
                                 *****************
                                 * 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 = final020.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  9.39  9.58  10.6  #1
| 28>   H  8.51  10.04  11.02  #2
| 29>   H  9.69  8.76  11.25  #3
| 30>   C  10.52  10.65  10.45  #4
| 31>   H  11.31  10.3  9.74  #5
| 32>   H  10.02  11.51  9.95  #6
| 33>   C  11.26  11.07  11.71  #7
| 34>   H  11.5  10.29  12.37  #8
| 35>   H  10.6  11.82  12.27  #9
| 36>   C  12.52  11.9  11.51  #10
| 37>   H  13.32  11.28  11.08  #11
| 38>   H  12.92  12.22  12.5  #12
| 39>   O  12.33  13.12  10.72  #13
| 40>   H  11.57  13.66  11.16  #14
| 41>   O  8.96  9.07  9.33  #15
| 42>   H  8.67  8.17  9.5  #16
| 43>   O  15.26  13.8  10.69  #17
| 44>   H  15.12  14.68  10.47  #18
| 45>   H  14.36  13.42  10.78  #19
| 46>   O  8.27  13.74  9.13  #20
| 47>   H  8.26  14.7  8.99  #21
| 48>   H  7.55  13.33  8.59  #22
| 49>   O  12.03  14  14.19  #23
| 50>   H  11.11  14  13.9  #24
| 51>   H  12.26  14.9  14  #25
| 52>   O  7.83  10.29  7.15  #26
| 53>   H  8.35  9.9  7.99  #27
| 54>   H  7.54  9.56  6.62  #28
| 55>   O  13.64  9.21  8.55  #29
| 56>   H  13.11  8.7  9.22  #30
| 57>   H  13.08  9.26  7.76  #31
| 58>   O  11.9  7.16  6.46  #32
| 59>   H  11.36  6.65  7.05  #33
| 60>   H  11.52  7.98  6.32  #34
| 61>   O  14.41  16.16  9.74  #35
| 62>   H  13.83  16.14  8.94  #36
| 63>   H  14.04  16.97  10.19  #37
| 64>   O  16.64  13.52  13.49  #38
| 65>   H  16.06  13.53  12.71  #39
| 66>   H  16.65  12.55  13.73  #40
| 67>   O  11.89  7.33  10.23  #41
| 68>   H  12.59  6.66  10.08  #42
| 69>   H  11.26  7.25  9.5  #43
| 70>   O  9.33  13.83  13.57  #44
| 71>   H  8.48  13.7  13.07  #45
| 72>   H  9  13.94  14.49  #46
| 73>   O  15.9  10.74  7.28  #47
| 74>   H  16.43  10.39  6.6  #48
| 75>   H  15.02  10.51  6.9  #49
| 76>   O  12.18  7.27  13.01  #50
| 77>   H  11.31  6.9  13.28  #51
| 78>   H  11.98  7.45  12.08  #52
| 79>   O  10.56  9.67  6.1  #53
| 80>   H  9.88  10.2  6.49  #54
| 81>   H  11.24  10.3  5.7  #55
| 82>   O  16.2  7.75  7.35  #56
| 83>   H  17.06  7.81  7.78  #57
| 84>   H  15.63  8.41  7.72  #58
| 85>   O  15.86  11.08  10.24  #59
| 86>   H  15.81  12.06  10.14  #60
| 87>   H  15.49  10.63  9.42  #61
| 88>   O  13.2  10.93  5.94  #62
| 89>   H  13.44  10.95  5.07  #63
| 90>   H  12.98  11.87  6.22  #64
| 91>   O  7.98  6.45  10.24  #65
| 92>   H  7.38  6.36  9.46  #66
| 93>   H  8.69  5.79  10.02  #67
| 94>   O  9.93  16.2  12.03  #68
| 95>   H  9.69  15.55  12.66  #69
| 96>   H  10.66  16.66  12.44  #70
| 97>   O  10.73  12.99  7.93  #71
| 98>   H  11.35  13.12  8.61  #72
| 99>   H  9.86  13.25  8.26  #73
|100>   O  6.3  10.9  13.17  #74
|101>   H  6.8  11.64  12.89  #75
|102>   H  6.45  10.18  12.54  #76
|103>   O  6.22  12.46  7.86  #77
|104>   H  6.64  11.66  7.53  #78
|105>   H  5.49  12.79  7.32  #79
|106>   O  12.89  11.64  15.28  #80
|107>   H  13.19  12  16.18  #81
|108>   H  12.91  12.49  14.8  #82
|109>   O  8.71  16.42  9.61  #83
|110>   H  8.05  17.14  9.66  #84
|111>   H  8.98  16.26  10.56  #85
|112>   O  13.67  9.05  14.42  #86
|113>   H  13.16  9.78  14.66  #87
|114>   H  13.05  8.36  14.11  #88
|115>   O  6.48  8.42  11.55  #89
|116>   H  7.05  7.63  11.28  #90
|117>   H  5.61  8.42  11.04  #91
|118>   O  7.21  13.25  11.74  #92
|119>   H  7.55  13.16  10.86  #93
|120>   H  6.67  13.99  11.74  #94
|121>   O  15.63  9.19  12.44  #95
|122>   H  15.32  9.7  11.63  #96
|123>   H  14.88  9.02  13.03  #97
|124>   O  7.31  12.47  4.8  #98
|125>   H  7.29  11.62  5.27  #99
|126>   H  7.93  12.94  5.38  #100
|127>   Q  0.6645  12.88$  11.96$  2.61$
|128>   Q  0.6645  11.45$  12.52$  2.97$
|129>   Q  -1.3290  12.23$  12.49$  2.56$
|130>   Q  0.6645  9.59$  17.18$  8.06$
|131>   Q  0.6645  9.77$  17.5$  6.55$
|132>   Q  -1.3290  10.02$  17.35$  7.35$
|133>   Q  0.6645  14.92$  6.25$  16.22$
|134>   Q  0.6645  14.53$  7.3$  15.22$
|135>   Q  -1.3290  15.06$  6.78$  15.59$
|136>   Q  0.6645  10.26$  5.78$  3.26$
|137>   Q  0.6645  9.4$  6.73$  2.29$
|138>   Q  -1.3290  9.55$  6.11$  2.9$
|139>   Q  0.6645  16.02$  12.58$  7.58$
|140>   Q  0.6645  16.26$  13.96$  8.17$
|141>   Q  -1.3290  15.89$  13.41$  7.64$
|142>   Q  0.6645  8.62$  6.79$  4.84$
|143>   Q  0.6645  9.31$  8.2$  5.06$
|144>   Q  -1.3290  8.66$  7.6$  4.98$
|145>   Q  0.6645  4.11$  8.95$  9.56$
|146>   Q  0.6645  3.03$  7.79$  9.61$
|147>   Q  -1.3290  3.79$  8.17$  9.75$
|148>   Q  0.6645  16.47$  7.49$  11.76$
|149>   Q  0.6645  16.64$  5.92$  11.75$
|150>   Q  -1.3290  16.49$  6.69$  11.41$
|151>   Q  0.6645  7.69$  2.97$  2.81$
|152>   Q  0.6645  8.77$  4.06$  2.51$
|153>   Q  -1.3290  8.31$  3.34$  2.34$
|154>   Q  0.6645  15.6$  9.22$  4.36$
|155>   Q  0.6645  15.91$  7.87$  3.53$
|156>   Q  -1.3290  15.48$  8.59$  3.78$
|157>   Q  0.6645  7.83$  18.18$  17.28$
|158>   Q  0.6645  9.05$  18.66$  18.2$
|159>   Q  -1.3290  8.21$  18.54$  17.96$
|160>   Q  0.6645  3.97$  17.07$  6.94$
|161>   Q  0.6645  3.76$  15.65$  6.43$
|162>   Q  -1.3290  4.03$  16.46$  6.38$
|163>   Q  0.6645  2.84$  16.74$  10.88$
|164>   Q  0.6645  3.12$  15.83$  9.65$
|165>   Q  -1.3290  3.33$  16.33$  10.31$
|166>   Q  0.6645  5.65$  4.5$  11.69$
|167>   Q  0.6645  6.73$  5.11$  10.67$
|168>   Q  -1.3290  6.32$  4.49$  11.1$
|169>   Q  0.6645  7.16$  8.18$  19.17$
|170>   Q  0.6645  7.7$  7.01$  18.44$
|171>   Q  -1.3290  7.66$  7.56$  19.08$
|172>   Q  0.6645  6.2$  6.68$  14.36$
|173>   Q  0.6645  7.26$  7.7$  14.66$
|174>   Q  -1.3290  6.85$  6.97$  14.81$
|175>   Q  0.6645  0.43$  14.48$  12.51$
|176>   Q  0.6645  -0.9$  15.09$  13$
|177>   Q  -1.3290  -0.06$  14.92$  13.06$
|178>   Q  0.6645  12.87$  18.09$  3.53$
|179>   Q  0.6645  13.06$  16.61$  3.75$
|180>   Q  -1.3290  13.29$  17.39$  3.69$
|181>   Q  0.6645  12.39$  19.72$  15.78$
|182>   Q  0.6645  11.8$  21.1$  15.29$
|183>   Q  -1.3290  11.81$  20.31$  15.61$
|184>   Q  0.6645  16.47$  8.39$  17.67$
|185>   Q  0.6645  16.64$  7.58$  16.35$
|186>   Q  -1.3290  16.91$  8.09$  16.98$
|187>   Q  0.6645  16.78$  11.5$  20.08$
|188>   Q  0.6645  16.42$  10.05$  19.5$
|189>   Q  -1.3290  16.94$  10.73$  19.74$
|190>   Q  0.6645  18.35$  14.02$  13.24$
|191>   Q  0.6645  19.47$  13.13$  12.67$
|192>   Q  -1.3290  19.1$  13.86$  12.89$
|193>   Q  0.6645  5.12$  10.07$  3.75$
|194>   Q  0.6645  4.42$  11.24$  2.92$
|195>   Q  -1.3290  4.45$  10.55$  3.47$
|196>   Q  0.6645  8.67$  14.94$  18.64$
|197>   Q  0.6645  9.26$  16.35$  18.5$
|198>   Q  -1.3290  9.01$  15.59$  18.22$
|199>   Q  0.6645  14$  13.79$  7.06$
|200>   Q  0.6645  12.57$  14.11$  7.37$
|201>   Q  -1.3290  13.17$  13.87$  6.86$
|202>   Q  0.6645  19.32$  11.21$  13.18$
|203>   Q  0.6645  20.82$  11.64$  13.55$
|204>   Q  -1.3290  20.17$  11.43$  13$
|205>   Q  0.6645  21.7$  8.78$  9.56$
|206>   Q  0.6645  21.99$  8.48$  8.16$
|207>   Q  -1.3290  21.77$  8.28$  8.89$
|208>   Q  0.6645  1.21$  9.8$  12.31$
|209>   Q  0.6645  2.62$  10.38$  12.69$
|210>   Q  -1.3290  1.97$  9.84$  12.71$
|211>   Q  0.6645  3.45$  12.43$  6.12$
|212>   Q  0.6645  4.44$  13.6$  5.39$
|213>   Q  -1.3290  3.97$  13.17$  6.01$
|214>   Q  0.6645  5.45$  9.85$  18.53$
|215>   Q  0.6645  4.72$  8.73$  19.42$
|216>   Q  -1.3290  5.37$  9.22$  19.13$
|217>   Q  0.6645  12.2$  4.16$  11.82$
|218>   Q  0.6645  12.85$  5.42$  12.67$
|219>   Q  -1.3290  12.65$  4.58$  12.45$
|220>   Q  0.6645  2.74$  1.62$  12.85$
|221>   Q  0.6645  2.7$  3.18$  12.99$
|222>   Q  -1.3290  2.99$  2.4$  13.14$
|223>   Q  0.6645  6.1$  2.57$  6.8$
|224>   Q  0.6645  7.6$  2.14$  6.93$
|225>   Q  -1.3290  6.91$  2.47$  6.56$
|226>   Q  0.6645  17.66$  4.52$  13.59$
|227>   Q  0.6645  16.22$  4.06$  13.12$
|228>   Q  -1.3290  16.92$  4.51$  13.12$
|229>   Q  0.6645  8.42$  1.55$  10.29$
|230>   Q  0.6645  7.32$  2.75$  10.31$
|231>   Q  -1.3290  7.66$  1.96$  10.12$
|232>   Q  0.6645  14.34$  17.63$  16.47$
|233>   Q  0.6645  15.52$  18.63$  16.25$
|234>   Q  -1.3290  15.16$  17.86$  16.4$
|235>   Q  0.6645  19.52$  10.3$  16.57$
|236>   Q  0.6645  18.13$  9.58$  16.6$
|237>   Q  -1.3290  18.68$  10.19$  16.38$
|238>   Q  0.6645  7.22$  6.35$  16.36$
|239>   Q  0.6645  6.71$  5.21$  17.45$
|240>   Q  -1.3290  7.19$  5.85$  17.12$
|241>   Q  0.6645  18.27$  9.73$  8.63$
|242>   Q  0.6645  17.54$  10.57$  9.58$
|243>   Q  -1.3290  18.15$  10.41$  9.07$
|244>   Q  0.6645  4.44$  2.91$  8.26$
|245>   Q  0.6645  3.92$  3.29$  6.83$
|246>   Q  -1.3290  4.5$  3.24$  7.46$
|247>   Q  0.6645  18.35$  16.99$  17.56$
|248>   Q  0.6645  16.83$  17.14$  17.14$
|249>   Q  -1.3290  17.53$  16.82$  17.56$
|250>   Q  0.6645  21.21$  13.31$  18.8$
|251>   Q  0.6645  19.9$  13.54$  17.94$
|252>   Q  -1.3290  20.42$  13.58$  18.64$
|253>   Q  0.6645  16.81$  5.8$  4.28$
|254>   Q  0.6645  17.39$  5.98$  2.9$
|255>   Q  -1.3290  17.23$  6.23$  3.68$
|256>   Q  0.6645  14.88$  14.4$  18.13$
|257>   Q  0.6645  15.87$  15.58$  18.32$
|258>   Q  -1.3290  15.49$  14.84$  18.5$
|259>   Q  0.6645  2.92$  4.67$  4.83$
|260>   Q  0.6645  2.03$  4.24$  5.94$
|261>   Q  -1.3290  2.65$  4.12$  5.38$
|262>   Q  0.6645  12.13$  17.44$  15.14$
|263>   Q  0.6645  11.88$  16.56$  16.38$
|264>   Q  -1.3290  12.26$  17.16$  15.92$
|265>   Q  0.6645  -0.56$  10.9$  11.04$
|266>   Q  0.6645  0.79$  10.79$  10.18$
|267>   Q  -1.3290  0.14$  10.52$  10.71$
|268>   Q  0.6645  13.49$  5.18$  18.34$
|269>   Q  0.6645  12.57$  6.18$  17.64$
|270>   Q  -1.3290  13.23$  5.63$  17.66$
|271>   Q  0.6645  8.32$  11.99$  18.07$
|272>   Q  0.6645  7.39$  11.19$  17.09$
|273>   Q  -1.3290  8.07$  11.66$  17.33$
|274>   Q  0.6645  15.74$  19.83$  10.09$
|275>   Q  0.6645  16.71$  21.07$  10.26$
|276>   Q  -1.3290  16.12$  20.49$  10.47$
|277>   Q  0.6645  4.82$  10.73$  16.33$
|278>   Q  0.6645  5.42$  11.78$  17.17$
|279>   Q  -1.3290  5.4$  11$  16.84$
|280>   Q  0.6645  11.58$  18.32$  12.98$
|281>   Q  0.6645  12.92$  17.92$  12.33$
|282>   Q  -1.3290  12.27$  17.84$  12.9$
|283>   Q  0.6645  11.49$  9.4$  17.77$
|284>   Q  0.6645  11.68$  10.31$  19.06$
|285>   Q  -1.3290  11.76$  9.62$  18.57$
|286>   Q  0.6645  7.98$  13.55$  16.34$
|287>   Q  0.6645  8.04$  15.1$  16.53$
|288>   Q  -1.3290  7.85$  14.35$  16.14$
|289>   Q  0.6645  6.05$  21.32$  7.21$
|290>   Q  0.6645  7.53$  21.56$  6.98$
|291>   Q  -1.3290  6.82$  21.11$  6.97$
|292>   Q  0.6645  19.41$  18.56$  10.37$
|293>   Q  0.6645  18.27$  18.51$  9.26$
|294>   Q  -1.3290  19.07$  18.6$  9.58$
|295>   Q  0.6645  14.94$  4.48$  5.32$
|296>   Q  0.6645  15.6$  3.07$  5.45$
|297>   Q  -1.3290  15.47$  3.84$  5.09$
|298>   Q  0.6645  17.1$  8$  14.31$
|299>   Q  0.6645  17.49$  6.57$  13.96$
|300>   Q  -1.3290  17.65$  7.36$  14.14$
|301>   Q  0.6645  6.62$  1.63$  15.27$
|302>   Q  0.6645  7.72$  2.45$  15.93$
|303>   Q  -1.3290  7.09$  1.91$  15.9$
|304>   Q  0.6645  8.26$  20.45$  11.17$
|305>   Q  0.6645  9.66$  19.81$  11.04$
|306>   Q  -1.3290  8.96$  20.1$  11.46$
|307>   Q  0.6645  14.69$  2$  12.84$
|308>   Q  0.6645  13.83$  3.3$  13.24$
|309>   Q  -1.3290  14.43$  2.65$  13.37$
|310>   Q  0.6645  10.02$  0.44$  7.32$
|311>   Q  0.6645  9.49$  0.49$  5.89$
|312>   Q  -1.3290  9.42$  0.47$  6.73$
|313>   Q  0.6645  8.08$  18$  13.12$
|314>   Q  0.6645  6.74$  18.12$  14.03$
|315>   Q  -1.3290  7.25$  18.13$  13.28$
|316>   Q  0.6645  13.01$  12.63$  18.42$
|317>   Q  0.6645  12.88$  13.67$  17.32$
|318>   Q  -1.3290  13.22$  13$  17.69$
|319>   Q  0.6645  11.06$  18.46$  9.7$
|320>   Q  0.6645  10.93$  19.88$  9.35$
|321>   Q  -1.3290  11.01$  19.25$  9.88$
|322>   Q  0.6645  11.54$  7.87$  19.82$
|323>   Q  0.6645  11.56$  6.98$  21.07$
|324>   Q  -1.3290  11.82$  7.23$  20.28$
|325>   Q  0.6645  13.65$  22.12$  13.94$
|326>   Q  0.6645  14.57$  20.94$  13.65$
|327>   Q  -1.3290  14.07$  21.54$  13.44$
|328>   Q  0.6645  12.34$  4.7$  4.31$
|329>   Q  0.6645  11.63$  6.03$  4.78$
|330>   Q  -1.3290  11.91$  5.44$  4.21$
|331>   Q  0.6645  12.2$  1.92$  15.94$
|332>   Q  0.6645  11.99$  2.27$  14.52$
|333>   Q  -1.3290  12.06$  1.75$  15.16$
|334>   Q  0.6645  6.27$  16.71$  12.2$
|335>   Q  0.6645  5.4$  16.04$  11.05$
|336>   Q  -1.3290  5.85$  16.06$  11.79$
|337>   Q  0.6645  5.47$  1.9$  3.22$
|338>   Q  0.6645  5.96$  2.72$  4.46$
|339>   Q  -1.3290  5.83$  2.54$  3.62$
|340>   Q  0.6645  4.53$  15.52$  15.32$
|341>   Q  0.6645  5.87$  14.87$  15.8$
|342>   Q  -1.3290  5.15$  15.31$  15.88$
|343>   Q  0.6645  0.88$  6.39$  8.99$
|344>   Q  0.6645  0.99$  5.44$  10.12$
|345>   Q  -1.3290  1.16$  5.71$  9.34$
|346>   Q  0.6645  8.92$  4.41$  16.55$
|347>   Q  0.6645  10.33$  4.04$  15.78$
|348>   Q  -1.3290  9.45$  4.09$  15.94$
|349>   Q  0.6645  5.66$  6.71$  0.66$
|350>   Q  0.6645  4.2$  7.03$  0.94$
|351>   Q  -1.3290  5$  6.86$  1.15$
|352>   Q  0.6645  3.31$  14.73$  11.36$
|353>   Q  0.6645  1.98$  13.97$  11.13$
|354>   Q  -1.3290  2.77$  14.08$  11.39$
|355>   Q  0.6645  12.65$  6.91$  3.22$
|356>   Q  0.6645  13.44$  8.24$  3.23$
|357>   Q  -1.3290  12.87$  7.67$  2.93$
|358>   Q  0.6645  9.49$  1.55$  12.3$
|359>   Q  0.6645  9.69$  0.09$  11.9$
|360>   Q  -1.3290  9.79$  0.92$  11.81$
|361>   Q  0.6645  1.92$  7.05$  12.83$
|362>   Q  0.6645  2.74$  7.9$  11.99$
|363>   Q  -1.3290  2.54$  7.17$  12.35$
|364>   Q  0.6645  20.46$  12.67$  8.94$
|365>   Q  0.6645  19.43$  11.76$  9.53$
|366>   Q  -1.3290  19.92$  12.46$  9.51$
|367>   Q  0.6645  1.99$  5.67$  3.12$
|368>   Q  0.6645  2.68$  7.1$  3.47$
|369>   Q  -1.3290  2.51$  6.26$  3.52$
|370>   Q  0.6645  11.13$  3.04$  7.37$
|371>   Q  0.6645  12.13$  3.17$  8.33$
|372>   Q  -1.3290  11.38$  3.23$  8.12$
|373>   Q  0.6645  2.84$  9.39$  3$
|374>   Q  0.6645  1.97$  9.22$  1.72$
|375>   Q  -1.3290  2.18$  9.08$  2.57$
|376>   Q  0.6645  2.86$  13.47$  15.62$
|377>   Q  0.6645  2.85$  13.63$  14.06$
|378>   Q  -1.3290  2.81$  13.23$  14.8$
|379>   Q  0.6645  -0.25$  6.57$  4.52$
|380>   Q  0.6645  1.21$  6.51$  4.75$
|381>   Q  -1.3290  0.42$  6.57$  5.01$
|382>   Q  0.6645  8$  9.18$  1.85$
|383>   Q  0.6645  7.59$  9.91$  0.48$
|384>   Q  -1.3290  8.07$  9.53$  1.07$
|385>   Q  0.6645  12.85$  19.49$  10.7$
|386>   Q  0.6645  14.11$  19.7$  11.44$
|387>   Q  -1.3290  13.58$  19.23$  11.04$
|388>   Q  0.6645  2.94$  3.94$  10.97$
|389>   Q  0.6645  2.6$  5.24$  11.68$
|390>   Q  -1.3290  2.57$  4.42$  11.55$
|391>   Q  0.6645  2.68$  10.09$  14.8$
|392>   Q  0.6645  2.89$  11.46$  15.41$
|393>   Q  -1.3290  2.95$  10.61$  15.38$
|394>   Q  0.6645  7.03$  5.97$  7.33$
|395>   Q  0.6645  7.18$  4.55$  6.98$
|396>   Q  -1.3290  7.47$  5.31$  7.16$
|397>   Q  0.6645  -0.07$  4.63$  6.66$
|398>   Q  0.6645  0.66$  4.57$  8.04$
|399>   Q  -1.3290  0.45$  4.33$  7.26$
|400>   Q  0.6645  2.98$  10.97$  4.92$
|401>   Q  0.6645  1.62$  10.66$  5.81$
|402>   Q  -1.3290  2.36$  11.07$  5.55$
|403>   Q  0.6645  9.04$  2.24$  3.55$
|404>   Q  0.6645  8.26$  2.1$  4.83$
|405>   Q  -1.3290  8.9$  2.01$  4.33$
|406>   Q  0.6645  14.75$  11.66$  3.27$
|407>   Q  0.6645  15$  10.3$  2.8$
|408>   Q  -1.3290  14.52$  10.96$  2.89$
|409>   Q  0.6645  16.94$  10.37$  13.14$
|410>   Q  0.6645  17.85$  10.43$  14.48$
|411>   Q  -1.3290  17.63$  10.52$  13.65$
|412>   Q  0.6645  6.24$  13.73$  4.11$
|413>   Q  0.6645  5.46$  15.08$  3.6$
|414>   Q  -1.3290  5.61$  14.22$  3.76$
|415>   Q  0.6645  3.88$  12.37$  11.9$
|416>   Q  0.6645  4.78$  11.11$  12.52$
|417>   Q  -1.3290  4.15$  11.51$  12.07$
|418>   Q  0.6645  17.87$  14.13$  6.38$
|419>   Q  0.6645  18.52$  12.88$  5.91$
|420>   Q  -1.3290  18.38$  13.69$  5.91$
|421>   Q  0.6645  11.94$  15.58$  18.7$
|422>   Q  0.6645  10.78$  14.98$  17.92$
|423>   Q  -1.3290  11.55$  15.25$  18.03$
|424>   Q  0.6645  4.98$  3.74$  16.36$
|425>   Q  0.6645  3.6$  4.38$  15.76$
|426>   Q  -1.3290  4.44$  4.26$  15.87$
|427>   Q  0.6645  13.8$  2.16$  9.99$
|428>   Q  0.6645  13.98$  3.67$  9.48$
|429>   Q  -1.3290  13.82$  2.84$  9.41$
|430>   Q  0.6645  16.11$  18.53$  7.86$
|431>   Q  0.6645  15.92$  17.35$  8.89$
|432>   Q  -1.3290  16.14$  18.16$  8.64$
|433>   Q  0.6645  19.34$  8.1$  13.29$
|434>   Q  0.6645  20.19$  9.13$  13$
|435>   Q  -1.3290  20.05$  8.37$  13.08$
|436>   Q  0.6645  9.22$  3.14$  13.95$
|437>   Q  0.6645  7.84$  3.01$  13.02$
|438>   Q  -1.3290  8.71$  3.06$  13.23$
|439>   Q  0.6645  4.09$  5.98$  17.91$
|440>   Q  0.6645  4.74$  6.71$  16.72$
|441>   Q  -1.3290  4.16$  6.6$  17.32$
|442>   Q  0.6645  9.46$  19.52$  13.57$
|443>   Q  0.6645  10.47$  19.35$  14.84$
|444>   Q  -1.3290  9.96$  19.08$  14.14$
|445>   Q  0.6645  2.27$  7.27$  16.77$
|446>   Q  0.6645  0.99$  6.56$  17.32$
|447>   Q  -1.3290  1.48$  6.93$  16.75$
|448>   Q  0.6645  21.08$  12.6$  15.66$
|449>   Q  0.6645  22.51$  12.87$  14.96$
|450>   Q  -1.3290  21.82$  12.38$  15.26$
|451>   Q  0.6645  2.2$  10.06$  16.95$
|452>   Q  0.6645  2.29$  9.5$  18.46$
|453>   Q  -1.3290  1.93$  9.88$  17.76$
|454>   Q  0.6645  15.32$  12.31$  21.2$
|455>   Q  0.6645  15.37$  13.71$  20.5$
|456>   Q  -1.3290  15.65$  13.09$  20.99$
|457>   Q  0.6645  13.52$  18.91$  19.02$
|458>   Q  0.6645  12.4$  18.85$  17.97$
|459>   Q  -1.3290  12.97$  19.23$  18.46$
|460>   Q  0.6645  15.9$  20.77$  6.5$
|461>   Q  0.6645  15.88$  19.43$  5.7$
|462>   Q  -1.3290  15.63$  19.97$  6.33$
|463>   Q  0.6645  16.08$  19.93$  14.59$
|464>   Q  0.6645  16.04$  20.97$  15.79$
|465>   Q  -1.3290  15.79$  20.32$  15.31$
|466>   Q  0.6645  18.55$  17.3$  14.89$
|467>   Q  0.6645  18.36$  18.73$  14.37$
|468>   Q  -1.3290  18.81$  18.07$  14.62$
|469>   Q  0.6645  18.21$  15.36$  9.11$
|470>   Q  0.6645  18.27$  13.98$  8.67$
|471>   Q  -1.3290  17.87$  14.69$  8.85$
|472>   Q  0.6645  7.04$  21.83$  10.1$
|473>   Q  0.6645  6.78$  20.56$  9.17$
|474>   Q  -1.3290  6.76$  21.03$  9.91$
|475>   Q  0.6645  15.76$  12.79$  5.33$
|476>   Q  0.6645  15.64$  13.44$  3.9$
|477>   Q  -1.3290  15.58$  12.84$  4.5$
|478>   Q  0.6645  11.96$  19.38$  5.33$
|479>   Q  0.6645  10.64$  19.06$  4.52$
|480>   Q  -1.3290  11.43$  19.32$  4.63$
|481>   Q  0.6645  4.85$  6.51$  9.24$
|482>   Q  0.6645  5.06$  5.16$  8.34$
|483>   Q  -1.3290  5.28$  5.88$  8.8$
|484>   Q  0.6645  17.81$  4.26$  10.48$
|485>   Q  0.6645  18.39$  3.07$  11.38$
|486>   Q  -1.3290  18.05$  3.47$  10.7$
|487>   Q  0.6645  11$  7.81$  1.83$
|488>   Q  0.6645  10.01$  8.62$  1.17$
|489>   Q  -1.3290  10.44$  7.91$  1.3$
|490>   Q  0.6645  8.82$  13.34$  1.35$
|491>   Q  0.6645  8.53$  14.82$  1.12$
|492>   Q  -1.3290  8.66$  14.01$  0.88$
|493>   Q  0.6645  12.66$  4.61$  16.12$
|494>   Q  0.6645  12.32$  4.53$  14.62$
|495>   Q  -1.3290  12.23$  4.34$  15.42$
|496>   Q  0.6645  10.35$  12.78$  6.19$
|497>   Q  0.6645  10.1$  13.67$  4.98$
|498>   Q  -1.3290  10.18$  12.94$  5.37$
|499>   Q  0.6645  19.28$  10.22$  6.05$
|500>   Q  0.6645  20.15$  10.42$  4.9$
|501>   Q  -1.3290  19.94$  10.58$  5.68$
|502>   Q  0.6645  8.1$  13.52$  20.67$
|503>   Q  0.6645  7.17$  13.19$  19.55$
|504>   Q  -1.3290  7.89$  13.16$  19.98$
|505>   Q  0.6645  8.9$  11.16$  2.1$
|506>   Q  0.6645  8.97$  12.25$  3.26$
|507>   Q  -1.3290  9.19$  11.88$  2.51$
|508>   Q  0.6645  11.82$  1.01$  11.21$
|509>   Q  0.6645  13.04$  0.16$  11.56$
|510>   Q  -1.3290  12.55$  0.63$  11.07$
|511>   Q  0.6645  5.98$  17$  15.88$
|512>   Q  0.6645  5.95$  18.56$  16.01$
|513>   Q  -1.3290  6.28$  17.79$  15.82$
|514>   Q  0.6645  7.88$  9.97$  14.19$
|515>   Q  0.6645  8.97$  9.59$  15.24$
|516>   Q  -1.3290  8.34$  9.47$  14.65$
|517>   Q  0.6645  17.56$  20.38$  13.33$
|518>   Q  0.6645  16.76$  19.59$  12.17$
|519>   Q  -1.3290  17.08$  19.76$  13$
|520>   Q  0.6645  10.27$  7.08$  16.55$
|521>   Q  0.6645  9.82$  7.51$  17.97$
|522>   Q  -1.3290  10.32$  7.14$  17.38$
|523>   Q  0.6645  4.71$  5.08$  14.05$
|524>   Q  0.6645  4.09$  6.23$  12.91$
|525>   Q  -1.3290  4.67$  5.62$  13.34$
|526>   Q  0.6645  10.24$  4.88$  18.57$
|527>   Q  0.6645  11.4$  4.95$  19.36$
|528>   Q  -1.3290  10.79$  4.56$  19.05$
|529>   Q  0.6645  5.81$  17.12$  5.61$
|530>   Q  0.6645  6.21$  18.25$  4.6$
|531>   Q  -1.3290  6.34$  17.68$  5.22$
|532>   Q  0.6645  10.83$  15.56$  4.34$
|533>   Q  0.6645  9.45$  16.05$  4.21$
|534>   Q  -1.3290  10.01$  15.45$  4.18$
|535>   Q  0.6645  11.14$  10.61$  15.94$
|536>   Q  0.6645  9.77$  10.78$  16.61$
|537>   Q  -1.3290  10.44$  10.35$  16.33$
|538>   Q  0.6645  12.24$  15.33$  20.81$
|539>   Q  0.6645  13.31$  16.28$  20.61$
|540>   Q  -1.3290  12.59$  15.98$  20.43$
|541>   Q  0.6645  11.82$  22.01$  9.39$
|542>   Q  0.6645  12.08$  21.35$  7.91$
|543>   Q  -1.3290  11.65$  21.65$  8.62$
|544>   Q  0.6645  15.02$  6.35$  6.63$
|545>   Q  0.6645  13.55$  6.27$  6.61$
|546>   Q  -1.3290  14.32$  5.95$  6.69$
|547>   Q  0.6645  20.29$  8.04$  16.01$
|548>   Q  0.6645  18.93$  7.4$  15.72$
|549>   Q  -1.3290  19.71$  7.4$  15.97$
|550>   Q  0.6645  9.17$  6.21$  14.79$
|551>   Q  0.6645  9.34$  7.77$  14.81$
|552>   Q  -1.3290  9.59$  6.96$  14.76$
|553>   Q  0.6645  7.34$  18.98$  7.81$
|554>   Q  0.6645  6.17$  18.58$  8.71$
|555>   Q  -1.3290  6.98$  18.62$  8.46$
|556>   Q  0.6645  6.36$  19.97$  12.71$
|557>   Q  0.6645  5.79$  20.96$  11.73$
|558>   Q  -1.3290  5.92$  20.67$  12.51$
|559>   Q  0.6645  15.66$  7.41$  19.41$
|560>   Q  0.6645  14.54$  8.42$  18.7$
|561>   Q  -1.3290  15.32$  8.13$  19.04$
|562>   Q  0.6645  -0.32$  13.53$  10.48$
|563>   Q  0.6645  -0.19$  14.98$  10.22$
|564>   Q  -1.3290  0.1$  14.24$  10.49$
|565>   Q  0.6645  13.75$  19.91$  6.66$
|566>   Q  0.6645  12.94$  18.73$  7.26$
|567>   Q  -1.3290  13.03$  19.46$  6.86$
|568>   Q  0.6645  4.95$  13.36$  18.83$
|569>   Q  0.6645  5.48$  14.12$  17.59$
|570>   Q  -1.3290  5.47$  13.55$  18.2$
|571>   Q  0.6645  11.98$  12.54$  20.65$
|572>   Q  0.6645  12.81$  11.38$  20.32$
|573>   Q  -1.3290  12.21$  11.91$  20.16$
|574>   Q  0.6645  16.32$  1.6$  7.36$
|575>   Q  0.6645  15.18$  2.29$  7.78$
|576>   Q  -1.3290  15.63$  1.97$  7.21$
|577>   Q  0.6645  19.36$  7.63$  7.06$
|578>   Q  0.6645  19.75$  8.05$  8.51$
|579>   Q  -1.3290  19.24$  7.92$  7.84$
|580>   Q  0.6645  17.46$  10.31$  4.28$
|581>   Q  0.6645  17.35$  9.01$  5.18$
|582>   Q  -1.3290  17.29$  9.83$  4.98$
|583>   Q  0.6645  17.98$  6.39$  10.3$
|584>   Q  0.6645  18.65$  6.5$  8.91$
|585>   Q  -1.3290  18.58$  6.24$  9.7$
|586>   Q  0.6645  11.7$  16.78$  7.51$
|587>   Q  0.6645  12.79$  16.34$  6.58$
|588>   Q  -1.3290  12.47$  16.65$  7.28$
|589>   Q  0.6645  7.12$  8.04$  3.71$
|590>   Q  0.6645  6.07$  8.35$  2.55$
|591>   Q  -1.3290  6.65$  8.54$  3.17$
|592>   Q  0.6645  -0.21$  9.65$  6.33$
|593>   Q  0.6645  0.56$  8.32$  5.83$
|594>   Q  -1.3290  0.46$  9.11$  6.21$
|595>   Q  0.6645  3.92$  16.15$  13.19$
|596>   Q  0.6645  2.55$  16.09$  13.93$
|597>   Q  -1.3290  3.35$  15.91$  13.79$
|598>   Q  0.6645  9.3$  18.15$  3.87$
|599>   Q  0.6645  8.27$  18.04$  5.11$
|600>   Q  -1.3290  9.05$  17.98$  4.7$
|601>   Q  0.6645  14.28$  5.67$  8.63$
|602>   Q  0.6645  15.02$  6.31$  9.86$
|603>   Q  -1.3290  14.54$  5.76$  9.42$
|604>   Q  0.6645  9.97$  3.66$  11.55$
|605>   Q  0.6645  10.51$  3.43$  10.14$
|606>   Q  -1.3290  10.44$  3.85$  10.86$
|607>   Q  0.6645  4.96$  11.3$  9.04$
|608>   Q  0.6645  4.08$  11$  10.26$
|609>   Q  -1.3290  4.34$  10.92$  9.44$
|610>   Q  0.6645  2.47$  11.29$  8.57$
|611>   Q  0.6645  1.22$  12.16$  8$
|612>   Q  -1.3290  1.71$  11.71$  8.58$
|613>   Q  0.6645  11.02$  2.36$  5.01$
|614>   Q  0.6645  12.34$  2.01$  5.66$
|615>   Q  -1.3290  11.79$  2.53$  5.32$
|616>   Q  0.6645  18.92$  13.76$  15.42$
|617>   Q  0.6645  18.85$  12.37$  16.09$
|618>   Q  -1.3290  19.15$  13.15$  15.97$
|619>   Q  0.6645  4.36$  1.39$  10.14$
|620>   Q  0.6645  5.1$  2.81$  10.12$
|621>   Q  -1.3290  4.53$  2.21$  9.88$
|622>   Q  0.6645  2.33$  13.8$  9.13$
|623>   Q  0.6645  3.19$  13.46$  7.87$
|624>   Q  -1.3290  2.83$  14.01$  8.44$
|625>   Q  0.6645  17.72$  15.43$  16.01$
|626>   Q  0.6645  17.22$  15$  14.67$
|627>   Q  -1.3290  17.77$  15.38$  15.19$
|628>   Q  0.6645  9.46$  5.59$  7.74$
|629>   Q  0.6645  10.66$  4.91$  8.39$
|630>   Q  -1.3290  10.22$  5.57$  8.11$
|631>   Q  0.6645  12.83$  14.08$  3.47$
|632>   Q  0.6645  12.85$  14.39$  4.99$
|633>   Q  -1.3290  12.75$  14.59$  4.18$
|634>   Q  0.6645  5.84$  0.85$  13.17$
|635>   Q  0.6645  5.09$  2.13$  13.11$
|636>   Q  -1.3290  5.7$  1.65$  13.39$
|637>   Q  0.6645  19.24$  14.76$  10.8$
|638>   Q  0.6645  19.66$  16.06$  11.45$
|639>   Q  -1.3290  19.61$  15.5$  10.82$
|640>   Q  0.6645  18.84$  14.36$  19.71$
|641>   Q  0.6645  17.25$  14.49$  19.91$
|642>   Q  -1.3290  18.1$  14.51$  20.1$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.390000    9.580000   10.600000
  H      8.510000   10.040000   11.020000
  H      9.690000    8.760000   11.250000
  C     10.520000   10.650000   10.450000
  H     11.310000   10.300000    9.740000
  H     10.020000   11.510000    9.950000
  C     11.260000   11.070000   11.710000
  H     11.500000   10.290000   12.370000
  H     10.600000   11.820000   12.270000
  C     12.520000   11.900000   11.510000
  H     13.320000   11.280000   11.080000
  H     12.920000   12.220000   12.500000
  O     12.330000   13.120000   10.720000
  H     11.570000   13.660000   11.160000
  O      8.960000    9.070000    9.330000
  H      8.670000    8.170000    9.500000
  O     15.260000   13.800000   10.690000
  H     15.120000   14.680000   10.470000
  H     14.360000   13.420000   10.780000
  O      8.270000   13.740000    9.130000
  H      8.260000   14.700000    8.990000
  H      7.550000   13.330000    8.590000
  O     12.030000   14.000000   14.190000
  H     11.110000   14.000000   13.900000
  H     12.260000   14.900000   14.000000
  O      7.830000   10.290000    7.150000
  H      8.350000    9.900000    7.990000
  H      7.540000    9.560000    6.620000
  O     13.640000    9.210000    8.550000
  H     13.110000    8.700000    9.220000
  H     13.080000    9.260000    7.760000
  O     11.900000    7.160000    6.460000
  H     11.360000    6.650000    7.050000
  H     11.520000    7.980000    6.320000
  O     14.410000   16.160000    9.740000
  H     13.830000   16.140000    8.940000
  H     14.040000   16.970000   10.190000
  O     16.640000   13.520000   13.490000
  H     16.060000   13.530000   12.710000
  H     16.650000   12.550000   13.730000
  O     11.890000    7.330000   10.230000
  H     12.590000    6.660000   10.080000
  H     11.260000    7.250000    9.500000
  O      9.330000   13.830000   13.570000
  H      8.480000   13.700000   13.070000
  H      9.000000   13.940000   14.490000
  O     15.900000   10.740000    7.280000
  H     16.430000   10.390000    6.600000
  H     15.020000   10.510000    6.900000
  O     12.180000    7.270000   13.010000
  H     11.310000    6.900000   13.280000
  H     11.980000    7.450000   12.080000
  O     10.560000    9.670000    6.100000
  H      9.880000   10.200000    6.490000
  H     11.240000   10.300000    5.700000
  O     16.200000    7.750000    7.350000
  H     17.060000    7.810000    7.780000
  H     15.630000    8.410000    7.720000
  O     15.860000   11.080000   10.240000
  H     15.810000   12.060000   10.140000
  H     15.490000   10.630000    9.420000
  O     13.200000   10.930000    5.940000
  H     13.440000   10.950000    5.070000
  H     12.980000   11.870000    6.220000
  O      7.980000    6.450000   10.240000
  H      7.380000    6.360000    9.460000
  H      8.690000    5.790000   10.020000
  O      9.930000   16.200000   12.030000
  H      9.690000   15.550000   12.660000
  H     10.660000   16.660000   12.440000
  O     10.730000   12.990000    7.930000
  H     11.350000   13.120000    8.610000
  H      9.860000   13.250000    8.260000
  O      6.300000   10.900000   13.170000
  H      6.800000   11.640000   12.890000
  H      6.450000   10.180000   12.540000
  O      6.220000   12.460000    7.860000
  H      6.640000   11.660000    7.530000
  H      5.490000   12.790000    7.320000
  O     12.890000   11.640000   15.280000
  H     13.190000   12.000000   16.180000
  H     12.910000   12.490000   14.800000
  O      8.710000   16.420000    9.610000
  H      8.050000   17.140000    9.660000
  H      8.980000   16.260000   10.560000
  O     13.670000    9.050000   14.420000
  H     13.160000    9.780000   14.660000
  H     13.050000    8.360000   14.110000
  O      6.480000    8.420000   11.550000
  H      7.050000    7.630000   11.280000
  H      5.610000    8.420000   11.040000
  O      7.210000   13.250000   11.740000
  H      7.550000   13.160000   10.860000
  H      6.670000   13.990000   11.740000
  O     15.630000    9.190000   12.440000
  H     15.320000    9.700000   11.630000
  H     14.880000    9.020000   13.030000
