.6645  13.37$  15.87$  6$
|584>   Q  0.6645  12.13$  15.72$  4.99$
|585>   Q  -1.3290  12.53$  15.99$  5.71$
|586>   Q  0.6645  12.54$  18.17$  5.36$
|587>   Q  0.6645  11.62$  19.2$  4.64$
|588>   Q  -1.3290  12.06$  18.89$  5.3$
|589>   Q  0.6645  9.01$  14.66$  19.66$
|590>   Q  0.6645  8.77$  15.98$  20.3$
|591>   Q  -1.3290  8.59$  15.17$  20.16$
|592>   Q  0.6645  14.32$  6.86$  2.43$
|593>   Q  0.6645  15.31$  7.62$  1.41$
|594>   Q  -1.3290  14.99$  6.95$  1.87$
|595>   Q  0.6645  7.12$  6.01$  4.18$
|596>   Q  0.6645  7.24$  4.77$  3.32$
|597>   Q  -1.3290  7.04$  5.21$  4.01$
|598>   Q  0.6645  10.52$  14.2$  17.52$
|599>   Q  0.6645  11.32$  15.4$  18.01$
|600>   Q  -1.3290  10.91$  14.69$  18.11$
|601>   Q  0.6645  6.65$  14.49$  4.71$
|602>   Q  0.6645  8.16$  14.35$  5.27$
|603>   Q  -1.3290  7.52$  14.6$  4.76$
|604>   Q  0.6645  19.79$  5.99$  15.48$
|605>   Q  0.6645  18.72$  5.02$  14.77$
|606>   Q  -1.3290  19.37$  5.59$  14.82$
|607>   Q  0.6645  0.46$  7.51$  9.8$
|608>   Q  0.6645  -0.36$  7.74$  11.03$
|609>   Q  -1.3290  0.31$  7.85$  10.56$
|610>   Q  0.6645  9.31$  3.73$  18.22$
|611>   Q  0.6645  10.52$  3.75$  17.27$
|612>   Q  -1.3290  9.93$  3.4$  17.75$
|613>   Q  0.6645  5.08$  16.25$  6.97$
|614>   Q  0.6645  3.95$  16.66$  6$
|615>   Q  -1.3290  4.76$  16.48$  6.24$
|616>   Q  0.6645  11.96$  3.56$  7.64$
|617>   Q  0.6645  12.38$  3.62$  9.11$
|618>   Q  -1.3290  11.86$  3.48$  8.46$
|619> *
|620> 
|621>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.580000    9.990000   10.700000
  H      9.530000    9.720000   11.800000
  H      9.530000    9.100000   10.130000
  C     10.870000   10.730000   10.210000
  H     11.670000   10.050000   10.470000
  H     10.940000   10.780000    9.100000
  C     11.180000   12.100000   10.820000
  H     10.260000   12.590000   11.210000
  H     11.740000   12.700000   10.100000
  C     12.070000   11.830000   12.020000
  H     11.600000   11.140000   12.740000
  H     12.250000   12.730000   12.670000
  O     13.420000   11.390000   11.780000
  H     13.920000   11.450000   12.620000
  O      8.470000   10.680000   10.270000
  H      7.910000   10.870000   10.980000
  O     10.380000    9.820000    6.590000
  H     10.990000   10.430000    6.170000
  H     11.090000    9.430000    7.090000
  O      6.840000   12.240000   13.400000
  H      6.440000   11.700000   12.690000
  H      6.430000   13.090000   13.200000
  O      7.830000   13.000000    8.740000
  H      8.370000   12.320000    9.250000
  H      6.980000   12.650000    8.560000
  O      8.370000   14.870000   10.890000
  H      8.040000   14.120000   10.290000
  H      8.570000   15.570000   10.200000
  O     15.070000   12.030000   13.710000
  H     15.490000   11.500000   14.340000
  H     14.340000   12.330000   14.180000
  O     11.880000    7.960000   14.760000
  H     11.650000    8.900000   14.730000
  H     12.110000    7.700000   13.890000
  O      9.490000   13.610000    6.610000
  H      9.660000   14.580000    6.670000
  H      8.730000   13.460000    7.250000
  O     15.090000   13.140000   10.040000
  H     14.600000   12.560000   10.640000
  H     14.780000   14.030000   10.320000
  O     14.740000   14.220000   16.350000
  H     13.950000   13.950000   15.890000
  H     15.250000   13.420000   16.100000
  O     17.310000   14.350000   13.670000
  H     16.530000   13.820000   13.620000
  H     18.000000   13.650000   13.570000
  O      6.640000   15.120000   13.230000
  H      5.870000   15.720000   13.290000
  H      7.070000   15.230000   12.410000
  O     18.680000   11.480000   15.140000
  H     19.090000   12.180000   15.670000
  H     17.790000   11.610000   15.500000
  O      5.870000   11.140000   11.200000
  H      5.290000   10.390000   11.360000
  H      5.960000   11.250000   10.250000
  O      5.820000   15.610000    8.510000
  H      6.740000   15.900000    8.490000
  H      5.810000   14.640000    8.840000
  O     12.720000   13.210000   14.640000
  H     12.010000   12.550000   14.760000
  H     12.320000   14.010000   14.230000
  O     15.290000   10.070000   10.460000
  H     15.950000    9.800000   11.110000
  H     14.610000   10.510000   11.000000
  O     13.900000    8.150000    6.510000
  H     13.130000    8.190000    7.110000
  H     13.550000    8.420000    5.650000
  O     11.670000    7.830000    8.130000
  H     12.270000    7.510000    8.850000
  H     11.090000    7.130000    7.940000
  O      5.910000   14.400000   15.870000
  H      5.740000   15.220000   16.340000
  H      6.150000   14.630000   14.980000
  O     11.560000   10.760000   15.090000
  H     11.990000   10.620000   15.950000
  H     10.580000   10.900000   15.070000
  O      8.840000   10.800000   14.950000
  H      8.270000   11.250000   14.280000
  H      8.180000   10.310000   15.420000
  O      5.240000   12.720000    8.540000
  H      4.450000   12.780000    9.150000
  H      5.010000   12.030000    7.930000
  O     11.440000   11.930000    5.180000
  H     10.950000   12.660000    5.570000
  H     12.350000   12.210000    5.330000
  O      8.610000   17.200000    9.040000
  H      8.530000   18.170000    9.170000
  H      8.970000   17.040000    8.130000
  O      9.010000    6.680000   11.580000
  H      8.130000    7.000000   11.860000
  H      8.900000    6.400000   10.650000
  O     16.110000   11.830000   16.250000
  H     16.650000   12.130000   17.020000
  H     15.840000   11.030000   16.600000
  O     13.500000    7.650000   10.420000
  H     13.020000    7.620000   11.250000
  H     13.990000    8.490000   10.340000
  O      7.740000    9.500000    7.580000
  H      7.890000    9.920000    8.440000
  H      8.620000    9.570000    7.170000
  Q      6.560000   19.460000    5.980000
  Q      5.810000   18.140000    6.250000
  Q      6.180000   18.870000    6.460000
  Q      4.410000    4.170000    9.770000
  Q      3.030000    4.750000   10.300000
  Q      3.860000    4.520000   10.350000
  Q     16.480000   16.940000   15.620000
  Q     17.400000   16.300000   14.560000
  Q     17.230000   16.750000   15.250000
  Q      1.480000    8.490000    7.320000
  Q      1.360000    8.830000    5.690000
  Q      1.750000    8.670000    6.490000
  Q     13.390000   16.550000   19.330000
  Q     14.150000   17.530000   20.330000
  Q     13.920000   16.800000   20.000000
  Q     11.130000   -0.360000   11.520000
  Q     10.750000    0.690000   10.500000
  Q     10.890000    0.400000   11.270000
  Q      5.660000    4.190000   13.370000
  Q      5.920000    5.070000   14.530000
  Q      6.020000    4.820000   13.770000
  Q      8.260000   15.910000   17.180000
  Q      8.630000   16.300000   15.820000
  Q      8.460000   16.470000   16.610000
  Q     21.710000    9.770000    9.840000
  Q     21.440000   10.990000    8.880000
  Q     21.420000   10.170000    9.170000
  Q     10.300000    5.700000    3.350000
  Q     10.560000    5.650000    4.990000
  Q     10.740000    5.540000    4.130000
  Q      9.560000   17.140000    5.810000
  Q     10.620000   16.120000    6.420000
  Q      9.850000   16.480000    6.330000
  Q     19.930000    9.600000    7.640000
  Q     18.620000    8.800000    7.770000
  Q     19.250000    9.170000    7.380000
  Q      7.340000   16.740000    4.660000
  Q      6.350000   17.580000    4.030000
  Q      7.120000   17.360000    4.150000
  Q      1.970000   13.630000   10.240000
  Q      2.710000   12.230000   10.610000
  Q      2.610000   13.040000   10.320000
  Q      8.560000    2.240000   13.050000
  Q      9.300000    0.940000   12.780000
  Q      8.650000    1.400000   13.120000
  Q     13.760000   20.830000    9.900000
  Q     13.480000   19.510000    9.140000
  Q     13.390000   20.320000    9.330000
  Q     12.570000    1.430000   11.990000
  Q     13.950000    1.960000   12.760000
  Q     13.240000    1.960000   12.240000
  Q      4.520000   14.620000    5.590000
  Q      4.660000   13.060000    5.230000
  Q      4.780000   13.920000    5.150000
  Q     15.380000   16.550000    3.160000
  Q     16.650000   17.290000    3.750000
  Q     16.080000   16.660000    3.610000
  Q     16.310000    2.810000    9.640000
  Q     15.200000    3.150000   10.600000
  Q     15.970000    2.890000   10.390000
  Q      7.010000    7.860000   20.330000
  Q      7.690000    7.010000   19.180000
  Q      7.060000    7.430000   19.570000
  Q     19.870000   13.730000   11.280000
  Q     19.710000   15.170000   11.310000
  Q     19.950000   14.460000   10.960000
  Q     12.020000    4.140000   14.520000
  Q     12.370000    3.450000   13.140000
  Q     11.920000    3.950000   13.680000
  Q     18.310000   11.530000    9.510000
  Q     16.880000   11.850000   10.230000
  Q     17.760000   11.680000   10.160000
  Q     17.220000    5.250000   18.360000
  Q     16.720000    6.670000   18.940000
  Q     17.220000    6.100000   18.500000
  Q     11.110000   19.140000    8.530000
  Q     10.930000   19.110000    7.000000
  Q     10.690000   19.290000    7.820000
  Q      7.110000    5.060000    7.520000
  Q      7.960000    4.090000    8.400000
  Q      7.470000    4.310000    7.710000
  Q     14.010000   17.000000    7.740000
  Q     13.220000   17.150000    9.020000
  Q     13.890000   17.250000    8.500000
  Q     10.640000   17.700000    9.400000
  Q     11.650000   18.190000   10.580000
  Q     11.400000   17.780000    9.860000
  Q     14.360000    9.930000    1.910000
  Q     13.750000   10.180000    0.470000
  Q     13.780000    9.870000    1.270000
  Q     15.290000    4.700000   18.110000
  Q     14.600000    5.720000   17.170000
  Q     14.640000    5.170000   17.800000
  Q      5.420000    6.120000    6.360000
  Q      5.430000    5.020000    5.300000
  Q      5.090000    5.470000    5.900000
  Q      3.210000   12.610000   18.050000
  Q      2.690000   13.670000   19.110000
  Q      2.870000   12.890000   18.790000
  Q     15.790000    5.080000   11.560000
  Q     15.330000    6.340000   10.890000
  Q     15.530000    5.870000   11.530000
  Q      4.090000    9.170000    1.600000
  Q      4.960000   10.340000    2.180000
  Q      4.430000    9.670000    2.210000
  Q     18.150000   15.380000    5.230000
  Q     17.500000   14.950000    3.870000
  Q     18.060000   14.920000    4.510000
  Q      1.340000    6.040000    7.790000
  Q      0.030000    6.800000    7.540000
  Q      0.640000    6.480000    8.040000
  Q     18.700000   12.920000   18.200000
  Q     17.380000   13.860000   18.610000
  Q     17.860000   13.240000   18.210000
  Q      9.550000    4.370000   10.610000
  Q     10.400000    4.040000    9.390000
  Q      9.680000    4.300000    9.800000
  Q     17.590000   11.640000    4.640000
  Q     17.710000   13.100000    4.960000
  Q     17.600000   12.310000    5.170000
  Q      3.960000   10.830000    4.500000
  Q      5.430000   11.030000    4.870000
  Q      4.600000   11.190000    4.900000
  Q      8.420000    0.920000    8.210000
  Q      7.570000    0.410000    6.990000
  Q      7.750000    0.870000    7.720000
  Q     12.150000   15.790000   13.000000
  Q     11.000000   16.020000   14.110000
  Q     11.810000   15.950000   13.820000
  Q     13.430000   15.660000   11.210000
  Q     11.990000   15.900000   10.730000
  Q     12.580000   15.630000   11.250000
  Q     17.420000   19.490000    9.780000
  Q     16.700000   18.830000   11.050000
  Q     17.210000   19.410000   10.600000
  Q      6.090000   10.050000    7.400000
  Q      4.690000   10.290000    6.660000
  Q      5.230000   10.130000    7.340000
  Q     15.700000    4.320000    4.460000
  Q     16.910000    5.260000    4.590000
  Q     16.260000    4.790000    4.860000
  Q     10.750000   19.100000   12.370000
  Q     12.140000   19.850000   12.310000
  Q     11.400000   19.510000   12.010000
  Q      9.430000    3.850000    4.690000
  Q      8.490000    3.540000    5.980000
  Q      9.120000    3.400000    5.390000
  Q     10.840000   -0.010000    8.180000
  Q     10.860000    1.410000    8.260000
  Q     10.570000    0.710000    8.480000
  Q     17.600000    9.020000    5.530000
  Q     17.590000    8.110000    4.350000
  Q     17.610000    8.840000    4.750000
  Q      4.010000    9.720000   13.400000
  Q      3.600000    8.740000   12.300000
  Q      3.910000    9.470000   12.570000
  Q     11.210000   10.530000    1.740000
  Q     10.820000   10.980000    3.230000
  Q     10.780000   10.500000    2.500000
  Q      8.610000    3.770000   16.290000
  Q      8.060000    4.360000   15.060000
  Q      8.480000    4.380000   15.750000
  Q      5.170000   17.600000   14.760000
  Q      4.490000   17.880000   13.520000
  Q      4.700000   17.390000   14.130000
  Q      9.130000   19.640000   13.710000
  Q      8.200000   18.890000   12.640000
  Q      8.840000   18.980000   13.230000
  Q     13.080000    7.190000   18.890000
  Q     12.910000    7.610000   20.430000
  Q     12.840000    7.660000   19.550000
  Q      0.900000   12.810000    5.760000
  Q     -0.090000   12.410000    4.570000
  Q      0.250000   12.900000    5.180000
  Q      5.050000    1.910000    9.010000
  Q      5.760000    2.970000    8.110000
  Q      5.100000    2.650000    8.560000
  Q     17.480000    6.470000   14.320000
  Q     16.460000    6.430000   13.250000
  Q     16.730000    6.630000   14.000000
  Q      6.240000    6.970000    8.510000
  Q      7.060000    7.650000    7.250000
  Q      6.640000    7.030000    7.730000
  Q     18.120000   20.020000   13.710000
  Q     17.820000   18.780000   14.660000
  Q     17.640000   19.460000   14.130000
  Q     12.360000    8.450000    3.010000
  Q     12.190000    7.030000    3.720000
  Q     12.620000    7.740000    3.430000
  Q     14.950000   11.590000   21.510000
  Q     14.090000   11.870000   20.270000
  Q     14.290000   11.460000   20.960000
  Q     15.850000   16.950000   17.630000
  Q     15.300000   15.710000   16.840000
  Q     15.320000   16.520000   17.090000
  Q     19.990000   15.000000    7.010000
  Q     20.940000   13.960000    6.310000
  Q     20.430000   14.290000    6.960000
  Q     19.110000   12.020000   13.280000
  Q     18.760000   12.060000   11.800000
  Q     19.170000   12.340000   12.510000
  Q     15.590000    9.980000    8.450000
  Q     15.060000    9.240000    7.210000
  Q     15.520000    9.810000    7.630000
  Q     18.420000   14.790000    9.330000
  Q     17.040000   14.700000    8.870000
  Q     17.730000   15.100000    8.980000
  Q      5.130000   16.660000   10.200000
  Q      4.260000   17.820000   10.640000
  Q      4.910000   17.270000   10.680000
  Q     19.290000   17.270000   12.710000
  Q     20.200000   18.420000   12.520000
  Q     19.830000   17.850000   12.980000
  Q      9.010000   13.200000    1.250000
  Q      8.760000   14.210000    0.130000
  Q      9.200000   13.630000    0.570000
  Q     18.240000    9.610000   18.160000
  Q     19.310000   10.240000   17.130000
  Q     18.700000    9.700000   17.390000
  Q     20.550000   11.320000   18.240000
  Q     21.200000   11.870000   16.930000
  Q     20.580000   11.750000   17.520000
  Q      2.680000   12.720000    8.230000
  Q      2.270000   11.330000    7.740000
  Q      2.480000   12.130000    7.660000
  Q     11.950000   17.500000   17.440000
  Q     13.190000   16.690000   17.190000
  Q     12.460000   16.860000   17.530000
  Q     15.140000   19.760000    5.490000
  Q     14.690000   19.230000    6.930000
  Q     15.230000   19.400000    6.250000
  Q      7.780000   11.780000    4.180000
  Q      8.100000   11.310000    5.530000
  Q      7.650000   11.280000    4.860000
  Q      8.430000   15.570000   13.930000
  Q      8.990000   17.010000   13.990000
  Q      8.980000   16.180000   14.200000
  Q      3.960000    9.040000    8.660000
  Q      3.620000    8.090000    9.710000
  Q      3.430000    8.570000    9.090000
  Q     14.280000   18.480000   17.400000
  Q     14.610000   19.930000   16.850000
  Q     14.120000   19.280000   17.130000
  Q     11.620000    5.740000   16.160000
  Q     12.830000    4.860000   16.460000
  Q     12.010000    5.000000   16.320000
  Q     13.310000    3.460000   11.070000
  Q     13.750000    4.930000   10.730000
  Q     13.650000    4.090000   10.590000
  Q      2.690000   10.290000   11.580000
  Q      2.060000    9.910000   10.230000
  Q      2.110000   10.330000   10.950000
  Q     14.260000   13.200000   18.190000
  Q     12.790000   13.440000   18.440000
  Q     13.520000   13.020000   18.520000
  Q      3.820000    8.260000    5.240000
  Q      4.370000    8.640000    3.830000
  Q      4.380000    8.280000    4.610000
  Q     15.480000    8.350000   16.810000
  Q     16.880000    9.050000   17.230000
  Q     16.020000    8.960000   17.100000
  Q     15.180000   16.340000   10.070000
  Q     15.700000   16.330000   11.540000
  Q     15.380000   15.990000   10.790000
  Q      1.430000    5.910000   13.610000
  Q      2.710000    5.180000   14.100000
  Q      2.190000    5.840000   13.950000
  Q     19.070000    5.960000    9.240000
  Q     19.440000    4.820000    8.270000
  Q     19.030000    5.160000    8.940000
  Q      6.810000    7.990000   16.000000
  Q      8.300000    8.190000   16.170000
  Q      7.540000    8.410000   15.940000
  Q     15.490000    5.240000    6.630000
  Q     14.680000    6.460000    6.940000
  Q     14.930000    5.690000    7.080000
  Q     18.650000    9.050000   20.420000
  Q     17.150000    9.140000   20.010000
  Q     17.980000    9.360000   20.030000
  Q      3.630000   10.860000   15.740000
  Q      2.350000   10.800000   15.000000
  Q      3.090000   10.500000   15.230000
  Q     10.020000   10.570000   17.910000
  Q      8.560000   10.730000   18.410000
  Q      9.340000   10.360000   18.350000
  Q     15.770000   15.300000   19.930000
  Q     16.910000   14.900000   20.950000
  Q     16.600000   15.150000   20.180000
  Q      9.400000    6.210000   15.890000
  Q     10.360000    7.560000   15.720000
  Q      9.820000    6.990000   16.110000
  Q     13.010000   18.810000   15.540000
  Q     12.420000   17.700000   14.660000
  Q     12.440000   18.490000   15.010000
  Q     18.580000    8.130000   10.230000
  Q     19.720000    8.470000    9.280000
  Q     19.230000    7.950000    9.710000
  Q     14.850000    7.120000   15.050000
  Q     13.440000    7.350000   15.410000
  Q     14.160000    7.030000   15.530000
  Q     10.040000   17.480000    3.330000
  Q      8.900000   18.290000    3.780000
  Q      9.710000   18.110000    3.730000
  Q     14.070000   20.410000   13.660000
  Q     14.370000   21.040000   12.260000
  Q     13.900000   20.710000   12.920000
  Q     11.340000    7.760000    0.510000
  Q     12.880000    8.050000    0.820000
  Q     12.200000    7.610000    0.540000
  Q     13.580000    4.430000    5.910000
  Q     12.410000    4.120000    5.060000
  Q     12.840000    4.110000    5.760000
  Q      3.710000    4.940000    7.080000
  Q      3.250000    3.930000    8.180000
  Q      3.140000    4.540000    7.590000
  Q     17.720000   15.790000   12.060000
  Q     17.700000   16.650000   10.830000
  Q     17.990000   16.400000   11.590000
  Q     19.770000   12.640000    7.590000
  Q     18.970000   11.440000    7.030000
  Q     19.340000   11.910000    7.630000
  Q      2.770000   16.600000   14.310000
  Q      1.400000   17.400000   14.890000
  Q      1.910000   16.860000   14.410000
  Q      5.110000    7.880000   19.170000
  Q      3.760000    7.890000   18.230000
  Q      4.280000    8.040000   18.910000
  Q     18.910000    6.830000   17.990000
  Q     20.000000    7.860000   17.380000
  Q     19.700000    7.120000   17.650000
  Q     22.370000   10.400000   12.450000
  Q     20.970000   11.080000   12.780000
  Q     21.660000   10.610000   12.880000
  Q      7.520000   13.430000   16.810000
  Q      7.760000   13.660000   18.380000
  Q      7.950000   13.600000   17.530000
  Q      9.600000   18.060000   16.980000
  Q     10.650000   19.010000   16.370000
  Q     10.200000   18.680000   16.970000
  Q     10.680000   15.280000    2.730000
  Q      9.550000   15.230000    3.830000
  Q     10.330000   15.390000    3.500000
  Q     15.350000   11.170000    4.080000
  Q     16.250000    9.960000    4.080000
  Q     15.890000   10.650000    3.730000
  Q     20.100000    6.970000   12.860000
  Q     20.730000    8.230000   13.320000
  Q     20.320000    7.760000   12.760000
  Q     15.470000    6.960000   20.430000
  Q     14.890000    8.190000   19.750000
  Q     15.480000    7.740000   20.160000
  Q     15.850000    4.160000    7.910000
  Q     17.230000    4.020000    8.200000
  Q     16.520000    3.720000    7.960000
  Q     18.290000   17.250000    6.120000
  Q     18.240000   16.240000    7.390000
  Q     18.490000   16.560000    6.610000
  Q      5.960000    7.070000   10.960000
  Q      5.020000    6.220000   10.260000
  Q      5.560000    6.810000   10.300000
  Q      9.430000    9.310000   20.190000
  Q     10.610000    9.890000   20.920000
  Q     10.000000    9.330000   20.800000
  Q      7.430000   11.760000    1.840000
  Q      8.840000   11.220000    2.150000
  Q      8.200000   11.770000    2.220000
  Q     17.720000   18.070000   18.830000
  Q     16.620000   16.930000   19.300000
  Q     16.940000   17.670000   18.920000
  Q      6.490000   18.470000   11.270000
  Q      7.120000   19.710000   10.570000
  Q      6.840000   19.260000   11.230000
  Q      8.660000    4.850000   12.610000
  Q      9.920000    4.050000   13.140000
  Q      9.130000    4.180000   12.820000
  Q     19.070000   16.480000   16.010000
  Q     20.510000   16.920000   16.190000
  Q     19.870000   16.370000   16.210000
  Q      3.820000   13.410000    3.440000
  Q      3.860000   13.690000    1.820000
  Q      3.600000   13.320000    2.590000
  Q      6.090000    6.030000   16.780000
  Q      4.800000    6.560000   16.080000
  Q      5.660000    6.470000   16.200000
  Q      8.840000   19.880000    8.370000
  Q      7.360000   19.400000    8.070000
  Q      8.030000   19.690000    8.540000
  Q     11.310000   20.670000   14.370000
  Q     10.450000   21.490000   15.220000
  Q     10.590000   20.910000   14.670000
  Q      2.140000    7.060000   17.000000
  Q      2.610000    7.980000   15.860000
  Q      2.610000    7.670000   16.650000
  Q     12.360000   11.510000   21.360000
  Q     11.100000   12.380000   21.650000
  Q     11.560000   11.670000   21.620000
  Q     11.940000    5.710000   12.990000
  Q     10.970000    6.750000   12.430000
  Q     11.740000    6.450000   12.620000
  Q     18.630000    8.700000   12.230000
  Q     18.050000    9.760000   11.330000
  Q     18.020000    9.040000   11.760000
  Q     15.680000   15.290000    6.490000
  Q     15.540000   16.470000    5.580000
  Q     15.260000   15.950000    6.150000
  Q      4.220000    3.170000   11.710000
  Q      4.830000    1.790000   12.260000
  Q      4.520000    2.600000   12.300000
  Q      5.330000    9.780000   18.140000
  Q      6.750000    9.380000   17.770000
  Q      6.140000    9.930000   17.950000
  Q      6.720000   17.650000   16.440000
  Q      6.430000   19.130000   16.360000
  Q      6.270000   18.330000   16.240000
  Q     15.450000   13.220000    8.170000
  Q     16.440000   12.840000    6.980000
  Q     15.880000   13.330000    7.420000
  Q      0.210000   11.400000   14.670000
  Q      0.820000   12.610000   15.540000
  Q      0.600000   11.770000   15.350000
  Q      6.220000    7.910000    4.760000
  Q      7.410000    8.860000    4.930000
  Q      7.040000    8.120000    4.830000
  Q      6.510000    6.550000   13.290000
  Q      7.060000    7.990000   13.540000
  Q      6.860000    7.320000   13.070000
  Q     14.590000   18.530000   12.740000
  Q     16.140000   18.600000   12.970000
  Q     15.400000   18.340000   12.620000
  Q     12.590000   10.940000   18.310000
  Q     12.120000    9.350000   18.180000
  Q     12.330000   10.170000   17.940000
  Q     20.240000    8.950000   15.440000
  Q     21.540000    9.580000   15.990000
  Q     21.060000    8.980000   15.670000
  Q     14.530000   12.870000    5.950000
  Q     14.520000   11.450000    6.530000
  Q     14.290000   12.050000    5.980000
  Q      3.360000    6.480000   12.140000
  Q      2.300000    7.280000   11.310000
  Q      3.060000    7.090000   11.630000
  Q      9.740000    6.990000   18.180000
  Q     10.170000    7.430000   19.610000
  Q      9.700000    7.000000   19.030000
  Q     -0.060000   14.870000    9.800000
  Q      0.980000   15.830000   10.310000
  Q      0.680000   15.240000    9.780000
  Q      4.930000   12.940000   16.460000
  Q      5.190000   11.690000   17.220000
  Q      4.700000   12.250000   16.860000
  Q      8.880000    6.040000    6.980000
  Q     10.020000    5.090000    7.040000
  Q      9.670000    5.830000    6.860000
  Q      9.630000    8.970000    2.640000
  Q      8.580000    8.090000    3.310000
  Q      9.030000    8.380000    2.660000
  Q     13.370000   15.870000    6.000000
  Q     12.130000   15.720000    4.990000
  Q     12.530000   15.990000    5.710000
  Q     12.540000   18.170000    5.360000
  Q     11.620000   19.200000    4.640000
  Q     12.060000   18.890000    5.300000
  Q      9.010000   14.660000   19.660000
  Q      8.770000   15.980000   20.300000
  Q      8.590000   15.170000   20.160000
  Q     14.320000    6.860000    2.430000
  Q     15.310000    7.620000    1.410000
  Q     14.990000    6.950000    1.870000
  Q      7.120000    6.010000    4.180000
  Q      7.240000    4.770000    3.320000
  Q      7.040000    5.210000    4.010000
  Q     10.520000   14.200000   17.520000
  Q     11.320000   15.400000   18.010000
  Q     10.910000   14.690000   18.110000
  Q      6.650000   14.490000    4.710000
  Q      8.160000   14.350000    5.270000
  Q      7.520000   14.600000    4.760000
  Q     19.790000    5.990000   15.480000
  Q     18.720000    5.020000   14.770000
  Q     19.370000    5.590000   14.820000
  Q      0.460000    7.510000    9.800000
  Q     -0.360000    7.740000   11.030000
  Q      0.310000    7.850000   10.560000
  Q      9.310000    3.730000   18.220000
  Q     10.520000    3.750000   17.270000
  Q      9.930000    3.400000   17.750000
  Q      5.080000   16.250000    6.970000
  Q      3.950000   16.660000    6.000000
  Q      4.760000   16.480000    6.240000
  Q     11.960000    3.560000    7.640000
  Q     12.380000    3.620000    9.110000
  Q     11.860000    3.480000    8.460000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.103576   18.878364   20.220070
   1 H     1.0000    0     1.008   18.009090   18.368138   22.298768
   2 H     1.0000    0     1.008   18.009090   17.196508   19.142926
   3 C     6.0000    0    12.011   20.541323   20.276761   19.294104
   4 H     1.0000    0     1.008   22.053104   18.991748   19.785433
   5 H     1.0000    0     1.008   20.673604   20.371248   17.196508
   6 C     6.0000    0    12.011   21.127138   22.865686   20.446837
   7 H     1.0000    0     1.008   19.388590   23.791652   21.183830
   8 H     1.0000    0     1.008   22.185385   23.999522   19.086234
   9 C     6.0000    0    12.011   22.808994   22.355460   22.714508
  10 H     1.0000    0     1.008   21.920823   21.051549   24.075111
  11 H     1.0000    0     1.008   23.149145   24.056214   23.942830
  12 O     8.0000    0    15.999   25.360125   21.523981   22.260974
  13 H     1.0000    0     1.008   26.304988   21.637364   23.848344
  14 O     8.0000    0    15.999   16.005980   20.182275   19.407487
  15 H     1.0000    0     1.008   14.947734   20.541323   20.749193
  16 O     8.0000    0    15.999   19.615357   18.557111   12.453295
  17 H     1.0000    0     1.008   20.768090   19.709844   11.659610
  18 H     1.0000    0     1.008   20.957063   17.820117   13.398158
  19 O     8.0000    0    15.999   12.925727   23.130248   25.322330
  20 H     1.0000    0     1.008   12.169836   22.109796   23.980625
  21 H     1.0000    0     1.008   12.150939   24.736515   24.944385
  22 O     8.0000    0    15.999   14.796556   24.566440   16.516206
  23 H     1.0000    0     1.008   15.817008   23.281426   17.479967
  24 H     1.0000    0     1.008   13.190288   23.905036   16.176056
  25 O     8.0000    0    15.999   15.817008   28.100228   20.579118
  26 H     1.0000    0     1.008   15.193398   26.682933   19.445282
  27 H     1.0000    0     1.008   16.194953   29.423036   19.275207
  28 O     8.0000    0    15.999   28.478173   22.733405   25.908145
  29 H     1.0000    0     1.008   29.271858   21.731851   27.098673
  30 H     1.0000    0     1.008   27.098673   23.300323   26.796317
  31 O     8.0000    0    15.999   22.449946   15.042220   27.892358
  32 H     1.0000    0     1.008   22.015309   16.818563   27.835666
  33 H     1.0000    0     1.008   22.884583   14.550891   26.248296
  34 O     8.0000    0    15.999   17.933501   25.719173   12.491090
  35 H     1.0000    0     1.008   18.254754   27.552207   12.604473
  36 H     1.0000    0     1.008   16.497309   25.435714   13.700514
  37 O     8.0000    0    15.999   28.515967   24.831001   18.972850
  38 H     1.0000    0     1.008   27.590002   23.734960   20.106686
  39 H     1.0000    0     1.008   27.930152   26.512858   19.501974
  40 O     8.0000    0    15.999   27.854563   26.871906   30.897022
  41 H     1.0000    0     1.008   26.361680   26.361680   30.027748
  42 H     1.0000    0     1.008   28.818324   25.360125   30.424591
  43 O     8.0000    0    15.999   32.711159   27.117570   25.832556
  44 H     1.0000    0     1.008   31.237173   26.116015   25.738070
  45 H     1.0000    0     1.008   34.015070   25.794762   25.643584
  46 O     8.0000    0    15.999   12.547782   28.572659   25.001077
  47 H     1.0000    0     1.008   11.092692   29.706495   25.114460
  48 H     1.0000    0     1.008   13.360364   28.780529   23.451501
  49 O     8.0000    0    15.999   35.300084   21.694056   28.610454
  50 H     1.0000    0     1.008   36.074872   23.016864   29.612009
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 368 Q     0.6645    0     0.000   36.736276    9.108480   15.628035
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 386 Q     0.6645    0     0.000   31.955269   28.156919   39.589763
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 461 Q     0.6645    0     0.000   20.049994   18.689391   39.533071
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 506 Q     0.6645    0     0.000    9.127377    3.382610   23.168042
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 509 Q     0.6645    0     0.000   12.755651   17.725631   33.580433
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 518 Q     0.6645    0     0.000    1.549575   23.829447   29.366344
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 524 Q     0.6645    0     0.000   13.341467   15.098912   25.586892
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 527 Q     0.6645    0     0.000   30.500180   35.148906   24.509748
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 529 Q     0.6645    0     0.000   23.791652   20.673604   34.600886
 530 Q     0.6645    0     0.000   22.903481   17.668939   34.355221
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 532 Q     0.6645    0     0.000   38.248057   16.913049   29.177372
 533 Q     0.6645    0     0.000   40.704701   18.103576   30.216721
 534 Q    -1.3290    0     0.000   39.797632   16.969741   29.612009
 535 Q     0.6645    0     0.000   27.457721   24.320775   11.243870
 536 Q     0.6645    0     0.000   27.438823   21.637364   12.339912
 537 Q    -1.3290    0     0.000   27.004186   22.771200   11.300562
 538 Q     0.6645    0     0.000    6.349480   12.245425   22.941275
 539 Q     0.6645    0     0.000    4.346370   13.757206   21.372803
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 541 Q     0.6645    0     0.000   18.405933   13.209186   34.355221
 542 Q     0.6645    0     0.000   19.218515   14.040665   37.057529
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 544 Q     0.6645    0     0.000   -0.113384   28.100228   18.519316
 545 Q     0.6645    0     0.000    1.851932   29.914365   19.483076
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 547 Q     0.6645    0     0.000    9.316350   24.453056   31.104892
 548 Q     0.6645    0     0.000    9.807679   22.090899   32.541084
 549 Q    -1.3290    0     0.000    8.881713   23.149145   31.860783
 550 Q     0.6645    0     0.000   16.780768   11.413946   13.190288
 551 Q     0.6645    0     0.000   18.935056    9.618706   13.303672
 552 Q    -1.3290    0     0.000   18.273652   11.017103   12.963521
 553 Q     0.6645    0     0.000   18.198063   16.950843    4.988877
 554 Q     0.6645    0     0.000   16.213850   15.287884    6.254994
 555 Q    -1.3290    0     0.000   17.064227   15.835905    5.026672
 556 Q     0.6645    0     0.000   25.265638   29.989954   11.338357
 557 Q     0.6645    0     0.000   22.922378   29.706495    9.429733
 558 Q    -1.3290    0     0.000   23.678268   30.216721   10.790336
 559 Q     0.6645    0     0.000   23.697166   34.336324   10.128932
 560 Q     0.6645    0     0.000   21.958618   36.282742    8.768329
 561 Q    -1.3290    0     0.000   22.790097   35.696927   10.015549
 562 Q     0.6645    0     0.000   17.026432   27.703385   37.152016
 563 Q     0.6645    0     0.000   16.572898   30.197824   38.361441
 564 Q    -1.3290    0     0.000   16.232747   28.667145   38.096879
 565 Q     0.6645    0     0.000   27.060878   12.963521    4.592035
 566 Q     0.6645    0     0.000   28.931707   14.399713    2.664514
 567 Q    -1.3290    0     0.000   28.326995   13.133597    3.533788
 568 Q     0.6645    0     0.000   13.454850   11.357254    7.899055
 569 Q     0.6645    0     0.000   13.681617    9.013994    6.273891
 570 Q    -1.3290    0     0.000   13.303672    9.845473    7.577802
 571 Q     0.6645    0     0.000   19.879919   26.834111   33.108002
 572 Q     0.6645    0     0.000   21.391700   29.101782   34.033968
 573 Q    -1.3290    0     0.000   20.616912   27.760077   34.222940
 574 Q     0.6645    0     0.000   12.566679   27.382132    8.900610
 575 Q     0.6645    0     0.000   15.420165   27.117570    9.958857
 576 Q    -1.3290    0     0.000   14.210741   27.590002    8.995096
 577 Q     0.6645    0     0.000   37.397680   11.319460   29.252961
 578 Q     0.6645    0     0.000   35.375673    9.486425   27.911255
 579 Q    -1.3290    0     0.000   36.603995   10.563569   28.005741
 580 Q     0.6645    0     0.000    0.869274   14.191843   18.519316
 581 Q     0.6645    0     0.000   -0.680301   14.626480   20.843679
 582 Q    -1.3290    0     0.000    0.585815   14.834350   19.955508
 583 Q     0.6645    0     0.000   17.593350    7.048678   34.430810
 584 Q     0.6645    0     0.000   19.879919    7.086473   32.635570
 585 Q    -1.3290    0     0.000   18.764981    6.425069   33.542639
 586 Q     0.6645    0     0.000    9.599809   30.708050   13.171391
 587 Q     0.6645    0     0.000    7.464418   31.482837   11.338357
 588 Q    -1.3290    0     0.000    8.995096   31.142687   11.791891
 589 Q     0.6645    0     0.000   22.601125    6.727425   14.437508
 590 Q     0.6645    0     0.000   23.394810    6.840809   17.215405
 591 Q    -1.3290    0     0.000   22.412152    6.576247   15.987083