  O      7.310000   12.470000    4.800000
  H      7.290000   11.620000    5.270000
  H      7.930000   12.940000    5.380000
  Q     12.880000   11.960000    2.610000
  Q     11.450000   12.520000    2.970000
  Q     12.230000   12.490000    2.560000
  Q      9.590000   17.180000    8.060000
  Q      9.770000   17.500000    6.550000
  Q     10.020000   17.350000    7.350000
  Q     14.920000    6.250000   16.220000
  Q     14.530000    7.300000   15.220000
  Q     15.060000    6.780000   15.590000
  Q     10.260000    5.780000    3.260000
  Q      9.400000    6.730000    2.290000
  Q      9.550000    6.110000    2.900000
  Q     16.020000   12.580000    7.580000
  Q     16.260000   13.960000    8.170000
  Q     15.890000   13.410000    7.640000
  Q      8.620000    6.790000    4.840000
  Q      9.310000    8.200000    5.060000
  Q      8.660000    7.600000    4.980000
  Q      4.110000    8.950000    9.560000
  Q      3.030000    7.790000    9.610000
  Q      3.790000    8.170000    9.750000
  Q     16.470000    7.490000   11.760000
  Q     16.640000    5.920000   11.750000
  Q     16.490000    6.690000   11.410000
  Q      7.690000    2.970000    2.810000
  Q      8.770000    4.060000    2.510000
  Q      8.310000    3.340000    2.340000
  Q     15.600000    9.220000    4.360000
  Q     15.910000    7.870000    3.530000
  Q     15.480000    8.590000    3.780000
  Q      7.830000   18.180000   17.280000
  Q      9.050000   18.660000   18.200000
  Q      8.210000   18.540000   17.960000
  Q      3.970000   17.070000    6.940000
  Q      3.760000   15.650000    6.430000
  Q      4.030000   16.460000    6.380000
  Q      2.840000   16.740000   10.880000
  Q      3.120000   15.830000    9.650000
  Q      3.330000   16.330000   10.310000
  Q      5.650000    4.500000   11.690000
  Q      6.730000    5.110000   10.670000
  Q      6.320000    4.490000   11.100000
  Q      7.160000    8.180000   19.170000
  Q      7.700000    7.010000   18.440000
  Q      7.660000    7.560000   19.080000
  Q      6.200000    6.680000   14.360000
  Q      7.260000    7.700000   14.660000
  Q      6.850000    6.970000   14.810000
  Q      0.430000   14.480000   12.510000
  Q     -0.900000   15.090000   13.000000
  Q     -0.060000   14.920000   13.060000
  Q     12.870000   18.090000    3.530000
  Q     13.060000   16.610000    3.750000
  Q     13.290000   17.390000    3.690000
  Q     12.390000   19.720000   15.780000
  Q     11.800000   21.100000   15.290000
  Q     11.810000   20.310000   15.610000
  Q     16.470000    8.390000   17.670000
  Q     16.640000    7.580000   16.350000
  Q     16.910000    8.090000   16.980000
  Q     16.780000   11.500000   20.080000
  Q     16.420000   10.050000   19.500000
  Q     16.940000   10.730000   19.740000
  Q     18.350000   14.020000   13.240000
  Q     19.470000   13.130000   12.670000
  Q     19.100000   13.860000   12.890000
  Q      5.120000   10.070000    3.750000
  Q      4.420000   11.240000    2.920000
  Q      4.450000   10.550000    3.470000
  Q      8.670000   14.940000   18.640000
  Q      9.260000   16.350000   18.500000
  Q      9.010000   15.590000   18.220000
  Q     14.000000   13.790000    7.060000
  Q     12.570000   14.110000    7.370000
  Q     13.170000   13.870000    6.860000
  Q     19.320000   11.210000   13.180000
  Q     20.820000   11.640000   13.550000
  Q     20.170000   11.430000   13.000000
  Q     21.700000    8.780000    9.560000
  Q     21.990000    8.480000    8.160000
  Q     21.770000    8.280000    8.890000
  Q      1.210000    9.800000   12.310000
  Q      2.620000   10.380000   12.690000
  Q      1.970000    9.840000   12.710000
  Q      3.450000   12.430000    6.120000
  Q      4.440000   13.600000    5.390000
  Q      3.970000   13.170000    6.010000
  Q      5.450000    9.850000   18.530000
  Q      4.720000    8.730000   19.420000
  Q      5.370000    9.220000   19.130000
  Q     12.200000    4.160000   11.820000
  Q     12.850000    5.420000   12.670000
  Q     12.650000    4.580000   12.450000
  Q      2.740000    1.620000   12.850000
  Q      2.700000    3.180000   12.990000
  Q      2.990000    2.400000   13.140000
  Q      6.100000    2.570000    6.800000
  Q      7.600000    2.140000    6.930000
  Q      6.910000    2.470000    6.560000
  Q     17.660000    4.520000   13.590000
  Q     16.220000    4.060000   13.120000
  Q     16.920000    4.510000   13.120000
  Q      8.420000    1.550000   10.290000
  Q      7.320000    2.750000   10.310000
  Q      7.660000    1.960000   10.120000
  Q     14.340000   17.630000   16.470000
  Q     15.520000   18.630000   16.250000
  Q     15.160000   17.860000   16.400000
  Q     19.520000   10.300000   16.570000
  Q     18.130000    9.580000   16.600000
  Q     18.680000   10.190000   16.380000
  Q      7.220000    6.350000   16.360000
  Q      6.710000    5.210000   17.450000
  Q      7.190000    5.850000   17.120000
  Q     18.270000    9.730000    8.630000
  Q     17.540000   10.570000    9.580000
  Q     18.150000   10.410000    9.070000
  Q      4.440000    2.910000    8.260000
  Q      3.920000    3.290000    6.830000
  Q      4.500000    3.240000    7.460000
  Q     18.350000   16.990000   17.560000
  Q     16.830000   17.140000   17.140000
  Q     17.530000   16.820000   17.560000
  Q     21.210000   13.310000   18.800000
  Q     19.900000   13.540000   17.940000
  Q     20.420000   13.580000   18.640000
  Q     16.810000    5.800000    4.280000
  Q     17.390000    5.980000    2.900000
  Q     17.230000    6.230000    3.680000
  Q     14.880000   14.400000   18.130000
  Q     15.870000   15.580000   18.320000
  Q     15.490000   14.840000   18.500000
  Q      2.920000    4.670000    4.830000
  Q      2.030000    4.240000    5.940000
  Q      2.650000    4.120000    5.380000
  Q     12.130000   17.440000   15.140000
  Q     11.880000   16.560000   16.380000
  Q     12.260000   17.160000   15.920000
  Q     -0.560000   10.900000   11.040000
  Q      0.790000   10.790000   10.180000
  Q      0.140000   10.520000   10.710000
  Q     13.490000    5.180000   18.340000
  Q     12.570000    6.180000   17.640000
  Q     13.230000    5.630000   17.660000
  Q      8.320000   11.990000   18.070000
  Q      7.390000   11.190000   17.090000
  Q      8.070000   11.660000   17.330000
  Q     15.740000   19.830000   10.090000
  Q     16.710000   21.070000   10.260000
  Q     16.120000   20.490000   10.470000
  Q      4.820000   10.730000   16.330000
  Q      5.420000   11.780000   17.170000
  Q      5.400000   11.000000   16.840000
  Q     11.580000   18.320000   12.980000
  Q     12.920000   17.920000   12.330000
  Q     12.270000   17.840000   12.900000
  Q     11.490000    9.400000   17.770000
  Q     11.680000   10.310000   19.060000
  Q     11.760000    9.620000   18.570000
  Q      7.980000   13.550000   16.340000
  Q      8.040000   15.100000   16.530000
  Q      7.850000   14.350000   16.140000
  Q      6.050000   21.320000    7.210000
  Q      7.530000   21.560000    6.980000
  Q      6.820000   21.110000    6.970000
  Q     19.410000   18.560000   10.370000
  Q     18.270000   18.510000    9.260000
  Q     19.070000   18.600000    9.580000
  Q     14.940000    4.480000    5.320000
  Q     15.600000    3.070000    5.450000
  Q     15.470000    3.840000    5.090000
  Q     17.100000    8.000000   14.310000
  Q     17.490000    6.570000   13.960000
  Q     17.650000    7.360000   14.140000
  Q      6.620000    1.630000   15.270000
  Q      7.720000    2.450000   15.930000
  Q      7.090000    1.910000   15.900000
  Q      8.260000   20.450000   11.170000
  Q      9.660000   19.810000   11.040000
  Q      8.960000   20.100000   11.460000
  Q     14.690000    2.000000   12.840000
  Q     13.830000    3.300000   13.240000
  Q     14.430000    2.650000   13.370000
  Q     10.020000    0.440000    7.320000
  Q      9.490000    0.490000    5.890000
  Q      9.420000    0.470000    6.730000
  Q      8.080000   18.000000   13.120000
  Q      6.740000   18.120000   14.030000
  Q      7.250000   18.130000   13.280000
  Q     13.010000   12.630000   18.420000
  Q     12.880000   13.670000   17.320000
  Q     13.220000   13.000000   17.690000
  Q     11.060000   18.460000    9.700000
  Q     10.930000   19.880000    9.350000
  Q     11.010000   19.250000    9.880000
  Q     11.540000    7.870000   19.820000
  Q     11.560000    6.980000   21.070000
  Q     11.820000    7.230000   20.280000
  Q     13.650000   22.120000   13.940000
  Q     14.570000   20.940000   13.650000
  Q     14.070000   21.540000   13.440000
  Q     12.340000    4.700000    4.310000
  Q     11.630000    6.030000    4.780000
  Q     11.910000    5.440000    4.210000
  Q     12.200000    1.920000   15.940000
  Q     11.990000    2.270000   14.520000
  Q     12.060000    1.750000   15.160000
  Q      6.270000   16.710000   12.200000
  Q      5.400000   16.040000   11.050000
  Q      5.850000   16.060000   11.790000
  Q      5.470000    1.900000    3.220000
  Q      5.960000    2.720000    4.460000
  Q      5.830000    2.540000    3.620000
  Q      4.530000   15.520000   15.320000
  Q      5.870000   14.870000   15.800000
  Q      5.150000   15.310000   15.880000
  Q      0.880000    6.390000    8.990000
  Q      0.990000    5.440000   10.120000
  Q      1.160000    5.710000    9.340000
  Q      8.920000    4.410000   16.550000
  Q     10.330000    4.040000   15.780000
  Q      9.450000    4.090000   15.940000
  Q      5.660000    6.710000    0.660000
  Q      4.200000    7.030000    0.940000
  Q      5.000000    6.860000    1.150000
  Q      3.310000   14.730000   11.360000
  Q      1.980000   13.970000   11.130000
  Q      2.770000   14.080000   11.390000
  Q     12.650000    6.910000    3.220000
  Q     13.440000    8.240000    3.230000
  Q     12.870000    7.670000    2.930000
  Q      9.490000    1.550000   12.300000
  Q      9.690000    0.090000   11.900000
  Q      9.790000    0.920000   11.810000
  Q      1.920000    7.050000   12.830000
  Q      2.740000    7.900000   11.990000
  Q      2.540000    7.170000   12.350000
  Q     20.460000   12.670000    8.940000
  Q     19.430000   11.760000    9.530000
  Q     19.920000   12.460000    9.510000
  Q      1.990000    5.670000    3.120000
  Q      2.680000    7.100000    3.470000
  Q      2.510000    6.260000    3.520000
  Q     11.130000    3.040000    7.370000
  Q     12.130000    3.170000    8.330000
  Q     11.380000    3.230000    8.120000
  Q      2.840000    9.390000    3.000000
  Q      1.970000    9.220000    1.720000
  Q      2.180000    9.080000    2.570000
  Q      2.860000   13.470000   15.620000
  Q      2.850000   13.630000   14.060000
  Q      2.810000   13.230000   14.800000
  Q     -0.250000    6.570000    4.520000
  Q      1.210000    6.510000    4.750000
  Q      0.420000    6.570000    5.010000
  Q      8.000000    9.180000    1.850000
  Q      7.590000    9.910000    0.480000
  Q      8.070000    9.530000    1.070000
  Q     12.850000   19.490000   10.700000
  Q     14.110000   19.700000   11.440000
  Q     13.580000   19.230000   11.040000
  Q      2.940000    3.940000   10.970000
  Q      2.600000    5.240000   11.680000
  Q      2.570000    4.420000   11.550000
  Q      2.680000   10.090000   14.800000
  Q      2.890000   11.460000   15.410000
  Q      2.950000   10.610000   15.380000
  Q      7.030000    5.970000    7.330000
  Q      7.180000    4.550000    6.980000
  Q      7.470000    5.310000    7.160000
  Q     -0.070000    4.630000    6.660000
  Q      0.660000    4.570000    8.040000
  Q      0.450000    4.330000    7.260000
  Q      2.980000   10.970000    4.920000
  Q      1.620000   10.660000    5.810000
  Q      2.360000   11.070000    5.550000
  Q      9.040000    2.240000    3.550000
  Q      8.260000    2.100000    4.830000
  Q      8.900000    2.010000    4.330000
  Q     14.750000   11.660000    3.270000
  Q     15.000000   10.300000    2.800000
  Q     14.520000   10.960000    2.890000
  Q     16.940000   10.370000   13.140000
  Q     17.850000   10.430000   14.480000
  Q     17.630000   10.520000   13.650000
  Q      6.240000   13.730000    4.110000
  Q      5.460000   15.080000    3.600000
  Q      5.610000   14.220000    3.760000
  Q      3.880000   12.370000   11.900000
  Q      4.780000   11.110000   12.520000
  Q      4.150000   11.510000   12.070000
  Q     17.870000   14.130000    6.380000
  Q     18.520000   12.880000    5.910000
  Q     18.380000   13.690000    5.910000
  Q     11.940000   15.580000   18.700000
  Q     10.780000   14.980000   17.920000
  Q     11.550000   15.250000   18.030000
  Q      4.980000    3.740000   16.360000
  Q      3.600000    4.380000   15.760000
  Q      4.440000    4.260000   15.870000
  Q     13.800000    2.160000    9.990000
  Q     13.980000    3.670000    9.480000
  Q     13.820000    2.840000    9.410000
  Q     16.110000   18.530000    7.860000
  Q     15.920000   17.350000    8.890000
  Q     16.140000   18.160000    8.640000
  Q     19.340000    8.100000   13.290000
  Q     20.190000    9.130000   13.000000
  Q     20.050000    8.370000   13.080000
  Q      9.220000    3.140000   13.950000
  Q      7.840000    3.010000   13.020000
  Q      8.710000    3.060000   13.230000
  Q      4.090000    5.980000   17.910000
  Q      4.740000    6.710000   16.720000
  Q      4.160000    6.600000   17.320000
  Q      9.460000   19.520000   13.570000
  Q     10.470000   19.350000   14.840000
  Q      9.960000   19.080000   14.140000
  Q      2.270000    7.270000   16.770000
  Q      0.990000    6.560000   17.320000
  Q      1.480000    6.930000   16.750000
  Q     21.080000   12.600000   15.660000
  Q     22.510000   12.870000   14.960000
  Q     21.820000   12.380000   15.260000
  Q      2.200000   10.060000   16.950000
  Q      2.290000    9.500000   18.460000
  Q      1.930000    9.880000   17.760000
  Q     15.320000   12.310000   21.200000
  Q     15.370000   13.710000   20.500000
  Q     15.650000   13.090000   20.990000
  Q     13.520000   18.910000   19.020000
  Q     12.400000   18.850000   17.970000
  Q     12.970000   19.230000   18.460000
  Q     15.900000   20.770000    6.500000
  Q     15.880000   19.430000    5.700000
  Q     15.630000   19.970000    6.330000
  Q     16.080000   19.930000   14.590000
  Q     16.040000   20.970000   15.790000
  Q     15.790000   20.320000   15.310000
  Q     18.550000   17.300000   14.890000
  Q     18.360000   18.730000   14.370000
  Q     18.810000   18.070000   14.620000
  Q     18.210000   15.360000    9.110000
  Q     18.270000   13.980000    8.670000
  Q     17.870000   14.690000    8.850000
  Q      7.040000   21.830000   10.100000
  Q      6.780000   20.560000    9.170000
  Q      6.760000   21.030000    9.910000
  Q     15.760000   12.790000    5.330000
  Q     15.640000   13.440000    3.900000
  Q     15.580000   12.840000    4.500000
  Q     11.960000   19.380000    5.330000
  Q     10.640000   19.060000    4.520000
  Q     11.430000   19.320000    4.630000
  Q      4.850000    6.510000    9.240000
  Q      5.060000    5.160000    8.340000
  Q      5.280000    5.880000    8.800000
  Q     17.810000    4.260000   10.480000
  Q     18.390000    3.070000   11.380000
  Q     18.050000    3.470000   10.700000
  Q     11.000000    7.810000    1.830000
  Q     10.010000    8.620000    1.170000
  Q     10.440000    7.910000    1.300000
  Q      8.820000   13.340000    1.350000
  Q      8.530000   14.820000    1.120000
  Q      8.660000   14.010000    0.880000
  Q     12.660000    4.610000   16.120000
  Q     12.320000    4.530000   14.620000
  Q     12.230000    4.340000   15.420000
  Q     10.350000   12.780000    6.190000
  Q     10.100000   13.670000    4.980000
  Q     10.180000   12.940000    5.370000
  Q     19.280000   10.220000    6.050000
  Q     20.150000   10.420000    4.900000
  Q     19.940000   10.580000    5.680000
  Q      8.100000   13.520000   20.670000
  Q      7.170000   13.190000   19.550000
  Q      7.890000   13.160000   19.980000
  Q      8.900000   11.160000    2.100000
  Q      8.970000   12.250000    3.260000
  Q      9.190000   11.880000    2.510000
  Q     11.820000    1.010000   11.210000
  Q     13.040000    0.160000   11.560000
  Q     12.550000    0.630000   11.070000
  Q      5.980000   17.000000   15.880000
  Q      5.950000   18.560000   16.010000
  Q      6.280000   17.790000   15.820000
  Q      7.880000    9.970000   14.190000
  Q      8.970000    9.590000   15.240000
  Q      8.340000    9.470000   14.650000
  Q     17.560000   20.380000   13.330000
  Q     16.760000   19.590000   12.170000
  Q     17.080000   19.760000   13.000000
  Q     10.270000    7.080000   16.550000
  Q      9.820000    7.510000   17.970000
  Q     10.320000    7.140000   17.380000
  Q      4.710000    5.080000   14.050000
  Q      4.090000    6.230000   12.910000
  Q      4.670000    5.620000   13.340000
  Q     10.240000    4.880000   18.570000
  Q     11.400000    4.950000   19.360000
  Q     10.790000    4.560000   19.050000
  Q      5.810000   17.120000    5.610000
  Q      6.210000   18.250000    4.600000
  Q      6.340000   17.680000    5.220000
  Q     10.830000   15.560000    4.340000
  Q      9.450000   16.050000    4.210000
  Q     10.010000   15.450000    4.180000
  Q     11.140000   10.610000   15.940000
  Q      9.770000   10.780000   16.610000
  Q     10.440000   10.350000   16.330000
  Q     12.240000   15.330000   20.810000
  Q     13.310000   16.280000   20.610000
  Q     12.590000   15.980000   20.430000
  Q     11.820000   22.010000    9.390000
  Q     12.080000   21.350000    7.910000
  Q     11.650000   21.650000    8.620000
  Q     15.020000    6.350000    6.630000
  Q     13.550000    6.270000    6.610000
  Q     14.320000    5.950000    6.690000
  Q     20.290000    8.040000   16.010000
  Q     18.930000    7.400000   15.720000
  Q     19.710000    7.400000   15.970000
  Q      9.170000    6.210000   14.790000
  Q      9.340000    7.770000   14.810000
  Q      9.590000    6.960000   14.760000
  Q      7.340000   18.980000    7.810000
  Q      6.170000   18.580000    8.710000
  Q      6.980000   18.620000    8.460000
  Q      6.360000   19.970000   12.710000
  Q      5.790000   20.960000   11.730000
  Q      5.920000   20.670000   12.510000
  Q     15.660000    7.410000   19.410000
  Q     14.540000    8.420000   18.700000
  Q     15.320000    8.130000   19.040000
  Q     -0.320000   13.530000   10.480000
  Q     -0.190000   14.980000   10.220000
  Q      0.100000   14.240000   10.490000
  Q     13.750000   19.910000    6.660000
  Q     12.940000   18.730000    7.260000
  Q     13.030000   19.460000    6.860000
  Q      4.950000   13.360000   18.830000
  Q      5.480000   14.120000   17.590000
  Q      5.470000   13.550000   18.200000
  Q     11.980000   12.540000   20.650000
  Q     12.810000   11.380000   20.320000
  Q     12.210000   11.910000   20.160000
  Q     16.320000    1.600000    7.360000
  Q     15.180000    2.290000    7.780000
  Q     15.630000    1.970000    7.210000
  Q     19.360000    7.630000    7.060000
  Q     19.750000    8.050000    8.510000
  Q     19.240000    7.920000    7.840000
  Q     17.460000   10.310000    4.280000
  Q     17.350000    9.010000    5.180000
  Q     17.290000    9.830000    4.980000
  Q     17.980000    6.390000   10.300000
  Q     18.650000    6.500000    8.910000
  Q     18.580000    6.240000    9.700000
  Q     11.700000   16.780000    7.510000
  Q     12.790000   16.340000    6.580000
  Q     12.470000   16.650000    7.280000
  Q      7.120000    8.040000    3.710000
  Q      6.070000    8.350000    2.550000
  Q      6.650000    8.540000    3.170000
  Q     -0.210000    9.650000    6.330000
  Q      0.560000    8.320000    5.830000
  Q      0.460000    9.110000    6.210000
  Q      3.920000   16.150000   13.190000
  Q      2.550000   16.090000   13.930000
  Q      3.350000   15.910000   13.790000
  Q      9.300000   18.150000    3.870000
  Q      8.270000   18.040000    5.110000
  Q      9.050000   17.980000    4.700000
  Q     14.280000    5.670000    8.630000
  Q     15.020000    6.310000    9.860000
  Q     14.540000    5.760000    9.420000
  Q      9.970000    3.660000   11.550000
  Q     10.510000    3.430000   10.140000
  Q     10.440000    3.850000   10.860000
  Q      4.960000   11.300000    9.040000
  Q      4.080000   11.000000   10.260000
  Q      4.340000   10.920000    9.440000
  Q      2.470000   11.290000    8.570000
  Q      1.220000   12.160000    8.000000
  Q      1.710000   11.710000    8.580000
  Q     11.020000    2.360000    5.010000
  Q     12.340000    2.010000    5.660000
  Q     11.790000    2.530000    5.320000
  Q     18.920000   13.760000   15.420000
  Q     18.850000   12.370000   16.090000
  Q     19.150000   13.150000   15.970000
  Q      4.360000    1.390000   10.140000
  Q      5.100000    2.810000   10.120000
  Q      4.530000    2.210000    9.880000
  Q      2.330000   13.800000    9.130000
  Q      3.190000   13.460000    7.870000
  Q      2.830000   14.010000    8.440000
  Q     17.720000   15.430000   16.010000
  Q     17.220000   15.000000   14.670000
  Q     17.770000   15.380000   15.190000
  Q      9.460000    5.590000    7.740000
  Q     10.660000    4.910000    8.390000
  Q     10.220000    5.570000    8.110000
  Q     12.830000   14.080000    3.470000
  Q     12.850000   14.390000    4.990000
  Q     12.750000   14.590000    4.180000
  Q      5.840000    0.850000   13.170000
  Q      5.090000    2.130000   13.110000
  Q      5.700000    1.650000   13.390000
  Q     19.240000   14.760000   10.800000
  Q     19.660000   16.060000   11.450000
  Q     19.610000   15.500000   10.820000
  Q     18.840000   14.360000   19.710000
  Q     17.250000   14.490000   19.910000
  Q     18.100000   14.510000   20.100000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.744528   18.103576   20.031097
   1 H     1.0000    0     1.008   16.081569   18.972850   20.824782
   2 H     1.0000    0     1.008   18.311446   16.554001   21.259419
   3 C     6.0000    0    12.011   19.879919   20.125583   19.747638
   4 H     1.0000    0     1.008   21.372803   19.464179   18.405933
   5 H     1.0000    0     1.008   18.935056   21.750748   18.802775
   6 C     6.0000    0    12.011   21.278316   20.919268   22.128693
   7 H     1.0000    0     1.008   21.731851   19.445282   23.375912
   8 H     1.0000    0     1.008   20.031097   22.336563   23.186940
   9 C     6.0000    0    12.011   23.659371   22.487741   21.750748
  10 H     1.0000    0     1.008   25.171152   21.316111   20.938166
  11 H     1.0000    0     1.008   24.415262   23.092453   23.621577
  12 O     8.0000    0    15.999   23.300323   24.793207   20.257864
  13 H     1.0000    0     1.008   21.864131   25.813659   21.089344
  14 O     8.0000    0    15.999   16.931946   17.139816   17.631145
  15 H     1.0000    0     1.008   16.383926   15.439063   17.952398
  16 O     8.0000    0    15.999   28.837221   26.078221   20.201172
  17 H     1.0000    0     1.008   28.572659   27.741180   19.785433
  18 H     1.0000    0     1.008   27.136467   25.360125   20.371248
  19 O     8.0000    0    15.999   15.628035   25.964837   17.253200
  20 H     1.0000    0     1.008   15.609138   27.778974   16.988638
  21 H     1.0000    0     1.008   14.267432   25.190049   16.232747
  22 O     8.0000    0    15.999   22.733405   26.456166   26.815214
  23 H     1.0000    0     1.008   20.994857   26.456166   26.267193
  24 H     1.0000    0     1.008   23.168042   28.156919   26.456166
  25 O     8.0000    0    15.999   14.796556   19.445282   13.511542
  26 H     1.0000    0     1.008   15.779213   18.708289   15.098912
  27 H     1.0000    0     1.008   14.248535   18.065782   12.509987
  28 O     8.0000    0    15.999   25.775864   17.404378   16.157158
  29 H     1.0000    0     1.008   24.774310   16.440617   17.423275
  30 H     1.0000    0     1.008   24.717618   17.498864   14.664275
  31 O     8.0000    0    15.999   22.487741   13.530439   12.207631
  32 H     1.0000    0     1.008   21.467289   12.566679   13.322569
  33 H     1.0000    0     1.008   21.769645   15.080015   11.943069
  34 O     8.0000    0    15.999   27.230954   30.537974   18.405933
  35 H     1.0000    0     1.008   26.134912   30.500180   16.894152
  36 H     1.0000    0     1.008   26.531755   32.068652   19.256309
  37 O     8.0000    0    15.999   31.445043   25.549097   25.492406
  38 H     1.0000    0     1.008   30.349002   25.567995   24.018419
  39 H     1.0000    0     1.008   31.463940   23.716063   25.945940
  40 O     8.0000    0    15.999   22.468844   13.851693   19.331898
  41 H     1.0000    0     1.008   23.791652   12.585576   19.048439
  42 H     1.0000    0     1.008   21.278316   13.700514   17.952398
  43 O     8.0000    0    15.999   17.631145   26.134912   25.643584
  44 H     1.0000    0     1.008   16.024878   25.889248   24.698721
  45 H     1.0000    0     1.008   17.007535   26.342782   27.382132
  46 O     8.0000    0    15.999   30.046646   20.295659   13.757206
  47 H     1.0000    0     1.008   31.048200   19.634255   12.472192
  48 H     1.0000    0     1.008   28.383687   19.861022   13.039110
  49 O     8.0000    0    15.999   23.016864   13.738309   24.585337
  50 H     1.0000    0     1.008   21.372803   13.039110   25.095563
  51 H     1.0000    0     1.008   22.638919   14.078460   22.827892
  52 O     8.0000    0    15.999   19.955508   18.273652   11.527329
  53 H     1.0000    0     1.008   18.670494   19.275207   12.264323
  54 H     1.0000    0     1.008   21.240522   19.464179   10.771439
  55 O     8.0000    0    15.999   30.613563   14.645378   13.889487
  56 H     1.0000    0     1.008   32.238728   14.758761   14.702069
  57 H     1.0000    0     1.008   29.536419   15.892597   14.588686
  58 O     8.0000    0    15.999   29.971056   20.938166   19.350796
  59 H     1.0000    0     1.008   29.876570   22.790097   19.161823
  60 H     1.0000    0     1.008   29.271858   20.087789   17.801220
  61 O     8.0000    0    15.999   24.944385   20.654707   11.224973
  62 H     1.0000    0     1.008   25.397919   20.692501    9.580911
  63 H     1.0000    0     1.008   24.528645   22.431049   11.754097
  64 O     8.0000    0    15.999   15.080015   12.188734   19.350796
  65 H     1.0000    0     1.008   13.946179   12.018658   17.876809
  66 H     1.0000    0     1.008   16.421720   10.941514   18.935056
  67 O     8.0000    0    15.999   18.764981   30.613563   22.733405
  68 H     1.0000    0     1.008   18.311446   29.385241   23.923933
  69 H     1.0000    0     1.008   20.144481   31.482837   23.508193
  70 O     8.0000    0    15.999   20.276761   24.547542   14.985528
  71 H     1.0000    0     1.008   21.448392   24.793207   16.270542
  72 H     1.0000    0     1.008   18.632700   25.038871   15.609138
  73 O     8.0000    0    15.999   11.905275   20.598015   24.887693
  74 H     1.0000    0     1.008   12.850138   21.996412   24.358570
  75 H     1.0000    0     1.008   12.188734   19.237412   23.697166
  76 O     8.0000    0    15.999   11.754097   23.545988   14.853247
  77 H     1.0000    0     1.008   12.547782   22.034207   14.229638
  78 H     1.0000    0     1.008   10.374596   24.169597   13.832795
  79 O     8.0000    0    15.999   24.358570   21.996412   28.875015
  80 H     1.0000    0     1.008   24.925488   22.676714   30.575769
  81 H     1.0000    0     1.008   24.396364   23.602679   27.967947
  82 O     8.0000    0    15.999   16.459515   31.029303   18.160268
  83 H     1.0000    0     1.008   15.212295   32.389906   18.254754
  84 H     1.0000    0     1.008   16.969741   30.726947   19.955508
  85 O     8.0000    0    15.999   25.832556   17.102022   27.249851
  86 H     1.0000    0     1.008   24.868796   18.481522   27.703385
  87 H     1.0000    0     1.008   24.660926   15.798110   26.664036
  88 O     8.0000    0    15.999   12.245425   15.911494   21.826337
  89 H     1.0000    0     1.008   13.322569   14.418610   21.316111
  90 H     1.0000    0     1.008   10.601364   15.911494   20.862577
  91 O     8.0000    0    15.999   13.624925   25.038871   22.185385
  92 H     1.0000    0     1.008   14.267432   24.868796   20.522426
  93 H     1.0000    0     1.008   12.604473   26.437269   22.185385
  94 O     8.0000    0    15.999   29.536419   17.366583   23.508193
  95 H     1.0000    0     1.008   28.950604   18.330343   21.977515
  96 H     1.0000    0     1.008   28.119125   17.045330   24.623132
  97 O     8.0000    0    15.999   13.813898   23.564885    9.070685
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 121 Q     0.6645    0     0.000   31.123789   14.154049   22.223179