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.133754823584     0.00000000     0.00000000
 H      1   2   0     1.058064270260   108.67969587     0.00000000
 C      1   2   3     1.565822467587   116.90402851   240.74866303
 H      4   1   2     1.081665382639   103.70933840    58.12085008
 H      4   1   2     1.113328343302   112.64513998   168.52748051
 C      4   1   2     1.531371933921   117.70473484   298.34645318
 H      7   4   1     1.112924076476   111.47729986   336.03274169
 H      7   4   1     1.091787525116   109.43811376   208.46804059
 C      7   4   1     1.518222645069   105.92703017    91.61415566
 H     10   7   4     1.102451813006   112.18456280   303.36383058
 H     10   7   4     1.124677731619   114.09894006   189.21513745
 O     10   7   4     1.440034721804   118.17518538    70.74551712
 H     13  10   7     0.979387563736   108.47809838   167.62513416
 O      1   2   3     1.375899705647   112.77217965   112.85896316
 H     15   1   2     0.924012986922   110.60415996     5.22698114
 O      6   4   1     2.745050090618   152.01944259   333.41492731
 H     17   6   4     0.959479025305    92.76381540   189.37121575
 H     17   6   4     0.951945376584    60.71568159   278.88569490
 O     16  15   1     2.979630849619   159.43103982    78.95287890
 H     20  16  15     0.977599099836    45.82088611   155.24675064
 H     20  16  15     0.964676111449   112.91537314    74.75488586
 O     15   1   2     2.851823977738   139.17285144   133.04615664
 H     23  15   1     1.007025322422    19.71601024   349.96889901
 H     23  15   1     0.936696322188    90.15872063   157.19088509
 O     23  15   1     2.900172408668    94.87799662   280.87371947
 H     26  23  15     1.015578652789    12.92750507   305.05011482
 H     26  23  15     1.003045362882    88.69010127   153.82777467
 O     14  13  10     1.687305544352   157.37935290   248.50110514
 H     29  14  13     0.924229408751   123.56954466   212.23168006
 H     29  14  13     0.918585869693    84.32745930   112.16027063
 O     11  10   7     3.777724182626   147.61483745   126.77588252
 H     32  11  10     0.968194195397    31.63141891   133.23056827
 H     32  11  10     0.936696322188    75.83072797   309.57207939
 O     23  15   1     2.768501399675   117.22272161    34.53237518
 H     35  23  15     0.986610358754   105.85199945   225.12331498
 H     35  23  15     1.004838295449    12.46704965   142.97205619
 O     13  10   7     2.979765091412   116.31336020    55.57087416
 H     38  13  10     0.967729300993     3.78987994   143.17031840
 H     38  13  10     0.983158176490   100.87270886    36.97401396
 O     31  29  14     2.905339911267   119.02548358   192.97506767
 H     41  31  29     0.953205119583    48.79077775   166.21094942
 H     41  31  29     0.981121806913    49.51973482   318.06712602
 O     29  14  13     3.225151159248   135.44929026     0.91829581
 H     44  29  14     0.944351629426    12.38492733    51.32760683
 H     44  29  14     0.987977732543    88.66205640   254.81541394
 O     22  20  16     2.041053649466   146.05529136   257.73323720
 H     47  22  20     0.978008179925   122.00990263   206.77327593
 H     47  22  20     0.932416216075    98.73453323    86.29107191
 O     46  44  29     2.763367510846   132.12369935   301.31240000
 H     50  46  44     0.969020123630    81.23375703   283.36628685
 H     50  46  44     0.968813707583    83.08984501    19.61862468
 O     21  20  16     1.690739483185   163.93270528   292.91852925
 H     53  21  20     0.961509230325   108.36514343   194.70887358
 H     53  21  20     0.960572745814   143.32678530    21.26808679
 O     25  23  15     3.179575443357    89.21122660   147.96962725
 H     56  25  23     0.964831591523    86.11599127    12.34607982
 H     56  25  23     1.024646280430    28.01836549   232.09931733
 O     31  29  14     1.900105260242   162.30164917   304.49660868
 H     59  31  29     0.976780425684   109.66577242   110.28122417
 H     59  31  29     0.983920728514   128.48339516   336.01676098
 O     39  38  40     2.590096523298   113.46586944   186.44140817
 H     62  39  38     0.964883412646   113.85471946    95.33453078
 H     62  39  38     0.973447481891    48.76280600   182.33588484
 O     19  17   6     3.141798847794   137.47832729   213.89267931
 H     65  19  17     0.976985158536    33.38839708   206.33012572
 H     65  19  17     0.966953980291    74.13884841     0.80635448
 O     66  65  19     1.817030544597   165.90949990   120.63683161
 H     68  66  65     0.990353472251    89.15939942    82.91954902
 H     68  66  65     0.928708781050   122.43203361   333.85288106
 O     47  22  20     2.832119347768    74.59330835   279.33519290
 H     71  47  22     0.960312449154   106.54522147   188.54072809
 H     71  47  22     0.950052630121     0.80024426   339.84365307
 O     60  59  31     1.874966666370   147.26129595    20.18561832
 H     74  60  59     0.971648084442   100.78486480    59.07994668
 H     74  60  59     0.990151503559    95.68178728   179.48896529
 O     76  74  60     1.746997424154   168.25892493   155.78189360
 H     77  76  74     0.988078944214   126.51791988   246.03343251
 H     77  76  74     0.946889645101   133.61061195    62.23144930
 O     25  23  15     1.741522322567   153.35972955   125.53561155
 H     80  25  23     0.999899995000   141.70165161   296.54293880
 H     80  25  23     0.949262871917   102.72339604   162.92209366
 O     18  17   6     1.852727718797   154.56117603   254.81822975
 H     83  18  17     0.961821189203   105.90690881    49.85104141
 H     83  18  17     0.963846460802   112.41754239   159.70390822
 O     28  26  23     2.001024737478   166.22615387   120.66671837
 H     86  28  26     0.981936861514   136.57742651    41.09024252
 H     86  28  26     0.991614844584   114.06748531   206.24199030
 O      3   1   2     2.868675652631   116.47851073     6.73250790
 H     89   3   1     0.977343337830    91.82319103    63.34284363
 H     89   3   1     0.977445650663    77.35745238   168.68787809
 O     43  41  31     1.813890845669   160.07336696   229.85685796
 H     92  43  41     0.987167665597    93.29439189   309.45687344
 H     92  43  41     0.914002188181   131.21187936    52.28561302
 O     69  68  66     1.999349894341   157.06988403    82.05109187
 H     95  69  68     0.959270556204   111.67930263    89.33112556
 H     95  69  68     0.975756117070   107.74836501   327.88277291
 O     17   6   4     2.837622244063    84.84929808    44.70368056
 H     98  17   6     0.968762096699    96.70575803     5.59263662
 H     98  17   6     0.973344748792     4.99393279   186.54105648
 Q     87  86  28     3.964984237043   104.79477364   216.23997694
 Q    101  87  86     1.542011673108    79.76291394    39.19012190
 Q    102 101  87     0.844926032266    24.62437254    43.38336194
 Q     91  89   3     5.089931237257   112.90946809   234.07756539
 Q    104  91  89     1.587986146035   123.28974809    45.66996292
 Q    105 104  91     0.862728230673    23.92356165   315.11464480
 Q     41  31  29     3.310422933705   116.24209535    52.56550299
 Q    107  41  31     1.542595215862    97.12952729   328.13818984
 Q    108 107  41     0.841130192063    25.01625004   230.84971653
 Q    105 104  91     5.026977222944   109.98878617    79.80094937
 Q    110 105 104     1.669401090212   138.80728765    43.86100145
 Q    110 105 104     0.891178994366   127.51430770    18.10177201
 Q     41  31  29     4.016441210823   152.28447014   180.25969722
 Q    113  41  31     1.593110165682   131.47056285   181.04131296
 Q    114 113  41     0.833486652563    23.22857667   289.88990013
 Q     91  89   3     7.171289981586    96.86949779   148.53959025
 Q    116  91  89     1.512382226820    35.47159155   189.33705267
 Q    117 116  91     0.834625664595    25.09733160     2.53783326
 Q    106 105 104     3.531189601253   124.39435516   193.99900718
 Q    119 106 105     1.479053751559   134.80963111   305.76442941
 Q    120 119 106     0.806287789812    25.58599150   284.80604345
 Q     72  71  47     2.744467161399   101.64993614   274.44660034
 Q    122  72  71     1.462395295397    90.84372903    73.67910371
 Q    122  72  71     0.823711114408   100.49045266    99.68979611
 Q     63  62  39     5.898423518195   121.62415960   264.99472968
 Q    125  63  62     1.575722056709    87.70244290    31.78003181
 Q    125  63  62     0.832466215531    80.25054960    10.12644603
 Q     67  65  19     4.821918705246   120.70937741   280.12431552
 Q    128  67  65     1.661234480740    55.98553822    22.71158272
 Q    129 128  67     0.885494212291    22.59540916   292.16275478
 Q     88  86  28     2.395934055854   166.23407843   159.98985124
 Q    131  88  86     1.592513736204    76.48338735   162.36427499
 Q    132 131  88     0.854751425854    24.53472735    38.73880988
 Q    127 125  63     2.210407202305   131.91374176   302.56855118
 Q    134 127 125     1.540454478393   130.44710724    36.60983862
 Q    135 134 127     0.828190799273    23.27102089   192.13333927
 Q    131  88  86     2.531975513310   102.55012296   292.01463352
 Q    137 131  88     1.443121616497   135.05697903   100.38362858
 Q    138 137 131     0.809753048775    28.93482455    45.70501235
 Q     81  80  25     2.839190025342   160.44139670   132.75121691
 Q    140  81  80     1.626191870598    55.39808587   162.44570693
 Q    141 140  81     0.866140866141    20.96120445    19.24253790
 Q    118 117 116     3.461632562824   100.18332747   212.66166931
 Q    143 118 117     1.520032894381    29.11814484   140.46969342
 Q    143 118 117     0.847702778101    56.24025491   130.97261632
 Q     87  86  28     5.912816587719   112.87259395    92.73906652
 Q    146  87  86     1.548676854608    52.84664325    26.45175598
 Q    147 146  87     0.836839291621    23.51153082    54.31703446
 Q    118 117 116     2.098022878808   106.28072951   113.45714281
 Q    149 118 117     1.666793328520   167.85481340   206.63657316
 Q    150 149 118     0.880056816348    19.79451472   184.19638540
 Q     56  25  23     3.346117152761    83.10956726   129.32965132
 Q    152  56  25     1.607109205997   116.66843653     8.21296511
 Q    152  56  25     0.866717947201   124.43153284   343.59138374
 Q     85  83  18     5.720611855387   131.40920277   179.93981394
 Q    155  85  83     1.583856054066   129.63234152   156.28510173
 Q    155  85  83     0.839404550857   109.74055716   166.15857680
 Q    150 149 151     4.003311129553   101.27733662   300.56909925
 Q    158 150 149     1.506419596261    27.97899322    81.09803284
 Q    158 150 149     0.827345151675    21.83986352   142.85322110
 Q     79  77  76     5.610659497777   143.67750170    26.69746436
 Q    161  79  77     1.583477186448    60.61303781   268.51953868
 Q    162 161  79     0.851704173995    23.80675088   288.10783850
 Q     46  44  29     2.957600378685   120.05159852   123.68106601
 Q    164  46  44     1.449172177486    86.61997180    29.27504021
 Q    164  46  44     0.801061795369   113.39654835    22.42334105
 Q    151 150 149     3.382188640511    83.83992486   110.29044011
 Q    167 151 150     1.582087228948    18.39176222   138.54191833
 Q    168 167 151     0.862612311528    23.90081865   155.40323763
 Q    134 127 125     3.137865516557    77.10893199   101.51306094
 Q    170 134 127     1.632697155017   146.67159477   218.17876649
 Q    170 134 127     0.864580823290   152.02779636   262.36793127
 Q     94  92  43     6.197612443514   149.23377256   188.65398680
 Q    173  94  92     1.613319559170    38.02146060   115.51812718
 Q    173  94  92     0.861452262171    29.06520032    78.31028485
 Q    147 146  87     2.475055554932   114.92874287    17.29272525
 Q    176 147 146     1.540843924608   111.06923624   116.19046790
 Q    176 147 146     0.838450952650   131.42345884    96.31341720
 Q    104  91  89     3.625548234405    48.91386517   175.54494169
 Q    179 104  91     1.561345573536    84.44160268    60.52247943
 Q    179 104  91     0.853346354067    87.72153065    86.06324145
 Q    147 146  87     2.922498930710   159.12075224   190.62883863
 Q    182 147 146     1.511621645783    54.15161176   119.33936932
 Q    182 147 146     0.809011742807    42.07035734    89.03882320
 Q    176 147 146     1.746825692506   104.95882133   242.97623026
 Q    185 176 147     1.628680447479    86.90313318    33.61227610
 Q    186 185 176     0.865447860937    22.41948858   269.40287122
 Q     67  65  19     4.113854640116   147.11775290   144.26365418
 Q    188  67  65     1.583729774930   143.97105821   168.57819665
 Q    189 188  67     0.858487041253    23.39891053   350.87856233
 Q    173  94  92     2.022350118056    90.34559409   203.96402580
 Q    191 173  94     1.549225613008   108.72307179    20.43854428
 Q    192 191 173     0.837257427557    24.44789889   212.04116628
 Q    179 104  91     2.307661153636    83.06915925   232.79883640
 Q    194 179 104     1.527645246777    90.75902777   254.79521145
 Q    195 194 179     0.823468275042    25.60800107   117.42828487
 Q     71  47  22     3.904676683158   144.60805772   302.78050127
 Q    197  71  47     1.586694677624   107.05805523   237.40875122
 Q    197  71  47     0.861162005664   127.13584456   224.73793777
 Q    159 158 150     2.234860174597   105.91024101   123.08731858
 Q    200 159 158     1.499366532906   116.92201405    90.45714404
 Q    201 200 159     0.818840643837    24.96821937   146.81820870
 Q    111 110 105     4.929158143132   141.66605922   302.22737402
 Q    203 111 110     1.569139891788    92.96962780   297.86828231
 Q    204 203 111     0.854809920392    23.76296259    19.56957129
 Q    156 155  85     2.844028832484   107.63690141    32.23788927
 Q    206 156 155     1.567482057314    60.92302753    40.14948683
 Q    207 206 156     0.850940655980    23.68311888   154.59412297
 Q    110 105 104     2.498599607780    34.53829497    93.75813256
 Q    209 110 105     1.534991856656    62.07574512   133.10049590
 Q    210 209 110     0.851175657547    26.69339528   267.02690184
 Q     93  92  43     2.493792292874   156.20925362   255.82738495
 Q    212  93  92     1.671556161186    69.20982579   132.55070133
 Q    213 212  93     0.880227243387    20.25080318   356.23131577
 Q     91  89   3     2.131900560533   104.85113399   147.40591171
 Q    215  91  89     1.523088966541   113.04729923   221.99459413
 Q    215  91  89     0.823346828499    98.48518442   198.83869215
 Q    208 207 206     3.316051869317    88.34288461   132.18419342
 Q    218 208 207     1.499466571818    14.96798293   234.23009416
 Q    219 218 208     0.824803006784    27.26060906   186.65792009
 Q    153 152  56     2.448632271289   157.80370158   131.82066853
 Q    221 153 152     1.528986592485    62.21759364   178.71194413
 Q    221 153 152     0.836181798415    41.10520812   195.55243835
 Q    180 179 104     3.208831563046   131.17877414    87.30439064
 Q    224 180 179     1.571941474738   106.79520688   359.25584102
 Q    224 180 179     0.831564790019    88.78457372   342.95096962
 Q     61  59  31     2.170299518500   159.20534583   348.50139682
 Q    227  61  59     1.614775526196    77.46856098   201.81906478
 Q    228 227  61     0.863191751582    24.38669886    68.57548616
 Q    227  61  59     2.204404681541   111.49070801    29.28205704
 Q    230 227  61     1.536749816984    72.56164256   123.37112401
 Q    231 230 227     0.831504660239    24.36577710   332.66183448
 Q    146  87  86     3.899435856634   132.20729347     3.60298032
 Q    233 146  87     1.602154799013    72.26386260   293.40927645
 Q    233 146  87     0.850235261560    76.75176928   269.02780462
 Q     98  17   6     1.748542249990   143.75902106   115.02177392
 Q    236  98  17     1.601624175642   156.86003418    62.71318081
 Q    236  98  17     0.865794432877   166.78677640   140.55126910
 Q     65  19  17     4.702276044641   138.99774440   291.98560545
 Q    239  65  19     1.537725593206    76.49428849   164.71292553
 Q    239  65  19     0.833366666000    65.70817480   187.34393155
 Q    186 185 176     2.200499943195   117.39612535   102.98042968
 Q    242 186 185     1.580569517611    78.79421380   210.54769550
 Q    242 186 185     0.848645980371    62.70700930   228.38671228
 Q    129 128  67     2.146369026985    78.74702453   194.95863106
 Q    245 129 128     1.625976629598   110.69283833   213.23348009
 Q    246 245 129     0.874414089548    22.88136257   241.27448737
 Q    117 116  91     2.424974226667   115.81727030   181.23080844
 Q    248 117 116     1.422392350936    70.03390165   198.92527312
 Q    249 248 117     0.788986691903    28.93050191   315.29545962
 Q    135 134 127     2.471113109512   103.19615157   172.53312817
 Q    251 135 134     1.490167775789   131.77451518    98.22987722
 Q    251 135 134     0.800562302385   149.09477562    69.88746787
 Q     54  53  21     2.499779990319   130.82404298    22.44907682
 Q    254  54  53     1.529215485143    73.86086091   174.56507790
 Q    255 254  54     0.837794724261    27.19925527   338.04821201
 Q    190 189 188     2.694698498905    92.33620391   135.87432729
 Q    257 190 189     1.604587174322   117.54564842   213.73749760
 Q    257 190 189     0.873727646352   127.78311428   188.59894566
 Q    120 119 106     3.467520728128   108.14289863   196.88450762
 Q    260 120 119     1.470884087887    30.12798831    63.39639910
 Q    261 260 120     0.808022276921    26.03551070   103.18411378
 Q     48  47  22     2.487026336813   136.18772992   126.48447476
 Q    263  48  47     1.441665703275    76.77280166   153.44908480
 Q    264 263  48     0.810123447383    27.45364931    50.05294793
 Q    242 186 185     2.170622030663   155.54667530    11.93858495
 Q    266 242 186     1.603839144054    84.52431391   359.59835858
 Q    266 242 186     0.866083136887    73.63128321    20.30871539
 Q    192 191 173     2.725747603869   102.74220027   255.15277381
 Q    269 192 191     1.605272562526   143.66034078    20.79526980
 Q    269 192 191     0.845044377533   162.02075068    50.62344565
 Q    153 152  56     3.805390912902    86.93310667   110.04021867
 Q    272 153 152     1.598812058999   121.64108241   116.83018830
 Q    273 272 153     0.853111950450    22.67934040   242.39644915
 Q    104  91  89     2.468764873373   103.03884483   240.77445706
 Q    275 104  91     1.561313549547    70.96395826   304.78124607
 Q    276 275 104     0.860523096727    25.48664215   320.48737266
 Q    202 201 200     3.456385395178   131.99474969   134.17696434
 Q    278 202 201     1.478817094843    12.07344166    65.60675813
 Q    279 278 202     0.821827232452    26.68352013   164.50144557
 Q    179 104  91     2.320581823595    70.00685484   297.61747191
 Q    281 179 104     1.649969696691    80.04375411   196.79919433
 Q    281 179 104     0.878635305460    60.44912361   205.46079559
 Q    234 233 146     3.241619965388   107.60021637   247.19680870
 Q    284 234 233     1.590628806479    96.96658924   207.05042164
 Q    284 234 233     0.848763806957    85.18806065   186.59033294
 Q    259 257 190     2.637991660336    84.26554203   327.96313578
 Q    287 259 257     1.596684063927   135.50506784   219.12187368
 Q    287 259 257     0.864927742647   155.75965688   195.45580813
 Q    213 212  93     4.412232994754   107.86697403    77.28730708
 Q    290 213 212     1.534796403436    71.56198562   240.54868743
 Q    291 290 213     0.827163828996    25.86007335   158.69797161
 Q    107  41  31     2.106442498622    68.67115149   179.30541892
 Q    293 107  41     1.569777054234    67.71735712   356.28120440
 Q    294 293 107     0.847938677028    24.32570058   280.07776935
 Q    206 156 155     2.588126735691   146.24994054   197.21609315
 Q    296 206 156     1.572927207470   102.73203647   230.08036230
 Q    296 206 156     0.836779540859   117.21388915   208.10203251
 Q     50  46  44     1.983960685094    46.12776642   165.76731728
 Q    299  50  46     1.521348086402   150.38109663   274.42233606
 Q    299  50  46     0.836002392341   169.49572858   341.69765948
 Q     62  39  38     2.034256620980    98.65510471   322.62902467
 Q    302  62  39     1.538213249195   140.08423996   240.61127214
 Q    302  62  39     0.840357066966   163.90558272   249.60458990
 Q    166 164  46     2.259800876184   110.70763500   270.40396773
 Q    305 166 164     1.457429243566   149.28557735    46.51956145
 Q    306 305 166     0.805108688315    27.71166759   130.69394686
 Q     56  25  23     2.105872740694   124.82633530   272.46699076
 Q    308  56  25     1.515288751361   143.40316827   200.27853339
 Q    308  56  25     0.806783738061   160.69973429   160.03192534
 Q    165 164  46     2.558593363550   147.67405237    31.44066848
 Q    311 165 164     1.478749471682   117.83796859   130.57419712
 Q    312 311 165     0.820609529557    27.16747916   235.94691908
 Q    259 257 190     3.461993645286    84.88081124   148.37927086
 Q    314 259 257     1.528724958912   149.70073440   359.06025572
 Q    314 259 257     0.826680107418   125.81416418   349.53833224
 Q     93  92  43     3.190313464223   108.13758782   172.37271868
 Q    317  93  92     1.613288566872    78.10923247    92.93583491
 Q    318 317  93     0.855160803592    23.96389364   260.78659534
 Q    318 317  93     1.983960685094   105.65888851    98.36310554
 Q    320 318 317     1.562401996927    88.99996292   187.98212268
 Q    320 318 317     0.839166252896    79.70290157   210.07370483
 Q     81  80  25     1.995720421302   114.68854566   182.84594854
 Q    323  81  80     1.529803909003   114.37253390    75.26213658
 Q    324 323  81     0.830963296422    24.26556146   243.41796821
 Q    113  41  31     2.558945095152    81.75054082   304.48475278
 Q    326 113  41     1.502065244921    57.19228898   342.10111494
 Q    327 326 113     0.823043133742    24.16851693    49.46598260
 Q    156 155  85     3.377661913217   100.08406667   269.17600720
 Q    329 156 155     1.599062225181   110.32453232    83.41554790
 Q    329 156 155     0.845754101379    95.97371308   101.96307263
 Q    222 221 153     2.561464424894   148.77778501   276.26150052
 Q    332 222 221     1.464854941624    81.84888062   183.20280847
 Q    333 332 222     0.807650914690    29.03545037    28.41920521
 Q     47  22  20     1.973980749653   108.98023386     1.43680486
 Q    335  47  22     1.546221200217   123.67513397   174.83318895
 Q    336 335  47     0.856212590424    26.16812661   164.14892491
 Q    238 236 237     2.131525275478   120.11007129   148.96792366
 Q    338 238 236     1.456228004126   156.81481310   355.39097195
 Q    339 338 238     0.806783738061    27.46983120   194.56977060
 Q    327 326 113     2.106252596438    87.26794580   275.13758395
 Q    341 327 326     1.585528303122   148.24768833   295.11158423
 Q    341 327 326     0.859360227146   131.56503735   319.91507684
 Q    167 151 150     2.325854681617   168.74525619    27.16358743
 Q    344 167 169     1.525942331807    66.76745276   206.72139835
 Q    345 344 167     0.843563868359    25.95472807   298.25018675
 Q    151 150 149     1.903628114943   109.48088336   193.17613682
 Q    347 151 150     1.571655178466   151.67361275   331.09343681
 Q    348 347 151     0.857438044409    23.98861034   131.70791487
 Q    256 255 254     1.772258446164    88.18989802   235.04066433
 Q    350 256 255     1.537465446766   131.16401712   326.73646000
 Q    351 350 256     0.835044908972    25.04913158   163.84431175
 Q     41  31  29     2.157869319491   107.38286172   247.91618685
 Q    353  41  31     1.510297983843   106.41176474   269.46203220
 Q    353  41  31     0.830000000000   129.78098796   282.44316787
 Q    112 110 105     2.452651626302   134.15505239   332.91563652
 Q    356 112 110     1.560448653433   135.83035558   185.18495213
 Q    356 112 110     0.843148859929   159.61966703   184.94619247
 Q     94  92  43     2.712213118470   159.02473595   136.22460626
 Q    359  94  92     1.620617166391    58.57367616    81.11878011
 Q    359  94  92     0.864754300365    41.06676814    97.45639102
 Q    230 227  61     2.196474447837   149.97576314   248.78752679
 Q    362 230 227     1.559294712362    76.96302106    39.49280521
 Q    362 230 227     0.825166649835    66.97882804    63.68146608
 Q    255 254  54     3.799197283638   112.48707506   172.43269960
 Q    365 255 254     1.552868313799    89.32210612   278.85310437
 Q    365 255 254     0.835523787812    71.52905050   294.37790111
 Q    135 134 127     3.229396228399   112.12465095   307.23440493
 Q    368 135 134     1.541881966948   113.40830686   271.53782337
 Q    368 135 134     0.855336191214   131.02256783   249.15467529
 Q     79  77  76     2.756029753105   152.44332062   284.28907597
 Q    371  79  77     1.512944149663    54.74719533    60.26511593
 Q    372 371  79     0.823953882205    25.24896049   355.07326000
 Q    241 239  65     1.981993945500   107.19530947    46.31942907
 Q    374 241 239     1.496863387220   125.46645146   268.23908302
 Q    375 374 241     0.821583836258    26.71731393   157.97617450
 Q    317  93  92     2.364170044646   127.96056448   219.63340922
 Q    377 317  93     1.557626399365    64.38538678    60.16341014
 Q    377 317  93     0.834925146345    47.65142688    40.09393192
 Q    254  54  53     2.630513257902   133.13812252     5.24191666
 Q    380 254  54     1.479729705048    70.27695213   113.73111008
 Q    380 254  54     0.825408989532    49.89837767   134.05292258
 Q     75  74  60     2.779388421937   108.24494590   105.72305571
 Q    383  75  74     1.551515388258   153.17450301   353.06830262
 Q    383  75  74     0.836719785830   162.06006652    57.79319603
 Q    115 114 113     2.382729527244   110.41062697   140.48853839
 Q    386 115 114     1.581138830084   134.43555862    44.54302731
 Q    387 386 115     0.866890996608    25.33942548   229.20860630
 Q    262 261 260     2.053022162569   108.25350705   173.78910698
 Q    389 262 261     1.665232716469   166.90815401   289.70607827
 Q    390 389 262     0.876698351772    21.93726399   202.35639384
 Q    343 341 327     1.995269405369    97.73911273   332.37688332
 Q    392 343 341     1.534470592745   147.27788549   357.04926222
 Q    392 343 341     0.841546195999   165.52349775    49.64558604
 Q    368 135 134     2.434974332514    51.19342846    88.30547955
 Q    395 368 135     1.522399421965    78.14895613   311.44563826
 Q    396 395 368     0.833906469576    25.70542933   346.55495810
 Q    280 279 278     2.208393080953   102.01799108   195.52325361
 Q    398 280 279     1.473295625460   164.91507726     1.30978667
 Q    399 398 280     0.796994353807    27.06733983   128.19809314
 Q    131  88  86     2.548803640926   173.77860027   359.95817218
 Q    401 131 133     1.469081345603    68.24530839   163.62393473
 Q    401 131 133     0.815965685553    63.24648509   192.98000130
 Q    243 242 186     2.420950226667   142.15574321   231.25287969
 Q    404 243 242     1.564257012131    75.34345414   180.07384585
 Q    404 243 242     0.816394512475    54.09412801   190.40587318
 Q    287 259 257     2.786844093235    78.44899570   308.86367307
 Q    407 287 259     1.597435444705    55.11853109   116.55688886
 Q    408 407 287     0.856971411425    22.84214562   125.21102602
 Q    376 375 374     2.186092404268   105.13366374   271.74754128
 Q    410 376 375     1.479019945775   156.47749023   352.06968195
 Q    410 376 375     0.820060973343   151.64898683   291.74054911
 Q    196 195 194     1.891480901305   127.06120435   206.90032724
 Q    413 196 195     1.562593997173   146.62147733    59.62352598
 Q    414 413 196     0.855745289207    24.73496273   194.98994898
 Q    363 362 230     2.154622936850   122.80460921   144.46023759
 Q    416 363 362     1.500966355386    69.27620079    41.48190803
 Q    416 363 362     0.816026960339    89.07448370    59.33061965
 Q    298 296 206     1.885470763496   122.58141196   280.52127252
 Q    419 298 296     1.547126368465   137.63147818    91.00815780
 Q    420 419 298     0.847230783199    24.15544188   188.92985746
 Q    265 264 263     2.093179399860    93.09650571   136.79779706
 Q    422 265 264     1.689171394501   126.76983275   289.76508815
 Q    423 422 265     0.884364178379    19.39148299   144.56301452
 Q    163 162 161     2.040833163196   136.53182202   179.15888220
 Q    425 163 162     1.645053190629   153.82526122   356.71188148
 Q    426 425 163     0.869079973305    20.43629128   181.52885934
 Q    175 173  94     1.910261762168   109.49215719   262.92132689
 Q    428 175 173     1.618981161101   159.94230981   141.51353333
 Q    429 428 175     0.842911620515    23.24317136   199.94397978
 Q    125  63  62     2.764886977799    91.64442767   147.81901400
 Q    431 125  63     1.591005971076    94.76869910   335.78963288
 Q    432 431 125     0.840832920383    20.55522409   137.66032209
 Q     71  47  22     2.101570841062   109.68305737    71.75581849
 Q    434  71  47     1.604805284139   119.07821600   144.90252450
 Q    434  71  47     0.855686858611   132.03908831   122.79575834
 Q    124 122  72     1.991130332248   123.59469722   146.45129963
 Q    437 124 122     1.541784680168   143.94299173   146.90181402
 Q    438 437 124     0.819390017025    24.23342419   190.90411246
 Q    401 131 133     2.368459414894    99.98970191    20.13930021
 Q    440 401 131     1.577783255077    70.07993664    35.01120717
 Q    440 401 131     0.852936105462    62.65333986    10.97379016
 Q    218 208 207     2.356289455903   108.82751516   326.39712462
 Q    443 218 208     1.508011936292    65.96403101   166.49316663
 Q    443 218 208     0.827345151675    66.76084987   137.37477344
 Q    278 202 201     3.040723598093    97.30089073   297.83724618
 Q    446 278 202     1.481924424524   110.92034721   129.76449153
 Q    446 278 202     0.826135582093   116.41156672   100.50734076
 Q    174 173  94     1.966392636276   126.81456601   145.86271745
 Q    449 174 173     1.520427571442    91.31285037   214.98370890
 Q    449 174 173     0.825469563340    83.32770762   191.21595406
 Q    374 241 239     1.713009048429   116.26417188    90.90175470
 Q    452 374 241     1.417074451114   114.82590700    60.25537977
 Q    452 374 241     0.803118920210   124.55897625    29.32106243
 Q    206 156 155     2.075716743682    69.73724242   214.17527622
 Q    455 206 156     1.623422311045    76.87139670   143.03984830
 Q    455 206 156     0.869597608092    62.75999547   161.05456604
 Q     90  89   3     2.350276579469   137.00221958    83.71774492
 Q    458  90  89     1.447791421442   140.09630565    45.39531916
 Q    459 458  90     0.800812087821    26.55475269   256.60823984
 Q    385 383  75     2.120424485805   123.10020386   106.01785250
 Q    461 385 383     1.503894943139   105.28018829    39.54769622
 Q    461 385 383     0.835104783845   130.61381819    33.20413094
 Q    314 259 257     2.217678966848    76.21892017   127.06876051
 Q    464 314 259     1.541363033163    68.23840215     1.02150228
 Q    465 464 314     0.846758525201    25.53263911    60.71454358
 Q    293 107  41     2.488232304267   103.74226396   145.41144843
 Q    467 293 107     1.652422464142    47.65034711   209.10248422
 Q    467 293 107     0.881192374002    34.88512155   182.78091841
 Q    310 308  56     2.069903379388   113.56373863   291.20862679
 Q    470 310 308     1.557080601639   129.96963935    87.34977267
 Q    471 470 310     0.846463230152    24.80633508   139.54344121
 Q     89   3   1     2.128919913947   178.18003990   210.29930261
 Q    473  89  90     1.583824485226   117.72935030   207.06196084
 Q    473  89  90     0.844926032266   135.26958744   190.04575149
 Q    109 108 107     2.009004728715    93.05639326   157.57943406
 Q    476 109 108     1.516443206981   151.11794178    91.66260876
 Q    476 109 108     0.831925477432   171.66771152    33.52368522
 Q    153 152  56     2.008033864256    89.65911334   183.91066788
 Q    479 153 152     1.644506004854   153.84924924    98.19904667
 Q    479 153 152     0.882609766545   160.90566288   155.90553349
 Q    371  79  77     2.228990803032   167.01177807    84.48360076
 Q    482 371 373     1.560448653433    79.12879566   187.12785263
 Q    482 371 373     0.845517592957    57.76714857   201.61402004
 Q     87  86  28     1.913164917094   144.52609879   163.37862789
 Q    485  87  86     1.584550409422    69.94440173    93.26677276
 Q    485  87  86     0.849176071260    64.00721355   117.40552676
 Q    243 242 186     2.367467000826    79.80531393   186.07011417
 Q    488 243 242     1.460992813124   155.09483664   285.80604712
 Q    489 488 243     0.811480129147    26.22840046    63.11027851
 Q    426 425 163     2.196861397540   157.33658814    55.14768105
 Q    491 426 425     1.538473269186    87.91779260   236.97332334
 Q    491 426 425     0.845872330792    63.22243802   234.33253032
 Q    292 291 290     1.971649055993    85.41038194   136.85254237
 Q    494 292 291     1.558396611906   147.49604345   297.76144499
 Q    495 494 292     0.846522297403    23.91069632   194.77533077
 Q    169 168 167     1.890529026490   107.79535245   120.20648870
 Q    497 169 168     1.528430567608   139.50533589   115.24514911
 Q    498 497 169     0.847938677028    25.95467403   186.77840881
 Q    448 446 278     2.005143386394   104.82321619   317.27236905
 Q    500 448 446     1.506651917332   144.30820793   219.56709544
 Q    501 500 448     0.839166252896    26.36701426   148.16907793
 Q    182 147 146     2.697313478259   151.49354681   346.25387102
 Q    503 182 147     1.496696361992    73.98027884   290.45559459
 Q    504 503 182     0.820792300159    27.15174149   329.24818061
 Q    106 105 104     1.949794861005   113.74339293   239.65877609
 Q    506 106 105     1.605926523848   154.68767382   129.77588160
 Q    507 506 106     0.868216562846    22.84729342   157.45561545
 Q    425 163 162     2.172394991708   100.89534319   269.82188713
 Q    509 425 163     1.520953648209    88.84676230    23.75781659
 Q    510 509 425     0.840832920383    25.65434772   208.88998760
 Q    124 122  72     2.109241569854   103.63945426    44.25390111
 Q    512 124 122     1.510264877430   135.30866169   135.63713565
 Q    513 512 124     0.824621125124    25.07743776   156.30032936
 Q     38  13  10     1.906016789013   134.70116724   268.56569712
 Q    515  38  13     1.593925970677   147.11712666   262.05611788
 Q    516 515  38     0.864465152565    23.43851028   216.96033851
 Q    381 380 254     2.246886735018   152.43586360   194.44080441
 Q    518 381 380     1.610310529060    76.14387166    22.18061786
 Q    518 381 380     0.866833317311    64.54875671     0.04634255
 Q    358 356 112     1.882817038376   125.79477561   162.07992322
 Q    521 358 356     1.532155344604   130.24172779   263.52557043
 Q    522 521 358     0.833366666000    24.67057227   183.25188953
 Q    121 120 119     1.861021225027    89.28594104   153.31769696
 Q    524 121 120     1.561601741802   155.31968956    23.86869585
 Q    525 524 121     0.842496290793    25.00804757   159.72214731
 Q    404 243 242     2.156664090673    75.68216779    90.95267842
 Q    527 404 243     1.568534347727    97.86327764   162.16696921
 Q    527 404 243     0.840595027347   119.35828513   153.77120541
 Q    355 353  41     2.288099648180   121.53578374    99.41843569
 Q    530 355 353     1.663099515964   172.36483637    37.22074354
 Q    531 530 355     0.879829528943    20.41934726   257.99253997
 Q    429 428 175     2.238146554630   135.12281949   309.29282658
 Q    533 429 428     1.545768417325    88.86880207   179.64950824
 Q    534 533 429     0.832346081867    23.71158313    75.93100699
 Q    517 516 515     2.048169914826    86.23705787   252.43579989
 Q    536 517 516     1.533916555749    86.60774837    70.53479429
 Q    537 536 517     0.845813218152    25.73699671   181.57866936
 Q    367 365 255     2.248243759026    97.00224868   322.63932067
 Q    539 367 365     1.566045976337   102.70089765    21.48819109
 Q    540 539 367     0.846226919922    22.62992054   143.55726044
 Q    391 390 389     2.071545316907   117.92438913   159.96800346
 Q    542 391 390     1.556727336434   155.12685776   354.84195177
 Q    542 391 390     0.850999412456   179.17251812    78.16508190
 Q    140  81  80     2.419111407108   144.74778777    14.92072160
 Q    545 140  81     1.504426801144    71.65914760   272.68720790
 Q    545 140  81     0.827586853448    58.88370605   298.32647823
 Q     71  47  22     1.854750657097   129.25954843   332.89284223
 Q    548  71  47     1.485833099645   137.09455502   110.20204346
 Q    549 548  71     0.826619622317    26.30857786   170.98824247
 Q    179 104  91     2.094015281702   154.74325442   345.76839164
 Q    551 179 104     1.485159924049   109.81846255   101.92058342
 Q    551 179 104     0.826196102629   136.61335048   106.36266833
 Q    259 257 190     1.919114379082   112.68959968   257.91735804
 Q    554 259 257     1.525057375970   154.77650590   184.71865282
 Q    554 259 257     0.841724420461   171.00507815   264.21008046
 Q    505 504 503     1.897630100942   108.15429639   207.33024101
 Q    557 505 504     1.606300096495   145.33536592    46.73435023
 Q    558 557 505     0.866775634175    24.81963440   209.34871396
 Q    559 558 557     2.207940216582   100.25163191   113.62114674
 Q    560 559 558     1.557465890477   136.34986335    31.46216509
 Q    561 560 559     0.851645466142    25.28817315   126.24407186
 Q    435 434  71     2.049609718947   140.54256262   254.74695164
 Q    563 435 434     1.486472334085   127.13333278    96.60105362
 Q    563 435 434     0.828552955459   111.59445302   122.63048867
 Q    289 287 259     2.159722204359   110.25824124   173.70997100
 Q    566 289 287     1.611862276995   125.75658756    20.72724223
 Q    567 566 289     0.873441469132    23.07786023   182.00504484
 Q    521 358 356     2.180917238228   123.59373349   100.96524515
 Q    569 521 358     1.513803157613   153.82044641    34.36320240
 Q    569 521 358     0.821766390162   149.65052439   340.93010218
 Q    354 353  41     2.564546743579   148.12905720    15.09281051
 Q    572 354 353     1.523187447427    69.70671949   274.42629239
 Q    573 572 354     0.825953993876    25.97477366   294.53601309
 Q    154 152  56     2.003846301491    99.30439276   295.19671254
 Q    575 154 152     1.616570443872   140.44250769    94.53001893
 Q    576 575 154     0.855686858611    21.50296437   181.79684021
 Q    430 429 428     2.448244268859    96.21191815   114.78902280
 Q    578 430 429     1.609316625155   130.15045100   223.11402575
 Q    579 578 430     0.865967666833    22.88719862   153.76266430
 Q    211 210 209     2.047168776628   104.64652447   160.63662662
 Q    581 211 210     1.496061496062   146.34325337    70.59901916
 Q    582 581 211     0.825772365728    26.85201068   174.04306447
 Q    260 120 119     2.053411795038   138.48845908   208.72533866
 Q    584 260 120     1.538505768595    71.78900434   213.35703749
 Q    585 584 260     0.837257427557    23.98480472   266.84792581
 Q     56  25  23     1.824499931488   119.19615507   117.71095791
 Q    587  56  25     1.544635879423   156.90881310   102.68063061
 Q    587  56  25     0.829578206078   175.17424063   358.22387548
 Q    412 410 376     2.147393769200   108.03500010   318.91292757
 Q    590 412 410     1.530000000000   135.93978538   359.62720390
 Q    590 412 410     0.829939756850   159.89431451     5.93330968