 122 Q     0.6645    0     0.000   31.445043   11.187179   22.204282
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 136 Q     0.6645    0     0.000    5.366822   31.634015   20.560220
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 143 Q     0.6645    0     0.000   14.550891   13.246980   34.846550
 144 Q    -1.3290    0     0.000   14.475302   14.286330   36.055975
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 154 Q     0.6645    0     0.000   23.413707   37.265399   29.819878
 155 Q     0.6645    0     0.000   22.298768   39.873221   28.893913
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 160 Q     0.6645    0     0.000   31.709605   21.731851   37.945701
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 236 Q     0.6645    0     0.000   22.449946   31.293865   30.953714
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 242 Q     0.6645    0     0.000   23.753858   11.678508   33.334769
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 245 Q     0.6645    0     0.000   13.965076   21.146035   32.295420
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 251 Q     0.6645    0     0.000   10.242316   22.260974   32.446598
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 253 Q     0.6645    0     0.000   21.883029   34.619783   24.528645
 254 Q     0.6645    0     0.000   24.415262   33.863892   23.300323
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 257 Q     0.6645    0     0.000   22.072001   19.483076   36.018180
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 259 Q     0.6645    0     0.000   15.080015   25.605789   30.878125
 260 Q     0.6645    0     0.000   15.193398   28.534865   31.237173
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 263 Q     0.6645    0     0.000   14.229638   40.742495   13.190288
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 491 Q     0.6645    0     0.000   31.671810   37.019735   22.997967
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 496 Q     0.6645    0     0.000    8.900610    9.599809   26.550652
 497 Q     0.6645    0     0.000    7.728980   11.772994   24.396364
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 500 Q     0.6645    0     0.000   21.542878    9.354144   36.585098
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 503 Q     0.6645    0     0.000   11.735199   34.487502    8.692740
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 505 Q     0.6645    0     0.000   20.465734   29.404139    8.201411
 506 Q     0.6645    0     0.000   17.857912   30.330104    7.955747
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 508 Q     0.6645    0     0.000   21.051549   20.049994   30.122235
 509 Q     0.6645    0     0.000   18.462624   20.371248   31.388351
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 511 Q     0.6645    0     0.000   23.130248   28.969502   39.325201
 512 Q     0.6645    0     0.000   25.152255   30.764741   38.947256
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 515 Q     0.6645    0     0.000   22.827892   40.345653   14.947734
 516 Q    -1.3290    0     0.000   22.015309   40.912571   16.289439
 517 Q     0.6645    0     0.000   28.383687   11.999761   12.528884
 518 Q     0.6645    0     0.000   25.605789   11.848583   12.491090
 519 Q    -1.3290    0     0.000   27.060878   11.243870   12.642268
 520 Q     0.6645    0     0.000   38.342543   15.193398   30.254515
 521 Q     0.6645    0     0.000   35.772516   13.983973   29.706495
 522 Q    -1.3290    0     0.000   37.246502   13.983973   30.178926
 523 Q     0.6645    0     0.000   17.328789   11.735199   27.949050
 524 Q     0.6645    0     0.000   17.650042   14.683172   27.986844
 525 Q    -1.3290    0     0.000   18.122474   13.152494   27.892358
 526 Q     0.6645    0     0.000   13.870590   35.867002   14.758761
 527 Q     0.6645    0     0.000   11.659610   35.111112   16.459515
 528 Q    -1.3290    0     0.000   13.190288   35.186701   15.987083
 529 Q     0.6645    0     0.000   12.018658   37.737831   24.018419
 530 Q     0.6645    0     0.000   10.941514   39.608660   22.166488
 531 Q    -1.3290    0     0.000   11.187179   39.060639   23.640474
 532 Q     0.6645    0     0.000   29.593111   14.002871   36.679584
 533 Q     0.6645    0     0.000   27.476618   15.911494   35.337879
 534 Q    -1.3290    0     0.000   28.950604   15.363473   35.980386
 535 Q     0.6645    0     0.000   -0.604712   25.567995   19.804330
 536 Q     0.6645    0     0.000   -0.359048   28.308097   19.313001
 537 Q    -1.3290    0     0.000    0.188973   26.909700   19.823227
 538 Q     0.6645    0     0.000   25.983734   37.624447   12.585576
 539 Q     0.6645    0     0.000   24.453056   35.394570   13.719412
 540 Q    -1.3290    0     0.000   24.623132   36.774071   12.963521
 541 Q     0.6645    0     0.000    9.354144   25.246741   35.583543
 542 Q     0.6645    0     0.000   10.355699   26.682933   33.240283
 543 Q    -1.3290    0     0.000   10.336802   25.605789   34.393016
 544 Q     0.6645    0     0.000   22.638919   23.697166   39.022845
 545 Q     0.6645    0     0.000   24.207392   21.505083   38.399235
 546 Q    -1.3290    0     0.000   23.073556   22.506638   38.096879
 547 Q     0.6645    0     0.000   30.840331    3.023562   13.908384
 548 Q     0.6645    0     0.000   28.686043    4.327473   14.702069
 549 Q    -1.3290    0     0.000   29.536419    3.722760   13.624925
 550 Q     0.6645    0     0.000   36.585098   14.418610   13.341467
 551 Q     0.6645    0     0.000   37.322091   15.212295   16.081569
 552 Q    -1.3290    0     0.000   36.358331   14.966631   14.815453
 553 Q     0.6645    0     0.000   32.994618   19.483076    8.088028
 554 Q     0.6645    0     0.000   32.786748   17.026432    9.788781
 555 Q    -1.3290    0     0.000   32.673365   18.576008    9.410836
 556 Q     0.6645    0     0.000   33.977276   12.075350   19.464179
 557 Q     0.6645    0     0.000   35.243392   12.283220   16.837460
 558 Q    -1.3290    0     0.000   35.111112   11.791891   18.330343
 559 Q     0.6645    0     0.000   22.109796   31.709605   14.191843
 560 Q     0.6645    0     0.000   24.169597   30.878125   12.434398
 561 Q    -1.3290    0     0.000   23.564885   31.463940   13.757206
 562 Q     0.6645    0     0.000   13.454850   15.193398    7.010884
 563 Q     0.6645    0     0.000   11.470638   15.779213    4.818802
 564 Q    -1.3290    0     0.000   12.566679   16.138261    5.990432
 565 Q     0.6645    0     0.000   -0.396842   18.235857   11.961966
 566 Q     0.6645    0     0.000    1.058247   15.722521   11.017103
 567 Q    -1.3290    0     0.000    0.869274   17.215405   11.735199
 568 Q     0.6645    0     0.000    7.407726   30.519077   24.925488
 569 Q     0.6645    0     0.000    4.818802   30.405693   26.323885
 570 Q    -1.3290    0     0.000    6.330583   30.065543   26.059323
 571 Q     0.6645    0     0.000   17.574453   34.298529    7.313240
 572 Q     0.6645    0     0.000   15.628035   34.090659    9.656501
 573 Q    -1.3290    0     0.000   17.102022   33.977276    8.881713
 574 Q     0.6645    0     0.000   26.985289   10.714747   16.308337
 575 Q     0.6645    0     0.000   28.383687   11.924172   18.632700
 576 Q    -1.3290    0     0.000   27.476618   10.884823   17.801220
 577 Q     0.6645    0     0.000   18.840570    6.916398   21.826337
 578 Q     0.6645    0     0.000   19.861022    6.481761   19.161823
 579 Q    -1.3290    0     0.000   19.728741    7.275446   20.522426
 580 Q     0.6645    0     0.000    9.373042   21.353905   17.083124
 581 Q     0.6645    0     0.000    7.710083   20.786987   19.388590
 582 Q    -1.3290    0     0.000    8.201411   20.635809   17.839015
 583 Q     0.6645    0     0.000    4.667624   21.335008   16.194953
 584 Q     0.6645    0     0.000    2.305466   22.979070   15.117809
 585 Q    -1.3290    0     0.000    3.231432   22.128693   16.213850
 586 Q     0.6645    0     0.000   20.824782    4.459754    9.467528
 587 Q     0.6645    0     0.000   23.319220    3.798350   10.695850
 588 Q    -1.3290    0     0.000   22.279871    4.781007   10.053343
 589 Q     0.6645    0     0.000   35.753618   26.002632   29.139577
 590 Q     0.6645    0     0.000   35.621338   23.375912   30.405693
 591 Q    -1.3290    0     0.000   36.188255   24.849899   30.178926
 592 Q     0.6645    0     0.000    8.239206    2.626719   19.161823
 593 Q     0.6645    0     0.000    9.637603    5.310130   19.124028
 594 Q    -1.3290    0     0.000    8.560459    4.176295   18.670494
 595 Q     0.6645    0     0.000    4.403062   26.078221   17.253200
 596 Q     0.6645    0     0.000    6.028226   25.435714   14.872145
 597 Q    -1.3290    0     0.000    5.347925   26.475063   15.949289
 598 Q     0.6645    0     0.000   33.485947   29.158474   30.254515
 599 Q     0.6645    0     0.000   32.541084   28.345892   27.722282
 600 Q    -1.3290    0     0.000   33.580433   29.063988   28.704940
 601 Q     0.6645    0     0.000   17.876809   10.563569   14.626480
 602 Q     0.6645    0     0.000   20.144481    9.278555   15.854802
 603 Q    -1.3290    0     0.000   19.313001   10.525775   15.325679
 604 Q     0.6645    0     0.000   24.245186   26.607344    6.557350
 605 Q     0.6645    0     0.000   24.282981   27.193159    9.429733
 606 Q    -1.3290    0     0.000   24.094008   27.571104    7.899055
 607 Q     0.6645    0     0.000   11.036001    1.606267   24.887693
 608 Q     0.6645    0     0.000    9.618706    4.025117   24.774310
 609 Q    -1.3290    0     0.000   10.771439    3.118048   25.303433
 610 Q     0.6645    0     0.000   36.358331   27.892358   20.409042
 611 Q     0.6645    0     0.000   37.152016   30.349002   21.637364
 612 Q    -1.3290    0     0.000   37.057529   29.290755   20.446837
 613 Q     0.6645    0     0.000   35.602440   27.136467   37.246502
 614 Q     0.6645    0     0.000   32.597776   27.382132   37.624447
 615 Q    -1.3290    0     0.000   34.204043   27.419926   37.983495

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.078146557755     0.00000000     0.00000000
 H      1   2   0     1.088531120364   108.28455807     0.00000000
 C      1   2   3     1.563425725770   109.59141783   237.63525355
 H      4   1   2     1.118346994452   110.93369794   197.83922493
 H      4   1   2     1.113373252777   104.30865024   311.42838666
 C      4   1   2     1.520394685600   117.47316551    76.28863388
 H      7   4   1     1.049571341072   115.28563489    41.51124080
 H      7   4   1     1.145294721895   107.79629410   280.65854353
 C      7   4   1     1.522005256233   116.40255810   168.61227459
 H     10   7   4     1.099681772150   110.25351972   289.43889299
 H     10   7   4     1.114674840480   109.68938537   175.05197974
 O     10   7   4     1.465810356083   114.67034014    55.12309705
 H     13  10   7     1.030921917509   107.54742021    54.22053519
 O      1   2   3     1.434538253237   104.59000199   117.37190415
 H     15   1   2     0.960728889958   105.47806109   268.94610952
 O     13  10   7     3.008022606298    93.85711846   185.22803915
 H     17  13  10     0.917823512447    94.04606005   198.78847939
 H     17  13  10     0.981070843517    10.87347151     6.90420682
 O      6   4   1     2.950898168355   167.12109009    54.40781129
 H     20   6   4     0.970206163658   142.55742226   116.15999833
 H     20   6   4     0.988989383158   105.67507621   273.06062862
 O     12  10   7     2.610861926644   130.41295879   287.35966761
 H     23  12  10     0.964624279189    97.49930427    23.19360177
 H     23  12  10     0.948156105291   115.76872763   278.40857080
 O     15   1   2     2.741842446239   132.00829975    57.62110929
 H     26  15   1     1.062120520468     6.29648829    51.10436630
 H     26  15   1     0.947575854483   103.18234976   191.80399984
 O      5   4   1     2.834272393402   165.38224279   263.78118565
 H     29   5   4     0.994937183947    58.43100446    50.48295691
 H     29   5   4     0.969639108122    81.22613662   164.84094976
 O     31  29   5     2.737224872019   126.60934380   253.06947115
 H     32  31  29     0.948577882938   111.25331840    55.67327659
 H     32  31  29     0.914549069214    64.14725110   158.25322873
 O     18  17  13     1.796496590590   161.36257326   325.12605281
 H     35  18  17     0.988331928048   122.96823767   339.72392477
 H     35  18  17     0.997747463039   129.20491406   121.09166973
 O     17  13  10     3.134134649309   113.56479001   314.39578080
 H     38  17  13     0.972059668950    11.32944391     6.61036639
 H     38  17  13     0.999299754828   107.79962823    67.47783178
 O     30  29   5     2.094134666157   166.04068036   112.37277936
 H     41  30  29     0.980510071340    87.55487028    67.64935666
 H     41  30  29     0.967574286554    93.98745074   320.73607872
 O     24  23  12     1.818295905512   171.19460300    98.91139241
 H     44  24  23     0.994685880065   160.05013885   224.55620360
 H     44  24  23     0.983564944475    98.52448536    44.65070166
 O     29   5   4     3.010215939098   126.78882350   252.83585636
 H     47  29   5     0.930483745156   123.00950026   207.90314731
 H     47  29   5     0.985748446613    51.23050075   279.89514682
 O     41  30  29     2.795728885282   115.67051999   160.50876205
 H     50  41  30     0.983209031692   100.91522257   156.58366231
 H     50  41  30     0.968142551487    11.29940457    76.98133404
 O     34  32  31     1.956041921841   174.75288179   243.77227999
 H     53  34  32     0.946255779375   142.20957018    28.49618002
 H     53  34  32     1.009603882718   104.66316426   175.61397557
 O     48  47  29     2.754087870784    96.54504356   330.75167524
 H     56  48  47     0.963379468330    89.27223857   260.71366324
 H     56  48  47     0.947311986623    59.25392667    12.99990894
 O     11  10   7     2.682759773070   148.56534252   182.18803313
 H     59  11  10     0.986356933366    84.81800620   337.63831739
 H     59  11  10     1.005882696938    86.57959628   227.11218112
 O     55  53  34     2.072703548509   141.32469941   312.97824409
 H     62  55  53     0.902718117687    98.42689564   138.12987628
 H     62  55  53     1.005186549850    96.28820384   247.24483612
 O     16  15   1     1.995519982360   167.80615396    28.39392140
 H     65  16  15     0.988180145520    89.75593190   129.05835427
 H     65  16  15     0.994032192638   104.07803866   230.80578076
 O     44  24  23     2.889377095500    79.44141539   162.17734438
 H     68  44  24     0.936482781475    11.15842886   265.80886989
 H     68  44  24     0.955300999685   108.95958145   330.78149170
 O      6   4   1     2.602863807424   131.69972842   226.68038146
 H     71   6   4     0.929354614773    72.16198168   296.43070464
 H     71   6   4     0.966126285741    69.04114527   178.03413939
 O      2   1   3     3.200968603407   160.02012117    20.81518848
 H     74   2   1     0.935948716544    69.06246138   112.20364931
 H     74   2   1     0.968400743494    41.95621155   269.54278434
 O     22  20   6     1.748913948712   171.02918940    59.66560226
 H     77  22  20     0.961925153013   102.99508459   272.97715557
 H     77  22  20     0.966126285741   129.64238030   134.04406951
 O     23  12  10     2.738119792851    64.08691691   137.15726941
 H     80  23  12     1.014692071517    98.05682748   150.67773327
 H     80  23  12     0.976370831191    20.01211068    62.46502413
 O     21  20   6     1.882896704549   148.63825429   314.27180568
 H     83  21  20     0.978008179925   121.87387115   231.16906994
 H     83  21  20     1.000499875062   103.36012445   348.03064161
 O     50  41  30     2.715989690702   123.99137886     7.91986920
 H     86  50  41     0.922279784014   110.51623267    89.14963526
 H     86  50  41     0.978059302906    12.92457916   164.98751223
 O     76  74   2     2.019554406299   165.73076661   153.17955361
 H     89  76  74     1.010890696366   145.12060490   250.48652555
 H     89  76  74     1.008464178838   103.59705412    82.21123375
 O     45  44  24     1.893224762145   163.22216689    18.18160370
 H     92  45  44     0.947681381056   115.73687088   339.24714898
 H     92  45  44     0.916078599248   101.73702332   223.97461880
 O     86  50  41     2.789551935347    92.85826285   323.06078768
 H     95  86  50     1.006131204168   112.35732153    72.76101616
 H     95  86  50     0.969278081873    10.09401067   354.85333059
 O     78  77  22     2.925388863040   100.94529814   267.90816895
 H     98  78  77     0.971493695296    45.69701490   192.74869990
 H     98  78  77     0.970412283517    73.89895110    72.97257441
 Q     63  62  55     2.717590844848   145.67515695    56.51605727
 Q    101  63  62     1.577371230878    96.43997129   346.90014904
 Q    101  63  62     0.840178552452   116.59856577     1.06262794
 Q     83  21  20     1.937653219748   101.73770139   129.64912901
 Q    104  83  21     1.553994851986   155.59712500    44.31596692
 Q    104  83  21     0.847289796941   168.37895011   329.89186283
 Q     88  86  87     3.521519558372    84.04052217   227.57108023
 Q    107  88  86     1.501532550430    17.06768947   317.97456098
 Q    108 107  88     0.829578206078    25.66990189   198.65410732
 Q     32  31  29     3.851493216922   148.54500253   199.17512732
 Q    110  32  31     1.607171428317   121.16546148   327.75043272
 Q    110  32  31     0.861742420912   124.10504380   300.38054025
 Q     47  29   5     1.868154169227   118.75623877    13.90591779
 Q    113  47  29     1.519901312586   165.18358025    77.42080678
 Q    113  47  29     0.842258867570   166.43862789   303.25754636
 Q    112 110  32     2.256302284713    95.49828822   328.21201148
 Q    116 112 110     1.585118292116   102.00495577    84.34618267
 Q    116 112 110     0.822982381342   115.01502879   104.46239934
 Q     91  89  76     2.172855264393   160.05371026    70.63999125
 Q    119  91  89     1.585717503214   105.67990842   165.21500754
 Q    120 119  91     0.861162005664    23.25682481   343.25445696
 Q     95  86  50     2.014447815159   119.35567891   307.00986399
 Q    122  95  86     1.579208662590   152.37588939   359.43795177
 Q    123 122  95     0.854985379992    24.25634317   124.85022904
 Q    112 110  32     3.650657475031    95.77957638   233.57493362
 Q    125 112 110     1.563489686567    18.76420228   293.31091199
 Q    125 112 110     0.861510301738    43.72870273   280.70915584
 Q     48  47  29     2.659962405749   127.09503687    49.86850554
 Q    128  48  47     1.614775526196   137.78937363   228.83804020
 Q    128  48  47     0.864696478540   158.22192970   244.99170635
 Q     46  44  24     5.208704253459   131.86887075    85.92291652
 Q    131  46  44     1.601624175642   112.36704774   264.89647614
 Q    131  46  44     0.858137518117   131.79558909   249.46725612
 Q     79  77  22     4.557762609000   128.26818887   341.65711966
 Q    134  79  77     1.523351568089    36.73020593   178.05347922
 Q    134  79  77     0.830240928888    48.86653492   144.07393797
 Q    134  79  77     4.112104084286    86.35349921   293.77877266
 Q    137 134  79     1.555442059352    40.51879277   335.89474579
 Q    138 137 134     0.854224794770    24.61029967    76.01788947
 Q     65  16  15     3.366585807610   153.93240458    57.20194717
 Q    140  65  16     1.605895388872    16.45696968   122.01355189
 Q    141 140  65     0.858719977641    24.01964507   139.99640431
 Q     74   2   1     6.643643578640   114.03097068   355.80969959
 Q    143  74   2     1.481013166721    85.72651098   327.09946801
 Q    143  74   2     0.801560977094   107.21881254   343.03944039
 Q     89  76  74     3.316941362159    92.32796969   330.12556608
 Q    146  89  76     1.501332741267    75.71678550   313.74515392
 Q    146  89  76     0.842080756222   101.94076451   304.88003116
 Q    137 134  79     3.684100975815   130.76186819   297.86197225
 Q    149 137 134     1.543081332918   117.50477622   251.97768695
 Q    149 137 134     0.858020978765   110.03592079   224.64631555
 Q    105 104  83     4.367894229489   141.43092800   212.85427743
 Q    152 105 104     1.508277162858    81.72125090    69.44465793
 Q    153 152 105     0.815414005276    23.95901357   231.76674344
 Q    132 131  46     4.258591316386   110.21823771    61.84633983
 Q    155 132 131     1.578797010385    95.78760493    75.36853401
 Q    155 132 131     0.844630096551    75.50329798    67.83024934
 Q    109 108 107     2.984392735549   105.93454023   264.79199244
 Q    158 109 108     1.558011553231    34.97477693   243.87848581
 Q    159 158 109     0.854341851954    25.75955328   173.11177721
 Q    158 109 108     3.946682150871   152.59906227    20.26275075
 Q    161 158 109     1.602654048758    17.90273159    89.34213278
 Q    161 158 109     0.856796358536    20.63791633   166.41110019
 Q     38  17  13     1.799055307655   105.63693480   181.69001832
 Q    164  38  17     1.539935063566   125.59923748   278.49819014
 Q    164  38  17     0.842970936628   148.27852873   292.22299918
 Q     99  98  78     3.069495072483   102.52121890   116.50770289
 Q    167  99  98     1.596182946908   101.38428513   345.53287083
 Q    167  99  98     0.870459648691   115.14958715   323.94239468
 Q    131  46  44     3.612865898425    54.50699865   202.21166007
 Q    170 131  46     1.534861557275    39.75354480   108.61844897
 Q    170 131  46     0.845281018360    38.45165798    68.54078497
 Q    115 113 114     2.013181561608   108.08261090   208.53225489
 Q    173 115 113     1.497798384296   151.28441442   102.70202298
 Q    174 173 115     0.823225364041    27.58110974   193.22365733
 Q    165 164  38     1.992234925906   114.04636547   325.53163830
 Q    176 165 164     1.603683260498    74.34926810   231.29759388
 Q    177 176 165     0.876983466207    25.55665180   286.40824850
 Q    178 177 176     4.604019982580   111.10698319   219.84749277
 Q    179 178 177     1.460855913497   154.18683378   243.87285251
 Q    180 179 178     0.788225855958    27.01973431   214.37416532
 Q    120 119  91     3.826551972729    87.81824422    89.17517753
 Q    182 120 119     1.571273368959    86.42990174   331.43643344
 Q    183 182 120     0.845281018360    23.05345264   271.52882449
 Q     79  77  22     2.393992481191   150.77052935   183.55526120
 Q    185  79  77     1.697615975420    67.35428542   214.56198685
 Q    186 185  79     0.888931943402    19.67072991   307.44578971
 Q    143  74   2     2.474388813424    53.17528727   175.47585009
 Q    188 143  74     1.606051057719    72.54992993   135.79424841
 Q    189 188 143     0.864118047491    22.58360959    26.73116731
 Q     42  41  30     3.070781659448   112.26880621   165.73098419
 Q    191  42  41     1.653057772735    67.72058621   281.79995846
 Q    191  42  41     0.880795095354    87.25992224   273.24975909
 Q    140  65  16     4.255361324259   169.32913474   117.95973212
 Q    194 140 142     1.566780137735    50.79862077   202.04522147
 Q    195 194 140     0.845576726264    24.30598679   295.61398326
 Q    125 112 110     4.313722290551   104.16704484    81.48248425
 Q    197 125 112     1.565822467587    75.47281587   281.83701724
 Q    198 197 125     0.849646985518    22.95987821    11.18411122
 Q    123 122  95     2.527053620325   126.12963719   290.69616696
 Q    200 123 122     1.583066644207    65.01709654   127.12418342
 Q    201 200 123     0.832165848855    22.73690305     3.76036316
 Q    198 197 125     3.508575209398   110.46135365   174.59563814
 Q    203 198 197     1.628004913997    74.32983636   326.73236150
 Q    203 198 197     0.880113629028    62.28127607   347.14188317
 Q    155 132 131     2.940527163622   102.11334044   247.27789215
 Q    206 155 132     1.562305987955    90.73835474   212.00927443
 Q    206 155 132     0.854517407664   115.20329877   208.58783522
 Q    160 159 158     3.444459318964   122.32388745   205.48092800
 Q    209 160 159     1.565694733976    14.06036654    83.77298312
 Q    210 209 160     0.850294066779    24.61724826   190.98313623
 Q    148 146  89     1.709912278452   121.77400281   182.51891390
 Q    212 148 146     1.657648937502   141.15543071     1.39476064
 Q    213 212 148     0.865390085453    21.56486432   179.66725195
 Q     57  56  48     2.423427325091   130.66306954    23.16271912
 Q    215  57  56     1.463215636877   115.68648548    53.95334423
 Q    216 215  57     0.811048703840    26.26680460   193.76317141
 Q    197 125 112     2.236693988904   149.68056305    92.34402491
 Q    218 197 125     1.568343074713    71.80413950     8.69383523
 Q    219 218 197     0.857787852560    24.77340050   322.26094446
 Q    208 206 155     3.504083332342   141.22835282   158.13795787
 Q    221 208 206     1.584077018330     9.99463064    13.30527629
 Q    221 208 206     0.837436564762    32.75306184     2.07952208
 Q    209 160 159     4.109635020291   135.80286199   172.43059167
 Q    224 209 160     1.583856054066    58.10251195   278.75475045
 Q    224 209 160     0.850058821494    75.42350663   296.17080587
 Q    129 128  48     2.378528957150   129.65400059    23.74825885
 Q    227 129 128     1.507713500636    75.70285393   216.19343558
 Q    228 227 129     0.834565755348    26.69156320    53.45712954
 Q    222 221 223     3.505738153371   112.63431322   345.27033655
 Q    230 222 221     1.551966494484    23.86520000    53.78687308
 Q    230 222 221     0.838212383588    46.33760167    41.51946745
 Q    219 218 197     2.627622499523   161.34052820   237.94827707
 Q    233 219 218     1.486304141150    60.49551152   287.96760540
 Q    233 219 218     0.823346828499    42.73697142   261.08044617
 Q    155 132 131     2.382351779230    80.14528743   300.20392180
 Q    236 155 132     1.540941270782   110.36952434   316.24096324
 Q    236 155 132     0.838868285251    93.02318773   299.26034851
 Q    182 120 119     2.440450778033   102.38801192    99.19739554
 Q    239 182 120     1.604431363443    68.76317370   324.02078239
 Q    239 182 120     0.862148479092    53.96021570   344.63427265
 Q    107  88  86     2.772038960765   114.55581847   116.24713204
 Q    242 107  88     1.528528704343    73.00594120   353.67134074
 Q    242 107  88     0.855862138431    49.16583628     8.46781971
 Q    170 131  46     3.024880162916   140.96478157   324.57125034
 Q    245 170 131     1.570127383367   133.08227961   345.98744278
 Q    245 170 131     0.847938677028   125.31767069    14.68566099
 Q     37  35  18     3.328603310700   119.64300447   107.77318205
 Q    248  37  35     1.583477186448   169.25772279   280.29043357
 Q    248  37  35     0.851116913238   151.75041042   236.06499658
 Q    188 143  74     2.451795260620   130.68527742     8.80386772
 Q    251 188 143     1.472446943017    68.85981909   246.03909251
 Q    251 188 143     0.818168686763    51.46178618   272.14973178
 Q     70  68  44     1.973220717507   151.50079046   218.02598262
 Q    254  70  68     1.542108945568    94.10450989   231.64851444
 Q    254  70  68     0.844334057112    82.92519967   207.94270321
 Q    243 242 107     3.398779192593   142.51857403   264.14006782
 Q    257 243 242     1.590062891838   122.36165877   343.88469901
 Q    258 257 243     0.850058821494    22.93456019     4.77380876
 Q    247 245 170     2.135485893187    94.16139306     2.77820178
 Q    260 247 245     1.562753979358   145.06871782   350.29965299
 Q    260 247 245     0.834805366538   164.96644153   316.62500416
 Q    134  79  77     4.739388146164   133.70750267    31.26848833
 Q    263 134  79     1.516871781002   124.15624190    22.63287625
 Q    263 134  79     0.833426661441    99.38784799    27.35668970
 Q    249 248 250     3.688116050235    85.33765003   107.65097142
 Q    266 249 248     1.591917083268    58.42076960    46.85095497
 Q    266 249 248     0.860987804792    69.63009921    69.16563171
 Q    227 129 128     2.514140012012   107.81364486    81.23490737
 Q    269 227 129     1.562241978696   101.18969018   167.60955308
 Q    270 269 227     0.859883713068    24.91765518   329.16651723
 Q    159 158 109     2.132979137263   137.00912416   111.13022266
 Q    272 159 158     1.522990479287    95.17129972   161.72808643
 Q    273 272 159     0.825893455598    26.02370239   256.40904605
 Q    213 212 148     4.192481365492   104.59235890    53.31731873
 Q    275 213 212     1.522497947453    45.50673089    79.05500367
 Q    276 275 213     0.830301150186    23.91537729    79.99771729
 Q     84  83  21     3.644214593023   130.61469644   170.70434937
 Q    278  84  83     1.544830087744    68.96512534    14.08700092
 Q    278  84  83     0.834625664595    79.12962200   350.01046406
 Q    201 200 123     2.581259382550   143.44335055   149.07941859