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.142486119586     0.00000000     0.00000000
 H      1   2   0     1.999451702878   108.67969587     0.00000000
 C      1   2   3     2.958975638080   116.90402851   240.74866303
 H      4   1   2     2.044051341731   103.70933840    58.12085008
 H      4   1   2     2.103885665973   112.64513998   168.52748051
 C      4   1   2     2.893873564283   117.70473484   298.34645318
 H      7   4   1     2.103121712387   111.47729986   336.03274169
 H      7   4   1     2.063179418902   109.43811376   208.46804059
 C      7   4   1     2.869025009498   105.92703017    91.61415566
 H     10   7   4     2.083332002426   112.18456280   303.36383058
 H     10   7   4     2.125332901680   114.09894006   189.21513745
 O     10   7   4     2.721271247546   118.17518538    70.74551712
 H     13  10   7     1.850774274429   108.47809838   167.62513416
 O      1   2   3     2.600073631416   112.77217965   112.85896316
 H     15   1   2     1.746131489469   110.60415996     5.22698114
 O      6   4   1     5.187392895163   152.01944259   333.41492731
 H     17   6   4     1.813152589068    92.76381540   189.37121575
 H     17   6   4     1.798916056197    60.71568159   278.88569490
 O     16  15   1     5.630686285963   159.43103982    78.95287890
 H     20  16  15     1.847394567458    45.82088611   155.24675064
 H     20  16  15     1.822973658574   112.91537314    74.75488586
 O     15   1   2     5.389166300074   139.17285144   133.04615664
 H     23  15   1     1.903002069302    19.71601024   349.96889901
 H     23  15   1     1.770099519586    90.15872063   157.19088509
 O     23  15   1     5.480531593538    94.87799662   280.87371947
 H     26  23  15     1.919165521227    12.92750507   305.05011482
 H     26  23  15     1.895481035748    88.69010127   153.82777467
 O     14  13  10     3.188545383072   157.37935290   248.50110514
 H     29  14  13     1.746540467455   123.56954466   212.23168006
 H     29  14  13     1.735875724210    84.32745930   112.16027063
 O     11  10   7     7.138864114655   147.61483745   126.77588252
 H     32  11  10     1.829621873752    31.63141891   133.23056827
 H     32  11  10     1.770099519586    75.83072797   309.57207939
 O     23  15   1     5.231709446763   117.22272161    34.53237518
 H     35  23  15     1.864423378934   105.85199945   225.12331498
 H     35  23  15     1.898869187274    12.46704965   142.97205619
 O     13  10   7     5.630939966188   116.31336020    55.57087416
 H     38  13  10     1.828743350647     3.78987994   143.17031840
 H     38  13  10     1.857899699892   100.87270886    36.97401396
 O     31  29  14     5.490296758245   119.02548358   192.97506767
 H     41  31  29     1.801296625464    48.79077775   166.21094942
 H     41  31  29     1.854051519083    49.51973482   318.06712602
 O     29  14  13     6.094652431478   135.44929026     0.91829581
 H     44  29  14     1.784565953738    12.38492733    51.32760683
 H     44  29  14     1.867007340918    88.66205640   254.81541394
 O     22  20  16     3.857032422132   146.05529136   257.73323720
 H     47  22  20     1.848167616793   122.00990263   206.77327593
 H     47  22  20     1.762011291209    98.73453323    86.29107191
 O     46  44  29     5.222007802875   132.12369935   301.31240000
 H     50  46  44     1.831182651919    81.23375703   283.36628685
 H     50  46  44     1.830792582120    83.08984501    19.61862468
 O     21  20  16     3.195034587027   163.93270528   292.91852925
 H     53  21  20     1.816989120551   108.36514343   194.70887358
 H     53  21  20     1.815219421297   143.32678530    21.26808679
 O     25  23  15     6.008526810086    89.21122660   147.96962725
 H     56  25  23     1.823267473333    86.11599127    12.34607982
 H     56  25  23     1.936300854155    28.01836549   232.09931733
 O     31  29  14     3.590678567481   162.30164917   304.49660868
 H     59  31  29     1.845847497518   109.66577242   110.28122417
 H     59  31  29     1.859340714380   128.48339516   336.01676098
 O     39  38  40     4.894573089455   113.46586944   186.44140817
 H     62  39  38     1.823365401065   113.85471946    95.33453078
 H     62  39  38     1.839549146529    48.76280600   182.33588484
 O     19  17   6     5.937139390200   137.47832729   213.89267931
 H     65  19  17     1.846234386539    33.38839708   206.33012572
 H     65  19  17     1.827278206854    74.13884841     0.80635448
 O     66  65  19     3.433690106259   165.90949990   120.63683161
 H     68  66  65     1.871496838333    89.15939942    82.91954902
 H     68  66  65     1.755005254353   122.43203361   333.85288106
 O     47  22  20     5.351929945861    74.59330835   279.33519290
 H     71  47  22     1.814727531896   106.54522147   188.54072809
 H     71  47  22     1.795339283740     0.80024426   339.84365307
 O     60  59  31     3.543173509671   147.26129595    20.18561832
 H     74  60  59     1.836148778145   100.78486480    59.07994668
 H     74  60  59     1.871115172817    95.68178728   179.48896529
 O     76  74  60     3.301346688317   168.25892493   155.78189360
 H     77  76  74     1.867198603259   126.51791988   246.03343251
 H     77  76  74     1.789362108287   133.61061195    62.23144930
 O     25  23  15     3.291000245763   153.35972955   125.53561155
 H     80  25  23     1.889537151858   141.70165161   296.54293880
 H     80  25  23     1.793846857023   102.72339604   162.92209366
 O     18  17   6     3.501147989252   154.56117603   254.81822975
 H     83  18  17     1.817578637396   105.90690881    49.85104141
 H     83  18  17     1.821405846065   112.41754239   159.70390822
 O     28  26  23     3.781388741036   166.22615387   120.66671837
 H     86  28  26     1.855591749064   136.57742651    41.09024252
 H     86  28  26     1.873880486595   114.06748531   206.24199030
 O      3   1   2     5.421011350521   116.47851073     6.73250790
 H     89   3   1     1.846911247311    91.82319103    63.34284363
 H     89   3   1     1.847104590546    77.35745238   168.68787809
 O     43  41  31     3.427756935140   160.07336696   229.85685796
 H     92  43  41     1.865476536240    93.29439189   309.45687344
 H     92  43  41     1.727213821467   131.21187936    52.28561302
 O     69  68  66     3.778223746188   157.06988403    82.05109187
 H     95  69  68     1.812758639560   111.67930263    89.33112556
 H     95  69  68     1.843911834761   107.74836501   327.88277291
 O     17   6   4     5.362328912802    84.84929808    44.70368056
 H     98  17   6     1.830695051684    96.70575803     5.59263662
 H     98  17   6     1.839355009106     4.99393279   186.54105648
 Q     87  86  28     7.492734333326   104.79477364   216.23997694
 Q    101  87  86     2.913979757483    79.76291394    39.19012190
 Q    102 101  87     1.596678804403    24.62437254    43.38336194
 Q     91  89   3     9.618576078906   112.90946809   234.07756539
 Q    104  91  89     3.000858920468   123.28974809    45.66996292
 Q    105 104  91     1.630320083974    23.92356165   315.11464480
 Q     41  31  29     6.255792732155   116.24209535    52.56550299
 Q    107  41  31     2.915082493476    97.12952729   328.13818984
 Q    108 107  41     1.589505705972    25.01625004   230.84971653
 Q    105 104  91     9.499610232825   109.98878617    79.80094937
 Q    110 105 104     3.154710868170   138.80728765    43.86100145
 Q    110 105 104     1.684084235656   127.51430770    18.10177201
 Q     41  31  29     7.589973921451   152.28447014   180.25969722
 Q    113  41  31     3.010541914305   131.47056285   181.04131296
 Q    114 113  41     1.575061509622    23.22857667   289.88990013
 Q     91  89   3    13.551774092131    96.86949779   148.53959025
 Q    116  91  89     2.857988218499    35.47159155   189.33705267
 Q    117 116  91     1.577213930426    25.09733160     2.53783326
 Q    106 105 104     6.672981273319   124.39435516   193.99900718
 Q    119 106 105     2.795006527795   134.80963111   305.76442941
 Q    120 119 106     1.523663107869    25.58599150   284.80604345
 Q     72  71  47     5.186291318585   101.64993614   274.44660034
 Q    122  72  71     2.763526607836    90.84372903    73.67910371
 Q    122  72  71     1.556588419699   100.49045266    99.68979611
 Q     63  62  39    11.146405071269   121.62415960   264.99472968
 Q    125  63  62     2.977683150360    87.70244290    31.78003181
 Q    125  63  62     1.573133163095    80.25054960    10.12644603
 Q     67  65  19     9.112105792947   120.70937741   280.12431552
 Q    128  67  65     3.139278212826    55.98553822    22.71158272
 Q    129 128  67     1.673341554401    22.59540916   292.16275478
 Q     88  86  28     4.527659200499   166.23407843   159.98985124
 Q    131  88  86     3.009414825934    76.48338735   162.36427499
 Q    132 131  88     1.615246107443    24.53472735    38.73880988
 Q    127 125  63     4.177064256803   131.91374176   302.56855118
 Q    134 127 125     2.911037085935   130.44710724    36.60983862
 Q    135 134 127     1.565053797259    23.27102089   192.13333927
 Q    131  88  86     4.784740297950   102.55012296   292.01463352
 Q    137 131  88     2.727104633120   135.05697903   100.38362858
 Q    138 137 131     1.530211498292    28.93482455    45.70501235
 Q     81  80  25     5.365291590057   160.44139670   132.75121691
 Q    140  81  80     3.073057276640    55.39808587   162.44570693
 Q    141 140  81     1.636769030404    20.96120445    19.24253790
 Q    118 117 116     6.541537520000   100.18332747   212.66166931
 Q    143 118 117     2.872445884932    29.11814484   140.46969342
 Q    143 118 117     1.601926093575    56.24025491   130.97261632
 Q     87  86  28    11.173604030895   112.87259395    92.73906652
 Q    146  87  86     2.926575125153    52.84664325    26.45175598
 Q    147 146  87     1.581397079268    23.51153082    54.31703446
 Q    118 117 116     3.964688663647   106.28072951   113.45714281
 Q    149 118 117     3.149782912751   167.85481340   206.63657316
 Q    150 149 118     1.663066365188    19.79451472   184.19638540
 Q     56  25  23     6.323245030734    83.10956726   129.32965132
 Q    152  56  25     3.036996266638   116.66843653     8.21296511
 Q    152  56  25     1.637859555564   124.43153284   343.59138374
 Q     85  83  18    10.810389725145   131.40920277   179.93981394
 Q    155  85  83     2.993054177737   129.63234152   156.28510173
 Q    155  85  83     1.586244716688   109.74055716   166.15857680
 Q    150 149 151     7.565161663733   101.27733662   300.56909925
 Q    158 150 149     2.846720479706    27.97899322    81.09803284
 Q    158 150 149     1.563455754893    21.83986352   142.85322110
 Q     79  77  76    10.602609881483   143.67750170    26.69746436
 Q    161  79  77     2.992338221698    60.61303781   268.51953868
 Q    162 161  79     1.609487635968    23.80675088   288.10783850
 Q     46  44  29     5.589054729297   120.05159852   123.68106601
 Q    164  46  44     2.738538536347    86.61997180    29.27504021
 Q    164  46  44     1.513787409595   113.39654835    22.42334105
 Q    151 150 149     6.391410263825    83.83992486   110.29044011
 Q    167 151 150     2.989711582686    18.39176222   138.54191833
 Q    168 167 151     1.630101028537    23.90081865   155.40323763
 Q    134 127 125     5.929706471369    77.10893199   101.51306094
 Q    170 134 127     3.085350482614   146.67159477   218.17876649
 Q    170 134 127     1.633820976657   152.02779636   262.36793127
 Q     94  92  43    11.711790202424   149.23377256   188.65398680
 Q    173  94  92     3.048732133330    38.02146060   115.51812718
 Q    173  94  92     1.627908852951    29.06520032    78.31028485
 Q    147 146  87     4.677177165062   114.92874287    17.29272525
 Q    176 147 146     2.911773032625   111.06923624   116.19046790
 Q    176 147 146     1.584442677234   131.42345884    96.31341720
 Q    104  91  89     6.851293248348    48.91386517   175.54494169
 Q    179 104  91     2.950515534393    84.44160268    60.52247943
 Q    179 104  91     1.612590906567    87.72153065    86.06324145
 Q    147 146  87     5.522722605719   159.12075224   190.62883863
 Q    182 147 146     2.856550928637    54.15161176   119.33936932
 Q    182 147 146     1.528810633032    42.07035734    89.03882320
 Q    176 147 146     3.301022162534   104.95882133   242.97623026
 Q    185 176 147     3.077760005407    86.90313318    33.61227610
 Q    186 185 176     1.635459440358    22.41948858   269.40287122
 Q     67  65  19     7.774058624580   147.11775290   144.26365418
 Q    188  67  65     2.992815544755   143.97105821   168.57819665
 Q    189 188  67     1.622305397489    23.39891053   350.87856233
 Q    173  94  92     3.821687870029    90.34559409   203.96402580
 Q    191 173  94     2.927612128241   108.72307179    20.43854428
 Q    192 191 173     1.582187241675    24.44789889   212.04116628
 Q    179 104  91     4.360847590261    83.06915925   232.79883640
 Q    194 179 104     2.886831146195    90.75902777   254.79521145
 Q    195 194 179     1.556129519801    25.60800107   117.42828487
 Q     71  47  22     7.378769572677   144.60805772   302.78050127
 Q    197  71  47     2.998418398860   107.05805523   237.40875122
 Q    197  71  47     1.627360347644   127.13584456   224.73793777
 Q    159 158 150     4.223273677596   105.91024101   123.08731858
 Q    200 159 158     2.833392121560   116.92201405    90.45714404
 Q    201 200 159     1.547384564176    24.96821937   146.81820870
 Q    111 110 105     9.314758961306   141.66605922   302.22737402
 Q    203 111 110     2.965244661290    92.96962780   297.86828231
 Q    204 203 111     1.615356646099    23.76296259    19.56957129
 Q    156 155  85     5.374435610370   107.63690141    32.23788927
 Q    206 156 155     2.962111808158    60.92302753    40.14948683
 Q    207 206 156     1.608044796022    23.68311888   154.59412297
 Q    110 105 104     4.721668977028    34.53829497    93.75813256
 Q    209 110 105     2.900714226879    62.07574512   133.10049590
 Q    210 209 110     1.608488884624    26.69339528   267.02690184
 Q     93  92  43     4.712584468416   156.20925362   255.82738495
 Q    212  93  92     3.158783362111    69.20982579   132.55070133
 Q    213 212  93     1.663388425617    20.25080318   356.23131577
 Q     91  89   3     4.028708204160   104.85113399   147.40591171
 Q    215  91  89     2.878221024360   113.04729923   221.99459413
 Q    215  91  89     1.555900019096    98.48518442   198.83869215
 Q    208 207 206     6.266429878887    88.34288461   132.18419342
 Q    218 208 207     2.833581167706    14.96798293   234.23009416
 Q    219 218 208     1.558651797257    27.26060906   186.65792009
 Q    153 152  56     4.627244395419   157.80370158   131.82066853
 Q    221 153 152     2.889365922235    62.21759364   178.71194413
 Q    221 153 152     1.580154597173    41.10520812   195.55243835
 Q    180 179 104     6.063812864039   131.17877414    87.30439064
 Q    224 180 179     2.970538885806   106.79520688   359.25584102
 Q    224 180 179     1.571429715748    88.78457372   342.95096962
 Q     61  59  31     4.101271718546   159.20534583   348.50139682
 Q    227  61  59     3.051483512268    77.46856098   201.81906478
 Q    228 227  61     1.631196011551    24.38669886    68.57548616
 Q    227  61  59     4.165721136446   111.49070801    29.28205704
 Q    230 227  61     2.904036290453    72.56164256   123.37112401
 Q    231 230 227     1.571316086932    24.36577710   332.66183448
 Q    146  87  86     7.368865845830   132.20729347     3.60298032
 Q    233 146  87     3.027633794282    72.26386260   293.40927645
 Q    233 146  87     1.606711793751    76.75176928   269.02780462
 Q     98  17   6     3.304265986072   143.75902106   115.02177392
 Q    236  98  17     3.026631061430   156.86003418    62.71318081
 Q    236  98  17     1.636114366410   166.78677640   140.55126910
 Q     65  19  17     8.886013930469   138.99774440   291.98560545
 Q    239  65  19     2.905880240280    76.49428849   164.71292553
 Q    239  65  19     1.574834767879    65.70817480   187.34393155
 Q    186 185 176     4.158342250347   117.39612535   102.98042968
 Q    242 186 185     2.986843523908    78.79421380   210.54769550
 Q    242 186 185     1.603708487554    62.70700930   228.38671228
 Q    129 128  67     4.056049643332    78.74702453   194.95863106
 Q    245 129 128     3.072650530097   110.69283833   213.23348009
 Q    246 245 129     1.652403156888    22.88136257   241.27448737
 Q    117 116  91     4.582537170218   115.81727030   181.23080844
 Q    248 117 116     2.687931998253    70.03390165   198.92527312
 Q    249 248 117     1.490968771005    28.93050191   315.29545962
 Q    135 134 127     4.669727022919   103.19615157   172.53312817
 Q    251 135 134     2.816008989836   131.77451518    98.22987722
 Q    251 135 134     1.512843504649   149.09477562    69.88746787
 Q     54  53  21     4.723899576760   130.82404298    22.44907682
 Q    254  54  53     2.889798466671    73.86086091   174.56507790
 Q    255 254  54     1.583202585298    27.19925527   338.04821201
 Q    190 189 188     5.092242176419    92.33620391   135.87432729
 Q    257 190 189     3.032230317472   117.54564842   213.73749760
 Q    257 190 189     1.651105967241   127.78311428   188.59894566
 Q    120 119 106     6.552664539858   108.14289863   196.88450762
 Q    260 120 119     2.779568100850    30.12798831    63.39639910
 Q    261 260 120     1.526940813487    26.03551070   103.18411378
 Q     48  47  22     4.699798664425   136.18772992   126.48447476
 Q    263  48  47     2.724353355857    76.77280166   153.44908480
 Q    264 263  48     1.530911450222    27.45364931    50.05294793
 Q    242 186 185     4.101881178209   155.54667530    11.93858495
 Q    266 242 186     3.030816745125    84.52431391   359.59835858
 Q    266 242 186     1.636659937924    73.63128321    20.30871539
 Q    192 191 173     5.150916481505   102.74220027   255.15277381
 Q    269 192 191     3.033525513473   143.66034078    20.79526980
 Q    269 192 191     1.596902444547   162.02075068    50.62344565
 Q    153 152  56     7.191146657898    86.93310667   110.04021867
 Q    272 153 152     3.021316931118   121.64108241   116.83018830
 Q    273 272 153     1.612147947925    22.67934040   242.39644915
 Q    104  91  89     4.665289499720   103.03884483   240.77445706
 Q    275 104  91     2.950455017825    70.96395826   304.78124607
 Q    276 275 104     1.626152984727    25.48664215   320.48737266
 Q    202 201 200     6.531621810172   131.99474969   134.17696434
 Q    278 202 201     2.794559311414    12.07344166    65.60675813
 Q    279 278 202     1.553028398733    26.68352013   164.50144557
 Q    179 104  91     4.385264117950    70.00685484   297.61747191
 Q    281 179 104     3.117990856016    80.04375411   196.79919433
 Q    281 179 104     1.660380098913    60.44912361   205.46079559
 Q    234 233 146     6.125773964834   107.60021637   247.19680870
 Q    284 234 233     3.005852824971    96.96658924   207.05042164
 Q    284 234 233     1.603931147533    85.18806065   186.59033294
 Q    259 257 190     4.985081781602    84.26554203   327.96313578
 Q    287 259 257     3.017295603219   135.50506784   219.12187368
 Q    287 259 257     1.634476559233   155.75965688   195.45580813
 Q    213 212  93     8.337911999137   107.86697403    77.28730708
 Q    290 213 212     2.900344873821    71.56198562   240.54868743
 Q    291 290 213     1.563113104689    25.86007335   158.69797161
 Q    107  41  31     3.980599439248    68.67115149   179.30541892
 Q    293 107  41     2.966448723816    67.71735712   356.28120440
 Q    294 293 107     1.602371877942    24.32570058   280.07776935
 Q    206 156 155     4.890850730336   146.24994054   197.21609315
 Q    296 206 156     2.972401650712   102.73203647   230.08036230
 Q    296 206 156     1.581284166692   117.21388915   208.10203251
 Q     50  46  44     3.749142355295    46.12776642   165.76731728
 Q    299  50  46     2.874931237666   150.38109663   274.42233606
 Q    299  50  46     1.579815568828   169.49572858   341.69765948
 Q     62  39  38     3.844187899768    98.65510471   322.62902467
 Q    302  62  39     2.906801776548   140.08423996   240.61127214
 Q    302  62  39     1.588044711271   163.90558272   249.60458990
 Q    166 164  46     4.270404773182   110.70763500   270.40396773
 Q    305 166 164     2.754142129907   149.28557735    46.51956145
 Q    306 305 166     1.521434928956    27.71166759   130.69394686
 Q     56  25  23     3.979522752803   124.82633530   272.46699076
 Q    308  56  25     2.863480753883   143.40316827   200.27853339
 Q    308  56  25     1.524600314237   160.69973429   160.03192534
 Q    165 164  46     4.835040745177   147.67405237    31.44066848
 Q    311 165 164     2.794431522160   117.83796859   130.57419712
 Q    312 311 165     1.550727273749    27.16747916   235.94691908
 Q    259 257 190     6.542219866966    84.88081124   148.37927086
 Q    314 259 257     2.888871506433   149.70073440   359.06025572
 Q    314 259 257     1.562199003380   125.81416418   349.53833224
 Q     93  92  43     6.028818728742   108.13758782   172.37271868
 Q    317  93  92     3.048673566374    78.10923247    92.93583491
 Q    318 317  93     1.616019719253    23.96389364   260.78659534
 Q    318 317  93     3.749142355295   105.65888851    98.36310554
 Q    320 318 317     2.952511885283    88.99996292   187.98212268
 Q    320 318 317     1.585794398803    79.70290157   210.07370483
 Q     81  80  25     3.771365036134   114.68854566   182.84594854
 Q    323  81  80     2.890910426617   114.37253390    75.26213658
 Q    324 323  81     1.570293057577    24.26556146   243.41796821
 Q    113  41  31     4.835705421577    81.75054082   304.48475278
 Q    326 113  41     2.838491948182    57.19228898   342.10111494
 Q    327 326 113     1.555326119177    24.16851693    49.46598260
 Q    156 155  85     6.382855988958   100.08406667   269.17600720
 Q    329 156 155     3.021789676690   110.32453232    83.41554790
 Q    329 156 155     1.598243628248    95.97371308   101.96307263
 Q    222 221 153     4.840466264833   148.77778501   276.26150052
 Q    332 222 221     2.768174665590    81.84888062   183.20280847
 Q    333 332 222     1.526239040576    29.03545037    28.41920521
 Q     47  22  20     3.730283010476   108.98023386     1.43680486
 Q    335  47  22     2.921934610873   123.67513397   174.83318895
 Q    336 335  47     1.618007308316    26.16812661   164.14892491
 Q    238 236 237     4.027999018184   120.11007129   148.96792366
 Q    338 238 236     2.751872116344   156.81481310   355.39097195
 Q    339 338 238     1.524600314237    27.46983120   194.56977060
 Q    327 326 113     3.980240576128    87.26794580   275.13758395
 Q    341 327 326     2.996214270481   148.24768833   295.11158423
 Q    341 327 326     1.623955479690   131.56503735   319.91507684
 Q    167 151 150     4.395228375555   168.74525619    27.16358743
 Q    344 167 169     2.883613103272    66.76745276   206.72139835
 Q    345 344 167     1.594104687669    25.95472807   298.25018675
 Q    151 150 149     3.597335798074   109.48088336   193.17613682
 Q    347 151 150     2.969997864260   151.67361275   331.09343681
 Q    348 347 151     1.620323080738    23.98861034   131.70791487
 Q    256 255 254     3.349083101779    88.18989802   235.04066433
 Q    350 256 255     2.905388634755   131.16401712   326.73646000
 Q    351 350 256     1.578006187482    25.04913158   163.84431175
 Q     41  31  29     4.077782046629   107.38286172   247.91618685
 Q    353  41  31     2.854049570077   106.41176474   269.46203220
 Q    353  41  31     1.568472691155   129.78098796   282.44316787
 Q    112 110 105     4.634839875627   134.15505239   332.91563652
 Q    356 112 110     2.948820601034   135.83035558   185.18495213
 Q    356 112 110     1.593320435394   159.61966703   184.94619247
 Q     94  92  43     5.125340010737   159.02473595   136.22460626
 Q    359  94  92     3.062522612410    58.57367616    81.11878011
 Q    359  94  92     1.634148800821    41.06676814    97.45639102
 Q    230 227  61     4.150735166567   149.97576314   248.78752679
 Q    362 230 227     2.946639968436    76.96302106    39.49280521
 Q    362 230 227     1.559338983034    66.97882804    63.68146608
 Q    255 254  54     7.179442394813   112.48707506   172.43269960
 Q    365 255 254     2.934495835124    89.32210612   278.85310437
 Q    365 255 254     1.578911137342    71.52905050   294.37790111
 Q    135 134 127     6.102674449593   112.12465095   307.23440493
 Q    368 135 134     2.913734648364   113.40830686   271.53782337
 Q    368 135 134     1.616351153825   131.02256783   249.15467529
 Q     79  77  76     5.208141450307   152.44332062   284.28907597
 Q    371  79  77     2.859050098782    54.74719533    60.26511593
 Q    372 371  79     1.557047184348    25.24896049   355.07326000
 Q    241 239  65     3.745425756086   107.19530947    46.31942907
 Q    374 241 239     2.828661861740   125.46645146   268.23908302
 Q    375 374 241     1.552568446584    26.71731393   157.97617450
 Q    317  93  92     4.467633918401   127.96056448   219.63340922
 Q    377 317  93     2.943487313766    64.38538678    60.16341014
 Q    377 317  93     1.577779868917    47.65142688    40.09393192
 Q    254  54  53     4.970949649084   133.13812252     5.24191666
 Q    380 254  54     2.796283894768    70.27695213   113.73111008
 Q    380 254  54     1.559796938692    49.89837767   134.05292258
 Q     75  74  60     5.252282937253   108.24494590   105.72305571
 Q    383  75  74     2.931939176371   153.17450301   353.06830262
 Q    383  75  74     1.581171246053   162.06006652    57.79319603
 Q    115 114 113     4.502706257699   110.41062697   140.48853839
 Q    386 115 114     2.987919368568   134.43555862    44.54302731
 Q    387 386 115     1.638186571551    25.33942548   229.20860630
 Q    262 261 260     3.879649634126   108.25350705   173.78910698
 Q    389 262 261     3.146833783373   166.90815401   289.70607827
 Q    390 389 262     1.656719786910    21.93726399   202.35639384
 Q    343 341 327     3.770512739539    97.73911273   332.37688332
 Q    392 343 341     2.899729180844   147.27788549   357.04926222
 Q    392 343 341     1.590291839481   165.52349775    49.64558604
 Q    368 135 134     4.601434631578    51.19342846    88.30547955
 Q    395 368 135     2.876917973954    78.14895613   311.44563826
 Q    396 395 368     1.575854848803    25.70542933   346.55495810
 Q    280 279 278     4.173258119047   102.01799108   195.52325361
 Q    398 280 279     2.784125246424   164.91507726     1.30978667
 Q    399 398 280     1.506101058976    27.06733983   128.19809314
 Q    131  88  86     4.816540850492   173.77860027   359.95817218
 Q    401 131 133     2.776161411643    68.24530839   163.62393473
 Q    401 131 133     1.541951680372    63.24648509   192.98000130
 Q    243 242 186     4.574932912256   142.15574321   231.25287969
 Q    404 243 242     2.956017355993    75.34345414   180.07384585
 Q    404 243 242     1.542762045815    54.09412801   190.40587318
 Q    287 259 257     5.266372114151    78.44899570   308.86367307
 Q    407 287 259     3.018715507111    55.11853109   116.55688886
 Q    408 407 287     1.619441272193    22.84214562   125.21102602
 Q    376 375 374     4.131115947513   105.13366374   271.74754128
 Q    410 376 375     2.794942644122   156.47749023   352.06968195
 Q    410 376 375     1.549690652735   151.64898683   291.74054911
 Q    196 195 194     3.574380891008   127.06120435   206.90032724
 Q    413 196 195     2.952874713166   146.62147733    59.62352598
 Q    414 413 196     1.617124236994    24.73496273   194.98994898
 Q    363 362 230     4.071647272512   122.80460921   144.46023759
 Q    416 363 362     2.836415347909    69.27620079    41.48190803
 Q    416 363 362     1.542067472937    89.07448370    59.33061965
 Q    298 296 206     3.563023376524   122.58141196   280.52127252
 Q    419 298 296     2.923645130967   137.63147818    91.00815780
 Q    420 419 298     1.601034152474    24.15544188   188.92985746
 Q    265 264 263     3.955535814902    93.09650571   136.79779706
 Q    422 265 264     3.192071328860   126.76983275   289.76508815
 Q    423 422 265     1.671206099787    19.39148299   144.56301452
 Q    163 162 161     3.856615763464   136.53182202   179.15888220
 Q    425 163 162     3.108700006023   153.82526122   356.71188148
 Q    426 425 163     1.642323138022    20.43629128   181.52885934
 Q    175 173  94     3.609871574599   109.49215719   262.92132689
 Q    428 175 173     3.059431010459   159.94230981   141.51353333
 Q    429 428 175     1.592872117874    23.24317136   199.94397978
 Q    125  63  62     5.224879179284    91.64442767   147.81901400
 Q    431 125  63     3.006565562767    94.76869910   335.78963288
 Q    432 431 125     1.588943943909    20.55522409   137.66032209
 Q     71  47  22     3.971393340641   109.68305737    71.75581849
 Q    434  71  47     3.032642485292   119.07821600   144.90252450
 Q    434  71  47     1.617013819171   132.03908831   122.79575834
 Q    124 122  72     3.762691024893   123.59469722   146.45129963
 Q    437 124 122     2.913550802992   143.94299173   146.90181402
 Q    438 437 124     1.548422729046    24.23342419   190.90411246
 Q    401 131 133     4.475739653457    99.98970191    20.13930021
 Q    440 401 131     2.981578250782    70.07993664    35.01120717
 Q    440 401 131     1.611815649056    62.65333986    10.97379016
 Q    218 208 207     4.452741763903   108.82751516   326.39712462
 Q    443 218 208     2.849729566277    65.96403101   166.49316663
 Q    443 218 208     1.563455754893    66.76084987   137.37477344
 Q    278 202 201     5.746134849348    97.30089073   297.83724618
 Q    446 278 202     2.800431313519   110.92034721   129.76449153
 Q    446 278 202     1.561169999643   116.41156672   100.50734076
 Q    174 173  94     3.715943554321   126.81456601   145.86271745
 Q    449 174 173     2.873191716488    91.31285037   214.98370890
 Q    449 174 173     1.559911406599    83.32770762   191.21595406
 Q    374 241 239     3.237117966460   116.26417188    90.90175470
 Q    452 374 241     2.677882623982   114.82590700    60.25537977
 Q    452 374 241     1.517674812168   124.55897625    29.32106243
 Q    206 156 155     3.922536177153    69.73724242   214.17527622
 Q    455 206 156     3.067823567573    76.87139670   143.03984830
 Q    455 206 156     1.643301326008    62.75999547   161.05456604
 Q     90  89   3     4.441379074165   137.00221958    83.71774492
 Q    458  90  89     2.735929285565   140.09630565    45.39531916
 Q    459 458  90     1.513315530715    26.55475269   256.60823984
 Q    385 383  75     4.007021565832   123.10020386   106.01785250
 Q    461 385 383     2.841949576722   105.28018829    39.54769622
 Q    461 385 383     1.578119334594   130.61381819    33.20413094
 Q    314 259 257     4.190805900300    76.21892017   127.06876051
 Q    464 314 259     2.912754005627    68.23840215     1.02150228
 Q    465 464 314     1.600141714192    25.53263911    60.71454358
 Q    293 107  41     4.702077612641   103.74226396   145.41144843
 Q    467 293 107     3.122625914767    47.65034711   209.10248422
 Q    467 293 107     1.665212258164    34.88512155   182.78091841
 Q    310 308  56     3.911550510721   113.56373863   291.20862679
 Q    470 310 308     2.942455905539   129.96963935    87.34977267
 Q    471 470 310     1.599583687422    24.80633508   139.54344121
 Q     89   3   1     4.023075598411   178.18003990   210.29930261
 Q    473  89  90     2.992994521275   117.72935030   207.06196084
 Q    473  89  90     1.596678804403   135.26958744   190.04575149
 Q    109 108 107     3.796468739024    93.05639326   157.57943406
 Q    476 109 108     2.865662358840   151.11794178    91.66260876
 Q    476 109 108     1.572111316178   171.66771152    33.52368522
 Q    153 152  56     3.794634071084    89.65911334   183.91066788
 Q    479 153 152     3.107665974763   153.84924924    98.19904667
 Q    479 153 152     1.667890741894   160.90566288   155.90553349
 Q    371  79  77     4.212182172759   167.01177807    84.48360076
 Q    482 371 373     2.948820601034    79.12879566   187.12785263
 Q    482 371 373     1.597796692101    57.76714857   201.61402004
 Q     87  86  28     3.615357742334   144.52609879   163.37862789
 Q    485  87  86     2.994366319201    69.94440173    93.26677276
 Q    485  87  86     1.604710214160    64.00721355   117.40552676
 Q    243 242 186     4.473864262657    79.80531393   186.07011417
 Q    488 243 242     2.760876300432   155.09483664   285.80604712
 Q    489 488 243     1.533475207206    26.22840046    63.11027851
 Q    426 425 163     4.151466395533   157.33658814    55.14768105
 Q    491 426 425     2.907293143120    87.91779260   236.97332334
 Q    491 426 425     1.598467049459    63.22243802   234.33253032
 Q    292 291 290     3.725876748032    85.41038194   136.85254237
 Q    494 292 291     2.944942804533   147.49604345   297.76144499
 Q    495 494 292     1.599695308349    23.91069632   194.77533077
 Q    169 168 167     3.572582108294   107.79535245   120.20648870
 Q    497 169 168     2.888315187494   139.50533589   115.24514911
 Q    498 497 169     1.602371877942    25.95467403   186.77840881
 Q    448 446 278     3.789171859528   104.82321619   317.27236905
 Q    500 448 446     2.847159502905   144.30820793   219.56709544
 Q    501 500 448     1.585794398803    26.36701426   148.16907793
 Q    182 147 146     5.097183771245   151.49354681   346.25387102
 Q    503 182 147     2.828346229801    73.98027884   290.45559459
 Q    504 503 182     1.551072660131    27.15174149   329.24818061
 Q    106 105 104     3.684578304626   113.74339293   239.65877609
 Q    506 106 105     3.034761321274   154.68767382   129.77588160
 Q    507 506 106     1.640691528713    22.84729342   157.45561545
 Q    425 163 162     4.105231589031   100.89534319   269.82188713
 Q    509 425 163     2.874185857503    88.84676230    23.75781659
 Q    510 509 425     1.588943943909    25.65434772   208.88998760
 Q    124 122  72     3.985888917306   103.63945426    44.25390111
 Q    512 124 122     2.853987008024   135.30866169   135.63713565
 Q    513 512 124     1.558308090729    25.07743776   156.30032936
 Q     38  13  10     3.601849737891   134.70116724   268.56569712
 Q    515  38  13     3.012083562325   147.11712666   262.05611788
 Q    516 515  38     1.633602390667    23.43851028   216.96033851
 Q    381 380 254     4.246000583125   152.43586360   194.44080441
 Q    518 381 380     3.043045890492    76.14387166    22.18061786
 Q    518 381 380     1.638077573476    64.54875671     0.04634255
 Q    358 356 112     3.558008562812   125.79477561   162.07992322
 Q    521 358 356     2.895353995926   130.24172779   263.52557043
 Q    522 521 358     1.574834767879    24.67057227   183.25188953
 Q    121 120 119     3.516820444715    89.28594104   153.31769696
 Q    524 121 120     2.950999622261   155.31968956    23.86869585
 Q    525 524 121     1.592087258443    25.00804757   159.72214731
 Q    404 243 242     4.075504494235    75.68216779    90.95267842
 Q    527 404 243     2.964100348853    97.86327764   162.16696921
 Q    527 404 243     1.588494391221   119.35828513   153.77120541
 Q    355 353  41     4.323881702181   121.53578374    99.41843569
 Q    530 355 353     3.142802618629   172.36483637    37.22074354
 Q    531 530 355     1.662636854239    20.41934726   257.99253997
 Q    429 428 175     4.229484035829   135.12281949   309.29282658
 Q    533 429 428     2.921078975209    88.86880207   179.64950824
 Q    534 533 429     1.572906143372    23.71158313    75.93100699
 Q    517 516 515     3.870480214759    86.23705787   252.43579989
 Q    536 517 516     2.898682202653    86.60774837    70.53479429
 Q    537 536 517     1.598355342757    25.73699671   181.57866936
 Q    367 365 255     4.248564986857    97.00224868   322.63932067
 Q    539 367 365     2.959398008405   102.70089765    21.48819109
 Q    540 539 367     1.599137125804    22.62992054   143.55726044
 Q    391 390 389     3.914653322962   117.92438913   159.96800346
 Q    542 391 390     2.941788331048   155.12685776   354.84195177
 Q    542 391 390     1.608155829669   179.17251812    78.16508190
 Q    140  81  80     4.571458046879   144.74778777    14.92072160
 Q    545 140  81     2.842954642693    71.65914760   272.68720790
 Q    545 140  81     1.563912505050    58.88370605   298.32647823
 Q     71  47  22     3.504970788623   129.25954843   332.89284223
 Q    548  71  47     2.807817639044   137.09455502   110.20204346
 Q    549 548  71     1.562084703105    26.30857786   170.98824247
 Q    179 104  91     3.957115402662   154.74325442   345.76839164
 Q    551 179 104     2.806545521527   109.81846255   101.92058342
 Q    551 179 104     1.561284366883   136.61335048   106.36266833
 Q    259 257 190     3.626600596136   112.68959968   257.91735804
 Q    554 259 257     2.881940779100   154.77650590   184.71865282
 Q    554 259 257     1.590628634904   171.00507815   264.21008046
 Q    505 504 503     3.586001194265   108.15429639   207.33024101
 Q    557 505 504     3.035467271267   145.33536592    46.73435023
 Q    558 557 505     1.637968568147    24.81963440   209.34871396
 Q    559 558 557     4.172402329411   100.25163191   113.62114674
 Q    560 559 558     2.943183995926   136.34986335    31.46216509
 Q    561 560 559     1.609376694204    25.28817315   126.24407186
 Q    435 434  71     3.873201050232   140.54256262   254.74695164
 Q    563 435 434     2.809025617071   127.13333278    96.60105362
 Q    563 435 434     1.565738173269   111.59445302   122.63048867
 Q    289 287 259     4.081283491587   110.25824124   173.70997100
 Q    566 289 287     3.045978269120   125.75658756    20.72724223
 Q    567 566 289     1.650565170670    23.07786023   182.00504484
 Q    521 358 356     4.121336300999   123.59373349   100.96524515
 Q    569 521 358     2.860673388554   153.82044641    34.36320240
 Q    569 521 358     1.552913423467   149.65052439   340.93010218
 Q    354 353  41     4.846291003003   148.12905720    15.09281051
 Q    572 354 353     2.878407126264    69.70671949   274.42629239
 Q    573 572 354     1.560826847644    25.97477366   294.53601309
 Q    154 152  56     3.786720724289    99.30439276   295.19671254
 Q    575 154 152     3.054875415109   140.44250769    94.53001893
 Q    576 575 154     1.617013819171    21.50296437   181.79684021
 Q    430 429 428     4.626511177085    96.21191815   114.78902280
 Q    578 430 429     3.041167684309   130.15045100   223.11402575
 Q    579 578 430     1.636441731145    22.88719862   153.76266430
 Q    211 210 209     3.868588337741   104.64652447   160.63662662
 Q    581 211 210     2.827146507062   146.34325337    70.59901916
 Q    582 581 211     1.560483620186    26.85201068   174.04306447
 Q    260 120 119     3.880385932785   138.48845908   208.72533866
 Q    584 260 120     2.907354558103    71.78900434   213.35703749
 Q    585 584 260     1.582187241675    23.98480472   266.84792581
 Q     56  25  23     3.447805201871   119.19615507   117.71095791
 Q    587  56  25     2.918938788738   156.90881310   102.68063061
 Q    587  56  25     1.567675616158   175.17424063   358.22387548
 Q    412 410 376     4.057986125477   108.03500010   318.91292757
 Q    590 412 410     2.891280984900   135.93978538   359.62720390
 Q    590 412 410     1.568358848099   159.89431451     5.93330968

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final081.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    592
Number of basis functions                   ...   2692
Number of shells                            ...   1076
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            ...   2392
   # of shells in Aux-J                     ...    840
   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 = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    225514
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    268015
          la=0 lb=0:  59297 shell pairs
          la=1 lb=0:  64880 shell pairs
          la=1 lb=1:  17837 shell pairs
          la=2 lb=0:  33512 shell pairs
          la=2 lb=1:  19215 shell pairs
          la=2 lb=2:   5070 shell pairs
          la=3 lb=0:  13173 shell pairs
          la=3 lb=1:   7732 shell pairs
          la=3 lb=2:   3967 shell pairs
          la=3 lb=3:    831 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4828.385546511821 Eh

SHARK setup successfully completed in   7.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 320.4 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2392
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final081.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4828.3855465118 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.296e-06
Time for diagonalization                   ...    1.023 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.173 sec
Total time needed                          ...    2.237 sec

Time for model grid setup =    1.867 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 (   2.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    329.976905571
     EX              =   -286.020198528
     EC              =    -11.270892525
     EX+EC           =   -297.291091053
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.1 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.9 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   426227
Total number of batches                      ...     6836
Average number of points per batch           ...       62
Average number of grid points per atom       ...      720
Time for grid setup =    6.456 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                  ...    54261
Total number of batches                      ...     1073
Average number of points per batch           ...       50
Average number of grid points per atom       ...       92
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                  ...   118470
Total number of batches                      ...     2024
Average number of points per batch           ...       58
Average number of grid points per atom       ...      200
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                  ...   253057
Total number of batches                      ...     4123
Average number of points per batch           ...       61
Average number of grid points per atom       ...      427
UseSFitting                                  ... on

Time for X-Grid setup             =   11.854 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.202 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2604.6147356309   0.000000000000 1.36869818  0.00123219  0.4007343 0.7000
  1  -2606.1062676400  -1.491532009086 0.99289522  0.00087469  0.1569114 0.7000
                               ***Turning on DIIS***
  2  -2606.5817486130  -0.475480972971 0.45995689  0.00062748  0.0360293 0.0000
  3  -2607.4406863384  -0.858937725476 0.91279674  0.00076276  0.0923915 0.0000
  4  -2607.6018081494  -0.161121810953 0.19163147  0.00017237  0.0152349 0.0000
  5  -2607.6069907267  -0.005182577264 0.04303033  0.00004118  0.0051487 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  -2607.60733590  -0.0003451694  0.000162  0.000162  0.002357  0.000009
               *** Restarting incremental Fock matrix formation ***
  7  -2607.60741460  -0.0000787067  0.000082  0.000220  0.016987  0.000034
  8  -2607.60741689  -0.0000022851  0.000092  0.000070  0.003040  0.000007
  9  -2607.60742217  -0.0000052804  0.000016  0.000038  0.004806  0.000008
 10  -2607.60742226  -0.0000000934  0.000015  0.000012  0.000910  0.000001
 11  -2607.60742237  -0.0000001051  0.000005  0.000009  0.002028  0.000002
 12  -2607.60742241  -0.0000000382  0.000003  0.000002  0.002624  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.138889353 Eh
New exchange energy                            =    -58.138960701 Eh
Exchange energy change after final integration =     -0.000071349 Eh
Total energy after final integration           =  -2607.607493691 Eh
Final COS-X integration done in                =    75.427 sec

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

Total Energy       :        -2607.60749369 Eh          -70956.60727 eV

Components:
Nuclear Repulsion  :         4828.38554651 Eh          131387.05031 eV
Electronic Energy  :        -7435.99304020 Eh         -202343.65758 eV
One Electron Energy:       -13313.90073559 Eh         -362289.65747 eV
Two Electron Energy:         5877.90769539 Eh          159945.99989 eV
Max COSX asymmetry :            0.00002253 Eh               0.00061 eV

Virial components:
Potential Energy   :        -5043.37136214 Eh         -137237.11176 eV
Kinetic Energy     :         2435.76386844 Eh           66280.50450 eV
Virial Ratio       :            2.07055020