 Q    281 201 200     1.609223415191    69.21256323   146.18845070
 Q    281 201 200     0.878066056741    61.26640101   120.00797544
 Q    198 197 125     2.983035366870   160.82272173   249.44069675
 Q    284 198 197     1.525876797124    64.97708567    86.14012752
 Q    284 198 197     0.842021377401    46.37077003    65.42728245
 Q     68  44  24     2.801892217770   100.51491157   235.37977443
 Q    287  68  44     1.624222891108   144.11038340   345.16882362
 Q    287  68  44     0.855219270129   144.21646598   304.37641940
 Q     81  80  23     2.333859464492   157.55797606    89.34018692
 Q    290  81  80     1.519374871452    59.76844606   262.90001424
 Q    291 290  81     0.837496268648    25.55364450   318.11940485
 Q    279 278  84     2.361800160894   145.25979414    36.93302010
 Q    293 279 278     1.468264281388    61.96272720    81.47194007
 Q    293 279 278     0.811788149704    44.06349510   106.54215095
 Q    259 258 257     2.161804801549   108.31274985   220.08901694
 Q    296 259 258     1.534600925322   159.90742079   333.79848826
 Q    296 259 258     0.836420946653   154.60061001   262.69906866
 Q    156 155 132     2.507070003011   104.29909945   175.49528392
 Q    299 156 155     1.524106295506   103.46755130    17.08593866
 Q    300 299 156     0.808764489824    26.08387765   117.07538686
 Q    110  32  31     2.568131616565    57.73120829   122.14122126
 Q    302 110  32     1.579208662590    53.37111654   355.13932811
 Q    302 110  32     0.861684396981    35.63228154   331.45603831
 Q    282 281 201     3.442571713124    97.13193792   232.90223667
 Q    305 282 281     1.477497884939    38.60757931   258.31001102
 Q    305 282 281     0.810493676718    53.91945066   287.65605530
 Q    289 287  68     2.035485200143   105.18583603   346.70833509
 Q    308 289 287     1.590062891838   160.24147584   254.87544263
 Q    309 308 289     0.866314030823    24.25471436   183.36129428
 Q    125 112 110     2.498279407913   144.79392349   136.67688510
 Q    311 125 112     1.565279527752    68.12796079   307.43545733
 Q    311 125 112     0.836181798415    50.81129562   326.62941536
 Q    262 260 247     3.614374081359   120.50451947   285.53329836
 Q    314 262 260     1.564768353463     7.83211654    29.63246879
 Q    315 314 262     0.847584804017    23.91611094   112.68378164
 Q    120 119  91     2.639488586829   159.28895296   182.63392367
 Q    317 120 119     1.480371574977    95.77096850   187.50090510
 Q    317 120 119     0.814432317630    93.54712868   160.29486018
 Q    214 213 212     2.321938845017    92.76409005   257.30149814
 Q    320 214 213     1.648605471300   153.00862931   168.07248162
 Q    320 214 213     0.869137503506   148.75634461   124.35377100
 Q    111 110  32     4.079816172329   136.78313978   233.69768252
 Q    323 111 110     1.520657752422   143.66285204    81.49041061
 Q    323 111 110     0.835583628370   119.26881614    72.31548865
 Q    139 138 137     1.913870424036    86.09987836    88.83307240
 Q    326 139 138     1.548999677211   109.73598115   308.92439484
 Q    327 326 139     0.838927887247    23.23528357   166.36622268
 Q    304 302 110     1.920572831215   121.65860253   245.45162902
 Q    329 304 302     1.546964770122   148.37312312   265.39422975
 Q    329 304 302     0.842674314311   165.53298434   214.15455597
 Q    203 198 197     2.277059507347   162.77714755   226.90262475
 Q    332 203 198     1.526957759730    80.23033266   249.41159046
 Q    333 332 203     0.840832920383    25.81373537    63.51861168
 Q    184 183 182     2.793027031735   130.76295126   139.75430788
 Q    335 184 183     1.449310180741    51.61955605   314.75869699
 Q    335 184 183     0.793221280602    78.98248317   322.17282673
 Q    217 216 215     3.234285083291   115.12547055   184.42980670
 Q    338 217 216     1.495693818935    21.11851257    40.00400816
 Q    338 217 216     0.812773031049    46.90145934    24.90670000
 Q    233 219 218     2.188378395068   175.19221460   221.79298379
 Q    341 233 235     1.625884374733    93.05782726   138.90199131
 Q    342 341 233     0.858487041253    21.23835468     7.35765808
 Q    284 198 197     2.827472369449    78.27293886   189.74980231
 Q    344 284 198     1.392300254974   112.33458913   140.30196097
 Q    345 344 284     0.781152993977    29.79801600   267.66523482
 Q    169 167  99     2.039264573320   111.60149339   197.41252908
 Q    347 169 167     1.556984264532   133.84687770   235.55181526
 Q    347 169 167     0.846522297403   160.20721156   226.88763565
 Q    314 262 260     2.661090002236   107.54784584     2.72194992
 Q    350 314 262     1.568215546409    79.23735463   249.96729736
 Q    351 350 314     0.842140130857    22.74005753   148.14388682
 Q    341 233 235     2.790627169652    95.53652433    51.54622329
 Q    353 341 233     1.479222768889    43.33674639    44.24817401
 Q    353 341 233     0.830060238778    69.40533774    34.22724049
 Q    111 110  32     2.855888653292   149.58634213   344.25948504
 Q    356 111 110     1.605584005899   130.29230176   159.92815888
 Q    357 356 111     0.850235261560    20.03642424   307.62205051
 Q    295 293 279     2.028694161277    98.56251950   120.36795895
 Q    359 295 293     1.476245237080   173.50020881   243.99366522
 Q    360 359 295     0.813510909577    27.78261472   113.50453828
 Q    195 194 140     2.171543230056   105.21999383    57.65217047
 Q    362 195 194     1.519769719398    80.79731253   171.13720391
 Q    363 362 195     0.830782763423    24.58911143   328.25308167
 Q    183 182 120     2.130680642424   102.38758568   229.95286672
 Q    365 183 182     1.514298517466   106.24140751   238.07976713
 Q    365 183 182     0.824439203338   128.32019514   222.62675370
 Q     66  65  16     2.193513163854   151.58810527    71.88669533
 Q    368  66  65     1.470170058191   112.74460637    73.29636437
 Q    368  66  65     0.811233628494   105.16486990    45.84545341
 Q    234 233 219     2.253996450751   138.27864811   169.71628213
 Q    371 234 233     1.562337991601    80.80366379   219.03908194
 Q    372 371 234     0.842674314311    22.61642793   313.29026504
 Q    185  79  77     1.947434209415   128.84864139   316.68528733
 Q    374 185  79     1.654629867977    90.42319437   125.68815781
 Q    375 374 185     0.885042371867    21.24445864     4.56042578
 Q    125 112 110     1.703819239239    87.37012866     1.02903393
 Q    377 125 112     1.505456741325    89.91958566   108.86142727
 Q    378 377 125     0.817129120764    23.67735550   176.25642684
 Q    101  63  62     2.005617112013    56.93386985   143.12371334
 Q    380 101  63     1.460479373357   101.12734767    91.06256191
 Q    381 380 101     0.821035931004    27.88250356   358.35434650
 Q     95  86  50     1.896971270209   104.74465826   181.77266902
 Q    383  95  86     1.620894814601   135.70785791    56.50950122
 Q    384 383  95     0.863365507766    20.93999394   144.28694424
 Q     98  78  77     1.791256542207   114.67262995   332.71806499
 Q    386  98  78     1.640426773739   169.31742708    89.62458946
 Q    386  98  78     0.871492971859   169.11868406   285.21730703
 Q    328 327 326     2.101499464668   117.76904487   194.59872164
 Q     74   2   1     1.666433316998   113.67923717   210.77177683
 Q    390  74   2     0.871435597161   156.73413541   284.95414456
 Q    114 113 115     2.413524393910    83.18810053   272.64131246
 Q    392 114 113     1.485227255338   117.86281656   330.29284076
 Q    392 114 113     0.821340367935   143.21400340   330.10639752
 Q    237 236 155     2.519206224190   163.61005186   323.13244735
 Q    395 237 236     1.521183749585    70.30965859   167.71912682
 Q    396 395 237     0.823346828499    24.35527984    41.85399926
 Q    213 212 148     2.518312927338   109.15863034     9.13665199
 Q    398 213 212     1.635236985883   120.67030637   300.97842112
 Q    399 398 213     0.855628424025    21.47748804    56.56405178
 Q    345 344 284     2.562147536736   151.40973387    14.35287042
 Q    401 345 344     1.603932666916    59.73652661   161.42265473
 Q    402 401 345     0.848174510346    23.62454394   316.82316553
 Q    267 266 249     2.574101785089   168.49348427   316.20519269
 Q    404 267 268     1.577783255077    74.94100343   159.52835901
 Q    404 267 268     0.863828686720    58.42801415   180.23309096
 Q    274 273 272     2.031304999255   114.73642640   210.54756131
 Q    407 274 273     1.366565036872   151.74678394   172.87517109
 Q    408 407 274     0.776916983982    29.39717608   159.80005838
 Q    322 320 214     2.217092690890   136.42375980   306.08948856
 Q    410 322 320     1.669191421018   128.25959705     9.99886709
 Q    410 322 320     0.885945822271   145.87940244    26.12730944
 Q    400 399 398     2.691189328160    83.11589188   274.69921469
 Q    413 400 399     1.539967532125    70.26385398   257.13436804
 Q    414 413 400     0.841724420461    25.36171578   126.76105095
 Q    287  68  44     2.101737376553    96.56722223   127.49696711
 Q    416 287  68     1.631533021425   119.85295565   285.46767909
 Q    416 287  68     0.876641317758    98.66874665   298.14946168
 Q    415 414 413     2.079302767757   113.30770972   212.70262119
 Q    419 415 414     1.563649577111   120.31283678   148.28337475
 Q    420 419 415     0.837794724261    23.27574047   221.80388627
 Q    177 176 165     2.332659426492   115.04309816    86.10474545
 Q    422 177 176     1.614868415692    77.02148944   190.46619309
 Q    422 177 176     0.869482604771    64.82398937   168.04541076
 Q    367 365 183     1.824801359053   106.29422276   159.97022836
 Q    425 367 365     1.613009609395   152.51487173   118.14798964
 Q    425 367 365     0.872582374335   171.11906354   167.03001315
 Q    161 158 109     2.010497450881   126.91344585    42.63280776
 Q    428 161 158     1.566045976337    95.04726615   241.40636350
 Q    429 428 161     0.838391316749    24.26131292   289.20988357
 Q    206 155 132     2.968720263009    73.25780598   304.99577423
 Q    431 206 155     1.536391877094    66.26475327    33.38310580
 Q    432 431 206     0.842258867570    24.69423878   248.26680953
 Q    404 267 268     2.628935145644   110.79401440   324.80058435
 Q    434 404 267     1.560769041210    62.26721537   122.78445365
 Q    434 404 267     0.861278120005    48.37262387   149.00570274
 Q    300 299 156     2.045433939290   137.77188681   276.68277132
 Q    437 300 299     1.588458372133    90.30331355   355.24980146
 Q    438 437 300     0.845813218152    22.41831635    75.63099356
 Q    221 208 206     2.695366394389    73.20598303   132.96181290
 Q    440 221 208     1.533427533338   115.72034557    67.41798191
 Q    441 440 221     0.837018518314    25.41429468    96.73102841
 Q    114 113 115     2.578003103179   138.94238807   216.33921181
 Q    443 114 113     1.449689621954    53.39377085   355.94308712
 Q    443 114 113     0.795047168412    25.79511985   349.15094876
 Q    278  84  83     2.130187785149   110.32114389   149.23357486
 Q    446 278  84     1.595430976257    82.55614595   357.47088144
 Q    446 278  84     0.868619594529    72.41240654    19.85054434
 Q    113  47  29     2.274686791626    85.68403845   241.68593200
 Q    449 113  47     1.575372971712   160.85092335   182.38142873
 Q    450 449 113     0.850646812725    22.19391204   194.55651849
 Q    152 105 104     2.394201328209    44.21003783   283.72980966
 Q    452 152 105     1.581423409464    79.81362857   304.86912666
 Q    453 452 152     0.838927887247    23.66879467   310.06624159
 Q    121 120 119     2.034526972050    93.38335278   222.98670868
 Q    455 121 120     1.636031784532   151.40679961    34.84619424
 Q    455 121 120     0.880567998510   164.45436590    85.10385192
 Q    123 122  95     2.395287039167   138.15273592   173.75041359
 Q    458 123 122     1.600781059358   113.20807484   141.66188245
 Q    458 123 122     0.854458893101   129.89859572   156.66503821
 Q    111 110  32     1.984439467457    91.72847667    65.00920864
 Q    461 111 110     1.439374864307    81.83644684   187.15639913
 Q    461 111 110     0.777495980697    69.34660280   160.84088715
 Q    102 101  63     3.195887983018   136.17427820   200.88907505
 Q    464 102 101     1.525581856211   118.80090145   257.16817639
 Q    464 102 101     0.833906469576   130.52189824   285.22148481
 Q    244 242 107     1.933106308510   116.42951612    93.17775244
 Q    467 244 242     1.540129864654   150.27204816   195.90518430
 Q    468 467 244     0.827163828996    25.04056703   216.10847145
 Q     71   6   4     1.793348822734   128.94681454    92.19823322
 Q    470  71   6     1.522727815468   137.50485187   147.02605415
 Q    471 470  71     0.831504660239    25.62721705   179.14091565
 Q    393 392 114     2.769981949400   155.82344561   344.24184193
 Q    473 393 392     1.455815922430    89.54817438   190.18464924
 Q    474 473 393     0.823468275042    29.07975593    63.66907613
 Q    170 131  46     2.542085757798   138.53983766   211.72785940
 Q    476 170 131     1.492715646063    70.36807362    92.09047010
 Q    476 170 131     0.806101730553    67.93473409   119.18848399
 Q    358 357 356     2.099214138672   102.51292174   263.65719665
 Q    479 358 357     1.593298465448   154.93099085    93.88273120
 Q    480 479 358     0.864754300365    24.08101083   190.88293141
 Q    334 333 332     2.118726032313   100.73063515   139.77895523
 Q    482 334 333     1.527547053285   132.58610677   326.72919221
 Q    482 334 333     0.834805366538   149.99612613   354.00017219
 Q    316 315 314     1.882817038376    95.24918540   257.36824362
 Q    485 316 315     1.565694733976   152.35999017   184.87134936
 Q    485 316 315     0.847171765346   173.27659686   137.33681474
 Q     74   2   1     2.098022878808    71.79056340     8.82594560
 Q    488  74   2     1.560448653433   163.97251096   141.27313857
 Q    488  74   2     0.820487659871   164.77701275   239.31347287
 Q    437 300 299     1.995119044067    98.39648141   244.59955205
 Q    491 437 300     1.615456591803    88.61503666   297.10287524
 Q    491 437 300     0.850705589496    70.24756688   281.49740732
 Q    243 242 107     2.699648125219   156.31823839   134.59621328
 Q    494 243 242     1.550419298126    88.27768591    84.88832523
 Q    494 243 242     0.833666600027    64.59053573    81.75873816
 Q    400 399 398     2.014373351690    87.61247681   157.90563581
 Q    497 400 399     1.733926180666   144.69475655    31.07136347
 Q    497 400 399     0.892916569451   163.45544825    47.80748703
 Q    320 214 213     2.458393784567    94.57588612   262.95996894
 Q    500 320 214     1.405204611436   156.16424714   202.12112461
 Q    501 500 320     0.787591264553    27.70990183   277.38276190
 Q    136 134  79     2.048633691024    94.56596546   262.61758510
 Q    503 136 134     1.567482057314   134.11956260   280.63192851
 Q    504 503 136     0.852173691216    24.20836178   161.12078051
 Q    471 470  71     2.124758809842   134.65557394    33.01465980
 Q    506 471 470     1.470170058191    90.03484970   233.93701769
 Q    507 506 471     0.821279489577    28.32065430   328.39546535
 Q     80  23  12     2.135181491115   106.34406388   251.52106395
 Q    509  80  23     1.534503176927   144.41568049   320.51266692
 Q    509  80  23     0.842436941260   166.65699194   292.42806141
 Q    395 237 236     2.145833171521   162.59189173    17.95997093
 Q    512 395 237     1.444783720839    83.73170838   331.54095846
 Q    513 512 395     0.800499843848    28.18644719    31.71059100
 Q    294 293 279     2.308809216891   148.64584263   101.65063219
 Q    515 294 293     1.641219059114    71.00100645   100.54348223
 Q    515 294 293     0.866833317311    61.69732537   120.47594804
 Q     56  48  47     1.967434878211   129.23762214    99.07605096
 Q    518  56  48     1.472311108428   129.97553697   297.55973433
 Q    518  56  48     0.808455317256   147.58831761   265.46927366
 Q    209 160 159     2.452366204301    70.96268387   303.84249429
 Q    521 209 160     1.530784112800    98.60367157    21.42122875
 Q    522 521 209     0.819084855189    25.32957569   210.48886519
 Q    494 243 242     2.250444400557   127.10786776   298.54773551
 Q    524 494 243     1.569362928070    63.43590801   225.07166713
 Q    525 524 494     0.849176071260    23.50369503    67.03181122
 Q    447 446 278     2.158610664293   155.17986441   296.95938775
 Q    527 447 446     1.529346265566    67.80284680   148.88165278
 Q    527 447 446     0.825651258099    73.14390114   123.61730772
 Q    289 287  68     2.121933080943   119.24964567   229.23495114
 Q    530 289 287     1.505124579561   154.70272823    75.07086339
 Q    531 530 289     0.842258867570    27.38895713   165.93965486
 Q    158 109 108     2.155017401322    98.03796226   112.64861459
 Q    533 158 109     1.666913315083    68.47523818   284.85360393
 Q    533 158 109     0.878009111570    55.41586486   266.82867072
 Q    149 137 134     2.363450866847    94.25213244   354.53904589
 Q    536 149 137     1.478850905264    74.27616560   318.29614288
 Q    536 149 137     0.824984848346    58.80875445   343.32563542
 Q    436 434 404     1.909685838037   107.67935418   103.33084814
 Q    539 436 434     1.551934276959   127.19382151   216.51739440
 Q    540 539 436     0.837257427557    25.34498935   194.21659826
 Q    252 251 188     2.339423005786   143.56641878   275.43992063
 Q    542 252 251     1.547934107125    72.20508572   240.49230163
 Q    543 542 252     0.834925146345    22.39903640   307.88581249
 Q    290  81  80     2.458027664612   153.27565432    23.24911225
 Q    545 290  81     1.464035518695    65.60374211    75.14144372
 Q    546 545 290     0.816394512475    27.51893609   308.14838227
 Q    270 269 227     2.515432368401   135.36141641   113.05595158
 Q    548 270 269     1.397175722663    72.90861391    34.07432625
 Q    549 548 270     0.793599395161    28.63297137    27.74267828
 Q     57  56  48     2.416774710228   135.39335221   276.55592438
 Q    551  57  56     1.559166443969    86.61333636   174.04028863
 Q    551  57  56     0.840773453434    64.02988289   169.09073376
 Q    128  48  47     2.157336320558    62.61041200   148.77222545
 Q    554 128  48     1.584960567333    60.30999902    65.19358029
 Q    555 554 128     0.846167832052    22.46136917   273.53666463
 Q    124 123 122     1.882073324820    87.25369927   119.76965251
 Q    557 124 123     1.546964770122   149.48316585   139.66801938
 Q    558 557 124     0.834625664595    24.63706342   190.59626404
 Q    106 104 105     1.781263596439   109.82667219   201.65509720
 Q    560 106 104     1.498866238195   136.39225274   154.27092234
 Q    560 106 104     0.814063879557   156.60980849   180.57516578
 Q    118 116 112     2.044040117023    93.98822183    77.98304706
 Q    563 118 116     1.595054857991   171.74804632   283.43062496
 Q    564 563 118     0.870000000000    23.83961064   262.90099641
 Q    375 374 185     2.153926646848   156.35297316   179.35966217
 Q    566 375 374     1.616106432139    84.62957129    37.19503775
 Q    566 375 374     0.868849814410    66.60460217    51.74347012
 Q    314 262 260     2.303453928343   122.79086649   249.81100364
 Q    569 314 262     1.558236182355    77.47665340   168.72775841
 Q    570 569 314     0.831865373723    23.49251084   336.58426257
 Q    453 452 152     1.745336643745   159.56981453    72.48852249
 Q    572 453 452     1.615735126808   103.83421425    77.85923429
 Q    573 572 453     0.883232698670    23.85084674   309.74449056
 Q    520 518  56     1.960510137694    99.30953846   316.68178467
 Q    575 520 518     1.571655178466   134.96398722    17.64337545
 Q    575 520 518     0.836540495135   155.89228806     7.18155577
 Q    412 410 322     2.184032966784   105.55873555   122.55854175
 Q    578 412 410     1.527285173109   150.78047163   133.92789631
 Q    579 578 412     0.836480723030    25.86148977   179.08573575
 Q     77  22  20     2.079807683417   120.08912197    10.33960654
 Q    581  77  22     1.533883959105   155.21812396    45.63762457
 Q    581  77  22     0.829939756850   168.93037414   128.17531079
 Q    583 581 582     2.095399723203   112.68885662   120.13636434
 Q    584 583 581     1.626130376077   157.82203596   304.41627576
 Q    584 583 581     0.868389313615   149.50372243   256.97353776
 Q    379 378 377     2.253730241178   122.34575615   136.16041250
 Q    587 379 378     1.512415286884   156.16629817    82.71191612
 Q    588 587 379     0.829759001156    25.88862727   191.14727986
 Q    164  38  17     2.268237201000    94.21179858   177.87564989
 Q    590 164  38     1.544635879423   120.57382662    62.92588087
 Q    591 590 164     0.844274836768    24.61395620   149.57599223
 Q    218 197 125     2.418925381239   115.87091887   155.30145325
 Q    593 218 197     1.601374409687    54.39480744    92.95567724
 Q    594 593 218     0.861684396981    23.12567045    23.66953273
 Q    327 326 139     2.037498466257    92.24623386    59.04291939
 Q    596 327 326     1.562945936365   154.68944182    48.79002789
 Q    597 596 327     0.870057469366    26.70502310   257.77485293
 Q    223 221 208     2.090621917038    92.63538604    94.35557817
 Q    599 223 221     1.493485855306   145.71177394   231.76647258
 Q    599 223 221     0.823043133742   141.68158967   277.72240562
 Q    370 368  66     2.091626161626   110.42679988   306.35581408
 Q    602 370 368     1.524762276553   143.83091091   139.19145253
 Q    603 602 370     0.841189633793    25.38236194   194.94177814
 Q    103 101  63     1.927744796388   104.56110460    69.89605158
 Q    605 103 101     1.551418705572   129.14724210   277.72922235
 Q    606 605 103     0.840297566342    26.05167335   217.16814409
 Q    275 213 212     2.372087688092   138.43296632   313.66447806
 Q    608 275 213     1.484755872189    85.31934347   346.58550374
 Q    609 608 275     0.825166649835    27.30082479    21.70567072
 Q    443 114 113     2.068090907093   121.13991174   297.26095179
 Q    611 443 114     1.512911101156   103.88991608   211.40885134
 Q    611 443 114     0.827586853448    89.02578830   190.53430836
 Q    226 224 209     2.061480050837   137.28799031   130.74890447
 Q    614 226 224     1.607793519081   148.55232031   213.68138713
 Q    614 226 224     0.849823511089   166.50150778   245.97746349

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.037401726388     0.00000000     0.00000000
 H      1   2   0     2.057025705738   108.28455807     0.00000000
 C      1   2   3     2.954446452433   109.59141783   237.63525355
 H      4   1   2     2.113369542208   110.93369794   197.83922493
 H      4   1   2     2.103970532582   104.30865024   311.42838666
 C      4   1   2     2.873129571253   117.47316551    76.28863388
 H      7   4   1     1.983402392639   115.28563489    41.51124080
 H      7   4   1     2.164293367007   107.79629410   280.65854353
 C      7   4   1     2.876173108668   116.40255810   168.61227459
 H     10   7   4     2.078097383830   110.25351972   289.43889299
 H     10   7   4     2.106430176880   109.68938537   175.05197974
 O     10   7   4     2.769980137262   114.67034014    55.12309705
 H     13  10   7     1.948160089549   107.54742021    54.22053519
 O      1   2   3     2.710884427252   104.59000199   117.37190415
 H     15   1   2     1.815514490967   105.47806109   268.94610952
 O     13  10   7     5.684338930547    93.85711846   185.22803915
 H     17  13  10     1.734435077798    94.04606005   198.78847939
 H     17  13  10     1.853955212223    10.87347151     6.90420682
 O      6   4   1     5.576389387281   167.12109009    54.40781129
 H     20   6   4     1.833423942756   142.55742226   116.15999833
 H     20   6   4     1.868919083525   105.67507621   273.06062862
 O     12  10   7     4.933814014839   130.41295879   287.35966761
 H     23  12  10     1.822875709798    97.49930427    23.19360177
 H     23  12  10     1.791755371205   115.76872763   278.40857080
 O     15   1   2     5.181331325753   132.00829975    57.62110929
 H     26  15   1     2.007116904903     6.29648829    51.10436630
 H     26  15   1     1.790658856090   103.18234976   191.80399984
 O      5   4   1     5.355998612463   165.38224279   263.78118565
 H     29   5   4     1.880158798114    58.43100446    50.48295691
 H     29   5   4     1.832352363091    81.22613662   164.84094976
 O     31  29   5     5.172605375074   126.60934380   253.06947115
 H     32  31  29     1.792552415448   111.25331840    55.67327659
 H     32  31  29     1.728247276847    64.14725110   158.25322873
 O     18  17  13     3.394886556738   161.36257326   325.12605281
 H     35  18  17     1.867676673422   122.96823767   339.72392477
 H     35  18  17     1.885469455958   129.20491406   121.09166973
 O     17  13  10     5.922656154028   113.56479001   314.39578080
 H     38  17  13     1.836926560146    11.32944391     6.61036639
 H     38  17  13     1.888402862320   107.79962823    67.47783178
 O     30  29   5     3.957341006587   166.04068036   112.37277936
 H     41  30  29     1.852895506385    87.55487028    67.64935666
 H     41  30  29     1.828450415811    93.98745074   320.73607872
 O     24  23  12     3.436081291847   171.19460300    98.91139241
 H     44  24  23     1.879683902601   160.05013885   224.55620360
 H     44  24  23     1.858668379983    98.52448536    44.65070166
 O     29   5   4     5.688483728860   126.78882350   252.83585636
 H     47  29   5     1.758359450411   123.00950026   207.90314731
 H     47  29   5     1.862794601037    51.23050075   279.89514682
 O     41  30  29     5.283161937876   115.67051999   160.50876205
 H     50  41  30     1.857995802295   100.91522257   156.58366231
 H     50  41  30     1.829524280906    11.29940457    76.98133404
 O     34  32  31     3.696383538749   174.75288179   243.77227999
 H     53  34  32     1.788164275658   142.20957018    28.49618002
 H     53  34  32     1.907874842081   104.66316426   175.61397557
 O     48  47  29     5.204471824536    96.54504356   330.75167524
 H     56  48  47     1.820523358187    89.27223857   260.71366324
 H     56  48  47     1.790160218099    59.25392667    12.99990894
 O     11  10   7     5.069681254202   148.56534252   182.18803313
 H     59  11  10     1.863944474357    84.81800620   337.63831739
 H     59  11  10     1.900842820064    86.57959628   227.11218112
 O     55  53  34     3.916842063488   141.32469941   312.97824409
 H     62  55  53     1.705890018557    98.42689564   138.12987628
 H     62  55  53     1.899527292718    96.28820384   247.24483612
 O     16  15   1     3.770986261429   167.80615396    28.39392140
 H     65  16  15     1.867389846011    89.75593190   129.05835427
 H     65  16  15     1.878448612386   104.07803866   230.80578076
 O     44  24  23     5.460131408120    79.44141539   162.17734438
 H     68  44  24     1.769695986121    11.15842886   265.80886989
 H     68  44  24     1.805257264867   108.95958145   330.78149170
 O      6   4   1     4.918699759928   131.69972842   226.68038146
 H     71   6   4     1.756225703217    72.16198168   296.43070464
 H     71   6   4     1.825714090833    69.04114527   178.03413939
 O      2   1   3     6.048954023720   160.02012117    20.81518848
 H     74   2   1     1.768686749663    69.06246138   112.20364931
 H     74   2   1     1.830012193090    41.95621155   269.54278434
 O     22  20   6     3.304968394861   171.02918940    59.66560226
 H     77  22  20     1.817775100526   102.99508459   272.97715557
 H     77  22  20     1.825714090833   129.64238030   134.04406951
 O     23  12  10     5.174296530357    64.08691691   137.15726941
 H     80  23  12     1.917490125429    98.05682748   150.67773327
 H     80  23  12     1.845073476099    20.01211068    62.46502413
 O     21  20   6     3.558159110060   148.63825429   314.27180568
 H     83  21  20     1.848167616793   121.87387115   231.16906994
 H     83  21  20     1.890670760890   103.36012445   348.03064161
 O     50  41  30     5.132476697980   123.99137886     7.91986920
 H     86  50  41     1.742856210638   110.51623267    89.14963526
 H     86  50  41     1.848264225225    12.92457916   164.98751223
 O     76  74   2     3.816404740458   165.73076661   153.17955361
 H     89  76  74     1.910306567461   145.12060490   250.48652555
 H     89  76  74     1.905721113874   103.59705412    82.21123375
 O     45  44  24     3.577676310413   163.22216689    18.18160370
 H     92  45  44     1.790858272412   115.73687088   339.24714898
 H     92  45  44     1.731137669725   101.73702332   223.97461880