DFT components:
N(Alpha)           :      164.999928043284 electrons
N(Beta)            :      164.999928043284 electrons
N(Total)           :      329.999856086568 electrons
E(X)               :     -231.564405100338 Eh       
E(C)               :      -13.374161351413 Eh       
E(XC)              :     -244.938566451750 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    6.2113e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9606e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1594e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1325e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final081.orca.gbw) ****
             **** DENSITY final081.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final081.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final081.orca.gbw) ****
             **** DENSITY final081.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.176356      -521.8152 
   1   2.0000     -19.175553      -521.7933 
   2   2.0000     -19.166638      -521.5507 
   3   2.0000     -19.163668      -521.4699 
   4   2.0000     -19.162855      -521.4478 
   5   2.0000     -19.162622      -521.4415 
   6   2.0000     -19.161594      -521.4135 
   7   2.0000     -19.158325      -521.3245 
   8   2.0000     -19.157889      -521.3127 
   9   2.0000     -19.156765      -521.2821 
  10   2.0000     -19.155564      -521.2494 
  11   2.0000     -19.155438      -521.2460 
  12   2.0000     -19.155160      -521.2384 
  13   2.0000     -19.150127      -521.1014 
  14   2.0000     -19.149643      -521.0883 
  15   2.0000     -19.148716      -521.0630 
  16   2.0000     -19.148398      -521.0544 
  17   2.0000     -19.147283      -521.0241 
  18   2.0000     -19.146781      -521.0104 
  19   2.0000     -19.145101      -520.9647 
  20   2.0000     -19.142987      -520.9072 
  21   2.0000     -19.142660      -520.8983 
  22   2.0000     -19.141118      -520.8563 
  23   2.0000     -19.139751      -520.8191 
  24   2.0000     -19.136366      -520.7270 
  25   2.0000     -19.136233      -520.7234 
  26   2.0000     -19.135489      -520.7031 
  27   2.0000     -19.131404      -520.5920 
  28   2.0000     -19.126275      -520.4524 
  29   2.0000     -19.118446      -520.2394 
  30   2.0000     -10.233184      -278.4591 
  31   2.0000     -10.225432      -278.2482 
  32   2.0000     -10.182736      -277.0863 
  33   2.0000     -10.176080      -276.9052 
  34   2.0000      -1.083751       -29.4904 
  35   2.0000      -1.081127       -29.4190 
  36   2.0000      -1.071374       -29.1536 
  37   2.0000      -1.062107       -28.9014 
  38   2.0000      -1.052305       -28.6347 
  39   2.0000      -1.049456       -28.5571 
  40   2.0000      -1.046014       -28.4635 
  41   2.0000      -1.044821       -28.4310 
  42   2.0000      -1.043706       -28.4007 
  43   2.0000      -1.039663       -28.2907 
  44   2.0000      -1.038407       -28.2565 
  45   2.0000      -1.038174       -28.2502 
  46   2.0000      -1.031802       -28.0768 
  47   2.0000      -1.031558       -28.0701 
  48   2.0000      -1.030521       -28.0419 
  49   2.0000      -1.029237       -28.0070 
  50   2.0000      -1.028926       -27.9985 
  51   2.0000      -1.023742       -27.8574 
  52   2.0000      -1.023615       -27.8540 
  53   2.0000      -1.023183       -27.8422 
  54   2.0000      -1.022875       -27.8339 
  55   2.0000      -1.020586       -27.7716 
  56   2.0000      -1.020369       -27.7657 
  57   2.0000      -1.018897       -27.7256 
  58   2.0000      -1.018827       -27.7237 
  59   2.0000      -1.015601       -27.6359 
  60   2.0000      -1.012511       -27.5518 
  61   2.0000      -1.011230       -27.5170 
  62   2.0000      -1.000943       -27.2370 
  63   2.0000      -0.996995       -27.1296 
  64   2.0000      -0.804263       -21.8851 
  65   2.0000      -0.730241       -19.8709 
  66   2.0000      -0.656046       -17.8519 
  67   2.0000      -0.597682       -16.2638 
  68   2.0000      -0.588020       -16.0008 
  69   2.0000      -0.587361       -15.9829 
  70   2.0000      -0.586186       -15.9509 
  71   2.0000      -0.574534       -15.6339 
  72   2.0000      -0.574193       -15.6246 
  73   2.0000      -0.569744       -15.5035 
  74   2.0000      -0.569316       -15.4919 
  75   2.0000      -0.565038       -15.3755 
  76   2.0000      -0.559344       -15.2205 
  77   2.0000      -0.558133       -15.1876 
  78   2.0000      -0.557558       -15.1719 
  79   2.0000      -0.551585       -15.0094 
  80   2.0000      -0.549904       -14.9637 
  81   2.0000      -0.548155       -14.9161 
  82   2.0000      -0.547628       -14.9017 
  83   2.0000      -0.543903       -14.8004 
  84   2.0000      -0.542499       -14.7621 
  85   2.0000      -0.542284       -14.7563 
  86   2.0000      -0.540408       -14.7053 
  87   2.0000      -0.535950       -14.5839 
  88   2.0000      -0.533149       -14.5077 
  89   2.0000      -0.530594       -14.4382 
  90   2.0000      -0.529283       -14.4025 
  91   2.0000      -0.528500       -14.3812 
  92   2.0000      -0.525780       -14.3072 
  93   2.0000      -0.524284       -14.2665 
  94   2.0000      -0.522096       -14.2069 
  95   2.0000      -0.517668       -14.0865 
  96   2.0000      -0.511744       -13.9253 
  97   2.0000      -0.511177       -13.9098 
  98   2.0000      -0.491619       -13.3776 
  99   2.0000      -0.482078       -13.1180 
 100   2.0000      -0.471058       -12.8181 
 101   2.0000      -0.465794       -12.6749 
 102   2.0000      -0.451634       -12.2896 
 103   2.0000      -0.450268       -12.2524 
 104   2.0000      -0.447704       -12.1827 
 105   2.0000      -0.446402       -12.1472 
 106   2.0000      -0.444698       -12.1009 
 107   2.0000      -0.442855       -12.0507 
 108   2.0000      -0.437788       -11.9128 
 109   2.0000      -0.435170       -11.8416 
 110   2.0000      -0.434321       -11.8185 
 111   2.0000      -0.431892       -11.7524 
 112   2.0000      -0.431014       -11.7285 
 113   2.0000      -0.427680       -11.6378 
 114   2.0000      -0.427089       -11.6217 
 115   2.0000      -0.421415       -11.4673 
 116   2.0000      -0.420861       -11.4522 
 117   2.0000      -0.420227       -11.4349 
 118   2.0000      -0.419136       -11.4053 
 119   2.0000      -0.417437       -11.3590 
 120   2.0000      -0.413443       -11.2503 
 121   2.0000      -0.412600       -11.2274 
 122   2.0000      -0.412127       -11.2145 
 123   2.0000      -0.411187       -11.1890 
 124   2.0000      -0.406491       -11.0612 
 125   2.0000      -0.404289       -11.0013 
 126   2.0000      -0.398378       -10.8404 
 127   2.0000      -0.391805       -10.6616 
 128   2.0000      -0.389844       -10.6082 
 129   2.0000      -0.389559       -10.6004 
 130   2.0000      -0.381572       -10.3831 
 131   2.0000      -0.376093       -10.2340 
 132   2.0000      -0.373283       -10.1576 
 133   2.0000      -0.368828       -10.0363 
 134   2.0000      -0.368309       -10.0222 
 135   2.0000      -0.364109        -9.9079 
 136   2.0000      -0.359826        -9.7914 
 137   2.0000      -0.359416        -9.7802 
 138   2.0000      -0.358435        -9.7535 
 139   2.0000      -0.357025        -9.7151 
 140   2.0000      -0.354463        -9.6454 
 141   2.0000      -0.353467        -9.6183 
 142   2.0000      -0.350270        -9.5313 
 143   2.0000      -0.349193        -9.5020 
 144   2.0000      -0.348071        -9.4715 
 145   2.0000      -0.347638        -9.4597 
 146   2.0000      -0.346344        -9.4245 
 147   2.0000      -0.343396        -9.3443 
 148   2.0000      -0.342320        -9.3150 
 149   2.0000      -0.341075        -9.2811 
 150   2.0000      -0.340284        -9.2596 
 151   2.0000      -0.338995        -9.2245 
 152   2.0000      -0.337735        -9.1902 
 153   2.0000      -0.337076        -9.1723 
 154   2.0000      -0.334250        -9.0954 
 155   2.0000      -0.329719        -8.9721 
 156   2.0000      -0.326468        -8.8836 
 157   2.0000      -0.325768        -8.8646 
 158   2.0000      -0.322454        -8.7744 
 159   2.0000      -0.321614        -8.7516 
 160   2.0000      -0.319591        -8.6965 
 161   2.0000      -0.315775        -8.5927 
 162   2.0000      -0.311535        -8.4773 
 163   2.0000      -0.298778        -8.1302 
 164   2.0000      -0.285881        -7.7792 
 165   0.0000      -0.038660        -1.0520 
 166   0.0000      -0.028148        -0.7660 
 167   0.0000      -0.017990        -0.4895 
 168   0.0000      -0.013978        -0.3804 
 169   0.0000      -0.005750        -0.1565 
 170   0.0000      -0.001570        -0.0427 
 171   0.0000       0.001023         0.0279 
 172   0.0000       0.007144         0.1944 
 173   0.0000       0.010185         0.2771 
 174   0.0000       0.016063         0.4371 
 175   0.0000       0.021863         0.5949 
 176   0.0000       0.024190         0.6582 
 177   0.0000       0.028100         0.7646 
 178   0.0000       0.034082         0.9274 
 179   0.0000       0.035347         0.9618 
 180   0.0000       0.038232         1.0404 
 181   0.0000       0.039472         1.0741 
 182   0.0000       0.041453         1.1280 
 183   0.0000       0.049907         1.3580 
 184   0.0000       0.051289         1.3956 
 185   0.0000       0.053269         1.4495 
 186   0.0000       0.055749         1.5170 
 187   0.0000       0.059902         1.6300 
 188   0.0000       0.060435         1.6445 
 189   0.0000       0.062675         1.7055 
 190   0.0000       0.066430         1.8077 
 191   0.0000       0.069400         1.8885 
 192   0.0000       0.070932         1.9302 
 193   0.0000       0.074844         2.0366 
 194   0.0000       0.077169         2.0999 
 195   0.0000       0.079380         2.1600 
 196   0.0000       0.081379         2.2144 
 197   0.0000       0.081849         2.2272 
 198   0.0000       0.085773         2.3340 
 199   0.0000       0.087316         2.3760 
 200   0.0000       0.090908         2.4737 
 201   0.0000       0.091939         2.5018 
 202   0.0000       0.093491         2.5440 
 203   0.0000       0.095992         2.6121 
 204   0.0000       0.098484         2.6799 
 205   0.0000       0.100408         2.7322 
 206   0.0000       0.101729         2.7682 
 207   0.0000       0.102356         2.7853 
 208   0.0000       0.104110         2.8330 
 209   0.0000       0.106653         2.9022 
 210   0.0000       0.107822         2.9340 
 211   0.0000       0.110574         3.0089 
 212   0.0000       0.112756         3.0683 
 213   0.0000       0.115068         3.1312 
 214   0.0000       0.115831         3.1519 
 215   0.0000       0.115988         3.1562 
 216   0.0000       0.118265         3.2182 
 217   0.0000       0.119036         3.2391 
 218   0.0000       0.121618         3.3094 
 219   0.0000       0.122255         3.3267 
 220   0.0000       0.124953         3.4002 
 221   0.0000       0.125053         3.4029 
 222   0.0000       0.125546         3.4163 
 223   0.0000       0.127153         3.4600 
 224   0.0000       0.128828         3.5056 
 225   0.0000       0.130424         3.5490 
 226   0.0000       0.131983         3.5914 
 227   0.0000       0.133258         3.6261 
 228   0.0000       0.135047         3.6748 
 229   0.0000       0.135647         3.6912 
 230   0.0000       0.137864         3.7515 
 231   0.0000       0.139506         3.7962 
 232   0.0000       0.142808         3.8860 
 233   0.0000       0.143325         3.9001 
 234   0.0000       0.144864         3.9419 
 235   0.0000       0.146161         3.9772 
 236   0.0000       0.148498         4.0408 
 237   0.0000       0.149693         4.0734 
 238   0.0000       0.150074         4.0837 
 239   0.0000       0.153280         4.1709 
 240   0.0000       0.154380         4.2009 
 241   0.0000       0.154975         4.2171 
 242   0.0000       0.155636         4.2351 
 243   0.0000       0.155998         4.2449 
 244   0.0000       0.159033         4.3275 
 245   0.0000       0.160162         4.3582 
 246   0.0000       0.161538         4.3957 
 247   0.0000       0.162706         4.4275 
 248   0.0000       0.164868         4.4863 
 249   0.0000       0.165743         4.5101 
 250   0.0000       0.166738         4.5372 
 251   0.0000       0.168764         4.5923 
 252   0.0000       0.170836         4.6487 
 253   0.0000       0.172821         4.7027 
 254   0.0000       0.173585         4.7235 
 255   0.0000       0.175118         4.7652 
 256   0.0000       0.175838         4.7848 
 257   0.0000       0.176224         4.7953 
 258   0.0000       0.177446         4.8286 
 259   0.0000       0.178929         4.8689 
 260   0.0000       0.180941         4.9237 
 261   0.0000       0.182249         4.9593 
 262   0.0000       0.183738         4.9998 
 263   0.0000       0.184308         5.0153 
 264   0.0000       0.186758         5.0820 
 265   0.0000       0.187938         5.1141 
 266   0.0000       0.190089         5.1726 
 267   0.0000       0.190487         5.1834 
 268   0.0000       0.192749         5.2450 
 269   0.0000       0.193729         5.2716 
 270   0.0000       0.195417         5.3176 
 271   0.0000       0.197799         5.3824 
 272   0.0000       0.198885         5.4119 
 273   0.0000       0.199518         5.4292 
 274   0.0000       0.201812         5.4916 
 275   0.0000       0.202854         5.5199 
 276   0.0000       0.203996         5.5510 
 277   0.0000       0.204693         5.5700 
 278   0.0000       0.207990         5.6597 
 279   0.0000       0.208177         5.6648 
 280   0.0000       0.210041         5.7155 
 281   0.0000       0.211196         5.7469 
 282   0.0000       0.213033         5.7969 
 283   0.0000       0.214265         5.8304 
 284   0.0000       0.217323         5.9137 
 285   0.0000       0.218734         5.9520 
 286   0.0000       0.219409         5.9704 
 287   0.0000       0.220811         6.0086 
 288   0.0000       0.223356         6.0778 
 289   0.0000       0.223807         6.0901 
 290   0.0000       0.225250         6.1294 
 291   0.0000       0.226904         6.1744 
 292   0.0000       0.228483         6.2173 
 293   0.0000       0.231587         6.3018 
 294   0.0000       0.232358         6.3228 
 295   0.0000       0.234602         6.3839 
 296   0.0000       0.235588         6.4107 
 297   0.0000       0.237202         6.4546 
 298   0.0000       0.239565         6.5189 
 299   0.0000       0.240582         6.5466 
 300   0.0000       0.242450         6.5974 
 301   0.0000       0.242801         6.6069 
 302   0.0000       0.243163         6.6168 
 303   0.0000       0.245824         6.6892 
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 1198   0.0000       2.302501        62.6542 
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 1202   0.0000       2.312530        62.9271 
 1203   0.0000       2.313461        62.9525 
 1204   0.0000       2.315576        63.0100 
 1205   0.0000       2.317400        63.0597 
 1206   0.0000       2.319898        63.1276 
 1207   0.0000       2.323810        63.2341 
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 1222   0.0000       2.364901        64.3522 
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 1226   0.0000       2.378325        64.7175 
 1227   0.0000       2.381745        64.8106 
 1228   0.0000       2.382708        64.8368 
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 1234   0.0000       2.400814        65.3295 
 1235   0.0000       2.403091        65.3914 
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 1290   0.0000       2.584111        70.3172 
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 1299   0.0000       2.614849        71.1537 
 1300   0.0000       2.617608        71.2287 
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 1302   0.0000       2.628773        71.5325 
 1303   0.0000       2.632072        71.6223 
 1304   0.0000       2.635710        71.7213 
 1305   0.0000       2.637557        71.7716 
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 1307   0.0000       2.650846        72.1332 
 1308   0.0000       2.657516        72.3147 
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 1321   0.0000       2.738021        74.5054 
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 1323   0.0000       2.752558        74.9009 
 1324   0.0000       2.759148        75.0802 
 1325   0.0000       2.761712        75.1500 
 1326   0.0000       2.763050        75.1864 
 1327   0.0000       2.768386        75.3316 
 1328   0.0000       2.775262        75.5187 
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 1349   0.0000       3.002033        81.6895 
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 1622   0.0000       3.999658       108.8362 
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 1636   0.0000       4.027681       109.5988 
 1637   0.0000       4.028939       109.6330 
 1638   0.0000       4.031462       109.7017 
 1639   0.0000       4.033615       109.7602 
 1640   0.0000       4.037245       109.8590 
 1641   0.0000       4.039635       109.9240 
 1642   0.0000       4.042506       110.0022 
 1643   0.0000       4.042936       110.0139 
 1644   0.0000       4.044915       110.0677 
 1645   0.0000       4.047722       110.1441 
 1646   0.0000       4.051254       110.2402 
 1647   0.0000       4.051652       110.2511 
 1648   0.0000       4.054626       110.3320 
 1649   0.0000       4.056938       110.3949 
 1650   0.0000       4.060162       110.4826 
 1651   0.0000       4.061341       110.5147 
 1652   0.0000       4.064383       110.5975 
 1653   0.0000       4.067492       110.6821 
 1654   0.0000       4.070281       110.7580 
 1655   0.0000       4.071303       110.7858 
 1656   0.0000       4.072485       110.8180 
 1657   0.0000       4.076025       110.9143 
 1658   0.0000       4.078593       110.9841 
 1659   0.0000       4.080429       111.0341 
 1660   0.0000       4.082874       111.1007 
 1661   0.0000       4.084590       111.1473 
 1662   0.0000       4.088088       111.2425 
 1663   0.0000       4.088999       111.2673 
 1664   0.0000       4.090733       111.3145 
 1665   0.0000       4.095781       111.4519 
 1666   0.0000       4.099487       111.5527 
 1667   0.0000       4.100281       111.5743 
 1668   0.0000       4.101954       111.6198 
 1669   0.0000       4.103078       111.6504 
 1670   0.0000       4.106878       111.7538 
 1671   0.0000       4.107506       111.7709 
 1672   0.0000       4.112098       111.8959 
 1673   0.0000       4.115962       112.0010 
 1674   0.0000       4.118849       112.0796 
 1675   0.0000       4.121375       112.1483 
 1676   0.0000       4.124252       112.2266 
 1677   0.0000       4.127739       112.3215 
 1678   0.0000       4.130889       112.4072 
 1679   0.0000       4.132649       112.4551 
 1680   0.0000       4.135536       112.5337 
 1681   0.0000       4.139977       112.6545 
 1682   0.0000       4.141603       112.6987 
 1683   0.0000       4.143700       112.7558 
 1684   0.0000       4.145110       112.7942 
 1685   0.0000       4.151730       112.9743 
 1686   0.0000       4.153391       113.0195 
 1687   0.0000       4.156578       113.1063 
 1688   0.0000       4.157338       113.1269 
 1689   0.0000       4.159601       113.1885 
 1690   0.0000       4.162142       113.2577 
 1691   0.0000       4.163741       113.3011 
 1692   0.0000       4.166182       113.3676 
 1693   0.0000       4.167772       113.4109 
 1694   0.0000       4.169291       113.4522 
 1695   0.0000       4.171425       113.5102 
 1696   0.0000       4.175460       113.6200 
 1697   0.0000       4.177050       113.6633 
 1698   0.0000       4.181376       113.7810 
 1699   0.0000       4.185055       113.8811 
 1700   0.0000       4.187510       113.9479 
 1701   0.0000       4.188606       113.9778 
 1702   0.0000       4.191580       114.0587 
 1703   0.0000       4.193645       114.1149 
 1704   0.0000       4.196817       114.2012 
 1705   0.0000       4.197303       114.2144 
 1706   0.0000       4.202608       114.3588 
 1707   0.0000       4.203894       114.3938 
 1708   0.0000       4.205940       114.4494 
 1709   0.0000       4.210633       114.5772 
 1710   0.0000       4.212791       114.6359 
 1711   0.0000       4.214778       114.6899 
 1712   0.0000       4.220220       114.8380 
 1713   0.0000       4.220846       114.8551 
 1714   0.0000       4.223717       114.9332 
 1715   0.0000       4.225833       114.9908 
 1716   0.0000       4.229474       115.0898 
 1717   0.0000       4.232107       115.1615 
 1718   0.0000       4.233776       115.2069 
 1719   0.0000       4.235793       115.2618 
 1720   0.0000       4.240741       115.3964 
 1721   0.0000       4.243858       115.4813 
 1722   0.0000       4.245542       115.5271 
 1723   0.0000       4.249562       115.6365 
 1724   0.0000       4.251259       115.6826 
 1725   0.0000       4.255200       115.7899 
 1726   0.0000       4.261614       115.9644 
 1727   0.0000       4.264210       116.0351 
 1728   0.0000       4.266270       116.0911 
 1729   0.0000       4.270797       116.2143 
 1730   0.0000       4.278052       116.4117 
 1731   0.0000       4.282100       116.5219 
 1732   0.0000       4.284319       116.5822 
 1733   0.0000       4.289414       116.7209 
 1734   0.0000       4.295049       116.8742 
 1735   0.0000       4.298863       116.9780 
 1736   0.0000       4.299684       117.0004 
 1737   0.0000       4.304253       117.1247 
 1738   0.0000       4.311203       117.3138 
 1739   0.0000       4.313052       117.3641 
 1740   0.0000       4.315031       117.4179 
 1741   0.0000       4.316508       117.4581 
 1742   0.0000       4.323214       117.6406 
 1743   0.0000       4.327084       117.7459 
 1744   0.0000       4.330988       117.8522 
 1745   0.0000       4.335614       117.9781 
 1746   0.0000       4.340861       118.1208 
 1747   0.0000       4.344916       118.2312 
 1748   0.0000       4.347724       118.3076 
 1749   0.0000       4.350164       118.3740 
 1750   0.0000       4.353308       118.4595 
 1751   0.0000       4.357495       118.5735 
 1752   0.0000       4.364022       118.7511 
 1753   0.0000       4.368242       118.8659 
 1754   0.0000       4.372758       118.9888 
 1755   0.0000       4.376747       119.0973 
 1756   0.0000       4.378568       119.1469 
 1757   0.0000       4.385852       119.3451 
 1758   0.0000       4.388386       119.4141 
 1759   0.0000       4.393154       119.5438 
 1760   0.0000       4.396905       119.6459 
 1761   0.0000       4.402267       119.7918 
 1762   0.0000       4.406518       119.9074 
 1763   0.0000       4.409706       119.9942 
 1764   0.0000       4.411676       120.0478 
 1765   0.0000       4.418638       120.2373 
 1766   0.0000       4.421750       120.3219 
 1767   0.0000       4.426686       120.4562 
 1768   0.0000       4.434432       120.6670 
 1769   0.0000       4.439946       120.8171 
 1770   0.0000       4.441918       120.8707 
 1771   0.0000       4.448282       121.0439 
 1772   0.0000       4.451278       121.1254 
 1773   0.0000       4.453121       121.1756 
 1774   0.0000       4.459680       121.3540 
 1775   0.0000       4.463666       121.4625 
 1776   0.0000       4.468578       121.5962 
 1777   0.0000       4.473460       121.7290 
 1778   0.0000       4.478829       121.8751 
 1779   0.0000       4.489192       122.1571 
 1780   0.0000       4.494415       122.2993 
 1781   0.0000       4.497087       122.3720 
 1782   0.0000       4.500743       122.4714 
 1783   0.0000       4.501468       122.4912 
 1784   0.0000       4.511387       122.7611 
 1785   0.0000       4.512504       122.7915 
 1786   0.0000       4.516844       122.9096 
 1787   0.0000       4.522228       123.0561 
 1788   0.0000       4.530246       123.2743 
 1789   0.0000       4.539542       123.5272 
 1790   0.0000       4.542786       123.6155 
 1791   0.0000       4.546977       123.7295 
 1792   0.0000       4.556237       123.9815 
 1793   0.0000       4.562044       124.1395 
 1794   0.0000       4.570606       124.3725 
 1795   0.0000       4.572377       124.4207 
 1796   0.0000       4.577823       124.5689 
 1797   0.0000       4.586414       124.8027 
 1798   0.0000       4.591455       124.9398 
 1799   0.0000       4.596848       125.0866 
 1800   0.0000       4.606386       125.3461 
 1801   0.0000       4.613655       125.5439 
 1802   0.0000       4.615207       125.5862 
 1803   0.0000       4.617453       125.6473 
 1804   0.0000       4.625116       125.8558 
 1805   0.0000       4.628835       125.9570 
 1806   0.0000       4.630622       126.0056 
 1807   0.0000       4.635140       126.1286 
 1808   0.0000       4.640759       126.2815 
 1809   0.0000       4.642562       126.3305 
 1810   0.0000       4.645257       126.4039 
 1811   0.0000       4.654762       126.6625 
 1812   0.0000       4.661834       126.8550 
 1813   0.0000       4.663174       126.8914 
 1814   0.0000       4.670323       127.0860 
 1815   0.0000       4.675474       127.2261 
 1816   0.0000       4.679656       127.3399 
 1817   0.0000       4.682801       127.4255 
 1818   0.0000       4.686717       127.5321 
 1819   0.0000       4.692326       127.6847 
 1820   0.0000       4.693198       127.7084 
 1821   0.0000       4.696731       127.8045 
 1822   0.0000       4.699744       127.8865 
 1823   0.0000       4.702930       127.9732 
 1824   0.0000       4.704617       128.0191 
 1825   0.0000       4.706415       128.0681 
 1826   0.0000       4.711129       128.1963 
 1827   0.0000       4.712980       128.2467 
 1828   0.0000       4.713756       128.2678 
 1829   0.0000       4.715936       128.3272 
 1830   0.0000       4.717205       128.3617 
 1831   0.0000       4.722901       128.5167 
 1832   0.0000       4.723958       128.5454 
 1833   0.0000       4.726679       128.6195 
 1834   0.0000       4.731282       128.7447 
 1835   0.0000       4.734504       128.8324 
 1836   0.0000       4.734940       128.8443 
 1837   0.0000       4.736687       128.8918 
 1838   0.0000       4.738474       128.9404 
 1839   0.0000       4.740086       128.9843 
 1840   0.0000       4.745332       129.1270 
 1841   0.0000       4.746229       129.1514 
 1842   0.0000       4.751327       129.2902 
 1843   0.0000       4.755642       129.4076 
 1844   0.0000       4.756597       129.4336 
 1845   0.0000       4.758773       129.4928 
 1846   0.0000       4.763048       129.6091 
 1847   0.0000       4.767414       129.7279 
 1848   0.0000       4.769466       129.7838 
 1849   0.0000       4.770968       129.8246 
 1850   0.0000       4.775519       129.9485 
 1851   0.0000       4.776271       129.9690 
 1852   0.0000       4.777320       129.9975 
 1853   0.0000       4.779830       130.0658 
 1854   0.0000       4.779966       130.0695 
 1855   0.0000       4.782772       130.1458 
 1856   0.0000       4.787386       130.2714 
 1857   0.0000       4.794543       130.4662 
 1858   0.0000       4.799362       130.5973 
 1859   0.0000       4.800707       130.6339 
 1860   0.0000       4.803220       130.7023 
 1861   0.0000       4.806734       130.7979 
 1862   0.0000       4.807597       130.8214 
 1863   0.0000       4.810767       130.9076 
 1864   0.0000       4.811732       130.9339 
 1865   0.0000       4.814835       131.0183 
 1866   0.0000       4.817423       131.0887 
 1867   0.0000       4.818433       131.1162 
 1868   0.0000       4.821685       131.2047 
 1869   0.0000       4.823847       131.2635 
 1870   0.0000       4.827036       131.3503 
 1871   0.0000       4.828487       131.3898 
 1872   0.0000       4.831317       131.4668 
 1873   0.0000       4.837355       131.6311 
 1874   0.0000       4.840304       131.7114 
 1875   0.0000       4.844087       131.8143 
 1876   0.0000       4.848911       131.9456 
 1877   0.0000       4.851286       132.0102 
 1878   0.0000       4.854900       132.1086 
 1879   0.0000       4.858418       132.2043 
 1880   0.0000       4.861638       132.2919 
 1881   0.0000       4.865884       132.4074 
 1882   0.0000       4.869598       132.5085 
 1883   0.0000       4.871154       132.5508 
 1884   0.0000       4.873732       132.6210 
 1885   0.0000       4.874858       132.6516 
 1886   0.0000       4.878384       132.7476 
 1887   0.0000       4.880220       132.7975 
 1888   0.0000       4.885978       132.9542 
 1889   0.0000       4.888791       133.0308 
 1890   0.0000       4.891726       133.1106 
 1891   0.0000       4.894848       133.1956 
 1892   0.0000       4.896359       133.2367 
 1893   0.0000       4.902555       133.4053 
 1894   0.0000       4.904341       133.4539 
 1895   0.0000       4.904689       133.4634 
 1896   0.0000       4.908554       133.5686 
 1897   0.0000       4.915256       133.7509 
 1898   0.0000       4.917330       133.8073 
 1899   0.0000       4.921404       133.9182 
 1900   0.0000       4.926025       134.0440 
 1901   0.0000       4.936271       134.3228 
 1902   0.0000       4.938281       134.3775 
 1903   0.0000       4.939199       134.4024 
 1904   0.0000       4.942133       134.4823 
 1905   0.0000       4.947802       134.6365 
 1906   0.0000       4.952088       134.7532 
 1907   0.0000       4.955272       134.8398 
 1908   0.0000       4.957159       134.8912 
 1909   0.0000       4.960005       134.9686 
 1910   0.0000       4.962182       135.0278 
 1911   0.0000       4.964005       135.0775 
 1912   0.0000       4.967350       135.1685 
 1913   0.0000       4.976487       135.4171 
 1914   0.0000       4.977676       135.4495 
 1915   0.0000       4.980301       135.5209 
 1916   0.0000       4.982600       135.5834 
 1917   0.0000       4.984143       135.6254 
 1918   0.0000       4.989055       135.7591 
 1919   0.0000       4.997092       135.9778 
 1920   0.0000       5.005385       136.2035 
 1921   0.0000       5.006151       136.2243 
 1922   0.0000       5.011894       136.3806 
 1923   0.0000       5.018046       136.5480 
 1924   0.0000       5.020310       136.6096 
 1925   0.0000       5.025606       136.7537 
 1926   0.0000       5.028793       136.8404 
 1927   0.0000       5.035214       137.0151 
 1928   0.0000       5.036407       137.0476 
 1929   0.0000       5.044037       137.2552 
 1930   0.0000       5.053948       137.5249 
 1931   0.0000       5.057152       137.6121 
 1932   0.0000       5.060214       137.6954 
 1933   0.0000       5.065607       137.8422 
 1934   0.0000       5.069192       137.9397 
 1935   0.0000       5.074861       138.0940 
 1936   0.0000       5.079377       138.2169 
 1937   0.0000       5.080236       138.2403 
 1938   0.0000       5.089219       138.4847 
 1939   0.0000       5.093778       138.6088 
 1940   0.0000       5.103378       138.8700 
 1941   0.0000       5.106577       138.9570 
 1942   0.0000       5.107692       138.9874 
 1943   0.0000       5.110756       139.0707 
 1944   0.0000       5.116072       139.2154 
 1945   0.0000       5.120420       139.3337 
 1946   0.0000       5.123392       139.4146 
 1947   0.0000       5.124151       139.4352 
 1948   0.0000       5.129481       139.5803 
 1949   0.0000       5.138068       139.8139 
 1950   0.0000       5.142080       139.9231 
 1951   0.0000       5.144508       139.9892 
 1952   0.0000       5.154562       140.2628 
 1953   0.0000       5.155988       140.3016 
 1954   0.0000       5.157594       140.3453 
 1955   0.0000       5.166000       140.5740 
 1956   0.0000       5.167778       140.6224 
 1957   0.0000       5.174341       140.8010 
 1958   0.0000       5.176487       140.8594 
 1959   0.0000       5.180738       140.9750 
 1960   0.0000       5.188756       141.1932 
 1961   0.0000       5.192069       141.2834 
 1962   0.0000       5.198155       141.4490 
 1963   0.0000       5.206542       141.6772 
 1964   0.0000       5.214125       141.8836 
 1965   0.0000       5.217651       141.9795 
 1966   0.0000       5.223455       142.1374 
 1967   0.0000       5.230005       142.3157 
 1968   0.0000       5.238488       142.5465 
 1969   0.0000       5.244655       142.7143 
 1970   0.0000       5.245859       142.7471 
 1971   0.0000       5.250930       142.8851 
 1972   0.0000       5.256062       143.0247 
 1973   0.0000       5.262318       143.1950 
 1974   0.0000       5.272000       143.4584 
 1975   0.0000       5.277002       143.5945 
 1976   0.0000       5.280981       143.7028 
 1977   0.0000       5.287679       143.8851 
 1978   0.0000       5.288134       143.8974 
 1979   0.0000       5.294817       144.0793 
 1980   0.0000       5.305655       144.3742 
 1981   0.0000       5.313038       144.5751 
 1982   0.0000       5.324702       144.8925 
 1983   0.0000       5.332375       145.1013 
 1984   0.0000       5.341180       145.3409 
 1985   0.0000       5.348048       145.5278 
 1986   0.0000       5.356551       145.7591 
 1987   0.0000       5.358505       145.8123 
 1988   0.0000       5.361344       145.8896 
 1989   0.0000       5.373304       146.2150 
 1990   0.0000       5.382332       146.4607 
 1991   0.0000       5.391986       146.7234 
 1992   0.0000       5.416852       147.4000 
 1993   0.0000       5.422566       147.5555 
 1994   0.0000       5.432812       147.8343 
 1995   0.0000       5.440161       148.0343 
 1996   0.0000       5.451240       148.3358 
 1997   0.0000       5.459172       148.5516 
 1998   0.0000       5.466436       148.7493 
 1999   0.0000       5.470070       148.8482 
 2000   0.0000       5.486137       149.2854 
 2001   0.0000       5.489725       149.3830 
 2002   0.0000       5.493322       149.4809 
 2003   0.0000       5.503021       149.7448 
 2004   0.0000       5.510666       149.9528 
 2005   0.0000       5.522919       150.2863 
 2006   0.0000       5.526264       150.3773 
 2007   0.0000       5.556831       151.2091 
 2008   0.0000       5.559271       151.2755 
 2009   0.0000       5.568094       151.5155 
 2010   0.0000       5.568539       151.5277 
 2011   0.0000       5.575979       151.7301 
 2012   0.0000       5.585583       151.9914 
 2013   0.0000       5.604201       152.4981 
 2014   0.0000       5.607602       152.5906 
 2015   0.0000       5.609180       152.6335 
 2016   0.0000       5.617981       152.8730 