 O     86  50  41     5.271489194156    92.85826285   323.06078768
 H     95  86  50     1.901312430669   112.35732153    72.76101616
 H     95  86  50     1.831670122353    10.09401067   354.85333059
 O     78  77  22     5.528183786369   100.94529814   267.90816895
 H     98  78  77     1.835857024941    45.69701490   192.74869990
 H     98  78  77     1.833813452840    73.89895110    72.97257441
 Q     63  62  55     5.135502440814   145.67515695    56.51605727
 Q    101  63  62     2.980799637885    96.43997129   346.90014904
 Q    101  63  62     1.587707367728   116.59856577     1.06262794
 Q     83  21  20     3.661633927835   101.73770139   129.64912901
 Q    104  83  21     2.936624683778   155.59712500    44.31596692
 Q    104  83  21     1.601145672284   168.37895011   329.89186283
 Q     88  86  87     6.654707540571    84.04052217   227.57108023
 Q    107  88  86     2.837485301480    17.06768947   317.97456098
 Q    108 107  88     1.567675616158    25.66990189   198.65410732
 Q     32  31  29     7.278267386639   148.54500253   199.17512732
 Q    110  32  31     3.037113849783   121.16546148   327.75043272
 Q    110  32  31     1.628457173507   124.10504380   300.38054025
 Q     47  29   5     3.530299755782   118.75623877    13.90591779
 Q    113  47  29     2.872197231375   165.18358025    77.42080678
 Q    113  47  29     1.591638593574   166.43862789   303.25754636
 Q    112 110  32     4.263793393448    95.49828822   328.21201148
 Q    116 112 110     2.995439461968   102.00495577    84.34618267
 Q    116 112 110     1.555211313779   115.01502879   104.46239934
 Q     91  89  76     4.106101378352   160.05371026    70.63999125
 Q    119  91  89     2.996571806840   105.67990842   165.21500754
 Q    120 119  91     1.627360347644    23.25682481   343.25445696
 Q     95  86  50     3.806754681727   119.35567891   307.00986399
 Q    122  95  86     2.984271880612   152.37588939   359.43795177
 Q    123 122  95     1.615688216691    24.25634317   124.85022904
 Q    112 110  32     6.898742836561    95.77957638   233.57493362
 Q    125 112 110     2.954567320821    18.76420228   293.31091199
 Q    125 112 110     1.628018531836    43.72870273   280.70915584
 Q     48  47  29     5.026600473393   127.09503687    49.86850554
 Q    128  48  47     3.051483512268   137.78937363   228.83804020
 Q    128  48  47     1.634039533407   158.22192970   244.99170635
 Q     46  44  24     9.843024551628   131.86887075    85.92291652
 Q    131  46  44     3.026631061430   112.36704774   264.89647614
 Q    131  46  44     1.621644894484   131.79558909   249.46725612
 Q     79  77  22     8.612923114437   128.26818887   341.65711966
 Q    134  79  77     2.878717269368    36.73020593   178.05347922
 Q    134  79  77     1.568927980770    48.86653492   144.07393797
 Q    134  79  77     7.770750553479    86.35349921   293.77877266
 Q    137 134  79     2.939359509357    40.51879277   335.89474579
 Q    138 137 134     1.614250918921    24.61029967    76.01788947
 Q     65  16  15     6.361925182729   153.93240458    57.20194717
 Q    140  65  16     3.034702484695    16.45696968   122.01355189
 Q    141 140  65     1.622745583469    24.01964507   139.99640431
 Q     74   2   1    12.554666895013   114.03097068   355.80969959
 Q    143  74   2     2.798709285834    85.72651098   327.09946801
 Q    143  74   2     1.514730726346   107.21881254   343.03944039
 Q     89  76  74     6.268110776756    92.32796969   330.12556608
 Q    146  89  76     2.837107716884    75.71678550   313.74515392
 Q    146  89  76     1.591302011906   101.94076451   304.88003116
 Q    137 134  79     6.961941894002   130.76186819   297.86197225
 Q    149 137 134     2.916001121581   117.50477622   251.97768695
 Q    149 137 134     1.621424667024   110.03592079   224.64631555
 Q    105 104  83     8.254123875668   141.43092800   212.85427743
 Q    152 105 104     2.850230771850    81.72125090    69.44465793
 Q    153 152 105     1.540909155735    23.95901357   231.76674344
 Q    132 131  46     8.047571304265   110.21823771    61.84633983
 Q    155 132 131     2.983493970681    95.78760493    75.36853401
 Q    155 132 131     1.596119566949    75.50329798    67.83024934
 Q    109 108 107     5.639684946252   105.93454023   264.79199244
 Q    158 109 108     2.944215149091    34.97477693   243.87848581
 Q    159 158 109     1.614472124940    25.75955328   173.11177721
 Q    158 109 108     7.458148402781   152.59906227    20.26275075
 Q    161 158 109     3.028577239572    17.90273159    89.34213278
 Q    161 158 109     1.619110470173    20.63791633   166.41110019
 Q     38  17  13     3.399721831245   105.63693480   181.69001832
 Q    164  38  17     2.910055534162   125.59923748   278.49819014
 Q    164  38  17     1.592984209083   148.27852873   292.22299918
 Q     99  98  78     5.800505056414   102.52121890   116.50770289
 Q    167  99  98     3.016348629292   101.38428513   345.53287083
 Q    167  99  98     1.644930346656   115.14958715   323.94239468
 Q    131  46  44     6.827327106606    54.50699865   202.21166007
 Q    170 131  46     2.900467996733    39.75354480   108.61844897
 Q    170 131  46     1.597349630903    38.45165798    68.54078497
 Q    115 113 114     3.804361809300   108.08261090   208.53225489
 Q    173 115 113     2.830428750149   151.28441442   102.70202298
 Q    174 173 115     1.555670484535    27.58110974   193.22365733
 Q    165 164  38     3.764778404395   114.04636547   325.53163830
 Q    176 165 164     3.030522167894    74.34926810   231.29759388
 Q    177 176 165     1.657258575108    25.55665180   286.40824850
 Q    178 177 176     8.700336882178   111.10698319   219.84749277
 Q    179 178 177     2.760617597629   154.18683378   243.87285251
 Q    180 179 178     1.489530999435    27.01973431   214.37416532
 Q    120 119  91     7.231135265675    87.81824422    89.17517753
 Q    182 120 119     2.969276348856    86.42990174   331.43643344
 Q    183 182 120     1.597349630903    23.05345264   271.52882449
 Q     79  77  22     4.523990156118   150.77052935   183.55526120
 Q    185  79  77     3.208029274113    67.35428542   214.56198685
 Q    186 185  79     1.679837924724    19.67072991   307.44578971
 Q    143  74   2     4.675917206211    53.17528727   175.47585009
 Q    188 143  74     3.034996656183    72.54992993   135.79424841
 Q    189 188 143     1.632946457137    22.58360959    26.73116731
 Q     42  41  30     5.802936353424   112.26880621   165.73098419
 Q    191  42  41     3.123826474019    67.72058621   281.79995846
 Q    191  42  41     1.664461510320    87.25992224   273.24975909
 Q    140  65  16     8.041467503730   169.32913474   117.95973212
 Q    194 140 142     2.960785372386    50.79862077   202.04522147
 Q    195 194 140     1.597908437857    24.30598679   295.61398326
 Q    125 112 110     8.151753746934   104.16704484    81.48248425
 Q    197 125 112     2.958975638080    75.47281587   281.83701724
 Q    198 197 125     1.605600113141    22.95987821    11.18411122
 Q    123 122  95     4.775439268149   126.12963719   290.69616696
 Q    200 123 122     2.991562409297    65.01709654   127.12418342
 Q    201 200 123     1.572565552337    22.73690305     3.76036316
 Q    198 197 125     6.630246266027   110.46135365   174.59563814
 Q    203 198 197     3.076483432133    74.32983636   326.73236150
 Q    203 198 197     1.663173725594    62.28127607   347.14188317
 Q    155 132 131     5.556791028602   102.11334044   247.27789215
 Q    206 155 132     2.952330454620    90.73835474   212.00927443
 Q    206 155 132     1.614803877152   115.20329877   208.58783522
 Q    160 159 158     6.509084792275   122.32388745   205.48092800
 Q    209 160 159     2.958734256537    14.06036654    83.77298312
 Q    210 209 160     1.606822919511    24.61724826   190.98313623
 Q    148 146  89     3.231265919303   121.77400281   182.51891390
 Q    212 148 146     3.132502518063   141.15543071     1.39476064
 Q    213 212 148     1.635350260516    21.56486432   179.66725195
 Q     57  56  48     4.579613949884   130.66306954    23.16271912
 Q    215  57  56     2.765076828568   115.68648548    53.95334423
 Q    216 215  57     1.532659931529    26.26680460   193.76317141
 Q    197 125 112     4.226739084417   149.68056305    92.34402491
 Q    218 197 125     2.963738895239    71.80413950     8.69383523
 Q    219 218 197     1.620984122343    24.77340050   322.26094446
 Q    208 206 155     6.621757848565   141.22835282   158.13795787
 Q    221 208 206     2.993471739682     9.99463064    13.30527629
 Q    221 208 206     1.582525761932    32.75306184     2.07952208
 Q    209 160 159     7.766084698721   135.80286199   172.43059167
 Q    224 209 160     2.993054177737    58.10251195   278.75475045
 Q    224 209 160     1.606378370348    75.42350663   296.17080587
 Q    129 128  48     4.494768330614   129.65400059    23.74825885
 Q    227 129 128     2.849165604618    75.70285393   216.19343558
 Q    228 227 129     1.577100718357    26.69156320    53.45712954
 Q    222 221 223     6.624885007110   112.63431322   345.27033655
 Q    230 222 221     2.932791643596    23.86520000    53.78687308
 Q    230 222 221     1.583991847042    46.33760167    41.51946745
 Q    219 218 197     4.965486907428   161.34052820   237.94827707
 Q    233 219 218     2.808707778487    60.49551152   287.96760540
 Q    233 219 218     1.555900019096    42.73697142   261.08044617
 Q    155 132 131     4.501992417405    80.14528743   300.20392180
 Q    236 155 132     2.911956990235   110.36952434   316.24096324
 Q    236 155 132     1.585231321557    93.02318773   299.26034851
 Q    182 120 119     4.611783613797   102.38801192    99.19739554
 Q    239 182 120     3.031935877581    68.76317370   324.02078239
 Q    239 182 120     1.629224512260    53.96021570   344.63427265
 Q    107  88  86     5.238394468406   114.55581847   116.24713204
 Q    242 107  88     2.888500639045    73.00594120   353.67134074
 Q    242 107  88     1.617345050027    49.16583628     8.46781971
 Q    170 131  46     5.716195095841   140.96478157   324.57125034
 Q    245 170 131     2.967110749935   133.08227961   345.98744278
 Q    245 170 131     1.602371877942   125.31767069    14.68566099
 Q     37  35  18     6.290148665686   119.64300447   107.77318205
 Q    248  37  35     2.992338221698   169.25772279   280.29043357
 Q    248  37  35     1.608377873968   151.75041042   236.06499658
 Q    188 143  74     4.633221579018   130.68527742     8.80386772
 Q    251 188 143     2.782521469032    68.85981909   246.03909251
 Q    251 188 143     1.546114749333    51.46178618   272.14973178
 Q     70  68  44     3.728846757868   151.50079046   218.02598262
 Q    254  70  68     2.914163575793    94.10450989   231.64851444
 Q    254  70  68     1.595560133485    82.92519967   207.94270321
 Q    243 242 107     6.422761863670   142.51857403   264.14006782
 Q    257 243 242     3.004783401285   122.36165877   343.88469901
 Q    258 257 243     1.606378370348    22.93456019     4.77380876
 Q    247 245 170     4.035483500975    94.16139306     2.77820178
 Q    260 247 245     2.953177035683   145.06871782   350.29965299
 Q    260 247 245     1.577553517884   164.96644153   316.62500416
 Q    134  79  77     8.956145638603   133.70750267    31.26848833
 Q    263 134  79     2.866472246367   124.15624190    22.63287625
 Q    263 134  79     1.574948142831    99.38784799    27.35668970
 Q    249 248 250     6.969529285063    85.33765003   107.65097142
 Q    266 249 248     3.008287315287    58.42076960    46.85095497
 Q    266 249 248     1.627031155702    69.63009921    69.16563171
 Q    227 129 128     4.751036085036   107.81364486    81.23490737
 Q    269 227 129     2.952209494651   101.18969018   167.60955308
 Q    270 269 227     1.624944724718    24.91765518   329.16651723
 Q    159 158 109     4.030746418795   137.00912416   111.13022266
 Q    272 159 158     2.878034910423    95.17129972   161.72808643
 Q    273 272 159     1.560712446879    26.02370239   256.40904605
 Q    213 212 148     7.922641602349   104.59235890    53.31731873
 Q    275 213 212     2.877104160144    45.50673089    79.05500367
 Q    276 275 213     1.569041782531    23.91537729    79.99771729
 Q     84  83  21     6.886567554052   130.61469644   170.70434937
 Q    278  84  83     2.919305789278    68.96512534    14.08700092
 Q    278  84  83     1.577213930426    79.12962200   350.01046406
 Q    201 200 123     4.877873313633   143.44335055   149.07941859
 Q    281 201 200     3.040991543005    69.21256323   146.18845070
 Q    281 201 200     1.659304374732    61.26640101   120.00797544
 Q    198 197 125     5.637119891186   160.82272173   249.44069675
 Q    284 198 197     2.883489260668    64.97708567    86.14012752
 Q    284 198 197     1.591189802195    46.37077003    65.42728245
 Q     68  44  24     5.294808948351   100.51491157   235.37977443
 Q    287  68  44     3.069336444640   144.11038340   345.16882362
 Q    287  68  44     1.616130204996   144.21646598   304.37641940
 Q     81  80  23     4.410355222950   157.55797606    89.34018692
 Q    290  81  80     2.871202401806    59.76844606   262.90001424
 Q    291 290  81     1.582638585926    25.55364450   318.11940485
 Q    279 278  84     4.463155487141   145.25979414    36.93302010
 Q    293 279 278     2.774617384042    61.96272720    81.47194007
 Q    293 279 278     1.534057281703    44.06349510   106.54215095
 Q    259 258 257     4.085219029923   108.31274985   220.08901694
 Q    296 259 258     2.899975473721   159.90742079   333.79848826
 Q    296 259 258     1.580606521849   154.60061001   262.69906866
 Q    156 155 132     4.737675704261   104.29909945   175.49528392
 Q    299 156 155     2.880143497491   103.46755130    17.08593866
 Q    300 299 156     1.528343392608    26.08387765   117.07538686
 Q    110  32  31     4.853065431172    57.73120829   122.14122126
 Q    302 110  32     2.984271880612    53.37111654   355.13932811
 Q    302 110  32     1.628347524167    35.63228154   331.45603831
 Q    282 281 201     6.505517734188    97.13193792   232.90223667
 Q    305 282 281     2.792066365983    38.60757931   258.31001102
 Q    305 282 281     1.531611082272    53.91945066   287.65605530
 Q    289 287  68     3.846509577920   105.18583603   346.70833509
 Q    308 289 287     3.004783401285   160.24147584   254.87544263
 Q    309 308 289     1.637096264228    24.25471436   183.36129428
 Q    125 112 110     4.721063886970   144.79392349   136.67688510
 Q    311 125 112     2.957949630485    68.12796079   307.43545733
 Q    311 125 112     1.580154597173    50.81129562   326.62941536
 Q    262 260 247     6.830177159312   120.50451947   285.53329836
 Q    314 262 260     2.956983651072     7.83211654    29.63246879
 Q    315 314 262     1.601703154865    23.91611094   112.68378164
 Q    120 119  91     4.987910562717   159.28895296   182.63392367
 Q    317 120 119     2.797496853148    95.77096850   187.50090510
 Q    317 120 119     1.539054034935    93.54712868   160.29486018
 Q    214 213 212     4.387828516796    92.76409005   257.30149814
 Q    320 214 213     3.115412843641   153.00862931   168.07248162
 Q    320 214 213     1.642431854346   148.75634461   124.35377100
 Q    111 110  32     7.709735242445   136.78313978   233.69768252
 Q    323 111 110     2.873626695501   143.66285204    81.49041061
 Q    323 111 110     1.579024219608   119.26881614    72.31548865
 Q    139 138 137     3.616690957240    86.09987836    88.83307240
 Q    326 139 138     2.927185171461   109.73598115   308.92439484
 Q    327 326 139     1.585343953005    23.23528357   166.36622268
 Q    304 302 110     3.629356671246   121.65860253   245.45162902
 Q    329 304 302     2.923339754356   148.37312312   265.39422975
 Q    329 304 302     1.592423674138   165.53298434   214.15455597
 Q    203 198 197     4.303018859528   162.77714755   226.90262475
 Q    332 203 198     2.885531983956    80.23033266   249.41159046
 Q    333 332 203     1.588943943909    25.81373537    63.51861168
 Q    184 183 182     5.278056174617   130.76295126   139.75430788
 Q    335 184 183     2.738799324705    51.61955605   314.75869699
 Q    335 184 183     1.498970983936    78.98248317   322.17282673
 Q    217 216 215     6.111913046447   115.12547055   184.42980670
 Q    338 217 216     2.826451697986    21.11851257    40.00400816
 Q    338 217 216     1.535918437719    46.90145934    24.90670000
 Q    233 219 218     4.135435844068   175.19221460   221.79298379
 Q    341 233 235     3.072476193667    93.05782726   138.90199131
 Q    342 341 233     1.622305397489    21.23835468     7.35765808
 Q    284 198 197     5.343148429489    78.27293886   189.74980231
 Q    344 284 198     2.631066178089   112.33458913   140.30196097
 Q    345 344 284     1.476165227310    29.79801600   267.66523482
 Q    169 167  99     3.853651558184   111.60149339   197.41252908
 Q    347 169 167     2.942273854790   133.84687770   235.55181526
 Q    347 169 167     1.599695308349   160.20721156   226.88763565
 Q    314 262 260     5.028731321942   107.54784584     2.72194992
 Q    350 314 262     2.963497901671    79.23735463   249.96729736
 Q    351 350 314     1.591414213705    22.74005753   148.14388682
 Q    341 233 235     5.273521092522    95.53652433    51.54622329
 Q    353 341 233     2.795325924261    43.33674639    44.24817401
 Q    353 341 233     1.568586525947    69.40533774    34.22724049
 Q    111 110  32     5.396847423694   149.58634213   344.25948504
 Q    356 111 110     3.034114056154   130.29230176   159.92815888
 Q    357 356 111     1.606711793751    20.03642424   307.62205051
 Q    295 293 279     3.833676374299    98.56251950   120.36795895
 Q    359 295 293     2.789699204586   173.50020881   243.99366522
 Q    360 359 295     1.537312826057    27.78261472   113.50453828
 Q    195 194 140     4.103621992776   105.21999383    57.65217047
 Q    362 195 194     2.871948556289    80.79731253   171.13720391
 Q    363 362 195     1.569951899651    24.58911143   328.25308167
 Q    183 182 120     4.026402893029   102.38758568   229.95286672
 Q    365 183 182     2.861609483014   106.24140751   238.07976713
 Q    365 183 182     1.557964308376   128.32019514   222.62675370
 Q     66  65  16     4.145139150835   151.58810527    71.88669533
 Q    368  66  65     2.778218780271   112.74460637    73.29636437
 Q    368  66  65     1.533009388481   105.16486990    45.84545341
 Q    234 233 219     4.259435998751   138.27864811   169.71628213
 Q    371 234 233     2.952390932747    80.80366379   219.03908194
 Q    372 371 234     1.592423674138    22.61642793   313.29026504
 Q    185  79  77     3.680117319624   128.84864139   316.68528733
 Q    374 185  79     3.126797303482    90.42319437   125.68815781
 Q    375 374 185     1.672487699745    21.24445864     4.56042578
 Q    125 112 110     3.219751743867    87.37012866     1.02903393
 Q    377 125 112     2.844900947569    89.91958566   108.86142727
 Q    378 377 125     1.544150254295    23.67735550   176.25642684
 Q    101  63  62     3.790067071211    56.93386985   143.12371334
 Q    380 101  63     2.759906039885   101.12734767    91.06256191
 Q    381 380 101     1.551533055707    27.88250356   358.35434650
 Q     95  86  50     3.584756184613   104.74465826   181.77266902
 Q    383  95  86     3.063047291489   135.70785791    56.50950122
 Q    384 383  95     1.631524363152    20.93999394   144.28694424
 Q     98  78  77     3.384984300366   114.67262995   332.71806499
 Q    386  98  78     3.099957345119   169.31742708    89.62458946
 Q    386  98  78     1.646883044451   169.11868406   285.21730703
 Q    328 327 326     3.971258458805   117.76904487   194.59872164
 Q     74   2   1     3.149102589568   113.67923717   210.77177683
 Q    390  74   2     1.646774621985   156.73413541   284.95414456
 Q    114 113 115     4.560900122029    83.18810053   272.64131246
 Q    392 114 113     2.806672759225   117.86281656   330.29284076
 Q    392 114 113     1.552108358132   143.21400340   330.10639752
 Q    237 236 155     4.760609838590   163.61005186   323.13244735
 Q    395 237 236     2.874620686086    70.30965859   167.71912682
 Q    396 395 237     1.555900019096    24.35527984    41.85399926
 Q    213 212 148     4.758921752183   109.15863034     9.13665199
 Q    398 213 212     3.090150067378   120.67030637   300.97842112
 Q    399 398 213     1.616903393806    21.47748804    56.56405178
 Q    345 344 284     4.841757159131   151.40973387    14.35287042
 Q    401 345 344     3.030993477721    59.73652661   161.42265473
 Q    402 401 345     1.602817538326    23.62454394   316.82316553
 Q    267 266 249     4.864347414657   168.49348427   316.20519269
 Q    404 267 268     2.981578250782    74.94100343   159.52835901
 Q    404 267 268     1.632399644525    58.42801415   180.23309096
 Q    274 273 272     3.838610143058   114.73642640   210.54756131
 Q    407 274 273     2.582433663879   151.74678394   172.87517109
 Q    408 407 274     1.468160328518    29.39717608   159.80005838
 Q    322 320 214     4.189697999302   136.42375980   306.08948856
 Q    410 322 320     3.154314650815   128.25959705     9.99886709
 Q    410 322 320     1.674194973584   145.87940244    26.12730944
 Q    400 399 398     5.085610804753    83.11589188   274.69921469
 Q    413 400 399     2.910116890847    70.26385398   257.13436804
 Q    414 413 400     1.590628634904    25.36171578   126.76105095
 Q    287  68  44     3.971708047111    96.56722223   127.49696711
 Q    416 287  68     3.083150588942   119.85295565   285.46767909
 Q    416 287  68     1.656612008242    98.66874665   298.14946168
 Q    415 414 413     3.929312780564   113.30770972   212.70262119
 Q    419 415 414     2.954869470162   120.31283678   148.28337475
 Q    420 419 415     1.583202585298    23.27574047   221.80388627
 Q    177 176 165     4.408087479779   115.04309816    86.10474545
 Q    422 177 176     3.051659047977    77.02148944   190.46619309
 Q    422 177 176     1.643084001226    64.82398937   168.04541076
 Q    367 365 183     3.448374817417   106.29422276   159.97022836
 Q    425 367 365     3.048146413139   152.51487173   118.14798964
 Q    425 367 365     1.648941716780   171.11906354   167.03001315
 Q    161 158 109     3.799289575112   126.91344585    42.63280776
 Q    428 161 158     2.959398008405    95.04726615   241.40636350
 Q    429 428 161     1.584329981713    24.26131292   289.20988357
 Q    206 155 132     5.610068265310    73.25780598   304.99577423
 Q    431 206 155     2.903359882089    66.26475327    33.38310580
 Q    432 431 206     1.591638593574    24.69423878   248.26680953
 Q    404 267 268     4.967967449107   110.79401440   324.80058435
 Q    434 404 267     2.949426046190    62.26721537   122.78445365
 Q    434 404 267     1.627579771949    48.37262387   149.00570274
 Q    300 299 156     3.865309970286   137.77188681   276.68277132
 Q    437 300 299     3.001751298466    90.30331355   355.24980146
 Q    438 437 300     1.598355342757    22.41831635    75.63099356
 Q    221 208 206     5.093504315969    73.20598303   132.96181290
 Q    440 221 208     2.897758084224   115.72034557    67.41798191
 Q    441 440 221     1.581735768633    25.41429468    96.73102841
 Q    114 113 115     4.871719837407   138.94238807   216.33921181
 Q    443 114 113     2.739516364680    53.39377085   355.94308712
 Q    443 114 113     1.502421411848    25.79511985   349.15094876
 Q    278  84  83     4.025471527757   110.32114389   149.23357486
 Q    446 278  84     3.014927610700    82.55614595   357.47088144
 Q    446 278  84     1.641453148218    72.41240654    19.85054434
 Q    113  47  29     4.298535076622    85.68403845   241.68593200
 Q    449 113  47     2.977023475317   160.85092335   182.38142873
 Q    450 449 113     1.607489512744    22.19391204   194.55651849
 Q    152 105 104     4.524384819786    44.21003783   283.72980966
 Q    452 152 105     2.988457145659    79.81362857   304.86912666
 Q    453 452 152     1.585343953005    23.66879467   310.06624159
 Q    121 120 119     3.844698789251    93.38335278   222.98670868
 Q    455 121 120     3.091652019157   151.40679961    34.84619424
 Q    455 121 120     1.664032359479   164.45436590    85.10385192
 Q    123 122  95     4.526436516156   138.15273592   173.75041359
 Q    458 123 122     3.025037802555   113.20807484   141.66188245
 Q    458 123 122     1.614693300655   129.89859572   156.66503821
 Q    111 110  32     3.750047122838    91.72847667    65.00920864
 Q    461 111 110     2.720024297591    81.83644684   187.15639913
 Q    461 111 110     1.469254473742    69.34660280   160.84088715
 Q    102 101  63     6.039353042594   136.17427820   200.88907505
 Q    464 102 101     2.882931903118   118.80090145   257.16817639
 Q    464 102 101     1.575854848803   130.52189824   285.22148481
 Q    244 242 107     3.653041510839   116.42951612    93.17775244
 Q    467 244 242     2.910423654870   150.27204816   195.90518430
 Q    468 467 244     1.563113104689    25.04056703   216.10847145
 Q     71   6   4     3.388938137557   128.94681454    92.19823322
 Q    470  71   6     2.877538547739   137.50485187   147.02605415
 Q    471 470  71     1.571316086932    25.62721705   179.14091565
 Q    393 392 114     5.234507280271   155.82344561   344.24184193
 Q    473 393 392     2.751093394794    89.54817438   190.18464924
 Q    474 473 393     1.556129519801    29.07975593    63.66907613
 Q    170 131  46     4.803845891180   138.53983766   211.72785940
 Q    476 170 131     2.820823766878    70.36807362    92.09047010
 Q    476 170 131     1.523311506825    67.93473409   119.18848399
 Q    358 357 356     3.966939818545   102.51292174   263.65719665
 Q    479 358 357     3.010897749294   154.93099085    93.88273120
 Q    480 479 358     1.634148800821    24.08101083   190.88293141
 Q    334 333 332     4.003811953881   100.73063515   139.77895523
 Q    482 334 333     2.886645587387   132.58610677   326.72919221
 Q    482 334 333     1.577553517884   149.99612613   354.00017219
 Q    316 315 314     3.558008562812    95.24918540   257.36824362
 Q    485 316 315     2.958734256537   152.35999017   184.87134936
 Q    485 316 315     1.600922624895   173.27659686   137.33681474
 Q     74   2   1     3.964688663647    71.79056340     8.82594560
 Q    488  74   2     2.948820601034   163.97251096   141.27313857
 Q    488  74   2     1.550496973417   164.77701275   239.31347287
 Q    437 300 299     3.770228597858    98.39648141   244.59955205
 Q    491 437 300     3.052770539746    88.61503666   297.10287524
 Q    491 437 300     1.607600584744    70.24756688   281.49740732
 Q    243 242 107     5.101595614618   156.31823839   134.59621328
 Q    494 243 242     2.929867866204    88.27768591    84.88832523
 Q    494 243 242     1.575401561048    64.59053573    81.75873816
 Q    400 399 398     3.806613966164    87.61247681   157.90563581
 Q    497 400 399     3.276645617895   144.69475655    31.07136347
 Q    497 400 399     1.687367776703   163.45544825    47.80748703
 Q    320 214 213     4.645690982167    94.57588612   262.95996894
 Q    500 320 214     2.655451877737   156.16424714   202.12112461
 Q    501 500 320     1.488331795474    27.70990183   277.38276190
 Q    136 134  79     3.871356624760    94.56596546   262.61758510
 Q    503 136 134     2.962111808158   134.11956260   280.63192851
 Q    504 503 136     1.610374894930    24.20836178   161.12078051
 Q    471 470  71     4.015212251237   134.65557394    33.01465980
 Q    506 471 470     2.778218780271    90.03484970   233.93701769
 Q    507 506 471     1.551993314707    28.32065430   328.39546535
 Q     80  23  12     4.034908264425   106.34406388   251.52106395
 Q    509  80  23     2.899790756025   144.41568049   320.51266692
 Q    509  80  23     1.591975104080   166.65699194   292.42806141
 Q    395 237 236     4.055037023258   162.59189173    17.95997093
 Q    512 395 237     2.730245555133    83.73170838   331.54095846
 Q    513 512 395     1.512725475119    28.18644719    31.71059100
 Q    294 293 279     4.363017115397   148.64584263   101.65063219
 Q    515 294 293     3.101454547498    71.00100645   100.54348223
 Q    515 294 293     1.638077573476    61.69732537   120.47594804
 Q     56  48  47     3.717913106143   129.23762214    99.07605096
 Q    518  56  48     2.782264778859   129.97553697   297.55973433
 Q    518  56  48     1.527759141127   147.58831761   265.46927366
 Q    209 160 159     4.634300506214    70.96268387   303.84249429
 Q    521 209 160     2.892762743349    98.60367157    21.42122875
 Q    522 521 209     1.547846056750    25.32957569   210.48886519