 2017   0.0000       5.619446       152.9129 
 2018   0.0000       5.629628       153.1900 
 2019   0.0000       5.636811       153.3854 
 2020   0.0000       5.638422       153.4293 
 2021   0.0000       5.658861       153.9854 
 2022   0.0000       5.676233       154.4581 
 2023   0.0000       5.680840       154.5835 
 2024   0.0000       5.691452       154.8723 
 2025   0.0000       5.701867       155.1557 
 2026   0.0000       5.704330       155.2227 
 2027   0.0000       5.719420       155.6333 
 2028   0.0000       5.727149       155.8437 
 2029   0.0000       5.735344       156.0666 
 2030   0.0000       5.738304       156.1472 
 2031   0.0000       5.744300       156.3104 
 2032   0.0000       5.749532       156.4527 
 2033   0.0000       5.754343       156.5836 
 2034   0.0000       5.758365       156.6931 
 2035   0.0000       5.761128       156.7683 
 2036   0.0000       5.764460       156.8589 
 2037   0.0000       5.791337       157.5903 
 2038   0.0000       5.794028       157.6635 
 2039   0.0000       5.801027       157.8540 
 2040   0.0000       5.815708       158.2535 
 2041   0.0000       5.826255       158.5404 
 2042   0.0000       5.837951       158.8587 
 2043   0.0000       5.842399       158.9798 
 2044   0.0000       5.876702       159.9132 
 2045   0.0000       5.888618       160.2374 
 2046   0.0000       5.893019       160.3572 
 2047   0.0000       5.904943       160.6817 
 2048   0.0000       5.907910       160.7624 
 2049   0.0000       5.918596       161.0532 
 2050   0.0000       5.933604       161.4616 
 2051   0.0000       5.942412       161.7013 
 2052   0.0000       5.947074       161.8281 
 2053   0.0000       5.950750       161.9281 
 2054   0.0000       5.963492       162.2749 
 2055   0.0000       5.969904       162.4493 
 2056   0.0000       5.978127       162.6731 
 2057   0.0000       5.981158       162.7556 
 2058   0.0000       5.982383       162.7889 
 2059   0.0000       5.987862       162.9380 
 2060   0.0000       5.991750       163.0438 
 2061   0.0000       5.993734       163.0978 
 2062   0.0000       5.997695       163.2056 
 2063   0.0000       6.002037       163.3237 
 2064   0.0000       6.005341       163.4136 
 2065   0.0000       6.009392       163.5239 
 2066   0.0000       6.013130       163.6256 
 2067   0.0000       6.019209       163.7910 
 2068   0.0000       6.022138       163.8707 
 2069   0.0000       6.024792       163.9429 
 2070   0.0000       6.026063       163.9775 
 2071   0.0000       6.029902       164.0820 
 2072   0.0000       6.031286       164.1196 
 2073   0.0000       6.035134       164.2243 
 2074   0.0000       6.036621       164.2648 
 2075   0.0000       6.038279       164.3099 
 2076   0.0000       6.042743       164.4314 
 2077   0.0000       6.047947       164.5730 
 2078   0.0000       6.053859       164.7339 
 2079   0.0000       6.055249       164.7717 
 2080   0.0000       6.061270       164.9355 
 2081   0.0000       6.065485       165.0502 
 2082   0.0000       6.068336       165.1278 
 2083   0.0000       6.070580       165.1889 
 2084   0.0000       6.076041       165.3375 
 2085   0.0000       6.080603       165.4616 
 2086   0.0000       6.083291       165.5348 
 2087   0.0000       6.087132       165.6393 
 2088   0.0000       6.088172       165.6676 
 2089   0.0000       6.101465       166.0293 
 2090   0.0000       6.106189       166.1578 
 2091   0.0000       6.112201       166.3214 
 2092   0.0000       6.114109       166.3734 
 2093   0.0000       6.121719       166.5805 
 2094   0.0000       6.124569       166.6580 
 2095   0.0000       6.127053       166.7256 
 2096   0.0000       6.131728       166.8528 
 2097   0.0000       6.142485       167.1455 
 2098   0.0000       6.146500       167.2548 
 2099   0.0000       6.153189       167.4368 
 2100   0.0000       6.162587       167.6925 
 2101   0.0000       6.171081       167.9237 
 2102   0.0000       6.177809       168.1067 
 2103   0.0000       6.181744       168.2138 
 2104   0.0000       6.183922       168.2731 
 2105   0.0000       6.190261       168.4456 
 2106   0.0000       6.195112       168.5776 
 2107   0.0000       6.202451       168.7773 
 2108   0.0000       6.212420       169.0485 
 2109   0.0000       6.216786       169.1674 
 2110   0.0000       6.226871       169.4418 
 2111   0.0000       6.237600       169.7337 
 2112   0.0000       6.242479       169.8665 
 2113   0.0000       6.246662       169.9803 
 2114   0.0000       6.253597       170.1690 
 2115   0.0000       6.267349       170.5432 
 2116   0.0000       6.273353       170.7066 
 2117   0.0000       6.282156       170.9462 
 2118   0.0000       6.288940       171.1307 
 2119   0.0000       6.301943       171.4846 
 2120   0.0000       6.308321       171.6581 
 2121   0.0000       6.314873       171.8364 
 2122   0.0000       6.333354       172.3393 
 2123   0.0000       6.348786       172.7593 
 2124   0.0000       6.352609       172.8633 
 2125   0.0000       6.368502       173.2957 
 2126   0.0000       6.371351       173.3733 
 2127   0.0000       6.379694       173.6003 
 2128   0.0000       6.385625       173.7617 
 2129   0.0000       6.389920       173.8786 
 2130   0.0000       6.392832       173.9578 
 2131   0.0000       6.399406       174.1367 
 2132   0.0000       6.411647       174.4698 
 2133   0.0000       6.425568       174.8486 
 2134   0.0000       6.442456       175.3081 
 2135   0.0000       6.446790       175.4261 
 2136   0.0000       6.455155       175.6537 
 2137   0.0000       6.461371       175.8228 
 2138   0.0000       6.465183       175.9266 
 2139   0.0000       6.470321       176.0664 
 2140   0.0000       6.470895       176.0820 
 2141   0.0000       6.481450       176.3692 
 2142   0.0000       6.483368       176.4214 
 2143   0.0000       6.490662       176.6199 
 2144   0.0000       6.495585       176.7538 
 2145   0.0000       6.505830       177.0326 
 2146   0.0000       6.511724       177.1930 
 2147   0.0000       6.513892       177.2520 
 2148   0.0000       6.516031       177.3102 
 2149   0.0000       6.518623       177.3807 
 2150   0.0000       6.521346       177.4548 
 2151   0.0000       6.532507       177.7585 
 2152   0.0000       6.540920       177.9875 
 2153   0.0000       6.542686       178.0355 
 2154   0.0000       6.544076       178.0734 
 2155   0.0000       6.547113       178.1560 
 2156   0.0000       6.548831       178.2027 
 2157   0.0000       6.552375       178.2992 
 2158   0.0000       6.553839       178.3390 
 2159   0.0000       6.557023       178.4257 
 2160   0.0000       6.561948       178.5597 
 2161   0.0000       6.562231       178.5674 
 2162   0.0000       6.564666       178.6336 
 2163   0.0000       6.569096       178.7542 
 2164   0.0000       6.571519       178.8201 
 2165   0.0000       6.573186       178.8655 
 2166   0.0000       6.576056       178.9436 
 2167   0.0000       6.578036       178.9975 
 2168   0.0000       6.580363       179.0608 
 2169   0.0000       6.580498       179.0645 
 2170   0.0000       6.583590       179.1486 
 2171   0.0000       6.585604       179.2034 
 2172   0.0000       6.593083       179.4069 
 2173   0.0000       6.593860       179.4281 
 2174   0.0000       6.596430       179.4980 
 2175   0.0000       6.599487       179.5812 
 2176   0.0000       6.601011       179.6227 
 2177   0.0000       6.603909       179.7015 
 2178   0.0000       6.609699       179.8590 
 2179   0.0000       6.611557       179.9096 
 2180   0.0000       6.613643       179.9664 
 2181   0.0000       6.615765       180.0241 
 2182   0.0000       6.616626       180.0475 
 2183   0.0000       6.621822       180.1889 
 2184   0.0000       6.623085       180.2233 
 2185   0.0000       6.623348       180.2304 
 2186   0.0000       6.630815       180.4336 
 2187   0.0000       6.632962       180.4921 
 2188   0.0000       6.635441       180.5595 
 2189   0.0000       6.637917       180.6269 
 2190   0.0000       6.640135       180.6873 
 2191   0.0000       6.640578       180.6993 
 2192   0.0000       6.641932       180.7362 
 2193   0.0000       6.643140       180.7690 
 2194   0.0000       6.644252       180.7993 
 2195   0.0000       6.645471       180.8325 
 2196   0.0000       6.648057       180.9028 
 2197   0.0000       6.650175       180.9605 
 2198   0.0000       6.652812       181.0322 
 2199   0.0000       6.653405       181.0483 
 2200   0.0000       6.655431       181.1035 
 2201   0.0000       6.656952       181.1449 
 2202   0.0000       6.659462       181.2132 
 2203   0.0000       6.660275       181.2353 
 2204   0.0000       6.663568       181.3249 
 2205   0.0000       6.664772       181.3577 
 2206   0.0000       6.666298       181.3992 
 2207   0.0000       6.667880       181.4422 
 2208   0.0000       6.671237       181.5336 
 2209   0.0000       6.672263       181.5615 
 2210   0.0000       6.673750       181.6020 
 2211   0.0000       6.675328       181.6449 
 2212   0.0000       6.676461       181.6757 
 2213   0.0000       6.676955       181.6892 
 2214   0.0000       6.678101       181.7204 
 2215   0.0000       6.680693       181.7909 
 2216   0.0000       6.682459       181.8390 
 2217   0.0000       6.685687       181.9268 
 2218   0.0000       6.687707       181.9818 
 2219   0.0000       6.689928       182.0422 
 2220   0.0000       6.692058       182.1002 
 2221   0.0000       6.693977       182.1524 
 2222   0.0000       6.697671       182.2529 
 2223   0.0000       6.698922       182.2869 
 2224   0.0000       6.700520       182.3304 
 2225   0.0000       6.703716       182.4174 
 2226   0.0000       6.707883       182.5308 
 2227   0.0000       6.710821       182.6107 
 2228   0.0000       6.711659       182.6335 
 2229   0.0000       6.715068       182.7263 
 2230   0.0000       6.715663       182.7425 
 2231   0.0000       6.716398       182.7625 
 2232   0.0000       6.720852       182.8837 
 2233   0.0000       6.722250       182.9217 
 2234   0.0000       6.726610       183.0404 
 2235   0.0000       6.729522       183.1196 
 2236   0.0000       6.732361       183.1969 
 2237   0.0000       6.736219       183.3018 
 2238   0.0000       6.738204       183.3559 
 2239   0.0000       6.739842       183.4004 
 2240   0.0000       6.742136       183.4628 
 2241   0.0000       6.743831       183.5090 
 2242   0.0000       6.746079       183.5701 
 2243   0.0000       6.750598       183.6931 
 2244   0.0000       6.753826       183.7809 
 2245   0.0000       6.757066       183.8691 
 2246   0.0000       6.757590       183.8834 
 2247   0.0000       6.760325       183.9578 
 2248   0.0000       6.763985       184.0574 
 2249   0.0000       6.767624       184.1564 
 2250   0.0000       6.768792       184.1882 
 2251   0.0000       6.769645       184.2114 
 2252   0.0000       6.771969       184.2746 
 2253   0.0000       6.776983       184.4111 
 2254   0.0000       6.779017       184.4664 
 2255   0.0000       6.780608       184.5097 
 2256   0.0000       6.784182       184.6070 
 2257   0.0000       6.788387       184.7214 
 2258   0.0000       6.788730       184.7307 
 2259   0.0000       6.789893       184.7624 
 2260   0.0000       6.795496       184.9148 
 2261   0.0000       6.796162       184.9330 
 2262   0.0000       6.797001       184.9558 
 2263   0.0000       6.797245       184.9624 
 2264   0.0000       6.800701       185.0565 
 2265   0.0000       6.803843       185.1420 
 2266   0.0000       6.804471       185.1591 
 2267   0.0000       6.806612       185.2173 
 2268   0.0000       6.810012       185.3098 
 2269   0.0000       6.813204       185.3967 
 2270   0.0000       6.815028       185.4463 
 2271   0.0000       6.819788       185.5759 
 2272   0.0000       6.820960       185.6078 
 2273   0.0000       6.823851       185.6864 
 2274   0.0000       6.829347       185.8360 
 2275   0.0000       6.830540       185.8684 
 2276   0.0000       6.832612       185.9248 
 2277   0.0000       6.834937       185.9881 
 2278   0.0000       6.836713       186.0364 
 2279   0.0000       6.839101       186.1014 
 2280   0.0000       6.840613       186.1425 
 2281   0.0000       6.845195       186.2672 
 2282   0.0000       6.848321       186.3523 
 2283   0.0000       6.851752       186.4456 
 2284   0.0000       6.855346       186.5435 
 2285   0.0000       6.856377       186.5715 
 2286   0.0000       6.857976       186.6150 
 2287   0.0000       6.861607       186.7138 
 2288   0.0000       6.862877       186.7484 
 2289   0.0000       6.866573       186.8489 
 2290   0.0000       6.870408       186.9533 
 2291   0.0000       6.871043       186.9706 
 2292   0.0000       6.876519       187.1196 
 2293   0.0000       6.880185       187.2193 
 2294   0.0000       6.883154       187.3002 
 2295   0.0000       6.887472       187.4176 
 2296   0.0000       6.892596       187.5571 
 2297   0.0000       6.894833       187.6179 
 2298   0.0000       6.899050       187.7327 
 2299   0.0000       6.904012       187.8677 
 2300   0.0000       6.907902       187.9736 
 2301   0.0000       6.913981       188.1390 
 2302   0.0000       6.918973       188.2748 
 2303   0.0000       6.922214       188.3630 
 2304   0.0000       6.925265       188.4460 
 2305   0.0000       6.932925       188.6545 
 2306   0.0000       6.939410       188.8309 
 2307   0.0000       6.943309       188.9370 
 2308   0.0000       6.944977       188.9824 
 2309   0.0000       6.948188       189.0698 
 2310   0.0000       6.951952       189.1722 
 2311   0.0000       6.958639       189.3542 
 2312   0.0000       6.961594       189.4346 
 2313   0.0000       6.965881       189.5513 
 2314   0.0000       6.968529       189.6233 
 2315   0.0000       6.971438       189.7025 
 2316   0.0000       6.975661       189.8174 
 2317   0.0000       6.977959       189.8799 
 2318   0.0000       6.979701       189.9273 
 2319   0.0000       6.991345       190.2442 
 2320   0.0000       6.992403       190.2730 
 2321   0.0000       6.997535       190.4126 
 2322   0.0000       7.001920       190.5319 
 2323   0.0000       7.023474       191.1184 
 2324   0.0000       7.027942       191.2400 
 2325   0.0000       7.030648       191.3136 
 2326   0.0000       7.038355       191.5234 
 2327   0.0000       7.047594       191.7748 
 2328   0.0000       7.050117       191.8434 
 2329   0.0000       7.058712       192.0773 
 2330   0.0000       7.064729       192.2410 
 2331   0.0000       7.077724       192.5947 
 2332   0.0000       7.082430       192.7227 
 2333   0.0000       7.085173       192.7974 
 2334   0.0000       7.092280       192.9907 
 2335   0.0000       7.104549       193.3246 
 2336   0.0000       7.105258       193.3439 
 2337   0.0000       7.116277       193.6438 
 2338   0.0000       7.124326       193.8628 
 2339   0.0000       7.131667       194.0625 
 2340   0.0000       7.142096       194.3463 
 2341   0.0000       7.147160       194.4841 
 2342   0.0000       7.154138       194.6740 
 2343   0.0000       7.161051       194.8621 
 2344   0.0000       7.164496       194.9558 
 2345   0.0000       7.170111       195.1086 
 2346   0.0000       7.186926       195.5662 
 2347   0.0000       7.187882       195.5922 
 2348   0.0000       7.191424       195.6886 
 2349   0.0000       7.209166       196.1714 
 2350   0.0000       7.211193       196.2265 
 2351   0.0000       7.216847       196.3804 
 2352   0.0000       7.225734       196.6222 
 2353   0.0000       7.230021       196.7389 
 2354   0.0000       7.232637       196.8101 
 2355   0.0000       7.236894       196.9259 
 2356   0.0000       7.240931       197.0358 
 2357   0.0000       7.244365       197.1292 
 2358   0.0000       7.259213       197.5332 
 2359   0.0000       7.264825       197.6859 
 2360   0.0000       7.269693       197.8184 
 2361   0.0000       7.275200       197.9683 
 2362   0.0000       7.276326       197.9989 
 2363   0.0000       7.278951       198.0703 
 2364   0.0000       7.282667       198.1714 
 2365   0.0000       7.287765       198.3102 
 2366   0.0000       7.290133       198.3746 
 2367   0.0000       7.295587       198.5230 
 2368   0.0000       7.300008       198.6433 
 2369   0.0000       7.308161       198.8652 
 2370   0.0000       7.314036       199.0250 
 2371   0.0000       7.319584       199.1760 
 2372   0.0000       7.322339       199.2510 
 2373   0.0000       7.325615       199.3401 
 2374   0.0000       7.328125       199.4084 
 2375   0.0000       7.331095       199.4892 
 2376   0.0000       7.338951       199.7030 
 2377   0.0000       7.343994       199.8402 
 2378   0.0000       7.349583       199.9923 
 2379   0.0000       7.350655       200.0215 
 2380   0.0000       7.354268       200.1198 
 2381   0.0000       7.363058       200.3590 
 2382   0.0000       7.370125       200.5513 
 2383   0.0000       7.374998       200.6839 
 2384   0.0000       7.377178       200.7432 
 2385   0.0000       7.385946       200.9818 
 2386   0.0000       7.391227       201.1255 
 2387   0.0000       7.393036       201.1747 
 2388   0.0000       7.395554       201.2433 
 2389   0.0000       7.400776       201.3854 
 2390   0.0000       7.405403       201.5113 
 2391   0.0000       7.417522       201.8410 
 2392   0.0000       7.421661       201.9537 
 2393   0.0000       7.424843       202.0402 
 2394   0.0000       7.426462       202.0843 
 2395   0.0000       7.428490       202.1395 
 2396   0.0000       7.431192       202.2130 
 2397   0.0000       7.443304       202.5426 
 2398   0.0000       7.450551       202.7398 
 2399   0.0000       7.458462       202.9551 
 2400   0.0000       7.460449       203.0091 
 2401   0.0000       7.462637       203.0687 
 2402   0.0000       7.468683       203.2332 
 2403   0.0000       7.475269       203.4124 
 2404   0.0000       7.485896       203.7016 
 2405   0.0000       7.491156       203.8447 
 2406   0.0000       7.496050       203.9779 
 2407   0.0000       7.503127       204.1705 
 2408   0.0000       7.504713       204.2136 
 2409   0.0000       7.524708       204.7577 
 2410   0.0000       7.539391       205.1573 
 2411   0.0000       7.546955       205.3631 
 2412   0.0000       7.563294       205.8077 
 2413   0.0000       7.571777       206.0385 
 2414   0.0000       7.592053       206.5903 
 2415   0.0000       7.607122       207.0003 
 2416   0.0000       7.619454       207.3359 
 2417   0.0000       7.652841       208.2444 
 2418   0.0000       7.661759       208.4871 
 2419   0.0000       7.665646       208.5928 
 2420   0.0000       7.685467       209.1322 
 2421   0.0000       7.759215       211.1390 
 2422   0.0000       7.817206       212.7170 
 2423   0.0000       7.845961       213.4994 
 2424   0.0000       7.982110       217.2043 
 2425   0.0000       8.041096       218.8093 
 2426   0.0000       8.092958       220.2206 
 2427   0.0000       8.117041       220.8759 
 2428   0.0000       8.128613       221.1908 
 2429   0.0000       8.132290       221.2909 
 2430   0.0000       8.146405       221.6749 
 2431   0.0000       8.175726       222.4728 
 2432   0.0000       8.182405       222.6546 
 2433   0.0000       8.187734       222.7996 
 2434   0.0000       8.190944       222.8869 
 2435   0.0000       8.193616       222.9596 
 2436   0.0000       8.197838       223.0745 
 2437   0.0000       8.206379       223.3069 
 2438   0.0000       8.213957       223.5131 
 2439   0.0000       8.236722       224.1326 
 2440   0.0000       8.249149       224.4708 
 2441   0.0000       8.250351       224.5035 
 2442   0.0000       8.265981       224.9288 
 2443   0.0000       8.285227       225.4525 
 2444   0.0000       8.290239       225.5889 
 2445   0.0000       8.340230       226.9492 
 2446   0.0000       8.345428       227.0906 
 2447   0.0000       8.346337       227.1154 
 2448   0.0000       8.370983       227.7860 
 2449   0.0000       8.401992       228.6298 
 2450   0.0000       8.417351       229.0478 
 2451   0.0000       8.433457       229.4860 
 2452   0.0000       8.493986       231.1331 
 2453   0.0000       8.619689       234.5537 
 2454   0.0000      12.816572       348.7566 
 2455   0.0000      13.017117       354.2138 
 2456   0.0000      13.171068       358.4030 
 2457   0.0000      13.243523       360.3746 
 2458   0.0000      13.459190       366.2432 
 2459   0.0000      13.495802       367.2394 
 2460   0.0000      13.510776       367.6469 
 2461   0.0000      13.562194       369.0461 
 2462   0.0000      13.686130       372.4185 
 2463   0.0000      13.730709       373.6316 
 2464   0.0000      13.802426       375.5831 
 2465   0.0000      13.848704       376.8424 
 2466   0.0000      13.886604       377.8737 
 2467   0.0000      13.918795       378.7497 
 2468   0.0000      14.004359       381.0780 
 2469   0.0000      14.079956       383.1351 
 2470   0.0000      14.094239       383.5237 
 2471   0.0000      14.206865       386.5885 
 2472   0.0000      14.220484       386.9590 
 2473   0.0000      14.225510       387.0958 
 2474   0.0000      14.360968       390.7818 
 2475   0.0000      14.436875       392.8474 
 2476   0.0000      14.470291       393.7566 
 2477   0.0000      14.548744       395.8915 
 2478   0.0000      14.578851       396.7107 
 2479   0.0000      14.688963       399.7070 
 2480   0.0000      14.740356       401.1055 
 2481   0.0000      15.124189       411.5501 
 2482   0.0000      15.238542       414.6618 
 2483   0.0000      15.943741       433.8513 
 2484   0.0000      15.981034       434.8661 
 2485   0.0000      16.284749       443.1305 
 2486   0.0000      16.663728       453.4431 
 2487   0.0000      17.050452       463.9664 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.440637
   1 H :    0.208885
   2 H :    0.192483
   3 C :   -0.236109
   4 H :    0.158192
   5 H :    0.220218
   6 C :   -0.227452
   7 H :    0.212365
   8 H :    0.126800
   9 C :   -0.186611
  10 H :    0.178186
  11 H :    0.161783
  12 O :   -0.638692
  13 H :    0.276855
  14 O :   -0.346190
  15 H :    0.173771
  16 O :   -0.485251
  17 H :    0.262936
  18 H :    0.211143
  19 O :   -0.529262
  20 H :    0.288069
  21 H :    0.209813
  22 O :   -0.602970
  23 H :    0.349038
  24 H :    0.216148
  25 O :   -0.654999
  26 H :    0.338092
  27 H :    0.292099
  28 O :   -0.358357
  29 H :    0.167943
  30 H :    0.208384
  31 O :   -0.643411
  32 H :    0.315560
  33 H :    0.310794
  34 O :   -0.684968
  35 H :    0.339386
  36 H :    0.346044
  37 O :   -0.574539
  38 H :    0.290689
  39 H :    0.272608
  40 O :   -0.605135
  41 H :    0.249357
  42 H :    0.317512
  43 O :   -0.522951
  44 H :    0.220333
  45 H :    0.299411
  46 O :   -0.556146
  47 H :    0.301614
  48 H :    0.261566
  49 O :   -0.571451
  50 H :    0.254268
  51 H :    0.286815
  52 O :   -0.475387
  53 H :    0.293739
  54 H :    0.241773
  55 O :   -0.584252
  56 H :    0.232752
  57 H :    0.336134
  58 O :   -0.589251
  59 H :    0.295647
  60 H :    0.314306
  61 O :   -0.591983
  62 H :    0.258002
  63 H :    0.321353
  64 O :   -0.593266
  65 H :    0.295222
  66 H :    0.266937
  67 O :   -0.423732
  68 H :    0.268977
  69 H :    0.213909
  70 O :   -0.483692
  71 H :    0.202611
  72 H :    0.270248
  73 O :   -0.618574
  74 H :    0.324907
  75 H :    0.321605
  76 O :   -0.535383
  77 H :    0.306729
  78 H :    0.273851
  79 O :   -0.498186
  80 H :    0.295659
  81 H :    0.265197
  82 O :   -0.557170
  83 H :    0.264590
  84 H :    0.298641
  85 O :   -0.675732
  86 H :    0.359003
  87 H :    0.351014
  88 O :   -0.597518
  89 H :    0.351032
  90 H :    0.274613
  91 O :   -0.484991
  92 H :    0.319475
  93 H :    0.233869
  94 O :   -0.557830
  95 H :    0.282157
  96 H :    0.297979
  97 O :   -0.594066
  98 H :    0.270929
  99 H :    0.304123
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.614216
   1 H :    0.177507
   2 H :    0.131998
   3 C :   -0.396778
   4 H :    0.176354
   5 H :    0.178260
   6 C :   -0.342099
   7 H :    0.191412
   8 H :    0.166556
   9 C :   -0.656124
  10 H :    0.165414
  11 H :    0.154511
  12 O :    0.289031
  13 H :   -0.084460
  14 O :    0.340115
  15 H :   -0.097076
  16 O :    0.280367
  17 H :   -0.162556
  18 H :   -0.148981
  19 O :    0.232952
  20 H :   -0.173557
  21 H :   -0.132439
  22 O :    0.286427
  23 H :   -0.044315
  24 H :   -0.223234
  25 O :    0.145605
  26 H :   -0.083865
  27 H :   -0.091777
  28 O :    0.419116
  29 H :   -0.165805
  30 H :   -0.196724
  31 O :    0.218278
  32 H :   -0.148796
  33 H :   -0.139003
  34 O :    0.151749
  35 H :   -0.078951
  36 H :   -0.118201
  37 O :    0.176013
  38 H :   -0.126341
  39 H :   -0.072379
  40 O :    0.170128
  41 H :   -0.172598
  42 H :   -0.135382
  43 O :    0.198301
  44 H :   -0.161679
  45 H :   -0.061208
  46 O :    0.275090
  47 H :   -0.058803
  48 H :   -0.191155
  49 O :    0.199854
  50 H :   -0.104598
  51 H :   -0.155751
  52 O :    0.335287
  53 H :   -0.078190
  54 H :   -0.112811
  55 O :    0.118940
  56 H :   -0.133805
  57 H :   -0.038871
  58 O :    0.264876
  59 H :   -0.124466
  60 H :   -0.051411
  61 O :    0.238218
  62 H :   -0.101232
  63 H :   -0.167223
  64 O :    0.169783
  65 H :   -0.153804
  66 H :   -0.101009
  67 O :    0.315837
  68 H :   -0.083309
  69 H :   -0.148435
  70 O :    0.234961
  71 H :   -0.118847
  72 H :   -0.170445
  73 O :    0.269393
  74 H :   -0.076530
  75 H :   -0.143805
  76 O :    0.286829
  77 H :   -0.099135
  78 H :   -0.115044
  79 O :    0.285679
  80 H :   -0.031904
  81 H :   -0.106122
  82 O :    0.260451
  83 H :   -0.136217
  84 H :   -0.090170
  85 O :    0.193233
  86 H :   -0.059442
  87 H :   -0.061781
  88 O :    0.189118
  89 H :   -0.070987
  90 H :   -0.091982
  91 O :    0.352776
  92 H :   -0.018605
  93 H :   -0.165016
  94 O :    0.256338
  95 H :   -0.110624
  96 H :   -0.120626
  97 O :    0.184276
  98 H :   -0.119366
  99 H :   -0.140968
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.577250  s :     2.577250
      pz      :     0.873827  p :     2.520196
      px      :     0.796210
      py      :     0.850158
      dz2     :     0.189932  d :     1.031673
      dxz     :     0.187531
      dyz     :     0.140206
      dx2y2   :     0.284605
      dxy     :     0.229399
      f0      :     0.044879  f :     0.485096
      f+1     :     0.072266
      f-1     :     0.027845
      f+2     :     0.062597
      f-2     :     0.080239
      f+3     :     0.129623
      f-3     :     0.067647
  1 H s       :     0.673309  s :     0.673309
      pz      :     0.068201  p :     0.125995
      px      :     0.025719
      py      :     0.032075
      dz2     :     0.009161  d :     0.023189
      dxz     :     0.005257
      dyz     :     0.007625
      dx2y2   :     0.000393
      dxy     :     0.000753
  2 H s       :     0.673248  s :     0.673248
      pz      :     0.053397  p :     0.163020
      px      :     0.041128
      py      :     0.068494
      dz2     :     0.007246  d :     0.031735
      dxz     :     0.002119
      dyz     :     0.008688
      dx2y2   :     0.005989
      dxy     :     0.007692
  3 C s       :     2.569888  s :     2.569888
      pz      :     0.858921  p :     2.600850
      px      :     0.857595
      py      :     0.884335
      dz2     :     0.220085  d :     0.865565
      dxz     :     0.105570
      dyz     :     0.135133
      dx2y2   :     0.161948
      dxy     :     0.242829
      f0      :     0.035695  f :     0.360475
      f+1     :     0.041997
      f-1     :     0.054668
      f+2     :     0.037035
      f-2     :     0.056479
      f+3     :     0.086439
      f-3     :     0.048162
  4 H s       :     0.635379  s :     0.635379
      pz      :     0.044133  p :     0.158193
      px      :     0.062478
      py      :     0.051582
      dz2     :     0.004306  d :     0.030074
      dxz     :     0.004747
      dyz     :     0.003927
      dx2y2   :     0.009133
      dxy     :     0.007961
  5 H s       :     0.653189  s :     0.653189
      pz      :     0.071038  p :     0.142436
      px      :     0.034473
      py      :     0.036924
      dz2     :     0.009721  d :     0.026116
      dxz     :     0.007851
      dyz     :     0.008080
      dx2y2   :     0.000121
      dxy     :     0.000343
  6 C s       :     2.574093  s :     2.574093
      pz      :     0.872462  p :     2.596366
      px      :     0.852970
      py      :     0.870934
      dz2     :     0.152236  d :     0.824942
      dxz     :     0.149581
      dyz     :     0.219184
      dx2y2   :     0.122995
      dxy     :     0.180946
      f0      :     0.038246  f :     0.346698
      f+1     :     0.037834
      f-1     :     0.084514
      f+2     :     0.045421
      f-2     :     0.051695
      f+3     :     0.046455
      f-3     :     0.042534
  7 H s       :     0.643322  s :     0.643322
      pz      :     0.039302  p :     0.139175
      px      :     0.060482
      py      :     0.039391
      dz2     :     0.003028  d :     0.026091
      dxz     :     0.007055
      dyz     :     0.002780
      dx2y2   :     0.006595
      dxy     :     0.006632
  8 H s       :     0.658900  s :     0.658900
      pz      :     0.053371  p :     0.146520
      px      :     0.045503
      py      :     0.047646
      dz2     :     0.006699  d :     0.028024
      dxz     :     0.006128
      dyz     :     0.005921
      dx2y2   :     0.004568
      dxy     :     0.004707
  9 C s       :     2.575462  s :     2.575462
      pz      :     0.893514  p :     2.509866
      px      :     0.762006
      py      :     0.854346
      dz2     :     0.162203  d :     1.075032
      dxz     :     0.259327
      dyz     :     0.234518
      dx2y2   :     0.205199
      dxy     :     0.213784
      f0      :     0.072737  f :     0.495763
      f+1     :     0.061500
      f-1     :     0.045751
      f+2     :     0.079113
      f-2     :     0.065622
      f+3     :     0.088310
      f-3     :     0.082730
 10 H s       :     0.658675  s :     0.658675
      pz      :     0.055552  p :     0.149036
      px      :     0.038412
      py      :     0.055072
      dz2     :     0.006600  d :     0.026874
      dxz     :     0.004674
      dyz     :     0.006336
      dx2y2   :     0.004577
      dxy     :     0.004687
 11 H s       :     0.655193  s :     0.655193
      pz      :     0.065466  p :     0.164631
      px      :     0.035079
      py      :     0.064086
      dz2     :     0.005452  d :     0.025665
      dxz     :     0.002751
      dyz     :     0.007416
      dx2y2   :     0.005152
      dxy     :     0.004894
 12 O s       :     3.101281  s :     3.101281
      pz      :     1.372493  p :     4.179189
      px      :     1.282205
      py      :     1.524491
      dz2     :     0.032992  d :     0.354292
      dxz     :     0.122390
      dyz     :     0.030791
      dx2y2   :     0.071356
      dxy     :     0.096763
      f0      :     0.010327  f :     0.076208
      f+1     :     0.012342
      f-1     :     0.001987
      f+2     :     0.010889
      f-2     :     0.011185
      f+3     :     0.016058
      f-3     :     0.013421
 13 H s       :     0.550065  s :     0.550065
      pz      :     0.204256  p :     0.437075
      px      :     0.133440
      py      :     0.099379
      dz2     :     0.031329  d :     0.097319
      dxz     :     0.024506
      dyz     :     0.024876
      dx2y2   :     0.007381
      dxy     :     0.009227
 14 O s       :     3.058712  s :     3.058712
      pz      :     1.382512  p :     4.143332
      px      :     1.315652
      py      :     1.445168
      dz2     :     0.054459  d :     0.371792
      dxz     :     0.087777
      dyz     :     0.051387
      dx2y2   :     0.106032
      dxy     :     0.072137
      f0      :     0.005842  f :     0.086048
      f+1     :     0.019031
      f-1     :     0.008318
      f+2     :     0.007234
      f-2     :     0.011530
      f+3     :     0.024619
      f-3     :     0.009475
 15 H s       :     0.582397  s :     0.582397
      pz      :     0.158773  p :     0.402085
      px      :     0.133550
      py      :     0.109762
      dz2     :     0.032715  d :     0.112595
      dxz     :     0.026199
      dyz     :     0.024216
      dx2y2   :     0.014648
      dxy     :     0.014816
 16 O s       :     3.182248  s :     3.182248
      pz      :     1.501935  p :     4.418748
      px      :     1.439887
      py      :     1.476925
      dz2     :     0.005845  d :     0.096662
      dxz     :     0.027057
      dyz     :     0.020888
      dx2y2   :     0.016210
      dxy     :     0.026663
      f0      :     0.002850  f :     0.021975
      f+1     :     0.000728
      f-1     :     0.000737
      f+2     :     0.003599
      f-2     :     0.006535
      f+3     :     0.003095
      f-3     :     0.004430
 17 H s       :     0.601142  s :     0.601142
      pz      :     0.132566  p :     0.457095
      px      :     0.157196
      py      :     0.167333
      dz2     :     0.018795  d :     0.104319
      dxz     :     0.018114
      dyz     :     0.016958
      dx2y2   :     0.027250
      dxy     :     0.023203
 18 H s       :     0.610502  s :     0.610502
      pz      :     0.135061  p :     0.431854
      px      :     0.167067
      py      :     0.129726
      dz2     :     0.022307  d :     0.106624
      dxz     :     0.023600
      dyz     :     0.013647
      dx2y2   :     0.026011
      dxy     :     0.021059
 19 O s       :     3.194983  s :     3.194983
      pz      :     1.547264  p :     4.454347
      px      :     1.582715
      py      :     1.324367
      dz2     :     0.015916  d :     0.097737
      dxz     :     0.015851
      dyz     :     0.025475
      dx2y2   :     0.015664
      dxy     :     0.024831
      f0      :     0.001250  f :     0.019982
      f+1     :     0.002094
      f-1     :     0.003959
      f+2     :     0.001880
      f-2     :     0.005142
      f+3     :     0.004522
      f-3     :     0.001134
 20 H s       :     0.597699  s :     0.597699
      pz      :     0.224015  p :     0.476623
      px      :     0.138477
      py      :     0.114130
      dz2     :     0.030892  d :     0.099235
      dxz     :     0.020667
      dyz     :     0.019476