 Q    494 243 242     4.252723596670   127.10786776   298.54773551
 Q    524 494 243     2.965666138781    63.43590801   225.07166713
 Q    525 524 494     1.604710214160    23.50369503    67.03181122
 Q    447 446 278     4.079182985276   155.17986441   296.95938775
 Q    527 447 446     2.890045605855    67.80284680   148.88165278
 Q    527 447 446     1.560254759934    73.14390114   123.61730772
 Q    289 287  68     4.009872397490   119.24964567   229.23495114
 Q    530 289 287     2.844273252804   154.70272823    75.07086339
 Q    531 530 289     1.591638593574    27.38895713   165.93965486
 Q    158 109 108     4.072392702333    98.03796226   112.64861459
 Q    533 158 109     3.150009654493    68.47523818   284.85360393
 Q    533 158 109     1.659196763955    55.41586486   266.82867072
 Q    149 137 134     4.466274869320    94.25213244   354.53904589
 Q    536 149 137     2.794623203850    74.27616560   318.29614288
 Q    536 149 137     1.558995428008    58.80875445   343.32563542
 Q    436 434 404     3.608783235718   107.67935418   103.33084814
 Q    539 436 434     2.932730761297   127.19382151   216.51739440
 Q    540 539 436     1.582187241675    25.34498935   194.21659826
 Q    252 251 188     4.420868792330   143.56641878   275.43992063
 Q    542 252 251     2.925171535822    72.20508572   240.49230163
 Q    543 542 252     1.577779868917    22.39903640   307.88581249
 Q    290  81  80     4.644999115720   153.27565432    23.24911225
 Q    545 290  81     2.766626180667    65.60374211    75.14144372
 Q    546 545 290     1.542762045815    27.51893609   308.14838227
 Q    270 269 227     4.753478284679   135.36141641   113.05595158
 Q    548 270 269     2.640279476797    72.90861391    34.07432625
 Q    549 548 270     1.499685516900    28.63297137    27.74267828
 Q     57  56  48     4.567042329719   135.39335221   276.55592438
 Q    551  57  56     2.946397576302    86.61333636   174.04028863
 Q    551  57  56     1.588831567662    64.02988289   169.09073376
 Q    128  48  47     4.076774824617    62.61041200   148.77222545
 Q    554 128  48     2.995141405323    60.30999902    65.19358029
 Q    555 554 128     1.599025465913    22.46136917   273.53666463
 Q    124 123 122     3.556603147869    87.25369927   119.76965251
 Q    557 124 123     2.923339754356   149.48316585   139.66801938
 Q    558 557 124     1.577213930426    24.63706342   190.59626404
 Q    106 104 105     3.366100369594   109.82667219   201.65509720
 Q    560 106 104     2.832446701569   136.39225274   154.27092234
 Q    560 106 104     1.538357787881   156.60980849   180.57516578
 Q    118 116 112     3.862676027922    93.98822183    77.98304706
 Q    563 118 116     3.014216850183   171.74804632   283.43062496
 Q    564 563 118     1.644061736511    23.83961064   262.90099641
 Q    375 374 185     4.070331475097   156.35297316   179.35966217
 Q    566 375 374     3.053998560011    84.62957129    37.19503775
 Q    566 375 374     1.641888200743    66.60460217    51.74347012
 Q    314 262 260     4.352897086674   122.79086649   249.81100364
 Q    569 314 262     2.944639636618    77.47665340   168.72775841
 Q    570 569 314     1.571997736629    23.49251084   336.58426257
 Q    453 452 152     3.298208268176   159.56981453    72.48852249
 Q    572 453 452     3.053296894623   103.83421425    77.85923429
 Q    573 572 453     1.669067913011    23.85084674   309.74449056
 Q    520 518  56     3.704827243017    99.30953846   316.68178467
 Q    575 520 518     2.969997864260   134.96398722    17.64337545
 Q    575 520 518     1.580832435739   155.89228806     7.18155577
 Q    412 410 322     4.127224174678   105.55873555   122.55854175
 Q    578 412 410     2.886150705575   150.78047163   133.92789631
 Q    579 578 412     1.580719482830    25.86148977   179.08573575
 Q     77  22  20     3.930266932883   120.08912197    10.33960654
 Q    581  77  22     2.898620603924   155.21812396    45.63762457
 Q    581  77  22     1.568358848099   168.93037414   128.17531079
 Q    583 581 582     3.959731617948   112.68885662   120.13636434
 Q    584 583 581     3.072941068836   157.82203596   304.41627576
 Q    584 583 581     1.641017980355   149.50372243   256.97353776
 Q    379 378 377     4.258932935563   122.34575615   136.16041250
 Q    587 379 378     2.858050692966   156.16629817    82.71191612
 Q    588 587 379     1.568017269342    25.88862727   191.14727986
 Q    164  38  17     4.286347116662    94.21179858   177.87564989
 Q    590 164  38     2.918938788738   120.57382662    62.92588087
 Q    591 590 164     1.595448223253    24.61395620   149.57599223
 Q    218 197 125     4.571106508932   115.87091887   155.30145325
 Q    593 218 197     3.026159072178    54.39480744    92.95567724
 Q    594 593 218     1.628347524167    23.12567045    23.66953273
 Q    327 326 139     3.850314099510    92.24623386    59.04291939
 Q    596 327 326     2.953539781855   154.68944182    48.79002789
 Q    597 596 327     1.644170337875    26.70502310   257.77485293
 Q    223 221 208     3.950702872775    92.63538604    94.35557817
 Q    599 223 221     2.822279251414   145.71177394   231.76647258
 Q    599 223 221     1.555326119177   141.68158967   277.72240562
 Q    370 368  66     3.952600620019   110.42679988   306.35581408
 Q    602 370 368     2.881383122020   143.83091091   139.19145253
 Q    603 602 370     1.589618034561    25.38236194   194.94177814
 Q    103 101  63     3.642909721265   104.56110460    69.89605158
 Q    605 103 101     2.931756472574   129.14724210   277.72922235
 Q    606 605 103     1.587932271387    26.05167335   217.16814409
 Q    275 213 212     4.482596096141   138.43296632   313.66447806
 Q    608 275 213     2.805781974169    85.31934347   346.58550374
 Q    609 608 275     1.559338983034    27.30082479    21.70567072
 Q    443 114 113     3.908125434458   121.13991174   297.26095179
 Q    611 443 114     2.858987646153   103.88991608   211.40885134
 Q    611 443 114     1.563912505050    89.02578830   190.53430836
 Q    226 224 209     3.895632726624   137.28799031   130.74890447
 Q    614 226 224     3.038289430957   148.55232031   213.68138713
 Q    614 226 224     1.605933698126   166.50150778   245.97746349

---------------------
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
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4

-------------------------
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
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4

-------------------------------------
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 final020.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
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 (  0.5 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    241535
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    287161
          la=0 lb=0:  64086 shell pairs
          la=1 lb=0:  69381 shell pairs
          la=1 lb=1:  18741 shell pairs
          la=2 lb=0:  36138 shell pairs
          la=2 lb=1:  20339 shell pairs
          la=2 lb=2:   5396 shell pairs
          la=3 lb=0:  14114 shell pairs
          la=3 lb=1:   8189 shell pairs
          la=3 lb=2:   4260 shell pairs
          la=3 lb=3:    891 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=   5007.251301127698 Eh

SHARK setup successfully completed in   8.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 335.3 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         .... final020.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            ....   5007.2513011277 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                        ... 2.598e-06
Time for diagonalization                   ...    1.034 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.161 sec
Total time needed                          ...    2.236 sec

Time for model grid setup =    1.968 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 (   2.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    329.954575395
     EX              =   -285.894021586
     EC              =    -11.258754263
     EX+EC           =   -297.152775848
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 (   7.1 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   425896
Total number of batches                      ...     6838
Average number of points per batch           ...       62
Average number of grid points per atom       ...      691
Time for grid setup =    6.882 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                  ...    54147
Total number of batches                      ...     1071
Average number of points per batch           ...       50
Average number of grid points per atom       ...       88
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                  ...   117968
Total number of batches                      ...     2013
Average number of points per batch           ...       58
Average number of grid points per atom       ...      192
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                  ...   252134
Total number of batches                      ...     4094
Average number of points per batch           ...       61
Average number of grid points per atom       ...      409
UseSFitting                                  ... on

Time for X-Grid setup             =   12.364 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  -2612.3141491663   0.000000000000 1.96135222  0.00154928  0.4033863 0.7000
  1  -2613.7787248400  -1.464575673730 1.42557665  0.00112195  0.1583443 0.7000
                               ***Turning on DIIS***
  2  -2614.2445558789  -0.465831038877 0.68256289  0.00077669  0.0345429 0.0000
  3  -2615.0847580104  -0.840202131505 1.29223968  0.00099164  0.0912482 0.0000
  4  -2615.2434549767  -0.158696966271 0.27970096  0.00023302  0.0157817 0.0000
  5  -2615.2488278334  -0.005372856704 0.05742613  0.00005693  0.0045225 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  -2615.24917601  -0.0003481765  0.000183  0.000183  0.009583  0.000014
               *** Restarting incremental Fock matrix formation ***
  7  -2615.24922281  -0.0000467978  0.000085  0.000298  0.018300  0.000043
  8  -2615.24922451  -0.0000016993  0.000132  0.000083  0.009704  0.000010
  9  -2615.24923088  -0.0000063757  0.000023  0.000050  0.008445  0.000011
 10  -2615.24923095  -0.0000000645  0.000020  0.000015  0.002841  0.000002
 11  -2615.24923109  -0.0000001420  0.000004  0.000009  0.004956  0.000005
 12  -2615.24923110  -0.0000000059  0.000003  0.000003  0.002862  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.100467070 Eh
New exchange energy                            =    -58.100427332 Eh
Exchange energy change after final integration =      0.000039738 Eh
Total energy after final integration           =  -2615.249191315 Eh
Final COS-X integration done in                =    80.325 sec

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

Total Energy       :        -2615.24919132 Eh          -71164.54843 eV

Components:
Nuclear Repulsion  :         5007.25130113 Eh          136254.23494 eV
Electronic Energy  :        -7622.50049244 Eh         -207418.78337 eV
One Electron Energy:       -13687.53055437 Eh         -372456.64171 eV
Two Electron Energy:         6065.03006193 Eh          165037.85835 eV
Max COSX asymmetry :            0.00001230 Eh               0.00033 eV

Virial components:
Potential Energy   :        -5050.34891079 Eh         -137426.98052 eV
Kinetic Energy     :         2435.09971947 Eh           66262.43208 eV
Virial Ratio       :            2.07398033


DFT components:
N(Alpha)           :      165.000171656503 electrons
N(Beta)            :      165.000171656503 electrons
N(Total)           :      330.000343313005 electrons
E(X)               :     -231.427427427815 Eh       
E(C)               :      -13.362532804086 Eh       
E(XC)              :     -244.789960231901 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    4.1475e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.7732e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0634e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2797e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1856e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final020.orca.gbw) ****
             **** DENSITY final020.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final020.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final020.orca.gbw) ****
             **** DENSITY final020.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.196873      -522.3735 
   1   2.0000     -19.175762      -521.7990 
   2   2.0000     -19.175173      -521.7830 
   3   2.0000     -19.172173      -521.7013 
   4   2.0000     -19.165688      -521.5249 
   5   2.0000     -19.164996      -521.5061 
   6   2.0000     -19.164665      -521.4971 
   7   2.0000     -19.164513      -521.4929 
   8   2.0000     -19.164436      -521.4908 
   9   2.0000     -19.163423      -521.4632 
  10   2.0000     -19.163173      -521.4564 
  11   2.0000     -19.160582      -521.3859 
  12   2.0000     -19.156982      -521.2880 
  13   2.0000     -19.154254      -521.2137 
  14   2.0000     -19.152939      -521.1780 
  15   2.0000     -19.150407      -521.1091 
  16   2.0000     -19.149310      -521.0792 
  17   2.0000     -19.147734      -521.0363 
  18   2.0000     -19.144296      -520.9428 
  19   2.0000     -19.138409      -520.7826 
  20   2.0000     -19.137305      -520.7525 
  21   2.0000     -19.136872      -520.7408 
  22   2.0000     -19.134126      -520.6660 
  23   2.0000     -19.130059      -520.5554 
  24   2.0000     -19.127510      -520.4860 
  25   2.0000     -19.127181      -520.4771 
  26   2.0000     -19.121173      -520.3136 
  27   2.0000     -19.116191      -520.1780 
  28   2.0000     -19.113354      -520.1008 
  29   2.0000     -19.112692      -520.0828 
  30   2.0000     -10.238122      -278.5935 
  31   2.0000     -10.233506      -278.4679 
  32   2.0000     -10.188194      -277.2349 
  33   2.0000     -10.186409      -277.1863 
  34   2.0000      -1.069413       -29.1002 
  35   2.0000      -1.068800       -29.0835 
  36   2.0000      -1.062033       -28.8994 
  37   2.0000      -1.061626       -28.8883 
  38   2.0000      -1.057012       -28.7628 
  39   2.0000      -1.050836       -28.5947 
  40   2.0000      -1.050538       -28.5866 
  41   2.0000      -1.047006       -28.4905 
  42   2.0000      -1.042690       -28.3730 
  43   2.0000      -1.042072       -28.3562 
  44   2.0000      -1.039747       -28.2930 
  45   2.0000      -1.038750       -28.2658 
  46   2.0000      -1.036319       -28.1997 
  47   2.0000      -1.035302       -28.1720 
  48   2.0000      -1.032615       -28.0989 
  49   2.0000      -1.031060       -28.0566 
  50   2.0000      -1.029811       -28.0226 
  51   2.0000      -1.028508       -27.9871 
  52   2.0000      -1.028257       -27.9803 
  53   2.0000      -1.025573       -27.9073 
  54   2.0000      -1.011917       -27.5357 
  55   2.0000      -1.011600       -27.5270 
  56   2.0000      -1.010991       -27.5105 
  57   2.0000      -1.006783       -27.3959 
  58   2.0000      -1.006777       -27.3958 
  59   2.0000      -1.006061       -27.3763 
  60   2.0000      -0.997878       -27.1536 
  61   2.0000      -0.996011       -27.1028 
  62   2.0000      -0.987998       -26.8848 
  63   2.0000      -0.980307       -26.6755 
  64   2.0000      -0.805189       -21.9103 
  65   2.0000      -0.732640       -19.9362 
  66   2.0000      -0.651969       -17.7410 
  67   2.0000      -0.601354       -16.3637 
  68   2.0000      -0.599455       -16.3120 
  69   2.0000      -0.586820       -15.9682 
  70   2.0000      -0.576794       -15.6953 
  71   2.0000      -0.576083       -15.6760 
  72   2.0000      -0.571940       -15.5633 
  73   2.0000      -0.569540       -15.4980 
  74   2.0000      -0.568101       -15.4588 
  75   2.0000      -0.567444       -15.4409 
  76   2.0000      -0.566686       -15.4203 
  77   2.0000      -0.565676       -15.3928 
  78   2.0000      -0.562524       -15.3071 
  79   2.0000      -0.555507       -15.1161 
  80   2.0000      -0.554976       -15.1017 
  81   2.0000      -0.552591       -15.0368 
  82   2.0000      -0.546125       -14.8608 
  83   2.0000      -0.544537       -14.8176 
  84   2.0000      -0.543247       -14.7825 
  85   2.0000      -0.542202       -14.7541 
  86   2.0000      -0.540043       -14.6953 
  87   2.0000      -0.537906       -14.6372 
  88   2.0000      -0.535545       -14.5729 
  89   2.0000      -0.532962       -14.5026 
  90   2.0000      -0.530651       -14.4397 
  91   2.0000      -0.530561       -14.4373 
  92   2.0000      -0.522558       -14.2195 
  93   2.0000      -0.517715       -14.0877 
  94   2.0000      -0.510376       -13.8880 
  95   2.0000      -0.508259       -13.8304 
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 993   0.0000       1.891869        51.4804 
 994   0.0000       1.893066        51.5130 
 995   0.0000       1.897025        51.6207 
 996   0.0000       1.900296        51.7097 
 997   0.0000       1.901744        51.7491 
 998   0.0000       1.903080        51.7854 
 999   0.0000       1.904524        51.8247 
 1000   0.0000       1.906605        51.8814 
 1001   0.0000       1.909360        51.9563 
 1002   0.0000       1.912352        52.0377 
 1003   0.0000       1.916662        52.1550 
 1004   0.0000       1.918671        52.2097 
 1005   0.0000       1.919060        52.2203 
 1006   0.0000       1.920483        52.2590 
 1007   0.0000       1.922243        52.3069 
 1008   0.0000       1.923896        52.3519 
 1009   0.0000       1.925655        52.3997 
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 1021   0.0000       1.951546        53.1043 
 1022   0.0000       1.954820        53.1934 
 1023   0.0000       1.955808        53.2202 
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 1027   0.0000       1.963218        53.4219 
 1028   0.0000       1.964137        53.4469 
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 1069   0.0000       2.045514        55.6613 
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 1077   0.0000       2.063470        56.1499 
 1078   0.0000       2.065761        56.2122 
 1079   0.0000       2.068460        56.2857 
 1080   0.0000       2.069589        56.3164 
 1081   0.0000       2.070472        56.3404 
 1082   0.0000       2.072689        56.4007 
 1083   0.0000       2.074182        56.4414 
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 1086   0.0000       2.080134        56.6033 
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 1115   0.0000       2.135073        58.0983 
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 1117   0.0000       2.140387        58.2429 
 1118   0.0000       2.143493        58.3274 
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 1129   0.0000       2.162319        58.8397 
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 1224   0.0000       2.385285        64.9069 
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 1429   0.0000       3.455327        94.0242 
 1430   0.0000       3.458589        94.1130 
 1431   0.0000       3.460761        94.1721 
 1432   0.0000       3.462329        94.2148 
 1433   0.0000       3.464830        94.2828 
 1434   0.0000       3.466690        94.3334 
 1435   0.0000       3.473069        94.5070 
 1436   0.0000       3.474753        94.5528 
 1437   0.0000       3.478447        94.6533 
 1438   0.0000       3.480892        94.7199 
 1439   0.0000       3.481503        94.7365 
 1440   0.0000       3.484121        94.8078 
 1441   0.0000       3.487181        94.8910 
 1442   0.0000       3.489534        94.9551 
 1443   0.0000       3.493217        95.0553 
 1444   0.0000       3.495354        95.1134 
 1445   0.0000       3.496815        95.1532 
 1446   0.0000       3.503609        95.3381 
 1447   0.0000       3.504343        95.3580 
 1448   0.0000       3.505661        95.3939 
 1449   0.0000       3.508268        95.4648 
 1450   0.0000       3.511219        95.5451 
 1451   0.0000       3.513243        95.6002 
 1452   0.0000       3.515479        95.6611 
 1453   0.0000       3.519470        95.7697 
 1454   0.0000       3.521947        95.8370 
 1455   0.0000       3.525976        95.9467 
 1456   0.0000       3.528494        96.0152 
 1457   0.0000       3.533386        96.1483 
 1458   0.0000       3.539606        96.3176 
 1459   0.0000       3.544140        96.4410 
 1460   0.0000       3.547249        96.5255 
 1461   0.0000       3.551744        96.6479 
 1462   0.0000       3.556687        96.7824 
 1463   0.0000       3.558944        96.8438 
 1464   0.0000       3.567817        97.0852 
 1465   0.0000       3.569689        97.1362 
 1466   0.0000       3.571216        97.1777 
 1467   0.0000       3.573309        97.2347 
 1468   0.0000       3.574775        97.2746 
 1469   0.0000       3.575532        97.2952 
 1470   0.0000       3.577182        97.3401 
 1471   0.0000       3.579791        97.4111 
 1472   0.0000       3.582881        97.4951 
 1473   0.0000       3.584771        97.5466 
 1474   0.0000       3.590310        97.6973 
 1475   0.0000       3.595224        97.8310 
 1476   0.0000       3.601009        97.9884 
 1477   0.0000       3.604757        98.0904 
 1478   0.0000       3.607209        98.1571 
 1479   0.0000       3.607732        98.1714 
 1480   0.0000       3.612300        98.2957 
 1481   0.0000       3.614502        98.3556 
 1482   0.0000       3.616883        98.4204 
 1483   0.0000       3.620005        98.5053 
 1484   0.0000       3.625908        98.6660 
 1485   0.0000       3.629085        98.7524 
 1486   0.0000       3.632352        98.8413 
 1487   0.0000       3.634686        98.9048 
 1488   0.0000       3.636951        98.9665 
 1489   0.0000       3.641975        99.1032 
 1490   0.0000       3.642732        99.1238 
 1491   0.0000       3.646588        99.2287 
 1492   0.0000       3.649144        99.2983 
 1493   0.0000       3.653326        99.4121 
 1494   0.0000       3.656531        99.4993 
 1495   0.0000       3.659339        99.5757 
 1496   0.0000       3.664193        99.7078 
 1497   0.0000       3.666655        99.7747 
 1498   0.0000       3.670475        99.8787 
 1499   0.0000       3.672036        99.9212 
 1500   0.0000       3.672827        99.9427 
 1501   0.0000       3.675335       100.0109 
 1502   0.0000       3.680901       100.1624 
 1503   0.0000       3.681907       100.1898 
 1504   0.0000       3.682705       100.2115 
 1505   0.0000       3.686169       100.3058 
 1506   0.0000       3.689316       100.3914 
 1507   0.0000       3.690441       100.4220 
 1508   0.0000       3.694254       100.5258 
 1509   0.0000       3.696961       100.5994 
 1510   0.0000       3.701602       100.7257 
 1511   0.0000       3.704205       100.7965 
 1512   0.0000       3.704829       100.8135 
 1513   0.0000       3.711068       100.9833 
 1514   0.0000       3.715101       101.0930 
 1515   0.0000       3.718192       101.1772 
 1516   0.0000       3.722871       101.3045 
 1517   0.0000       3.726549       101.4045 
 1518   0.0000       3.728134       101.4477 
 1519   0.0000       3.732407       101.5640 
 1520   0.0000       3.735863       101.6580 
 1521   0.0000       3.736461       101.6743 
 1522   0.0000       3.741710       101.8171 
 1523   0.0000       3.744875       101.9032 
 1524   0.0000       3.745315       101.9152 
 1525   0.0000       3.752893       102.1214 
 1526   0.0000       3.756971       102.2324 
 1527   0.0000       3.758869       102.2840 
 1528   0.0000       3.760952       102.3407 
 1529   0.0000       3.765853       102.4741 
 1530   0.0000       3.770270       102.5943 
 1531   0.0000       3.773951       102.6944 
 1532   0.0000       3.775291       102.7309 
 1533   0.0000       3.778129       102.8081 
 1534   0.0000       3.781881       102.9102 
 1535   0.0000       3.785204       103.0006 
 1536   0.0000       3.790127       103.1346 
 1537   0.0000       3.792086       103.1879 
 1538   0.0000       3.798192       103.3541 
 1539   0.0000       3.799541       103.3908 
 1540   0.0000       3.800526       103.4176 
 1541   0.0000       3.804695       103.5310 
 1542   0.0000       3.807551       103.6087 
 1543   0.0000       3.810469       103.6881 
 1544   0.0000       3.811819       103.7249 
 1545   0.0000       3.816779       103.8598 
 1546   0.0000       3.821183       103.9797 
 1547   0.0000       3.822403       104.0129 
 1548   0.0000       3.823492       104.0425 
 1549   0.0000       3.825961       104.1097 
 1550   0.0000       3.827076       104.1400 
 1551   0.0000       3.829938       104.2179 
 1552   0.0000       3.833489       104.3145 
 1553   0.0000       3.837558       104.4252 
 1554   0.0000       3.837917       104.4350 
 1555   0.0000       3.841242       104.5255 
 1556   0.0000       3.844251       104.6074 
 1557   0.0000       3.848601       104.7258 
 1558   0.0000       3.850266       104.7711 
 1559   0.0000       3.850774       104.7849 
 1560   0.0000       3.852424       104.8298 
 1561   0.0000       3.856599       104.9434 
 1562   0.0000       3.861309       105.0716 
 1563   0.0000       3.861903       105.0877 
 1564   0.0000       3.862604       105.1068 
 1565   0.0000       3.865112       105.1750 
 1566   0.0000       3.867737       105.2465 
 1567   0.0000       3.869958       105.3069 
 1568   0.0000       3.873795       105.4113 
 1569   0.0000       3.874008       105.4171 
 1570   0.0000       3.877653       105.5163 
 1571   0.0000       3.879726       105.5727 
 1572   0.0000       3.882711       105.6539 
 1573   0.0000       3.887405       105.7817 
 1574   0.0000       3.890613       105.8690 
 1575   0.0000       3.894291       105.9691 
 1576   0.0000       3.895889       106.0125 
 1577   0.0000       3.901478       106.1646 
 1578   0.0000       3.902691       106.1976 
 1579   0.0000       3.904913       106.2581 
 1580   0.0000       3.905369       106.2705 
 1581   0.0000       3.908490       106.3554 
 1582   0.0000       3.909909       106.3940 
 1583   0.0000       3.912937       106.4764 
 1584   0.0000       3.915493       106.5460 
 1585   0.0000       3.916473       106.5726 
 1586   0.0000       3.918109       106.6172 
 1587   0.0000       3.921145       106.6998 
 1588   0.0000       3.923670       106.7685 
 1589   0.0000       3.928644       106.9038 
 1590   0.0000       3.930699       106.9598 
 1591   0.0000       3.934664       107.0676 
 1592   0.0000       3.937007       107.1314 
 1593   0.0000       3.938977       107.1850 
 1594   0.0000       3.939595       107.2018 
 1595   0.0000       3.942006       107.2674 
 1596   0.0000       3.944791       107.3432 
 1597   0.0000       3.946961       107.4023 
 1598   0.0000       3.948751       107.4510 
 1599   0.0000       3.949375       107.4680 
 1600   0.0000       3.954904       107.6184 
 1601   0.0000       3.956082       107.6505 
 1602   0.0000       3.957985       107.7023 
 1603   0.0000       3.958950       107.7285 
 1604   0.0000       3.962333       107.8206 
 1605   0.0000       3.962478       107.8245 
 1606   0.0000       3.963981       107.8654 
 1607   0.0000       3.966677       107.9388 
 1608   0.0000       3.969200       108.0074 
 1609   0.0000       3.970949       108.0550 
 1610   0.0000       3.973407       108.1219 
 1611   0.0000       3.976074       108.1945 
 1612   0.0000       3.977375       108.2299 
 1613   0.0000       3.982297       108.3638 
 1614   0.0000       3.985051       108.4388 
 1615   0.0000       3.985853       108.4606 
 1616   0.0000       3.988065       108.5208 
 1617   0.0000       3.990616       108.5902 
 1618   0.0000       3.991119       108.6039 
 1619   0.0000       3.994171       108.6869 
 1620   0.0000       3.995264       108.7167 
 1621   0.0000       3.997136       108.7676 
 1622   0.0000       3.998745       108.8114 
 1623   0.0000       4.001448       108.8849 
 1624   0.0000       4.002502       108.9136 
 1625   0.0000       4.004185       108.9594 
 1626   0.0000       4.006150       109.0129 
 1627   0.0000       4.009275       109.0979 
 1628   0.0000       4.012726       109.1918 
 1629   0.0000       4.015932       109.2791 
 1630   0.0000       4.017137       109.3119 
 1631   0.0000       4.019264       109.3697 
 1632   0.0000       4.022763       109.4650 
 1633   0.0000       4.024431       109.5103 
 1634   0.0000       4.027135       109.5839 
 1635   0.0000       4.029116       109.6378 
 1636   0.0000       4.031989       109.7160 
 1637   0.0000       4.035628       109.8150 
 1638   0.0000       4.037007       109.8525 
 1639   0.0000       4.039096       109.9094 
 1640   0.0000       4.041066       109.9630 
 1641   0.0000       4.042410       109.9996 
 1642   0.0000       4.044092       110.0453 
 1643   0.0000       4.046333       110.1063 
 1644   0.0000       4.047146       110.1284 
 1645   0.0000       4.049784       110.2002 
 1646   0.0000       4.054874       110.3387 
 1647   0.0000       4.056561       110.3846 
 1648   0.0000       4.057833       110.4193 
 1649   0.0000       4.059206       110.4566 
 1650   0.0000       4.062648       110.5503 
 1651   0.0000       4.066547       110.6564 
 1652   0.0000       4.067431       110.6804 
 1653   0.0000       4.073734       110.8519 
 1654   0.0000       4.075129       110.8899 
 1655   0.0000       4.075897       110.9108 
 1656   0.0000       4.077415       110.9521 
 1657   0.0000       4.079829       111.0178 
 1658   0.0000       4.081826       111.0721 
 1659   0.0000       4.083707       111.1233 
 1660   0.0000       4.088080       111.2423 
 1661   0.0000       4.089133       111.2710 
 1662   0.0000       4.090699       111.3136 
 1663   0.0000       4.093374       111.3864 
 1664   0.0000       4.095158       111.4349 
 1665   0.0000       4.096959       111.4839 
 1666   0.0000       4.097712       111.5044 
 1667   0.0000       4.101185       111.5989 
 1668   0.0000       4.103916       111.6732 
 1669   0.0000       4.104498       111.6891 
 1670   0.0000       4.108391       111.7950 
 1671   0.0000       4.109930       111.8369 
 1672   0.0000       4.113182       111.9254 
 1673   0.0000       4.116187       112.0071 
 1674   0.0000       4.117502       112.0429 
 1675   0.0000       4.118977       112.0831 
 1676   0.0000       4.120890       112.1351 
 1677   0.0000       4.123825       112.2150 
 1678   0.0000       4.127824       112.3238 
 1679   0.0000       4.129336       112.3649 
 1680   0.0000       4.131873       112.4340 
 1681   0.0000       4.132562       112.4527 
 1682   0.0000       4.136050       112.5476 
 1683   0.0000       4.138609       112.6173 
 1684   0.0000       4.141391       112.6930 
 1685   0.0000       4.142201       112.7150 
 1686   0.0000       4.146960       112.8445 
 1687   0.0000       4.147930       112.8709 
 1688   0.0000       4.150674       112.9456 
 1689   0.0000       4.153548       113.0238 
 1690   0.0000       4.156345       113.0999 
 1691   0.0000       4.157438       113.1296 
 1692   0.0000       4.159069       113.1740 
 1693   0.0000       4.162731       113.2737 
 1694   0.0000       4.165067       113.3372 
 1695   0.0000       4.168982       113.4438 
 1696   0.0000       4.171650       113.5164 
 1697   0.0000       4.173284       113.5608 
 1698   0.0000       4.175437       113.6194 
 1699   0.0000       4.179591       113.7325 
 1700   0.0000       4.182005       113.7981 
 1701   0.0000       4.182500       113.8116 
 1702   0.0000       4.184726       113.8722 
 1703   0.0000       4.187033       113.9350 
 1704   0.0000       4.188606       113.9778 
 1705   0.0000       4.191700       114.0620 
 1706   0.0000       4.196786       114.2003 
 1707   0.0000       4.201040       114.3161 
 1708   0.0000       4.204816       114.4189 
 1709   0.0000       4.205865       114.4474 
 1710   0.0000       4.209098       114.5354 
 1711   0.0000       4.212581       114.6302 
 1712   0.0000       4.215859       114.7194 
 1713   0.0000       4.216659       114.7411 
 1714   0.0000       4.221304       114.8675 
 1715   0.0000       4.225286       114.9759 
 1716   0.0000       4.229137       115.0807 
 1717   0.0000       4.229401       115.0879 
 1718   0.0000       4.232218       115.1645 
 1719   0.0000       4.235348       115.2497 
 1720   0.0000       4.236319       115.2761 
 1721   0.0000       4.240067       115.3781 
 1722   0.0000       4.242090       115.4331 
 1723   0.0000       4.242630       115.4478 
 1724   0.0000       4.247517       115.5808 
 1725   0.0000       4.252749       115.7232 
 1726   0.0000       4.256764       115.8324 
 1727   0.0000       4.259565       115.9087 
 1728   0.0000       4.264309       116.0378 
 1729   0.0000       4.265569       116.0720 
 1730   0.0000       4.268409       116.1493 
 1731   0.0000       4.271837       116.2426 
 1732   0.0000       4.275072       116.3306 
 1733   0.0000       4.279178       116.4424 
 1734   0.0000       4.279808       116.4595 
 1735   0.0000       4.281711       116.5113 
 1736   0.0000       4.284290       116.5815 
 1737   0.0000       4.287263       116.6624 
 1738   0.0000       4.291781       116.7853 
 1739   0.0000       4.295398       116.8837 
 1740   0.0000       4.296599       116.9164 
 1741   0.0000       4.302295       117.0714 
 1742   0.0000       4.304471       117.1306 
 1743   0.0000       4.308241       117.2332 
 1744   0.0000       4.310641       117.2985 
 1745   0.0000       4.315248       117.4239 
 1746   0.0000       4.316123       117.4477 
 1747   0.0000       4.319926       117.5512 
 1748   0.0000       4.328487       117.7841 
 1749   0.0000       4.330968       117.8516 
 1750   0.0000       4.335245       117.9680 
 1751   0.0000       4.340937       118.1229 
 1752   0.0000       4.343263       118.1862 
 1753   0.0000       4.348225       118.3212 
 1754   0.0000       4.353343       118.4605 
 1755   0.0000       4.358300       118.5954 
 1756   0.0000       4.359742       118.6346 
 1757   0.0000       4.369815       118.9087 
 1758   0.0000       4.370488       118.9270 
 1759   0.0000       4.373458       119.0078 
 1760   0.0000       4.377049       119.1056 
 1761   0.0000       4.381439       119.2250 
 1762   0.0000       4.382053       119.2417 
 1763   0.0000       4.385397       119.3327 
 1764   0.0000       4.391034       119.4861 
 1765   0.0000       4.394842       119.5897 
 1766   0.0000       4.404318       119.8476 
 1767   0.0000       4.411092       120.0319 
 1768   0.0000       4.417187       120.1978 
 1769   0.0000       4.424092       120.3857 
 1770   0.0000       4.426809       120.4596 
 1771   0.0000       4.430432       120.5582 
 1772   0.0000       4.433393       120.6387 
 1773   0.0000       4.439339       120.8006 
 1774   0.0000       4.439825       120.8138 
 1775   0.0000       4.442505       120.8867 
 1776   0.0000       4.453000       121.1723 
 1777   0.0000       4.455457       121.2392 
 1778   0.0000       4.460178       121.3676 
 1779   0.0000       4.470322       121.6437 
 1780   0.0000       4.472151       121.6934 
 1781   0.0000       4.477857       121.8487 
 1782   0.0000       4.479319       121.8885 
 1783   0.0000       4.487482       122.1106 
 1784   0.0000       4.490078       122.1812 
 1785   0.0000       4.495163       122.3196 
 1786   0.0000       4.498018       122.3973 
 1787   0.0000       4.498962       122.4230 
 1788   0.0000       4.500969       122.4776 
 1789   0.0000       4.510404       122.7343 
 1790   0.0000       4.516866       122.9102 
 1791   0.0000       4.518925       122.9662 
 1792   0.0000       4.522074       123.0519 
 1793   0.0000       4.535700       123.4227 
 1794   0.0000       4.536615       123.4476 
 1795   0.0000       4.546613       123.7196 
 1796   0.0000       4.548030       123.7582 
 1797   0.0000       4.560920       124.1089 
 1798   0.0000       4.565621       124.2369 
 1799   0.0000       4.569561       124.3441 
 1800   0.0000       4.573349       124.4471 
 1801   0.0000       4.580255       124.6351 
 1802   0.0000       4.584221       124.7430 
 1803   0.0000       4.593103       124.9847 
 1804   0.0000       4.595091       125.0388 
 1805   0.0000       4.610595       125.4607 
 1806   0.0000       4.612241       125.5055 
 1807   0.0000       4.616568       125.6232 
 1808   0.0000       4.622391       125.7817 
 1809   0.0000       4.623311       125.8067 
 1810   0.0000       4.631276       126.0234 
 1811   0.0000       4.636505       126.1657 
 1812   0.0000       4.644118       126.3729 
 1813   0.0000       4.648218       126.4844 
 1814   0.0000       4.650546       126.5478 
 1815   0.0000       4.653540       126.6293 
 1816   0.0000       4.657603       126.7398 
 1817   0.0000       4.665894       126.9654 
 1818   0.0000       4.667681       127.0141 
 1819   0.0000       4.669872       127.0737 
 1820   0.0000       4.674820       127.2083 
 1821   0.0000       4.677984       127.2944 
 1822   0.0000       4.683593       127.4471 
 1823   0.0000       4.686640       127.5300 
 1824   0.0000       4.690513       127.6353 
 1825   0.0000       4.694429       127.7419 
 1826   0.0000       4.701775       127.9418 
 1827   0.0000       4.706163       128.0612 
 1828   0.0000       4.710842       128.1885 
 1829   0.0000       4.714411       128.2856 
 1830   0.0000       4.715931       128.3270 
 1831   0.0000       4.717735       128.3761 
 1832   0.0000       4.718862       128.4068 
 1833   0.0000       4.723876       128.5432 
 1834   0.0000       4.724262       128.5537 
 1835   0.0000       4.726643       128.6185 
 1836   0.0000       4.728482       128.6685 
 1837   0.0000       4.731173       128.7418 
 1838   0.0000       4.732187       128.7694 
 1839   0.0000       4.734563       128.8340 
 1840   0.0000       4.735678       128.8644 
 1841   0.0000       4.742611       129.0530 
 1842   0.0000       4.746049       129.1466 
 1843   0.0000       4.751416       129.2926 
 1844   0.0000       4.752423       129.3200 
 1845   0.0000       4.753476       129.3487 
 1846   0.0000       4.754718       129.3825 
 1847   0.0000       4.761963       129.5796 
 1848   0.0000       4.766292       129.6974 
 1849   0.0000       4.769002       129.7712 
 1850   0.0000       4.771415       129.8368 
 1851   0.0000       4.772668       129.8709 
 1852   0.0000       4.775676       129.9528 
 1853   0.0000       4.778243       130.0226 
 1854   0.0000       4.779627       130.0603 
 1855   0.0000       4.784013       130.1796 
 1856   0.0000       4.788585       130.3040 
 1857   0.0000       4.789236       130.3217 
 1858   0.0000       4.792863       130.4204 
 1859   0.0000       4.795615       130.4953 
 1860   0.0000       4.796854       130.5290 
 1861   0.0000       4.800848       130.6377 
 1862   0.0000       4.806631       130.7951 
 1863   0.0000       4.810082       130.8890 
 1864   0.0000       4.812072       130.9431 
 1865   0.0000       4.813293       130.9764 
 1866   0.0000       4.820164       131.1633 
 1867   0.0000       4.821534       131.2006 
 1868   0.0000       4.823799       131.2622 
 1869   0.0000       4.826876       131.3460 
 1870   0.0000       4.830487       131.4442 
 1871   0.0000       4.832803       131.5073 
 1872   0.0000       4.839841       131.6988 
 1873   0.0000       4.841620       131.7472 
 1874   0.0000       4.844177       131.8168 
 1875   0.0000       4.850203       131.9807 
 1876   0.0000       4.851480       132.0155 
 1877   0.0000       4.855233       132.1176 
 1878   0.0000       4.859507       132.2339 
 1879   0.0000       4.860148       132.2513 
 1880   0.0000       4.865292       132.3913 
 1881   0.0000       4.866085       132.4129 
 1882   0.0000       4.867310       132.4462 
 1883   0.0000       4.869369       132.5023 
 1884   0.0000       4.871377       132.5569 
 1885   0.0000       4.874230       132.6345 
 1886   0.0000       4.876746       132.7030 
 1887   0.0000       4.880630       132.8087 
 1888   0.0000       4.883264       132.8804 
 1889   0.0000       4.884449       132.9126 
 1890   0.0000       4.888633       133.0265 
 1891   0.0000       4.890731       133.0836 
 1892   0.0000       4.892186       133.1232 
 1893   0.0000       4.896254       133.2338 
 1894   0.0000       4.899307       133.3169 
 1895   0.0000       4.906707       133.5183 
 1896   0.0000       4.908947       133.5792 
 1897   0.0000       4.912721       133.6819 
 1898   0.0000       4.913886       133.7136 
 1899   0.0000       4.915502       133.7576 
 1900   0.0000       4.920724       133.8997 
 1901   0.0000       4.922573       133.9500 
 1902   0.0000       4.925392       134.0267 
 1903   0.0000       4.926509       134.0571 
 1904   0.0000       4.932092       134.2090 
 1905   0.0000       4.937107       134.3455 
 1906   0.0000       4.943676       134.5243 
 1907   0.0000       4.946798       134.6092 
 1908   0.0000       4.948717       134.6614 
 1909   0.0000       4.949853       134.6923 
 1910   0.0000       4.954435       134.8170 
 1911   0.0000       4.957534       134.9014 
 1912   0.0000       4.961516       135.0097 
 1913   0.0000       4.966813       135.1539 
 1914   0.0000       4.972677       135.3134 
 1915   0.0000       4.977474       135.4440 
 1916   0.0000       4.980526       135.5270 
 1917   0.0000       4.983892       135.6186 
 1918   0.0000       4.985105       135.6516 
 1919   0.0000       4.988849       135.7535 
 1920   0.0000       4.994893       135.9180 
 1921   0.0000       4.998187       136.0076 
 1922   0.0000       5.003276       136.1461 
 1923   0.0000       5.004570       136.1813 
 1924   0.0000       5.007424       136.2589 
 1925   0.0000       5.011480       136.3693 
 1926   0.0000       5.015957       136.4911 
 1927   0.0000       5.018469       136.5595 
 1928   0.0000       5.020074       136.6032 
 1929   0.0000       5.030588       136.8893 
 1930   0.0000       5.032548       136.9426 
 1931   0.0000       5.040908       137.1701 
 1932   0.0000       5.042603       137.2162 
 1933   0.0000       5.051581       137.4605 
 1934   0.0000       5.053515       137.5131 
 1935   0.0000       5.058217       137.6411 
 1936   0.0000       5.061368       137.7268 
 1937   0.0000       5.062039       137.7451 
 1938   0.0000       5.071831       138.0115 
 1939   0.0000       5.078676       138.1978 
 1940   0.0000       5.082378       138.2985 
 1941   0.0000       5.083910       138.3402 
 1942   0.0000       5.089263       138.4859 
 1943   0.0000       5.091023       138.5338 
 1944   0.0000       5.091563       138.5485 
 1945   0.0000       5.094844       138.6378 
 1946   0.0000       5.099252       138.7577 
 1947   0.0000       5.111103       139.0802 
 1948   0.0000       5.113841       139.1547 
 1949   0.0000       5.118507       139.2817 
 1950   0.0000       5.121400       139.3604 
 1951   0.0000       5.123351       139.4135 
 1952   0.0000       5.124371       139.4412 
 1953   0.0000       5.130067       139.5962 
 1954   0.0000       5.132672       139.6671 
 1955   0.0000       5.136036       139.7586 
 1956   0.0000       5.144174       139.9801 
 1957   0.0000       5.150288       140.1465 
 1958   0.0000       5.153148       140.2243 
 1959   0.0000       5.155726       140.2944 
 1960   0.0000       5.161106       140.4408 
 1961   0.0000       5.164421       140.5311 
 1962   0.0000       5.171640       140.7275 
 1963   0.0000       5.172027       140.7380 
 1964   0.0000       5.179294       140.9358 
 1965   0.0000       5.195241       141.3697 
 1966   0.0000       5.200101       141.5020 
 1967   0.0000       5.202709       141.5729 
 1968   0.0000       5.205935       141.6607 
 1969   0.0000       5.210434       141.7831 
 1970   0.0000       5.213565       141.8683 
 1971   0.0000       5.217778       141.9830 
 1972   0.0000       5.229232       142.2946 
 1973   0.0000       5.234434       142.4362 
 1974   0.0000       5.238373       142.5434 
 1975   0.0000       5.252754       142.9347 
 1976   0.0000       5.259780       143.1259 
 1977   0.0000       5.280393       143.6868 
 1978   0.0000       5.282067       143.7324 
 1979   0.0000       5.283819       143.7800 
 1980   0.0000       5.286604       143.8558 
 1981   0.0000       5.290462       143.9608 
 1982   0.0000       5.310196       144.4978 
 1983   0.0000       5.320042       144.7657 
 1984   0.0000       5.333787       145.1397 
 1985   0.0000       5.343267       145.3977 
 1986   0.0000       5.350111       145.5839 
 1987   0.0000       5.360759       145.8737 
 1988   0.0000       5.365276       145.9966 
 1989   0.0000       5.375810       146.2832 
 1990   0.0000       5.379020       146.3706 
 1991   0.0000       5.394389       146.7888 
 1992   0.0000       5.401878       146.9926 
 1993   0.0000       5.404526       147.0646 
 1994   0.0000       5.408402       147.1701 
 1995   0.0000       5.426271       147.6563 
 1996   0.0000       5.433020       147.8400 
 1997   0.0000       5.449260       148.2819 
 1998   0.0000       5.454955       148.4369 
 1999   0.0000       5.460452       148.5865 
 2000   0.0000       5.470924       148.8714 
 2001   0.0000       5.474633       148.9723 
 2002   0.0000       5.479048       149.0925 
 2003   0.0000       5.486178       149.2865 
 2004   0.0000       5.494222       149.5054 
 2005   0.0000       5.499223       149.6415 
 2006   0.0000       5.503252       149.7511 
 2007   0.0000       5.520145       150.2108 
 2008   0.0000       5.523653       150.3062 
 2009   0.0000       5.540328       150.7600 
 2010   0.0000       5.548478       150.9818 
 2011   0.0000       5.565289       151.4392 
 2012   0.0000       5.574931       151.7016 
 2013   0.0000       5.582824       151.9164 
 2014   0.0000       5.588337       152.0664 
 2015   0.0000       5.594047       152.2218 
 2016   0.0000       5.608267       152.6087 
 2017   0.0000       5.616547       152.8340 
 2018   0.0000       5.641352       153.5090 
 2019   0.0000       5.647657       153.6806 
 2020   0.0000       5.650464       153.7570 
 2021   0.0000       5.669266       154.2686 
 2022   0.0000       5.674400       154.4083 
 2023   0.0000       5.689528       154.8199 
 2024   0.0000       5.692213       154.8930 
 2025   0.0000       5.696283       155.0037 
 2026   0.0000       5.699596       155.0939 
 2027   0.0000       5.707003       155.2954 
 2028   0.0000       5.722786       155.7249 
 2029   0.0000       5.729281       155.9017 
 2030   0.0000       5.732383       155.9861 
 2031   0.0000       5.738169       156.1435 
 2032   0.0000       5.742385       156.2582 
 2033   0.0000       5.749223       156.4443 
 2034   0.0000       5.755546       156.6164 
 2035   0.0000       5.762010       156.7923 
 2036   0.0000       5.781598       157.3253 
 2037   0.0000       5.792021       157.6089 
 2038   0.0000       5.800503       157.8397 
 2039   0.0000       5.810028       158.0989 
 2040   0.0000       5.812466       158.1652 
 2041   0.0000       5.814266       158.2142 
 2042   0.0000       5.822144       158.4286 
 2043   0.0000       5.831244       158.6762 
 2044   0.0000       5.838756       158.8806 
 2045   0.0000       5.851775       159.2349 
 2046   0.0000       5.866031       159.6228 
 2047   0.0000       5.896161       160.4427 
 2048   0.0000       5.901554       160.5894 
 2049   0.0000       5.907266       160.7449 
 2050   0.0000       5.920109       161.0943 
 2051   0.0000       5.925531       161.2419 
 2052   0.0000       5.933996       161.4722 
 2053   0.0000       5.936663       161.5448 
 2054   0.0000       5.945011       161.7720 
 2055   0.0000       5.954947       162.0424 
 2056   0.0000       5.965918       162.3409 
 2057   0.0000       5.978181       162.6746 
 2058   0.0000       5.980954       162.7500 
 2059   0.0000       5.981614       162.7680 
 2060   0.0000       5.985207       162.8658 
 2061   0.0000       5.994520       163.1192 
 2062   0.0000       6.011517       163.5817 
 2063   0.0000       6.014863       163.6728 
 2064   0.0000       6.017567       163.7463 
 2065   0.0000       6.022963       163.8932 
 2066   0.0000       6.024963       163.9476 
 2067   0.0000       6.026446       163.9879 
 2068   0.0000       6.030557       164.0998 
 2069   0.0000       6.033231       164.1725 
 2070   0.0000       6.040793       164.3783 
 2071   0.0000       6.042732       164.4311 
 2072   0.0000       6.045131       164.4964 
 2073   0.0000       6.047360       164.5570 
 2074   0.0000       6.052663       164.7013 
 2075   0.0000       6.056693       164.8110 
 2076   0.0000       6.058514       164.8605 
 2077   0.0000       6.066254       165.0712 
 2078   0.0000       6.074012       165.2823 
 2079   0.0000       6.077611       165.3802 
 2080   0.0000       6.079689       165.4367 
 2081   0.0000       6.081155       165.4766 
 2082   0.0000       6.090500       165.7309 
 2083   0.0000       6.100113       165.9925 
 2084   0.0000       6.102447       166.0560 
 2085   0.0000       6.107510       166.1938 
 2086   0.0000       6.108464       166.2198 
 2087   0.0000       6.115145       166.4016 
 2088   0.0000       6.123426       166.6269 
 2089   0.0000       6.128381       166.7617 
 2090   0.0000       6.131158       166.8373 
 2091   0.0000       6.133230       166.8937 
 2092   0.0000       6.136646       166.9866 
 2093   0.0000       6.145802       167.2358 
 2094   0.0000       6.149886       167.3469 
 2095   0.0000       6.150611       167.3666 
 2096   0.0000       6.151566       167.3926 
 2097   0.0000       6.155885       167.5102 
 2098   0.0000       6.157233       167.5468 
 2099   0.0000       6.162112       167.6796 
 2100   0.0000       6.165969       167.7845 
 2101   0.0000       6.172140       167.9525 
 2102   0.0000       6.183495       168.2614 
 2103   0.0000       6.191317       168.4743 
 2104   0.0000       6.204358       168.8292 
 2105   0.0000       6.207813       168.9232 
 2106   0.0000       6.217853       169.1964 
 2107   0.0000       6.227617       169.4621 
 2108   0.0000       6.230404       169.5379 
 2109   0.0000       6.242322       169.8622 
 2110   0.0000       6.246969       169.9887 
 2111   0.0000       6.248586       170.0327 
 2112   0.0000       6.258519       170.3030 
 2113   0.0000       6.264565       170.4675 
 2114   0.0000       6.268907       170.5856 
 2115   0.0000       6.277856       170.8291 
 2116   0.0000       6.286737       171.0708 
 2117   0.0000       6.290519       171.1737 
 2118   0.0000       6.298066       171.3791 
 2119   0.0000       6.306085       171.5973 
 2120   0.0000       6.308163       171.6539 
 2121   0.0000       6.312816       171.7804 
 2122   0.0000       6.317735       171.9143 
 2123   0.0000       6.324647       172.1024 
 2124   0.0000       6.330646       172.2656 
 2125   0.0000       6.337250       172.4453 
 2126   0.0000       6.341428       172.5590 
 2127   0.0000       6.351079       172.8216 
 2128   0.0000       6.355425       172.9399 
 2129   0.0000       6.362409       173.1300 
 2130   0.0000       6.372039       173.3920 
 2131   0.0000       6.377868       173.5506 
 2132   0.0000       6.380587       173.6246 
 2133   0.0000       6.383157       173.6945 
 2134   0.0000       6.384084       173.7197 
 2135   0.0000       6.389087       173.8559 
 2136   0.0000       6.394086       173.9919 
 2137   0.0000       6.410434       174.4368 
 2138   0.0000       6.423160       174.7831 
 2139   0.0000       6.427615       174.9043 
 2140   0.0000       6.431255       175.0033 
 2141   0.0000       6.436615       175.1492 
 2142   0.0000       6.446581       175.4204 
 2143   0.0000       6.461659       175.8307 
 2144   0.0000       6.473654       176.1571 
 2145   0.0000       6.476510       176.2348 
 2146   0.0000       6.480836       176.3525 
 2147   0.0000       6.486720       176.5126 
 2148   0.0000       6.496208       176.7708 
 2149   0.0000       6.498414       176.8308 
 2150   0.0000       6.501174       176.9059 
 2151   0.0000       6.504698       177.0018 
 2152   0.0000       6.517957       177.3626 
 2153   0.0000       6.519229       177.3972 
 2154   0.0000       6.524818       177.5493 
 2155   0.0000       6.530100       177.6931 
 2156   0.0000       6.532137       177.7485 
 2157   0.0000       6.533468       177.7847 
 2158   0.0000       6.538365       177.9180 
 2159   0.0000       6.544780       178.0925 
 2160   0.0000       6.545576       178.1142 
 2161   0.0000       6.546967       178.1520 
 2162   0.0000       6.550828       178.2571 
 2163   0.0000       6.553112       178.3193 
 2164   0.0000       6.557663       178.4431 
 2165   0.0000       6.559745       178.4997 
 2166   0.0000       6.560528       178.5211 
 2167   0.0000       6.564764       178.6363 
 2168   0.0000       6.568645       178.7419 
 2169   0.0000       6.573621       178.8773 
 2170   0.0000       6.577622       178.9862 
 2171   0.0000       6.588336       179.2777 
 2172   0.0000       6.589731       179.3157 
 2173   0.0000       6.590649       179.3407 
 2174   0.0000       6.595662       179.4771 
 2175   0.0000       6.597588       179.5295 
 2176   0.0000       6.598823       179.5631 
 2177   0.0000       6.599441       179.5799 
 2178   0.0000       6.601948       179.6481 
 2179   0.0000       6.606489       179.7717 
 2180   0.0000       6.609688       179.8588 
 2181   0.0000       6.613561       179.9642 
 2182   0.0000       6.614791       179.9976 
 2183   0.0000       6.616920       180.0556 
 2184   0.0000       6.619429       180.1238 
 2185   0.0000       6.624239       180.2547 
 2186   0.0000       6.626752       180.3231 
 2187   0.0000       6.629944       180.4099 
 2188   0.0000       6.630681       180.4300 
 2189   0.0000       6.633217       180.4990 
 2190   0.0000       6.635898       180.5720 
 2191   0.0000       6.639399       180.6672 
 2192   0.0000       6.640327       180.6925 
 2193   0.0000       6.644704       180.8116 
 2194   0.0000       6.646472       180.8597 
 2195   0.0000       6.647733       180.8940 
 2196   0.0000       6.650834       180.9784 
 2197   0.0000       6.652078       181.0122 
 2198   0.0000       6.652314       181.0187 
 2199   0.0000       6.657071       181.1481 
 2200   0.0000       6.659205       181.2062 
 2201   0.0000       6.659679       181.2191 
 2202   0.0000       6.662327       181.2911 
 2203   0.0000       6.665336       181.3730 
 2204   0.0000       6.667719       181.4378 
 2205   0.0000       6.669869       181.4964 
 2206   0.0000       6.671507       181.5409 
 2207   0.0000       6.672591       181.5704 
 2208   0.0000       6.675630       181.6531 
 2209   0.0000       6.677635       181.7077 
 2210   0.0000       6.678018       181.7181 
 2211   0.0000       6.678629       181.7347 
 2212   0.0000       6.682162       181.8309 
 2213   0.0000       6.687033       181.9634 
 2214   0.0000       6.689290       182.0248 
 2215   0.0000       6.691303       182.0796 
 2216   0.0000       6.692480       182.1116 
 2217   0.0000       6.693625       182.1428 
 2218   0.0000       6.697555       182.2497 
 2219   0.0000       6.699058       182.2906 
 2220   0.0000       6.702897       182.3951 
 2221   0.0000       6.703688       182.4166 
 2222   0.0000       6.704939       182.4507 
 2223   0.0000       6.706345       182.4889 
 2224   0.0000       6.707917       182.5317 
 2225   0.0000       6.709032       182.5620 
 2226   0.0000       6.711432       182.6274 
 2227   0.0000       6.714028       182.6980 
 2228   0.0000       6.717734       182.7988 
 2229   0.0000       6.718930       182.8314 
 2230   0.0000       6.722843       182.9378 
 2231   0.0000       6.724271       182.9767 
 2232   0.0000       6.727767       183.0718 
 2233   0.0000       6.730719       183.1522 
 2234   0.0000       6.731274       183.1673 
 2235   0.0000       6.738169       183.3549 
 2236   0.0000       6.738989       183.3772 
 2237   0.0000       6.741764       183.4527 
 2238   0.0000       6.742692       183.4780 
 2239   0.0000       6.744982       183.5403 
 2240   0.0000       6.747511       183.6091 
 2241   0.0000       6.748067       183.6242 
 2242   0.0000       6.749106       183.6525 
 2243   0.0000       6.750860       183.7002 
 2244   0.0000       6.753621       183.7754 
 2245   0.0000       6.755903       183.8375 
 2246   0.0000       6.758403       183.9055 
 2247   0.0000       6.760528       183.9633 
 2248   0.0000       6.761834       183.9988 
 2249   0.0000       6.765675       184.1034 
 2250   0.0000       6.766171       184.1169 
 2251   0.0000       6.768468       184.1794 
 2252   0.0000       6.770922       184.2462 
 2253   0.0000       6.771708       184.2676 
 2254   0.0000       6.775009       184.3574 
 2255   0.0000       6.775125       184.3605 
 2256   0.0000       6.780884       184.5172 
 2257   0.0000       6.781214       184.5262 
 2258   0.0000       6.786210       184.6622 
 2259   0.0000       6.787920       184.7087 
 2260   0.0000       6.790159       184.7696 
 2261   0.0000       6.791239       184.7990 