      dx2y2   :     0.013939
      dxy     :     0.014260
 21 H s       :     0.618177  s :     0.618177
      pz      :     0.111543  p :     0.413578
      px      :     0.129178
      py      :     0.172857
      dz2     :     0.009114  d :     0.100684
      dxz     :     0.006201
      dyz     :     0.028731
      dx2y2   :     0.026583
      dxy     :     0.030055
 22 O s       :     3.165925  s :     3.165925
      pz      :     1.516630  p :     4.392777
      px      :     1.355421
      py      :     1.520727
      dz2     :     0.019765  d :     0.133457
      dxz     :     0.024732
      dyz     :     0.031188
      dx2y2   :     0.028397
      dxy     :     0.029375
      f0      :     0.001524  f :     0.021415
      f+1     :     0.003875
      f-1     :     0.002175
      f+2     :     0.001527
      f-2     :     0.004472
      f+3     :     0.003499
      f-3     :     0.004343
 23 H s       :     0.579838  s :     0.579838
      pz      :     0.125518  p :     0.377267
      px      :     0.089275
      py      :     0.162475
      dz2     :     0.017202  d :     0.087210
      dxz     :     0.012598
      dyz     :     0.019122
      dx2y2   :     0.020150
      dxy     :     0.018137
 24 H s       :     0.616890  s :     0.616890
      pz      :     0.115077  p :     0.493580
      px      :     0.248134
      py      :     0.130369
      dz2     :     0.011713  d :     0.112764
      dxz     :     0.031424
      dyz     :     0.006725
      dx2y2   :     0.028739
      dxy     :     0.034163
 25 O s       :     3.253053  s :     3.253053
      pz      :     1.508551  p :     4.500306
      px      :     1.643075
      py      :     1.348680
      dz2     :     0.004859  d :     0.082307
      dxz     :     0.015093
      dyz     :     0.043130
      dx2y2   :     0.010988
      dxy     :     0.008237
      f0      :     0.002198  f :     0.018729
      f+1     :     0.001345
      f-1     :     0.005631
      f+2     :     0.004569
      f-2     :     0.003185
      f+3     :     0.000999
      f-3     :     0.000802
 26 H s       :     0.602201  s :     0.602201
      pz      :     0.154780  p :     0.396421
      px      :     0.108462
      py      :     0.133180
      dz2     :     0.016056  d :     0.085243
      dxz     :     0.012554
      dyz     :     0.023360
      dx2y2   :     0.016488
      dxy     :     0.016785
 27 H s       :     0.609871  s :     0.609871
      pz      :     0.155964  p :     0.393220
      px      :     0.103160
      py      :     0.134096
      dz2     :     0.020704  d :     0.088687
      dxz     :     0.014815
      dyz     :     0.024218
      dx2y2   :     0.013680
      dxy     :     0.015271
 28 O s       :     3.116581  s :     3.116581
      pz      :     1.471948  p :     4.317430
      px      :     1.372129
      py      :     1.473353
      dz2     :     0.015627  d :     0.123150
      dxz     :     0.050124
      dyz     :     0.020624
      dx2y2   :     0.012465
      dxy     :     0.024310
      f0      :     0.003152  f :     0.023723
      f+1     :     0.003656
      f-1     :     0.002779
      f+2     :     0.004044
      f-2     :     0.006792
      f+3     :     0.001803
      f-3     :     0.001497
 29 H s       :     0.623460  s :     0.623460
      pz      :     0.177240  p :     0.428568
      px      :     0.113599
      py      :     0.137729
      dz2     :     0.030176  d :     0.113778
      dxz     :     0.020308
      dyz     :     0.025041
      dx2y2   :     0.022585
      dxy     :     0.015668
 30 H s       :     0.614282  s :     0.614282
      pz      :     0.144521  p :     0.467324
      px      :     0.191957
      py      :     0.130846
      dz2     :     0.020443  d :     0.115118
      dxz     :     0.029350
      dyz     :     0.013850
      dx2y2   :     0.026817
      dxy     :     0.024657
 31 O s       :     3.185889  s :     3.185889
      pz      :     1.474093  p :     4.513373
      px      :     1.644205
      py      :     1.395075
      dz2     :     0.024014  d :     0.066223
      dxz     :     0.005973
      dyz     :     0.009640
      dx2y2   :     0.020707
      dxy     :     0.005889
      f0      :     0.003825  f :     0.016237
      f+1     :     0.001876
      f-1     :     0.004838
      f+2     :     0.000828
      f-2     :     0.000370
      f+3     :     0.002157
      f-3     :     0.002343
 32 H s       :     0.612860  s :     0.612860
      pz      :     0.091671  p :     0.437844
      px      :     0.115750
      py      :     0.230423
      dz2     :     0.008029  d :     0.098093
      dxz     :     0.001920
      dyz     :     0.028549
      dx2y2   :     0.026915
      dxy     :     0.032680
 33 H s       :     0.627870  s :     0.627870
      pz      :     0.184002  p :     0.402804
      px      :     0.124900
      py      :     0.093903
      dz2     :     0.037514  d :     0.108329
      dxz     :     0.033938
      dyz     :     0.026223
      dx2y2   :     0.005825
      dxy     :     0.004830
 34 O s       :     3.235015  s :     3.235015
      pz      :     1.599557  p :     4.513732
      px      :     1.512695
      py      :     1.401480
      dz2     :     0.010129  d :     0.081267
      dxz     :     0.029188
      dyz     :     0.005191
      dx2y2   :     0.026899
      dxy     :     0.009861
      f0      :     0.000569  f :     0.018237
      f+1     :     0.002300
      f-1     :     0.002572
      f+2     :     0.004558
      f-2     :     0.001734
      f+3     :     0.001998
      f-3     :     0.004506
 35 H s       :     0.623418  s :     0.623418
      pz      :     0.100366  p :     0.362061
      px      :     0.092367
      py      :     0.169329
      dz2     :     0.008148  d :     0.093471
      dxz     :     0.001413
      dyz     :     0.029798
      dx2y2   :     0.026813
      dxy     :     0.027299
 36 H s       :     0.594870  s :     0.594870
      pz      :     0.181996  p :     0.434189
      px      :     0.171322
      py      :     0.080871
      dz2     :     0.023464  d :     0.089142
      dxz     :     0.024288
      dyz     :     0.010324
      dx2y2   :     0.017379
      dxy     :     0.013688
 37 O s       :     3.220596  s :     3.220596
      pz      :     1.597377  p :     4.517867
      px      :     1.616973
      py      :     1.303518
      dz2     :     0.009434  d :     0.068145
      dxz     :     0.006914
      dyz     :     0.018081
      dx2y2   :     0.017091
      dxy     :     0.016625
      f0      :     0.001531  f :     0.017378
      f+1     :     0.001159
      f-1     :     0.001891
      f+2     :     0.002471
      f-2     :     0.005346
      f+3     :     0.003842
      f-3     :     0.001139
 38 H s       :     0.608909  s :     0.608909
      pz      :     0.158334  p :     0.419021
      px      :     0.146788
      py      :     0.113899
      dz2     :     0.024547  d :     0.098412
      dxz     :     0.018267
      dyz     :     0.018989
      dx2y2   :     0.019203
      dxy     :     0.017406
 39 H s       :     0.618226  s :     0.618226
      pz      :     0.110124  p :     0.360288
      px      :     0.113271
      py      :     0.136893
      dz2     :     0.010363  d :     0.093866
      dxz     :     0.004461
      dyz     :     0.028130
      dx2y2   :     0.021583
      dxy     :     0.029329
 40 O s       :     3.214793  s :     3.214793
      pz      :     1.628179  p :     4.520355
      px      :     1.360931
      py      :     1.531245
      dz2     :     0.009675  d :     0.076526
      dxz     :     0.016838
      dyz     :     0.005383
      dx2y2   :     0.017198
      dxy     :     0.027431
      f0      :     0.002081  f :     0.018198
      f+1     :     0.000580
      f-1     :     0.001413
      f+2     :     0.002702
      f-2     :     0.003873
      f+3     :     0.004976
      f-3     :     0.002574
 41 H s       :     0.614836  s :     0.614836
      pz      :     0.156918  p :     0.453489
      px      :     0.169931
      py      :     0.126639
      dz2     :     0.020798  d :     0.104273
      dxz     :     0.026966
      dyz     :     0.009588
      dx2y2   :     0.019397
      dxy     :     0.027525
 42 H s       :     0.597663  s :     0.597663
      pz      :     0.114781  p :     0.440674
      px      :     0.113849
      py      :     0.212044
      dz2     :     0.010856  d :     0.097046
      dxz     :     0.011471
      dyz     :     0.022924
      dx2y2   :     0.030536
      dxy     :     0.021259
 43 O s       :     3.217662  s :     3.217662
      pz      :     1.684604  p :     4.503529
      px      :     1.291736
      py      :     1.527190
      dz2     :     0.010525  d :     0.063019
      dxz     :     0.001453
      dyz     :     0.002817
      dx2y2   :     0.008065
      dxy     :     0.040158
      f0      :     0.000951  f :     0.017490
      f+1     :     0.002169
      f-1     :     0.001700
      f+2     :     0.000198
      f-2     :     0.000355
      f+3     :     0.005236
      f-3     :     0.006880
 44 H s       :     0.637623  s :     0.637623
      pz      :     0.126196  p :     0.418195
      px      :     0.141210
      py      :     0.150789
      dz2     :     0.008565  d :     0.105861
      dxz     :     0.027158
      dyz     :     0.012068
      dx2y2   :     0.028197
      dxy     :     0.029872
 45 H s       :     0.613089  s :     0.613089
      pz      :     0.107211  p :     0.355698
      px      :     0.103600
      py      :     0.144887
      dz2     :     0.008490  d :     0.092421
      dxz     :     0.016317
      dyz     :     0.016239
      dx2y2   :     0.026958
      dxy     :     0.024417
 46 O s       :     3.163458  s :     3.163458
      pz      :     1.462231  p :     4.437024
      px      :     1.434335
      py      :     1.540458
      dz2     :     0.040594  d :     0.106784
      dxz     :     0.026208
      dyz     :     0.005953
      dx2y2   :     0.013640
      dxy     :     0.020389
      f0      :     0.002327  f :     0.017644
      f+1     :     0.005422
      f-1     :     0.002599
      f+2     :     0.000722
      f-2     :     0.001385
      f+3     :     0.001223
      f-3     :     0.003967
 47 H s       :     0.610399  s :     0.610399
      pz      :     0.082113  p :     0.353718
      px      :     0.137042
      py      :     0.134563
      dz2     :     0.008975  d :     0.094686
      dxz     :     0.017999
      dyz     :     0.010080
      dx2y2   :     0.031623
      dxy     :     0.026009
 48 H s       :     0.632460  s :     0.632460
      pz      :     0.206656  p :     0.448577
      px      :     0.126622
      py      :     0.115299
      dz2     :     0.037764  d :     0.110118
      dxz     :     0.026507
      dyz     :     0.029011
      dx2y2   :     0.007108
      dxy     :     0.009728
 49 O s       :     3.226981  s :     3.226981
      pz      :     1.595199  p :     4.486547
      px      :     1.348606
      py      :     1.542742
      dz2     :     0.006676  d :     0.068199
      dxz     :     0.016577
      dyz     :     0.011482
      dx2y2   :     0.020916
      dxy     :     0.012547
      f0      :     0.002155  f :     0.018419
      f+1     :     0.000574
      f-1     :     0.001204
      f+2     :     0.004876
      f-2     :     0.003915
      f+3     :     0.004351
      f-3     :     0.001344
 50 H s       :     0.626104  s :     0.626104
      pz      :     0.136152  p :     0.379355
      px      :     0.092715
      py      :     0.150487
      dz2     :     0.021614  d :     0.099139
      dxz     :     0.013000
      dyz     :     0.022871
      dx2y2   :     0.024752
      dxy     :     0.016902
 51 H s       :     0.607238  s :     0.607238
      pz      :     0.134064  p :     0.449872
      px      :     0.205791
      py      :     0.110016
      dz2     :     0.013725  d :     0.098642
      dxz     :     0.031053
      dyz     :     0.004019
      dx2y2   :     0.019905
      dxy     :     0.029940
 52 O s       :     3.158448  s :     3.158448
      pz      :     1.342464  p :     4.367377
      px      :     1.534071
      py      :     1.490842
      dz2     :     0.056327  d :     0.116169
      dxz     :     0.015281
      dyz     :     0.015216
      dx2y2   :     0.010332
      dxy     :     0.019011
      f0      :     0.007463  f :     0.022719
      f+1     :     0.003636
      f-1     :     0.004702
      f+2     :     0.000484
      f-2     :     0.001563
      f+3     :     0.003698
      f-3     :     0.001173
 53 H s       :     0.611232  s :     0.611232
      pz      :     0.078489  p :     0.366936
      px      :     0.135492
      py      :     0.152955
      dz2     :     0.011468  d :     0.100022
      dxz     :     0.010461
      dyz     :     0.016487
      dx2y2   :     0.035205
      dxy     :     0.026401
 54 H s       :     0.624939  s :     0.624939
      pz      :     0.185606  p :     0.386204
      px      :     0.101736
      py      :     0.098862
      dz2     :     0.035841  d :     0.101668
      dxz     :     0.032895
      dyz     :     0.030812
      dx2y2   :     0.000951
      dxy     :     0.001168
 55 O s       :     3.238189  s :     3.238189
      pz      :     1.682946  p :     4.554415
      px      :     1.471086
      py      :     1.400384
      dz2     :     0.011619  d :     0.071765
      dxz     :     0.003462
      dyz     :     0.007480
      dx2y2   :     0.034810
      dxy     :     0.014394
      f0      :     0.001564  f :     0.016690
      f+1     :     0.001964
      f-1     :     0.000936
      f+2     :     0.002434
      f-2     :     0.000362
      f+3     :     0.003376
      f-3     :     0.006053
 56 H s       :     0.636271  s :     0.636271
      pz      :     0.114289  p :     0.397496
      px      :     0.190910
      py      :     0.092297
      dz2     :     0.008562  d :     0.100038
      dxz     :     0.032104
      dyz     :     0.003404
      dx2y2   :     0.030678
      dxy     :     0.025290
 57 H s       :     0.596912  s :     0.596912
      pz      :     0.102231  p :     0.359082
      px      :     0.073278
      py      :     0.183574
      dz2     :     0.011246  d :     0.082877
      dxz     :     0.002256
      dyz     :     0.027426
      dx2y2   :     0.021395
      dxy     :     0.020553
 58 O s       :     3.185056  s :     3.185056
      pz      :     1.585516  p :     4.396101
      px      :     1.475893
      py      :     1.334692
      dz2     :     0.027905  d :     0.131657
      dxz     :     0.019662
      dyz     :     0.019044
      dx2y2   :     0.017203
      dxy     :     0.047844
      f0      :     0.002498  f :     0.022310
      f+1     :     0.002342
      f-1     :     0.002144
      f+2     :     0.001187
      f-2     :     0.004209
      f+3     :     0.004673
      f-3     :     0.005258
 59 H s       :     0.600597  s :     0.600597
      pz      :     0.102651  p :     0.425490
      px      :     0.161465
      py      :     0.161374
      dz2     :     0.009436  d :     0.098378
      dxz     :     0.017758
      dyz     :     0.016076
      dx2y2   :     0.030395
      dxy     :     0.024714
 60 H s       :     0.607976  s :     0.607976
      pz      :     0.113797  p :     0.349176
      px      :     0.108109
      py      :     0.127270
      dz2     :     0.016457  d :     0.094259
      dxz     :     0.010018
      dyz     :     0.023292
      dx2y2   :     0.019311
      dxy     :     0.025180
 61 O s       :     3.200769  s :     3.200769
      pz      :     1.531061  p :     4.456511
      px      :     1.362912
      py      :     1.562537
      dz2     :     0.006773  d :     0.086685
      dxz     :     0.034850
      dyz     :     0.011103
      dx2y2   :     0.009222
      dxy     :     0.024737
      f0      :     0.002177  f :     0.017817
      f+1     :     0.004687
      f-1     :     0.001326
      f+2     :     0.002346
      f-2     :     0.004566
      f+3     :     0.001497
      f-3     :     0.001217
 62 H s       :     0.626270  s :     0.626270
      pz      :     0.148129  p :     0.375522
      px      :     0.117807
      py      :     0.109585
      dz2     :     0.023619  d :     0.099440
      dxz     :     0.025022
      dyz     :     0.016905
      dx2y2   :     0.017396
      dxy     :     0.016497
 63 H s       :     0.586062  s :     0.586062
      pz      :     0.157068  p :     0.481308
      px      :     0.177392
      py      :     0.146848
      dz2     :     0.017470  d :     0.099854
      dxz     :     0.023695
      dyz     :     0.015964
      dx2y2   :     0.023471
      dxy     :     0.019254
 64 O s       :     3.214448  s :     3.214448
      pz      :     1.314738  p :     4.527138
      px      :     1.538467
      py      :     1.673933
      dz2     :     0.016750  d :     0.071611
      dxz     :     0.034360
      dyz     :     0.006688
      dx2y2   :     0.009235
      dxy     :     0.004578
      f0      :     0.002307  f :     0.017019
      f+1     :     0.005090
      f-1     :     0.002069
      f+2     :     0.004263
      f-2     :     0.001670
      f+3     :     0.001277
      f-3     :     0.000344
 65 H s       :     0.607276  s :     0.607276
      pz      :     0.126291  p :     0.449977
      px      :     0.210942
      py      :     0.112745
      dz2     :     0.020942  d :     0.096551
      dxz     :     0.023279
      dyz     :     0.013328
      dx2y2   :     0.017512
      dxy     :     0.021490
 66 H s       :     0.628092  s :     0.628092
      pz      :     0.139932  p :     0.374223
      px      :     0.114358
      py      :     0.119933
      dz2     :     0.027815  d :     0.098694
      dxz     :     0.029610
      dyz     :     0.028620
      dx2y2   :     0.006156
      dxy     :     0.006493
 67 O s       :     3.165980  s :     3.165980
      pz      :     1.473029  p :     4.388218
      px      :     1.409204
      py      :     1.505986
      dz2     :     0.009894  d :     0.109887
      dxz     :     0.040322
      dyz     :     0.017922
      dx2y2   :     0.014307
      dxy     :     0.027444
      f0      :     0.001281  f :     0.020077
      f+1     :     0.003250
      f-1     :     0.002617
      f+2     :     0.002704
      f-2     :     0.003877
      f+3     :     0.004447
      f-3     :     0.001901
 68 H s       :     0.600926  s :     0.600926
      pz      :     0.161677  p :     0.391031
      px      :     0.126830
      py      :     0.102524
      dz2     :     0.026829  d :     0.091351
      dxz     :     0.020183
      dyz     :     0.018443
      dx2y2   :     0.010941
      dxy     :     0.014954
 69 H s       :     0.632570  s :     0.632570
      pz      :     0.107210  p :     0.404594
      px      :     0.129838
      py      :     0.167546
      dz2     :     0.012448  d :     0.111271
      dxz     :     0.014839
      dyz     :     0.020950
      dx2y2   :     0.036462
      dxy     :     0.026573
 70 O s       :     3.188333  s :     3.188333
      pz      :     1.344725  p :     4.489093
      px      :     1.652437
      py      :     1.491931
      dz2     :     0.024329  d :     0.071387
      dxz     :     0.007121
      dyz     :     0.026627
      dx2y2   :     0.008734
      dxy     :     0.004576
      f0      :     0.004209  f :     0.016227
      f+1     :     0.001789
      f-1     :     0.003193
      f+2     :     0.003859
      f-2     :     0.000890
      f+3     :     0.000831
      f-3     :     0.001456
 71 H s       :     0.639404  s :     0.639404
      pz      :     0.093686  p :     0.379529
      px      :     0.117680
      py      :     0.168163
      dz2     :     0.019287  d :     0.099914
      dxz     :     0.009164
      dyz     :     0.022995
      dx2y2   :     0.022252
      dxy     :     0.026218
 72 H s       :     0.619996  s :     0.619996
      pz      :     0.206636  p :     0.446809
      px      :     0.129289
      py      :     0.110883
      dz2     :     0.031651  d :     0.103641
      dxz     :     0.032958
      dyz     :     0.031116
      dx2y2   :     0.003529
      dxy     :     0.004387
 73 O s       :     3.177282  s :     3.177282
      pz      :     1.473557  p :     4.417117
      px      :     1.368751
      py      :     1.574809
      dz2     :     0.039669  d :     0.119551
      dxz     :     0.015602
      dyz     :     0.007145
      dx2y2   :     0.047613
      dxy     :     0.009523
      f0      :     0.002178  f :     0.016657
      f+1     :     0.005828
      f-1     :     0.001479
      f+2     :     0.000640
      f-2     :     0.000430
      f+3     :     0.003598
      f-3     :     0.002504
 74 H s       :     0.614034  s :     0.614034
      pz      :     0.171216  p :     0.364896
      px      :     0.088394
      py      :     0.105286
      dz2     :     0.033425  d :     0.097600
      dxz     :     0.023199
      dyz     :     0.027102
      dx2y2   :     0.006859
      dxy     :     0.007016
 75 H s       :     0.594291  s :     0.594291
      pz      :     0.081761  p :     0.455775
      px      :     0.271291
      py      :     0.102723
      dz2     :     0.008650  d :     0.093739
      dxz     :     0.026030
      dyz     :     0.000579
      dx2y2   :     0.026194
      dxy     :     0.032287
 76 O s       :     3.179572  s :     3.179572
      pz      :     1.444946  p :     4.423410
      px      :     1.446356
      py      :     1.532108
      dz2     :     0.008865  d :     0.088405
      dxz     :     0.024764
      dyz     :     0.013695
      dx2y2   :     0.021709
      dxy     :     0.019371
      f0      :     0.002302  f :     0.021784
      f+1     :     0.003899
      f-1     :     0.000682
      f+2     :     0.002123
      f-2     :     0.006231
      f+3     :     0.003329
      f-3     :     0.003217
 77 H s       :     0.602653  s :     0.602653
      pz      :     0.135378  p :     0.404051
      px      :     0.148849
      py      :     0.119824
      dz2     :     0.023885  d :     0.092431
      dxz     :     0.021926
      dyz     :     0.015938
      dx2y2   :     0.014864
      dxy     :     0.015817
 78 H s       :     0.619571  s :     0.619571
      pz      :     0.113134  p :     0.389778
      px      :     0.152105
      py      :     0.124538
      dz2     :     0.021108  d :     0.105696
      dxz     :     0.021825
      dyz     :     0.014046
      dx2y2   :     0.025789
      dxy     :     0.022928
 79 O s       :     3.186270  s :     3.186270
      pz      :     1.427940  p :     4.392829
      px      :     1.440238
      py      :     1.524651
      dz2     :     0.013020  d :     0.113089
      dxz     :     0.024584
      dyz     :     0.020293
      dx2y2   :     0.047094
      dxy     :     0.008098
      f0      :     0.002517  f :     0.022133
      f+1     :     0.003608
      f-1     :     0.001837
      f+2     :     0.005832
      f-2     :     0.002368
      f+3     :     0.004991
      f-3     :     0.000982
 80 H s       :     0.604447  s :     0.604447
      pz      :     0.106559  p :     0.338303
      px      :     0.145095
      py      :     0.086650
      dz2     :     0.020220  d :     0.089153
      dxz     :     0.023489
      dyz     :     0.010913
      dx2y2   :     0.017557
      dxy     :     0.016974
 81 H s       :     0.617470  s :     0.617470
      pz      :     0.125886  p :     0.383411
      px      :     0.104294
      py      :     0.153230
      dz2     :     0.026564  d :     0.105240
      dxz     :     0.017397
      dyz     :     0.023483
      dx2y2   :     0.019139
      dxy     :     0.018656
 82 O s       :     3.195603  s :     3.195603
      pz      :     1.634549  p :     4.438490
      px      :     1.316963
      py      :     1.486978
      dz2     :     0.009382  d :     0.085831
      dxz     :     0.009472
      dyz     :     0.019716
      dx2y2   :     0.021624
      dxy     :     0.025638
      f0      :     0.002117  f :     0.019624
      f+1     :     0.001282
      f-1     :     0.000843
      f+2     :     0.002478
      f-2     :     0.003470
      f+3     :     0.005093
      f-3     :     0.004342
 83 H s       :     0.620377  s :     0.620377
      pz      :     0.136571  p :     0.415416
      px      :     0.110851
      py      :     0.167993
      dz2     :     0.016795  d :     0.100424
      dxz     :     0.012575
      dyz     :     0.022584
      dx2y2   :     0.028618
      dxy     :     0.019853
 84 H s       :     0.616669  s :     0.616669
      pz      :     0.113414  p :     0.374009
      px      :     0.151297
      py      :     0.109299
      dz2     :     0.009275  d :     0.099492
      dxz     :     0.032098
      dyz     :     0.002923
      dx2y2   :     0.022476
      dxy     :     0.032720
 85 O s       :     3.220674  s :     3.220674
      pz      :     1.435385  p :     4.495853
      px      :     1.654753
      py      :     1.405715
      dz2     :     0.022976  d :     0.073215
      dxz     :     0.009193
      dyz     :     0.014559
      dx2y2   :     0.022019
      dxy     :     0.004468
      f0      :     0.003272  f :     0.017026
      f+1     :     0.003057
      f-1     :     0.003746
      f+2     :     0.002402
      f-2     :     0.000326
      f+3     :     0.000724
      f-3     :     0.003498
 86 H s       :     0.605864  s :     0.605864
      pz      :     0.079750  p :     0.358930
      px      :     0.102685
      py      :     0.176495
      dz2     :     0.010198  d :     0.094648
      dxz     :     0.000955
      dyz     :     0.026063
      dx2y2   :     0.025880
      dxy     :     0.031552
 87 H s       :     0.615783  s :     0.615783
      pz      :     0.163120  p :     0.354354
      px      :     0.115462
      py      :     0.075772
      dz2     :     0.032927  d :     0.091644
      dxz     :     0.028521
      dyz     :     0.020839
      dx2y2   :     0.005316
      dxy     :     0.004042
 88 O s       :     3.224336  s :     3.224336
      pz      :     1.393439  p :     4.511468
      px      :     1.491276
      py      :     1.626753
      dz2     :     0.025705  d :     0.059198
      dxz     :     0.008566
      dyz     :     0.008624
      dx2y2   :     0.009634
      dxy     :     0.006669
      f0      :     0.004739  f :     0.015879
      f+1     :     0.003146
      f-1     :     0.002176
      f+2     :     0.001752
      f-2     :     0.000596
      f+3     :     0.001180
      f-3     :     0.002290
 89 H s       :     0.608602  s :     0.608602
      pz      :     0.083421  p :     0.366903
      px      :     0.170683
      py      :     0.112798
      dz2     :     0.013614  d :     0.095483
      dxz     :     0.021353
      dyz     :     0.005330
      dx2y2   :     0.027567
      dxy     :     0.027618
 90 H s       :     0.628779  s :     0.628779
      pz      :     0.162386  p :     0.367679
      px      :     0.093201
      py      :     0.112092
      dz2     :     0.032707  d :     0.095524
      dxz     :     0.027062
      dyz     :     0.030031
      dx2y2   :     0.002597
      dxy     :     0.003127
 91 O s       :     3.162785  s :     3.162785
      pz      :     1.466300  p :     4.334206
      px      :     1.478895
      py      :     1.389011
      dz2     :     0.027700  d :     0.127330
      dxz     :     0.032111
      dyz     :     0.016976
      dx2y2   :     0.027650
      dxy     :     0.022892
      f0      :     0.002905  f :     0.022903
      f+1     :     0.003986
      f-1     :     0.002984
      f+2     :     0.004059
      f-2     :     0.003143
      f+3     :     0.004166
      f-3     :     0.001659
 92 H s       :     0.584204  s :     0.584204
      pz      :     0.146257  p :     0.341293
      px      :     0.112833
      py      :     0.082203
      dz2     :     0.029125  d :     0.093108
      dxz     :     0.023822
      dyz     :     0.017328
      dx2y2   :     0.012678
      dxy     :     0.010155
 93 H s       :     0.626353  s :     0.626353
      pz      :     0.135248  p :     0.421024
      px      :     0.120414
      py      :     0.165363
      dz2     :     0.014786  d :     0.117639
      dxz     :     0.009820
      dyz     :     0.033542
      dx2y2   :     0.029736
      dxy     :     0.029755
 94 O s       :     3.193389  s :     3.193389
      pz      :     1.452190  p :     4.455877
      px      :     1.514438
      py      :     1.489249
      dz2     :     0.022404  d :     0.077754
      dxz     :     0.024510
      dyz     :     0.002562
      dx2y2   :     0.008658
      dxy     :     0.019620
      f0      :     0.001412  f :     0.016643
      f+1     :     0.005511
      f-1     :     0.002796
      f+2     :     0.002077
      f-2     :     0.000290
      f+3     :     0.003949
      f-3     :     0.000609
 95 H s       :     0.629560  s :     0.629560
      pz      :     0.166343  p :     0.380217
      px      :     0.119870
      py      :     0.094004
      dz2     :     0.035001  d :     0.100847
      dxz     :     0.027066
      dyz     :     0.022324
      dx2y2   :     0.008064
      dxy     :     0.008392
 96 H s       :     0.619429  s :     0.619429
      pz      :     0.086253  p :     0.405998
      px      :     0.130403
      py      :     0.189342
      dz2     :     0.009161  d :     0.095199
      dxz     :     0.007990
      dyz     :     0.020319
      dx2y2   :     0.031917
      dxy     :     0.025812
 97 O s       :     3.210523  s :     3.210523
      pz      :     1.376259  p :     4.518334
      px      :     1.500463
      py      :     1.641611
      dz2     :     0.018337  d :     0.069635
      dxz     :     0.018157
      dyz     :     0.013672
      dx2y2   :     0.016324
      dxy     :     0.003145
      f0      :     0.003044  f :     0.017232
      f+1     :     0.001951
      f-1     :     0.004080
      f+2     :     0.003732
      f-2     :     0.001236
      f+3     :     0.002576
      f-3     :     0.000614
 98 H s       :     0.612092  s :     0.612092
      pz      :     0.173276  p :     0.409287
      px      :     0.101911
      py      :     0.134100
      dz2     :     0.029885  d :     0.097987
      dxz     :     0.026486
      dyz     :     0.028667
      dx2y2   :     0.006983
      dxy     :     0.005966
 99 H s       :     0.605572  s :     0.605572
      pz      :     0.100292  p :     0.438347
      px      :     0.227103
      py      :     0.110952
      dz2     :     0.016860  d :     0.097049
      dxz     :     0.023587
      dyz     :     0.006552
      dx2y2   :     0.022537
      dxy     :     0.027512
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.4406     6.0000    -0.4406     3.8653     3.8653     0.0000
  1 H      0.7911     1.0000     0.2089     0.9361     0.9361     0.0000
  2 H      0.8075     1.0000     0.1925     0.9838     0.9838     0.0000
  3 C      6.2361     6.0000    -0.2361     3.6287     3.6287     0.0000
  4 H      0.8418     1.0000     0.1582     0.9813     0.9813     0.0000
  5 H      0.7798     1.0000     0.2202     0.9037     0.9037     0.0000
  6 C      6.2275     6.0000    -0.2275     3.7165     3.7165    -0.0000
  7 H      0.7876     1.0000     0.2124     0.9417     0.9417    -0.0000
  8 H      0.8732     1.0000     0.1268     0.9980     0.9980     0.0000
  9 C      6.1866     6.0000    -0.1866     3.6461     3.6461     0.0000
 10 H      0.8218     1.0000     0.1782     0.9668     0.9668     0.0000
 11 H      0.8382     1.0000     0.1618     0.9841     0.9841     0.0000
 12 O      8.6387     8.0000    -0.6387     2.0478     2.0478     0.0000
 13 H      0.7231     1.0000     0.2769     0.9806     0.9806     0.0000
 14 O      8.3462     8.0000    -0.3462     1.9360     1.9360    -0.0000
 15 H      0.8262     1.0000     0.1738     0.9963     0.9963    -0.0000
 16 O      8.4853     8.0000    -0.4853     1.8960     1.8960    -0.0000
 17 H      0.7371     1.0000     0.2629     0.9382     0.9382     0.0000
 18 H      0.7889     1.0000     0.2111     0.9900     0.9900    -0.0000
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541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9678 B(  0-C ,  2-H ) :   1.0729 B(  0-C ,  3-C ) :   0.7547 
B(  0-C , 14-O ) :   0.8190 B(  0-C , 88-O ) :   0.1158 B(  3-C ,  4-H ) :   1.0046 
B(  3-C ,  5-H ) :   0.9256 B(  3-C ,  6-C ) :   0.7948 B(  3-C ,  9-C ) :   0.1721 
B(  6-C ,  7-H ) :   1.0110 B(  6-C ,  8-H ) :   1.0083 B(  6-C ,  9-C ) :   0.8092 
B(  9-C , 10-H ) :   0.9853 B(  9-C , 11-H ) :   0.9556 B(  9-C , 12-O ) :   0.8432 
B( 12-O , 13-H ) :   0.9659 B( 14-O , 15-H ) :   0.9965 B( 16-O , 17-H ) :   0.9088 
B( 16-O , 18-H ) :   0.9306 B( 19-O , 20-H ) :   0.8999 B( 19-O , 21-H ) :   0.9407 
B( 22-O , 23-H ) :   0.8390 B( 22-O , 24-H ) :   0.9692 B( 25-O , 26-H ) :   0.8499 
B( 25-O , 27-H ) :   0.9230 B( 28-O , 29-H ) :   0.9796 B( 28-O , 30-H ) :   0.9533 
B( 31-O , 32-H ) :   0.8781 B( 31-O , 33-H ) :   0.9392 B( 34-O , 35-H ) :   0.8857 
B( 34-O , 36-H ) :   0.8101 B( 37-O , 38-H ) :   0.8767 B( 37-O , 39-H ) :   0.9540 
B( 40-O , 41-H ) :   0.9456 B( 40-O , 42-H ) :   0.9003 B( 43-O , 44-H ) :   0.9730 
B( 43-O , 45-H ) :   0.9377 B( 46-O , 47-H ) :   0.9503 B( 46-O , 48-H ) :   0.8809 
B( 49-O , 50-H ) :   0.9448 B( 49-O , 51-H ) :   0.9056 B( 52-O , 53-H ) :   0.9385 
B( 52-O , 54-H ) :   0.9225 B( 55-O , 56-H ) :   0.9552 B( 55-O , 57-H ) :   0.8882 
B( 58-O , 59-H ) :   0.8764 B( 58-O , 60-H ) :   0.9161 B( 61-O , 62-H ) :   0.9592 
B( 61-O , 63-H ) :   0.8407 B( 64-O , 65-H ) :   0.9032 B( 64-O , 66-H ) :   0.9936 
B( 67-O , 68-H ) :   0.9077 B( 67-O , 69-H ) :   0.9864 B( 70-O , 71-H ) :   1.0196 
B( 70-O , 72-H ) :   0.9402 B( 73-O , 74-H ) :   0.9129 B( 73-O , 75-H ) :   0.8761 
B( 76-O , 77-H ) :   0.8767 B( 76-O , 78-H ) :   0.9364 B( 79-O , 80-H ) :   0.9277 
B( 79-O , 81-H ) :   0.9397 B( 82-O , 83-H ) :   0.9260 B( 82-O , 84-H ) :   0.9402 
B( 85-O , 86-H ) :   0.8716 B( 85-O , 87-H ) :   0.8789 B( 88-O , 89-H ) :   0.8927 
B( 88-O , 90-H ) :   0.9532 B( 91-O , 92-H ) :   0.9082 B( 91-O , 93-H ) :   0.9818 
B( 94-O , 95-H ) :   0.9433 B( 94-O , 96-H ) :   0.8988 B( 97-O , 98-H ) :   0.9085 
B( 97-O , 99-H ) :   0.9127 

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

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

Total SCF time: 0 days 0 hours 9 min 38 sec 

Total time                  ....     578.870 sec
Sum of individual times     ....     562.478 sec  ( 97.2%)

Fock matrix formation       ....     499.956 sec  ( 86.4%)
  Split-RI-J                ....      41.836 sec  (  8.4% of F)
  Chain of spheres X        ....     420.458 sec  ( 84.1% of F)
  XC integration            ....      29.899 sec  (  6.0% of F)
    Basis function eval.    ....       5.798 sec  ( 19.4% of XC)
    Density eval.           ....      12.057 sec  ( 40.3% of XC)
    XC-Functional eval.     ....       0.300 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.499 sec  ( 25.1% of XC)
Diagonalization             ....       9.949 sec  (  1.7%)
Density matrix formation    ....       1.841 sec  (  0.3%)
Population analysis         ....       3.125 sec  (  0.5%)
Initial guess               ....       5.001 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.603 sec  (  1.8%)
SOSCF solution              ....      11.826 sec  (  2.0%)
Grid generation             ....      20.176 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 974.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2607.607493691485
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  592
Basis set dimensions             ... 2488
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 ( 22.5 sec)
RI-J gradient            (SHARK) ... done (  9.2 sec)
COSX-gradient                    ... done (103.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1476 FIXED CARTESIAN COORDINATES
   1   C   :   -0.042902986    0.001072932   -0.002180420
   2   H   :   -0.005003131   -0.011539884    0.022652785
   3   H   :   -0.009106348    0.027685226    0.001695763
   4   C   :    0.004815533    0.012856585    0.005151874
   5   H   :   -0.007956894    0.003238683    0.000011871
   6   H   :    0.013833972    0.003068409   -0.012751106
   7   C   :   -0.009247044    0.019787365   -0.013555230
   8   H   :   -0.013635996   -0.001224323    0.010171671
   9   H   :    0.008083438   -0.006322906   -0.002126448
  10   C   :   -0.002887817   -0.034547471   -0.048322788
  11   H   :    0.000320646    0.002804206    0.011873686
  12   H   :    0.014669779    0.010100240    0.023930880
  13   O   :    0.004173085    0.007793526    0.016510722
  14   H   :   -0.000007069   -0.001936068    0.004882719
  15   O   :    0.013871289   -0.024537487    0.035154080
  16   H   :    0.032939583   -0.009152316   -0.031777498
  17   O   :   -0.006216891   -0.001585904    0.000328400
  18   H   :    0.012071642   -0.027428635    0.024443857
  19   H   :    0.004265735    0.030612908   -0.025143172
  20   O   :    0.003805672    0.007637823    0.006306990
  21   H   :   -0.004922979   -0.000841491   -0.005194680
  22   H   :   -0.006519792   -0.007988413   -0.007339226
  23   O   :   -0.058679378   -0.000902243   -0.018655433
  24   H   :    0.019257309   -0.011642668    0.016279057
  25   H   :    0.032718360    0.012729765    0.000794434
  26   O   :    0.010552693    0.008024345    0.041922505
  27   H   :   -0.011537910   -0.025516835   -0.021976607
  28   H   :    0.004326181    0.011027813   -0.024129639
  29   O   :   -0.024294888   -0.001619722    0.049813058
  30   H   :   -0.029461819    0.027450321   -0.025806252
  31   H   :    0.051464378   -0.030890565   -0.026072030
  32   O   :    0.005650772    0.001679751   -0.038522524
  33   H   :   -0.005360784   -0.010201601   -0.000296351
  34   H   :   -0.000145089    0.023014011    0.041022306
  35   O   :    0.020020302   -0.024404339   -0.001837445
  36   H   :    0.005389662    0.009589956    0.001889059
  37   H   :   -0.020225812    0.001044353    0.006249175
  38   O   :    0.004990953   -0.018726144    0.001864276
  39   H   :    0.004419319    0.005963653    0.002107309
  40   H   :   -0.016681860    0.006057960    0.003688954
  41   O   :   -0.018923234    0.009742719   -0.008346483
  42   H   :    0.028752892   -0.010342095    0.006282585
  43   H   :   -0.011272281   -0.011225499   -0.011082488
  44   O   :   -0.031790514    0.001854596    0.005886572
  45   H   :    0.025055942    0.008102581    0.001302155
  46   H   :    0.002553498   -0.017872396    0.003659854
  47   O   :    0.024482776   -0.001783128   -0.045431781
  48   H   :   -0.008089852   -0.002433108    0.005961162
  49   H   :   -0.018843435   -0.004986076    0.043393590
  50   O   :   -0.007316121   -0.017346465   -0.001807220
  51   H   :   -0.014221542    0.001583114    0.003303491
  52   H   :    0.011591689    0.013453203    0.008057143
  53   O   :   -0.000488396    0.001980265    0.001882917
  54   H   :    0.011728653    0.009621580   -0.005931561
  55   H   :    0.005348617   -0.000123188    0.002987246
  56   O   :    0.011083433    0.030847847   -0.013157125
  57   H   :   -0.002290302   -0.000636788   -0.004249183
  58   H   :   -0.002032753   -0.042644479    0.022822739
  59   O   :    0.007147391   -0.019559964   -0.001445546
  60   H   :   -0.006151358    0.002205195   -0.001683240
  61   H   :   -0.005334201    0.002694972   -0.009570613
  62   O   :   -0.007270874    0.003519879    0.002302070
  63   H   :   -0.006422395    0.008356631    0.001818886
  64   H   :    0.008360918   -0.001213719    0.005613839
  65   O   :   -0.009651095   -0.008565117   -0.006208750
  66   H   :    0.002214870    0.007363427    0.002205587
  67   H   :   -0.003254919    0.005468549    0.003544518
  68   O   :   -0.038290085   -0.024625407   -0.023495859
  69   H   :    0.009451068   -0.007459080    0.004920178
  70   H   :    0.029264238    0.034036687    0.016725915
  71   O   :    0.004848701    0.015143722   -0.023983923
  72   H   :    0.000961522   -0.000446116    0.000118574
  73   H   :   -0.005806936   -0.002458041    0.015628018
  74   O   :   -0.005718032   -0.000875863    0.011635762
  75   H   :    0.015301769   -0.000284349   -0.011470392
  76   H   :   -0.003709480    0.008442136   -0.016754799
  77   O   :    0.002862944   -0.017882929    0.026116154
  78   H   :   -0.010966555   -0.003584137   -0.008395611
  79   H   :    0.011149846    0.024809041   -0.019485560
  80   O   :    0.027403718   -0.009175822   -0.032006019
  81   H   :   -0.020185393   -0.000517502    0.010784442
  82   H   :    0.007050298    0.022048839    0.017550732
  83   O   :   -0.006798079   -0.003289905    0.006909808
  84   H   :    0.014698535   -0.001626041   -0.004412939
  85   H   :   -0.017078408    0.009646078   -0.000598912
  86   O   :   -0.015701429    0.000391709    0.016294600
  87   H   :    0.008651372   -0.004187067    0.012257930
  88   H   :    0.004933750   -0.008344648   -0.011614985
  89   O   :    0.008584727    0.007804194    0.006323835
  90   H   :    0.002824150   -0.001647578   -0.013237951
  91   H   :   -0.003828570   -0.002010796   -0.009440292
  92   O   :   -0.034925711   -0.049558439   -0.008552798
  93   H   :   -0.003299966   -0.014653330    0.006790230
  94   H   :    0.027364271    0.071179602   -0.017271780
  95   O   :   -0.004577459    0.003200755    0.013792921
  96   H   :    0.002162228    0.001829761   -0.008394424
  97   H   :    0.001228379    0.004317988   -0.006867886
  98   O   :    0.007852908   -0.004786020   -0.000621239
  99   H   :    0.001747833    0.004865078   -0.005251617
 100   H   :   -0.003154856    0.000040145    0.005870982
 101   Q   :    0.128125374    0.193557947   -0.175390373
 102   Q   :   -0.115933643   -0.235974855   -0.089930587
 103   Q   :   -0.014620877    0.048834802    0.257590800
 104   Q   :    0.150753125   -0.097791614   -0.173999991
 105   Q   :   -0.269468738    0.065117168   -0.023279156
 106   Q   :    0.106990002    0.042726463    0.198680646
 107   Q   :   -0.241505416    0.062353185    0.100132654
 108   Q   :    0.046371863   -0.146865657   -0.241343772
 109   Q   :    0.190475546    0.086879669    0.131517131
 110   Q   :   -0.103659237   -0.045763809    0.232130865
 111   Q   :   -0.123969728    0.045704540   -0.226140085
 112   Q   :    0.221051606    0.001138365   -0.003706930
 113   Q   :   -0.145039948   -0.063807358   -0.188848903
 114   Q   :    0.081251001    0.274805431    0.112765959
 115   Q   :    0.061300693   -0.208684287    0.084554292
 116   Q   :    0.092129975   -0.277445102    0.077622454
 117   Q   :   -0.036589449    0.085723437   -0.261698594
 118   Q   :   -0.057712240    0.188533042    0.186276946
 119   Q   :   -0.136911293   -0.217314197   -0.122495413
 120   Q   :   -0.051081649    0.085407768    0.298715546
 121   Q   :    0.186353678    0.118062525   -0.177559530
 122   Q   :   -0.078780977   -0.209803753    0.197818338
 123   Q   :    0.045017720   -0.073518258   -0.254131493
 124   Q   :    0.028029747    0.277759340    0.074226964
 125   Q   :    0.112761175   -0.133072940    0.251967818
 126   Q   :    0.017591855    0.258605394   -0.078189662
 127   Q   :   -0.118293367   -0.120269137   -0.169214940
 128   Q   :   -0.131053062    0.044955823   -0.208112873
 129   Q   :   -0.057792470    0.031383725    0.236801069
 130   Q   :    0.188329062   -0.082099108   -0.037137659
 131   Q   :   -0.081125627    0.187209076   -0.145183293
 132   Q   :    0.238690725   -0.124990839    0.029867929
 133   Q   :   -0.169291016   -0.059746229    0.112450880
 134   Q   :    0.220320832    0.137459609    0.102043152
 135   Q   :   -0.227878103   -0.130088274    0.157662004
 136   Q   :    0.006658360   -0.011537231   -0.266732786
 137   Q   :    0.059888723   -0.205871299    0.186831857
 138   Q   :   -0.311665033    0.078414934   -0.032959374
 139   Q   :    0.243028293    0.130376925   -0.151863545
 140   Q   :   -0.198578367    0.167686133   -0.020756453
 141   Q   :    0.035211142   -0.245949911    0.085727994
 142   Q   :    0.165549034    0.083708083   -0.049715858
 143   Q   :   -0.018696331    0.275511978   -0.030995254
 144   Q   :    0.212220200   -0.134030105   -0.109538781
 145   Q   :   -0.198447517   -0.151094568    0.147417340
 146   Q   :    0.143230042    0.163737888    0.207555517
 147   Q   :    0.045703036   -0.290478456   -0.055737429
 148   Q   :   -0.190362408    0.133478712   -0.148150047
 149   Q   :   -0.179745615   -0.151355495   -0.061992185
 150   Q   :    0.210456216   -0.000802766    0.165250179
 151   Q   :   -0.018530382    0.132794408   -0.097723291
 152   Q   :   -0.093534382    0.207236155    0.142363509
 153   Q   :   -0.042849878   -0.242924822    0.029903311
 154   Q   :    0.126971233    0.043768931   -0.163002323
 155   Q   :   -0.249886602   -0.025075903   -0.163374772
 156   Q   :    0.177703795    0.214158089    0.042494273
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 436   Q   :    0.214345011    0.031819020   -0.035794881
 437   Q   :   -0.180133011   -0.189329214   -0.007445504
 438   Q   :    0.165032143    0.114940852   -0.230538660
 439   Q   :    0.013466627    0.087955423    0.244241736
 440   Q   :    0.110819206   -0.034878946   -0.263850477
 441   Q   :   -0.246010871   -0.052879473    0.091841285
 442   Q   :    0.135598910    0.083649366    0.172799676
 443   Q   :   -0.199689893    0.180504263    0.133698130
 444   Q   :    0.093330601   -0.214066474    0.123289895
 445   Q   :    0.096604630    0.038323738   -0.263304680
 446   Q   :   -0.076159262   -0.285615853    0.052651971
 447   Q   :    0.135241975    0.148216853    0.208071333
 448   Q   :   -0.051978244    0.129603971   -0.265640204
 449   Q   :   -0.012049090   -0.298233840    0.087372066
 450   Q   :   -0.196726948    0.131609411   -0.136712588
 451   Q   :    0.205798441    0.167439670    0.054430253
 452   Q   :   -0.249500425    0.186751874   -0.016402863
 453   Q   :    0.263440265    0.130633199    0.093121977
 454   Q   :   -0.011291717   -0.323884819   -0.094237819
 455   Q   :   -0.075603637    0.220096071   -0.156950299
 456   Q   :   -0.076992903   -0.079934039    0.216133573
 457   Q   :    0.157814139   -0.122236142   -0.062061703
 458   Q   :    0.148345178    0.085030315    0.255211931
 459   Q   :   -0.204899200   -0.233955675   -0.004553072
 460   Q   :    0.058368392    0.150921477   -0.244337269
 461   Q   :   -0.198136114   -0.003771335   -0.214720052
 462   Q   :    0.210842673    0.194914582    0.020947103
 463   Q   :   -0.015402828   -0.196286858    0.200471210
 464   Q   :   -0.252009030   -0.013770419   -0.133106111
 465   Q   :    0.198304276   -0.184754494   -0.036754981
 466   Q   :    0.043708238    0.193350189    0.165879661
 467   Q   :    0.244366502    0.116144245   -0.023370238
 468   Q   :   -0.093557317   -0.208273327    0.097874663
 469   Q   :   -0.144292117    0.109369232   -0.071358978
 470   Q   :   -0.095619781   -0.247916007    0.007014604
 471   Q   :    0.090046300    0.138992589   -0.226634342
 472   Q   :    0.003735706    0.118955101    0.221422463
 473   Q   :   -0.154329432    0.231232776   -0.068717013
 474   Q   :    0.241957248   -0.029860075    0.095900713
 475   Q   :   -0.096028269   -0.196478915   -0.027393372
 476   Q   :   -0.272277134    0.057933613   -0.069782026
 477   Q   :    0.216694379    0.209470858   -0.007563595
 478   Q   :    0.065447387   -0.266938430    0.080844830
 479   Q   :    0.071313154    0.030863792    0.244925411
 480   Q   :    0.090218106    0.117416044   -0.227613919
 481   Q   :   -0.167287860   -0.151060754   -0.022421066
 482   Q   :    0.134117367   -0.158773338    0.200503411
 483   Q   :   -0.262281319    0.010125744   -0.031125719
 484   Q   :    0.122854004    0.140316140   -0.166596146
 485   Q   :    0.252880213    0.053521870   -0.059193292
 486   Q   :   -0.190977173   -0.092156408   -0.144084817
 487   Q   :   -0.069813018    0.061545700    0.202806629
 488   Q   :    0.284200872   -0.072276264   -0.101422737
 489   Q   :   -0.034805827    0.233823016    0.218875130
 490   Q   :   -0.241778818   -0.152454897   -0.115812954
 491   Q   :   -0.165073908   -0.219403557    0.108844780
 492   Q   :   -0.008992962    0.083256520   -0.270481048
 493   Q   :    0.164091101    0.138905761    0.153072319
 494   Q   :    0.249864227   -0.034504097   -0.093649018
 495   Q   :   -0.147751518    0.257862005    0.001972207
 496   Q   :   -0.111469906   -0.214578977    0.095378339
 497   Q   :    0.055329184   -0.227546055    0.120839584
 498   Q   :   -0.251990665    0.096791112   -0.051256476
 499   Q   :    0.198951737    0.128241954   -0.076500372
 500   Q   :    0.204130694   -0.092381495    0.151141906
 501   Q   :    0.022614013    0.249002884   -0.147364304
 502   Q   :   -0.237259444   -0.157321932    0.013659515
 503   Q   :    0.144483544   -0.200636524    0.095146348
 504   Q   :    0.112842305    0.188216435   -0.205225710
 505   Q   :   -0.237334431    0.020806676    0.110728863
 506   Q   :   -0.088684843    0.156958577   -0.180899380
 507   Q   :    0.095862994   -0.260918258   -0.028373223
 508   Q   :   -0.009399918    0.086361112    0.212067264
 509   Q   :   -0.268226209   -0.055960999    0.054454898
 510   Q   :    0.201329441   -0.198437331   -0.058970336
 511   Q   :    0.071830207    0.253123140    0.005413340
 512   Q   :    0.152022417   -0.227727205    0.072002253
 513   Q   :    0.071688943    0.296925063    0.051054605
 514   Q   :   -0.227281942   -0.059979035   -0.113969724
 515   Q   :   -0.125750433   -0.037099644    0.218761790
 516   Q   :    0.164766376   -0.155243404   -0.125108739
 517   Q   :   -0.037047109    0.187651213   -0.090037760
 518   Q   :   -0.123591962   -0.106782559   -0.231277947
 519   Q   :    0.061381353    0.254817749    0.037729350
 520   Q   :    0.055444031   -0.144738822    0.199989287
 521   Q   :   -0.249682857   -0.063312611   -0.024980857
 522   Q   :    0.126485548    0.265235844    0.032962026
 523   Q   :    0.134905720   -0.204064728   -0.003422349
 524   Q   :   -0.100775328   -0.210672462    0.070753931
 525   Q   :    0.066861771    0.226256754    0.164638232
 526   Q   :    0.023681605    0.003525074   -0.221953023
 527   Q   :   -0.282014226    0.073941805    0.052482197
 528   Q   :    0.219938295    0.084201008    0.105565825
 529   Q   :    0.047701790   -0.160549148   -0.155786040
 530   Q   :    0.068373727    0.216311067    0.110519481
 531   Q   :   -0.066567490   -0.241599144    0.069155360
 532   Q   :   -0.000248114    0.018579785   -0.172832049
 533   Q   :   -0.274414136    0.002899802   -0.070974337
 534   Q   :    0.162076322    0.236690244    0.126958076
 535   Q   :    0.119835040   -0.237699779   -0.055872529
 536   Q   :    0.073155709    0.268096776   -0.012507955
 537   Q   :    0.075424149   -0.189280149    0.187463700
 538   Q   :   -0.150304495   -0.075374504   -0.175974949
 539   Q   :    0.092162056   -0.210554992    0.168540982
 540   Q   :   -0.252210957    0.048253322   -0.099302314
 541   Q   :    0.166964604    0.141971881   -0.070068896
 542   Q   :    0.018605944    0.004731479   -0.274694563
 543   Q   :    0.155634581    0.139576368    0.169986570
 544   Q   :   -0.164287419   -0.146765183    0.112682279
 545   Q   :   -0.278072418   -0.129420150    0.027957031
 546   Q   :    0.086844492    0.198538448    0.192873391
 547   Q   :    0.186838515   -0.062480835   -0.225367872
 548   Q   :    0.089107046    0.233618615   -0.134903015
 549   Q   :    0.182494690   -0.188900663    0.120666487
 550   Q   :   -0.268589073   -0.042109866    0.014010927
 551   Q   :   -0.290495053    0.065369495    0.049751504
 552   Q   :    0.112822838   -0.256495409    0.066332568
 553   Q   :    0.170211816    0.192958716   -0.111898926
 554   Q   :    0.197608476    0.194968016    0.008250797
 555   Q   :   -0.142355451   -0.092244445    0.233148660
 556   Q   :   -0.059657979   -0.111849702   -0.244377423
 557   Q   :    0.218040236   -0.036842932    0.070253894
 558   Q   :   -0.110331394   -0.090195593   -0.228015444
 559   Q   :   -0.110367447    0.123757045    0.160394322
 560   Q   :    0.154002408   -0.223519612    0.000959829
 561   Q   :   -0.134691933    0.096033839   -0.230565309
 562   Q   :   -0.006467792    0.137138296    0.219311820
 563   Q   :    0.155139134   -0.175842380   -0.188873007
 564   Q   :    0.077971479    0.285749041    0.035269007
 565   Q   :   -0.240375015   -0.109170528    0.159977491
 566   Q   :   -0.197920732   -0.018199316    0.167549215
 567   Q   :    0.094987481    0.226626869   -0.141652564
 568   Q   :    0.107598111   -0.212899847   -0.030461607
 569   Q   :    0.037237113    0.296006456    0.042453009
 570   Q   :    0.078886438   -0.138767958   -0.253260770
 571   Q   :   -0.109569707   -0.162503695    0.203810777
 572   Q   :   -0.114705384   -0.151806669   -0.202767518
 573   Q   :    0.140233469    0.243211084   -0.047831705
 574   Q   :   -0.030837582   -0.097297611    0.251311943
 575   Q   :   -0.246428917   -0.030734979   -0.009732704
 576   Q   :    0.203925864   -0.079545758    0.168000236
 577   Q   :    0.043825602    0.110658351   -0.165310503
 578   Q   :    0.114039253    0.112754687    0.201175366
 579   Q   :   -0.222021993   -0.179723422   -0.003302595
 580   Q   :    0.112246383    0.063565547   -0.199492815
 581   Q   :    0.031324777   -0.116788694   -0.241833145
 582   Q   :   -0.260823977   -0.058152865    0.166207245
 583   Q   :    0.220174532    0.187960726    0.084140896
 584   Q   :   -0.220930212    0.128488837    0.153239569
 585   Q   :    0.190022788    0.132066648   -0.163904370
 586   Q   :    0.030515602   -0.268772097    0.016764526
 587   Q   :    0.094074899   -0.073011103    0.249068648
 588   Q   :   -0.263619717    0.052979233   -0.067474700
 589   Q   :    0.163963478    0.021870226   -0.188479488
 590   Q   :    0.035448634    0.029288249   -0.279481103
 591   Q   :    0.166310823    0.047422123    0.210880832
 592   Q   :   -0.202536649   -0.083861530    0.063639264

Difference to translation invariance:
           :   -0.0004511748    0.0002736131   -0.0003393965

Difference to rotation invariance:
           :   -0.0118620623   -0.0044486811    0.0123989668

Norm of the cartesian gradient     ...    6.0322574932
RMS gradient                       ...    0.1431391358
MAX gradient                       ...    0.3238848185

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

Total SCF gradient time            ...      169.053 sec

One electron gradient       ....      22.484 sec  ( 13.3%)
RI-J Coulomb gradient       ....       9.228 sec  (  5.5%)
COSX gradient               ....     103.243 sec  ( 61.1%)
XC gradient                 ....      14.262 sec  (  8.4%)

Maximum memory used throughout the entire SCFGRAD-calculation: 711.0 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                                         ... final081.orca.gbw
Electron density                                ... final081.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.607259, 22.159377 21.310863)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.17560      -0.38648       0.34391
Nuclear contribution   :     -0.57766       4.67884      -6.03678
                        -----------------------------------------
Total Dipole Moment    :     -1.75326       4.29236      -5.69288
                        -----------------------------------------
Magnitude (a.u.)       :      7.34215
Magnitude (Debye)      :     18.66225



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002081     0.001445     0.001206 
Rotational constants in MHz :    62.385258    43.328635    36.140222 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -4.859739     1.378637    -5.328170 
x,y,z [Debye]:   -12.352475     3.504218   -13.543132 

 

Timings for individual modules:

Sum of individual times         ...      769.025 sec (=  12.817 min)
GTO integral calculation        ...       12.124 sec (=   0.202 min)   1.6 %
SCF iterations                  ...      583.370 sec (=   9.723 min)  75.9 %
SCF Gradient evaluation         ...      173.531 sec (=   2.892 min)  22.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 56 seconds 194 msec