 2262   0.0000       6.795922       184.9264 
 2263   0.0000       6.799025       185.0109 
 2264   0.0000       6.800552       185.0524 
 2265   0.0000       6.801171       185.0693 
 2266   0.0000       6.803150       185.1231 
 2267   0.0000       6.805580       185.1893 
 2268   0.0000       6.806647       185.2183 
 2269   0.0000       6.808663       185.2731 
 2270   0.0000       6.812126       185.3674 
 2271   0.0000       6.813353       185.4008 
 2272   0.0000       6.817764       185.5208 
 2273   0.0000       6.820184       185.5866 
 2274   0.0000       6.823760       185.6840 
 2275   0.0000       6.826262       185.7520 
 2276   0.0000       6.827767       185.7930 
 2277   0.0000       6.830268       185.8610 
 2278   0.0000       6.833808       185.9574 
 2279   0.0000       6.836792       186.0386 
 2280   0.0000       6.837393       186.0549 
 2281   0.0000       6.842115       186.1834 
 2282   0.0000       6.842821       186.2026 
 2283   0.0000       6.847059       186.3179 
 2284   0.0000       6.849146       186.3747 
 2285   0.0000       6.851286       186.4330 
 2286   0.0000       6.856994       186.5883 
 2287   0.0000       6.859312       186.6514 
 2288   0.0000       6.862127       186.7280 
 2289   0.0000       6.864092       186.7814 
 2290   0.0000       6.873519       187.0379 
 2291   0.0000       6.874416       187.0624 
 2292   0.0000       6.876986       187.1323 
 2293   0.0000       6.877234       187.1390 
 2294   0.0000       6.880692       187.2331 
 2295   0.0000       6.883026       187.2966 
 2296   0.0000       6.886389       187.3882 
 2297   0.0000       6.889556       187.4744 
 2298   0.0000       6.893841       187.5910 
 2299   0.0000       6.897029       187.6777 
 2300   0.0000       6.902283       187.8207 
 2301   0.0000       6.908318       187.9849 
 2302   0.0000       6.911184       188.0629 
 2303   0.0000       6.916735       188.2139 
 2304   0.0000       6.919771       188.2966 
 2305   0.0000       6.923450       188.3967 
 2306   0.0000       6.928827       188.5430 
 2307   0.0000       6.931001       188.6021 
 2308   0.0000       6.934672       188.7020 
 2309   0.0000       6.940312       188.8555 
 2310   0.0000       6.943665       188.9467 
 2311   0.0000       6.947051       189.0389 
 2312   0.0000       6.950016       189.1196 
 2313   0.0000       6.954114       189.2311 
 2314   0.0000       6.958272       189.3442 
 2315   0.0000       6.963336       189.4820 
 2316   0.0000       6.965622       189.5442 
 2317   0.0000       6.970636       189.6806 
 2318   0.0000       6.974660       189.7901 
 2319   0.0000       6.983475       190.0300 
 2320   0.0000       6.985840       190.0944 
 2321   0.0000       6.988709       190.1724 
 2322   0.0000       6.991210       190.2405 
 2323   0.0000       6.996094       190.3734 
 2324   0.0000       6.997299       190.4062 
 2325   0.0000       7.003749       190.5817 
 2326   0.0000       7.012957       190.8323 
 2327   0.0000       7.014293       190.8686 
 2328   0.0000       7.016810       190.9371 
 2329   0.0000       7.023458       191.1180 
 2330   0.0000       7.027527       191.2287 
 2331   0.0000       7.031727       191.3430 
 2332   0.0000       7.037904       191.5111 
 2333   0.0000       7.046202       191.7369 
 2334   0.0000       7.047575       191.7743 
 2335   0.0000       7.061930       192.1649 
 2336   0.0000       7.068507       192.3439 
 2337   0.0000       7.076629       192.5649 
 2338   0.0000       7.084426       192.7770 
 2339   0.0000       7.089155       192.9057 
 2340   0.0000       7.104020       193.3102 
 2341   0.0000       7.112178       193.5322 
 2342   0.0000       7.116539       193.6509 
 2343   0.0000       7.124893       193.8782 
 2344   0.0000       7.131681       194.0629 
 2345   0.0000       7.137769       194.2286 
 2346   0.0000       7.145274       194.4328 
 2347   0.0000       7.152517       194.6299 
 2348   0.0000       7.155719       194.7170 
 2349   0.0000       7.173660       195.2052 
 2350   0.0000       7.179972       195.3770 
 2351   0.0000       7.188909       195.6202 
 2352   0.0000       7.194068       195.7605 
 2353   0.0000       7.198344       195.8769 
 2354   0.0000       7.203913       196.0284 
 2355   0.0000       7.205478       196.0710 
 2356   0.0000       7.220011       196.4665 
 2357   0.0000       7.223055       196.5493 
 2358   0.0000       7.229440       196.7231 
 2359   0.0000       7.236387       196.9121 
 2360   0.0000       7.242885       197.0889 
 2361   0.0000       7.244990       197.1462 
 2362   0.0000       7.258333       197.5093 
 2363   0.0000       7.268001       197.7723 
 2364   0.0000       7.274916       197.9605 
 2365   0.0000       7.280115       198.1020 
 2366   0.0000       7.280499       198.1124 
 2367   0.0000       7.293689       198.4714 
 2368   0.0000       7.294148       198.4839 
 2369   0.0000       7.302128       198.7010 
 2370   0.0000       7.303970       198.7511 
 2371   0.0000       7.309815       198.9102 
 2372   0.0000       7.320320       199.1960 
 2373   0.0000       7.322978       199.2684 
 2374   0.0000       7.332024       199.5145 
 2375   0.0000       7.338229       199.6834 
 2376   0.0000       7.340184       199.7366 
 2377   0.0000       7.348571       199.9648 
 2378   0.0000       7.354286       200.1203 
 2379   0.0000       7.358786       200.2427 
 2380   0.0000       7.361800       200.3248 
 2381   0.0000       7.365111       200.4149 
 2382   0.0000       7.366898       200.4635 
 2383   0.0000       7.371670       200.5933 
 2384   0.0000       7.373299       200.6377 
 2385   0.0000       7.376283       200.7189 
 2386   0.0000       7.380779       200.8412 
 2387   0.0000       7.382039       200.8755 
 2388   0.0000       7.391732       201.1393 
 2389   0.0000       7.396461       201.2679 
 2390   0.0000       7.401029       201.3922 
 2391   0.0000       7.408559       201.5971 
 2392   0.0000       7.413288       201.7258 
 2393   0.0000       7.414126       201.7486 
 2394   0.0000       7.420441       201.9205 
 2395   0.0000       7.433546       202.2771 
 2396   0.0000       7.443238       202.5408 
 2397   0.0000       7.446203       202.6215 
 2398   0.0000       7.454824       202.8561 
 2399   0.0000       7.456052       202.8895 
 2400   0.0000       7.459764       202.9905 
 2401   0.0000       7.470938       203.2946 
 2402   0.0000       7.472661       203.3414 
 2403   0.0000       7.477175       203.4643 
 2404   0.0000       7.486504       203.7181 
 2405   0.0000       7.489766       203.8069 
 2406   0.0000       7.494966       203.9484 
 2407   0.0000       7.502728       204.1596 
 2408   0.0000       7.509297       204.3384 
 2409   0.0000       7.516885       204.5449 
 2410   0.0000       7.525420       204.7771 
 2411   0.0000       7.527232       204.8264 
 2412   0.0000       7.532866       204.9797 
 2413   0.0000       7.534988       205.0374 
 2414   0.0000       7.550812       205.4680 
 2415   0.0000       7.551478       205.4861 
 2416   0.0000       7.562624       205.7895 
 2417   0.0000       7.565528       205.8685 
 2418   0.0000       7.584803       206.3930 
 2419   0.0000       7.598698       206.7711 
 2420   0.0000       7.606810       206.9918 
 2421   0.0000       7.622824       207.4276 
 2422   0.0000       7.633383       207.7149 
 2423   0.0000       7.725468       210.2207 
 2424   0.0000       7.885460       214.5743 
 2425   0.0000       7.989915       217.4166 
 2426   0.0000       8.010127       217.9666 
 2427   0.0000       8.068303       219.5497 
 2428   0.0000       8.082485       219.9356 
 2429   0.0000       8.101442       220.4514 
 2430   0.0000       8.102702       220.4857 
 2431   0.0000       8.126653       221.1375 
 2432   0.0000       8.142008       221.5553 
 2433   0.0000       8.143043       221.5835 
 2434   0.0000       8.146012       221.6643 
 2435   0.0000       8.153970       221.8808 
 2436   0.0000       8.172478       222.3844 
 2437   0.0000       8.174003       222.4259 
 2438   0.0000       8.185591       222.7413 
 2439   0.0000       8.202153       223.1919 
 2440   0.0000       8.208300       223.3592 
 2441   0.0000       8.224363       223.7963 
 2442   0.0000       8.225772       223.8346 
 2443   0.0000       8.240295       224.2298 
 2444   0.0000       8.285497       225.4598 
 2445   0.0000       8.305450       226.0028 
 2446   0.0000       8.308653       226.0899 
 2447   0.0000       8.314600       226.2518 
 2448   0.0000       8.328703       226.6355 
 2449   0.0000       8.343089       227.0270 
 2450   0.0000       8.378167       227.9815 
 2451   0.0000       8.383327       228.1219 
 2452   0.0000       8.423106       229.2044 
 2453   0.0000       8.430609       229.4085 
 2454   0.0000      12.797368       348.2341 
 2455   0.0000      12.947336       352.3149 
 2456   0.0000      13.107626       356.6766 
 2457   0.0000      13.151126       357.8603 
 2458   0.0000      13.181367       358.6832 
 2459   0.0000      13.207475       359.3937 
 2460   0.0000      13.277224       361.2916 
 2461   0.0000      13.477264       366.7350 
 2462   0.0000      13.561948       369.0394 
 2463   0.0000      13.601273       370.1095 
 2464   0.0000      13.654018       371.5447 
 2465   0.0000      13.679509       372.2384 
 2466   0.0000      13.802720       375.5911 
 2467   0.0000      13.874730       377.5506 
 2468   0.0000      13.937465       379.2577 
 2469   0.0000      14.019193       381.4816 
 2470   0.0000      14.055988       382.4829 
 2471   0.0000      14.066099       382.7580 
 2472   0.0000      14.147445       384.9716 
 2473   0.0000      14.320282       389.6747 
 2474   0.0000      14.477007       393.9394 
 2475   0.0000      14.516085       395.0028 
 2476   0.0000      14.639404       398.3584 
 2477   0.0000      14.691037       399.7634 
 2478   0.0000      14.730118       400.8269 
 2479   0.0000      14.861417       404.3997 
 2480   0.0000      14.893729       405.2790 
 2481   0.0000      14.952961       406.8908 
 2482   0.0000      15.102808       410.9683 
 2483   0.0000      15.150742       412.2726 
 2484   0.0000      15.599506       424.4841 
 2485   0.0000      16.005664       435.5363 
 2486   0.0000      16.216467       441.2725 
 2487   0.0000      17.041058       463.7108 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.331611
   1 H :    0.190724
   2 H :    0.161742
   3 C :    0.051309
   4 H :    0.155168
   5 H :    0.171916
   6 C :   -0.530938
   7 H :    0.164414
   8 H :    0.182707
   9 C :   -0.123630
  10 H :    0.229167
  11 H :    0.177813
  12 O :   -0.532186
  13 H :    0.220091
  14 O :   -0.567799
  15 H :    0.220655
  16 O :   -0.492386
  17 H :    0.185209
  18 H :    0.327440
  19 O :   -0.622241
  20 H :    0.246834
  21 H :    0.322846
  22 O :   -0.465632
  23 H :    0.280812
  24 H :    0.190504
  25 O :   -0.607141
  26 H :    0.419868
  27 H :    0.196040
  28 O :   -0.528208
  29 H :    0.290543
  30 H :    0.222208
  31 O :   -0.575815
  32 H :    0.332766
  33 H :    0.238182
  34 O :   -0.550676
  35 H :    0.309408
  36 H :    0.279373
  37 O :   -0.535026
  38 H :    0.270814
  39 H :    0.273652
  40 O :   -0.520442
  41 H :    0.281113
  42 H :    0.288598
  43 O :   -0.562864
  44 H :    0.286109
  45 H :    0.284565
  46 O :   -0.578796
  47 H :    0.281260
  48 H :    0.288422
  49 O :   -0.577519
  50 H :    0.294425
  51 H :    0.297106
  52 O :   -0.508469
  53 H :    0.239678
  54 H :    0.269155
  55 O :   -0.526808
  56 H :    0.275092
  57 H :    0.241172
  58 O :   -0.577903
  59 H :    0.265503
  60 H :    0.325317
  61 O :   -0.465241
  62 H :    0.190975
  63 H :    0.322216
  64 O :   -0.565721
  65 H :    0.338538
  66 H :    0.286109
  67 O :   -0.502118
  68 H :    0.248586
  69 H :    0.273396
  70 O :   -0.494924
  71 H :    0.177165
  72 H :    0.295410
  73 O :   -0.602796
  74 H :    0.242241
  75 H :    0.335838
  76 O :   -0.620441
  77 H :    0.306595
  78 H :    0.309072
  79 O :   -0.617185
  80 H :    0.348302
  81 H :    0.259355
  82 O :   -0.612458
  83 H :    0.291937
  84 H :    0.322348
  85 O :   -0.516132
  86 H :    0.200903
  87 H :    0.308889
  88 O :   -0.594175
  89 H :    0.310145
  90 H :    0.279960
  91 O :   -0.473606
  92 H :    0.280271
  93 H :    0.224402
  94 O :   -0.623725
  95 H :    0.305692
  96 H :    0.304150
  97 O :   -0.479660
  98 H :    0.233820
  99 H :    0.258237
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.604852
   1 H :    0.138118
   2 H :    0.152834
   3 C :   -0.396691
   4 H :    0.197083
   5 H :    0.185535
   6 C :   -0.408634
   7 H :    0.142265
   8 H :    0.210671
   9 C :   -0.674317
  10 H :    0.155371
  11 H :    0.160205
  12 O :    0.234467
  13 H :    0.067641
  14 O :    0.328896
  15 H :   -0.064093
  16 O :    0.323741
  17 H :   -0.241106
  18 H :   -0.078063
  19 O :    0.251775
  20 H :   -0.145578
  21 H :   -0.144567
  22 O :    0.306368
  23 H :   -0.152280
  24 H :   -0.132588
  25 O :    0.204463
  26 H :   -0.027167
  27 H :   -0.150611
  28 O :    0.189854
  29 H :   -0.087855
  30 H :   -0.109156
  31 O :    0.286403
  32 H :   -0.110268
  33 H :   -0.228999
  34 O :    0.210475
  35 H :   -0.062876
  36 H :   -0.055395
  37 O :    0.143132
  38 H :   -0.122025
  39 H :   -0.052821
  40 O :    0.286171
  41 H :   -0.060928
  42 H :   -0.086038
  43 O :    0.225228
  44 H :   -0.105387
  45 H :   -0.064257
  46 O :    0.225786
  47 H :   -0.155766
  48 H :   -0.091407
  49 O :    0.245699
  50 H :   -0.059860
  51 H :   -0.147289
  52 O :    0.211080
  53 H :   -0.163767
  54 H :   -0.052117
  55 O :    0.234387
  56 H :   -0.104309
  57 H :   -0.155727
  58 O :    0.154293
  59 H :   -0.115532
  60 H :   -0.066052
  61 O :    0.321957
  62 H :   -0.216118
  63 H :   -0.011569
  64 O :    0.235642
  65 H :   -0.060400
  66 H :   -0.041658
  67 O :    0.337694
  68 H :   -0.186052
  69 H :   -0.099555
  70 O :    0.258769
  71 H :   -0.174965
  72 H :   -0.155355
  73 O :    0.230402
  74 H :   -0.190177
  75 H :   -0.134037
  76 O :    0.274894
  77 H :   -0.169639
  78 H :   -0.092498
  79 O :    0.155920
  80 H :   -0.009748
  81 H :   -0.143554
  82 O :    0.181646
  83 H :   -0.085684
  84 H :   -0.120783
  85 O :    0.295763
  86 H :   -0.210876
  87 H :   -0.151155
  88 O :    0.164832
  89 H :   -0.090207
  90 H :   -0.051548
  91 O :    0.383620
  92 H :   -0.150062
  93 H :   -0.167366
  94 O :    0.134219
  95 H :   -0.080412
  96 H :   -0.170274
  97 O :    0.193705
  98 H :   -0.103473
  99 H :   -0.095463
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.584237  s :     2.584237
      pz      :     0.746996  p :     2.523727
      px      :     0.898449
      py      :     0.878282
      dz2     :     0.201385  d :     1.028124
      dxz     :     0.235227
      dyz     :     0.235510
      dx2y2   :     0.169901
      dxy     :     0.186102
      f0      :     0.110146  f :     0.468763
      f+1     :     0.068213
      f-1     :     0.056778
      f+2     :     0.070906
      f-2     :     0.070726
      f+3     :     0.043864
      f-3     :     0.048131
  1 H s       :     0.678986  s :     0.678986
      pz      :     0.040972  p :     0.153655
      px      :     0.065003
      py      :     0.047680
      dz2     :     0.003876  d :     0.029241
      dxz     :     0.006700
      dyz     :     0.003035
      dx2y2   :     0.007175
      dxy     :     0.008455
  2 H s       :     0.674496  s :     0.674496
      pz      :     0.044654  p :     0.144986
      px      :     0.042676
      py      :     0.057656
      dz2     :     0.005139  d :     0.027685
      dxz     :     0.003304
      dyz     :     0.007822
      dx2y2   :     0.004692
      dxy     :     0.006727
  3 C s       :     2.580018  s :     2.580018
      pz      :     0.876094  p :     2.609051
      px      :     0.869495
      py      :     0.863462
      dz2     :     0.139536  d :     0.859685
      dxz     :     0.201071
      dyz     :     0.184793
      dx2y2   :     0.149727
      dxy     :     0.184557
      f0      :     0.058440  f :     0.347938
      f+1     :     0.040397
      f-1     :     0.041081
      f+2     :     0.049102
      f-2     :     0.062509
      f+3     :     0.052238
      f-3     :     0.044172
  4 H s       :     0.636574  s :     0.636574
      pz      :     0.051035  p :     0.140199
      px      :     0.052600
      py      :     0.036564
      dz2     :     0.005964  d :     0.026144
      dxz     :     0.007052
      dyz     :     0.003449
      dx2y2   :     0.004263
      dxy     :     0.005416
  5 H s       :     0.644552  s :     0.644552
      pz      :     0.043235  p :     0.143481
      px      :     0.041512
      py      :     0.058734
      dz2     :     0.003988  d :     0.026432
      dxz     :     0.003490
      dyz     :     0.006177
      dx2y2   :     0.005907
      dxy     :     0.006869
  6 C s       :     2.573327  s :     2.573327
      pz      :     0.872026  p :     2.606098
      px      :     0.872352
      py      :     0.861720
      dz2     :     0.141076  d :     0.871606
      dxz     :     0.211871
      dyz     :     0.200795
      dx2y2   :     0.130770
      dxy     :     0.187095
      f0      :     0.068139  f :     0.357603
      f+1     :     0.042294
      f-1     :     0.037442
      f+2     :     0.043805
      f-2     :     0.069924
      f+3     :     0.058889
      f-3     :     0.037110
  7 H s       :     0.660077  s :     0.660077
      pz      :     0.056361  p :     0.165119
      px      :     0.046182
      py      :     0.062576
      dz2     :     0.006791  d :     0.032540
      dxz     :     0.004462
      dyz     :     0.008774
      dx2y2   :     0.005235
      dxy     :     0.007277
  8 H s       :     0.632295  s :     0.632295
      pz      :     0.040557  p :     0.133155
      px      :     0.046839
      py      :     0.045759
      dz2     :     0.003601  d :     0.023879
      dxz     :     0.004112
      dyz     :     0.004834
      dx2y2   :     0.006007
      dxy     :     0.005325
  9 C s       :     2.591682  s :     2.591682
      pz      :     0.843467  p :     2.547108
      px      :     0.911293
      py      :     0.792348
      dz2     :     0.177328  d :     1.055104
      dxz     :     0.180832
      dyz     :     0.228068
      dx2y2   :     0.209764
      dxy     :     0.259113
      f0      :     0.044730  f :     0.480423
      f+1     :     0.022798
      f-1     :     0.093688
      f+2     :     0.073600
      f-2     :     0.081754
      f+3     :     0.097796
      f-3     :     0.066057
 10 H s       :     0.669927  s :     0.669927
      pz      :     0.042489  p :     0.148040
      px      :     0.060741
      py      :     0.044810
      dz2     :     0.004135  d :     0.026662
      dxz     :     0.004319
      dyz     :     0.004452
      dx2y2   :     0.006893
      dxy     :     0.006863
 11 H s       :     0.670200  s :     0.670200
      pz      :     0.067122  p :     0.143799
      px      :     0.041526
      py      :     0.035151
      dz2     :     0.008313  d :     0.025795
      dxz     :     0.007685
      dyz     :     0.006383
      dx2y2   :     0.001327
      dxy     :     0.002088
 12 O s       :     3.174904  s :     3.174904
      pz      :     1.489424  p :     4.228442
      px      :     1.407878
      py      :     1.331140
      dz2     :     0.064180  d :     0.295440
      dxz     :     0.032711
      dyz     :     0.066269
      dx2y2   :     0.048770
      dxy     :     0.083510
      f0      :     0.005905  f :     0.066747
      f+1     :     0.002187
      f-1     :     0.016419
      f+2     :     0.009944
      f-2     :     0.013625
      f+3     :     0.010665
      f-3     :     0.008002
 13 H s       :     0.558722  s :     0.558722
      pz      :     0.094058  p :     0.293805
      px      :     0.122061
      py      :     0.077686
      dz2     :     0.011817  d :     0.079832
      dxz     :     0.017710
      dyz     :     0.011783
      dx2y2   :     0.020649
      dxy     :     0.017873
 14 O s       :     3.103370  s :     3.103370
      pz      :     1.378267  p :     4.165974
      px      :     1.500939
      py      :     1.286769
      dz2     :     0.093538  d :     0.324928
      dxz     :     0.078011
      dyz     :     0.084657
      dx2y2   :     0.030289
      dxy     :     0.038434
      f0      :     0.018877  f :     0.076831
      f+1     :     0.013927
      f-1     :     0.018324
      f+2     :     0.008186
      f-2     :     0.011255
      f+3     :     0.003332
      f-3     :     0.002931
 15 H s       :     0.571485  s :     0.571485
      pz      :     0.093835  p :     0.393210
      px      :     0.108848
      py      :     0.190527
      dz2     :     0.008726  d :     0.099398
      dxz     :     0.004571
      dyz     :     0.027589
      dx2y2   :     0.028191
      dxy     :     0.030322
 16 O s       :     3.157755  s :     3.157755
      pz      :     1.609030  p :     4.392172
      px      :     1.430617
      py      :     1.352525
      dz2     :     0.019175  d :     0.107319
      dxz     :     0.005312
      dyz     :     0.011938
      dx2y2   :     0.045187
      dxy     :     0.025706
      f0      :     0.001914  f :     0.019012
      f+1     :     0.001902
      f-1     :     0.001937
      f+2     :     0.001742
      f-2     :     0.000530
      f+3     :     0.003688
      f-3     :     0.007298
 17 H s       :     0.627394  s :     0.627394
      pz      :     0.143771  p :     0.497354
      px      :     0.121053
      py      :     0.232531
      dz2     :     0.013132  d :     0.116358
      dxz     :     0.003378
      dyz     :     0.038983
      dx2y2   :     0.024504
      dxy     :     0.036361
 18 H s       :     0.599021  s :     0.599021
      pz      :     0.108232  p :     0.385478
      px      :     0.193699
      py      :     0.083548
      dz2     :     0.008233  d :     0.093563
      dxz     :     0.027642
      dyz     :     0.005202
      dx2y2   :     0.029991
      dxy     :     0.022495
 19 O s       :     3.187751  s :     3.187751
      pz      :     1.559875  p :     4.423840
      px      :     1.508301
      py      :     1.355664
      dz2     :     0.018176  d :     0.117413
      dxz     :     0.029347
      dyz     :     0.014307
      dx2y2   :     0.037046
      dxy     :     0.018537
      f0      :     0.001793  f :     0.019220
      f+1     :     0.001466
      f-1     :     0.002208
      f+2     :     0.003732
      f-2     :     0.003210
      f+3     :     0.000902
      f-3     :     0.005909
 20 H s       :     0.612405  s :     0.612405
      pz      :     0.107832  p :     0.433724
      px      :     0.097967
      py      :     0.227925
      dz2     :     0.008674  d :     0.099450
      dxz     :     0.000456
      dyz     :     0.034829
      dx2y2   :     0.023920
      dxy     :     0.031570
 21 H s       :     0.598092  s :     0.598092
      pz      :     0.150533  p :     0.453342
      px      :     0.199171
      py      :     0.103639
      dz2     :     0.020326  d :     0.093133
      dxz     :     0.022537
      dyz     :     0.011763
      dx2y2   :     0.022165
      dxy     :     0.016342
 22 O s       :     3.174325  s :     3.174325
      pz      :     1.627449  p :     4.397964
      px      :     1.373918
      py      :     1.396597
      dz2     :     0.013663  d :     0.099857
      dxz     :     0.010751
      dyz     :     0.013418
      dx2y2   :     0.044697
      dxy     :     0.017329
      f0      :     0.002035  f :     0.021487
      f+1     :     0.000742
      f-1     :     0.001415
      f+2     :     0.003741
      f-2     :     0.001679
      f+3     :     0.007753
      f-3     :     0.004120
 23 H s       :     0.603164  s :     0.603164
      pz      :     0.128217  p :     0.448716
      px      :     0.228305
      py      :     0.092194
      dz2     :     0.012967  d :     0.100400
      dxz     :     0.033061
      dyz     :     0.002358
      dx2y2   :     0.023537
      dxy     :     0.028476
 24 H s       :     0.634624  s :     0.634624
      pz      :     0.125418  p :     0.393112
      px      :     0.093025
      py      :     0.174668
      dz2     :     0.010464  d :     0.104851
      dxz     :     0.003608
      dyz     :     0.034059
      dx2y2   :     0.030295
      dxy     :     0.026425
 25 O s       :     3.218320  s :     3.218320
      pz      :     1.399078  p :     4.456584
      px      :     1.555080
      py      :     1.502426
      dz2     :     0.014475  d :     0.102074
      dxz     :     0.019596
      dyz     :     0.031936
      dx2y2   :     0.012717
      dxy     :     0.023350
      f0      :     0.001969  f :     0.018559
      f+1     :     0.002210
      f-1     :     0.003004
      f+2     :     0.003180
      f-2     :     0.003995
      f+3     :     0.002968
      f-3     :     0.001232
 26 H s       :     0.544574  s :     0.544574
      pz      :     0.187414  p :     0.408198
      px      :     0.114378
      py      :     0.106406
      dz2     :     0.020524  d :     0.074395
      dxz     :     0.018648
      dyz     :     0.018902
      dx2y2   :     0.007449
      dxy     :     0.008872
 27 H s       :     0.645177  s :     0.645177
      pz      :     0.115221  p :     0.399266
      px      :     0.117408
      py      :     0.166637
      dz2     :     0.023031  d :     0.106168
      dxz     :     0.012822
      dyz     :     0.024810
      dx2y2   :     0.022077
      dxy     :     0.023428
 28 O s       :     3.213762  s :     3.213762
      pz      :     1.334589  p :     4.493189
      px      :     1.545057
      py      :     1.613543
      dz2     :     0.011769  d :     0.085734
      dxz     :     0.037621
      dyz     :     0.017126
      dx2y2   :     0.005139
      dxy     :     0.014079
      f0      :     0.001435  f :     0.017460
      f+1     :     0.006191
      f-1     :     0.000825
      f+2     :     0.002966
      f-2     :     0.004387
      f+3     :     0.000907
      f-3     :     0.000750
 29 H s       :     0.612242  s :     0.612242
      pz      :     0.114478  p :     0.385694
      px      :     0.135374
      py      :     0.135843
      dz2     :     0.020743  d :     0.089918
      dxz     :     0.020447
      dyz     :     0.017687
      dx2y2   :     0.016020
      dxy     :     0.015020
 30 H s       :     0.629205  s :     0.629205
      pz      :     0.134338  p :     0.380934
      px      :     0.138759
      py      :     0.107837
      dz2     :     0.026576  d :     0.099016
      dxz     :     0.028353
      dyz     :     0.023090
      dx2y2   :     0.010123
      dxy     :     0.010874
 31 O s       :     3.156130  s :     3.156130
      pz      :     1.541312  p :     4.472441
      px      :     1.568066
      py      :     1.363063
      dz2     :     0.008104  d :     0.069671
      dxz     :     0.009620
      dyz     :     0.014206
      dx2y2   :     0.013218
      dxy     :     0.024524
      f0      :     0.000642  f :     0.015355
      f+1     :     0.001646
      f-1     :     0.002872
      f+2     :     0.000348
      f-2     :     0.004052
      f+3     :     0.004436
      f-3     :     0.001359
 32 H s       :     0.620438  s :     0.620438
      pz      :     0.141905  p :     0.386515
      px      :     0.142537
      py      :     0.102073
      dz2     :     0.027530  d :     0.103315
      dxz     :     0.020767
      dyz     :     0.016959
      dx2y2   :     0.020179
      dxy     :     0.017879
 33 H s       :     0.640308  s :     0.640308
      pz      :     0.121831  p :     0.473817
      px      :     0.151678
      py      :     0.200308
      dz2     :     0.010860  d :     0.114874
      dxz     :     0.007632
      dyz     :     0.032076
      dx2y2   :     0.030630
      dxy     :     0.033674
 34 O s       :     3.232100  s :     3.232100
      pz      :     1.400119  p :     4.450400
      px      :     1.584512
      py      :     1.465769
      dz2     :     0.010875  d :     0.085298
      dxz     :     0.022401
      dyz     :     0.019487
      dx2y2   :     0.017252
      dxy     :     0.015282
      f0      :     0.003232  f :     0.021726
      f+1     :     0.004742
      f-1     :     0.000393
      f+2     :     0.004310
      f-2     :     0.004668
      f+3     :     0.003639
      f-3     :     0.000741
 35 H s       :     0.614117  s :     0.614117
      pz      :     0.134447  p :     0.355800
      px      :     0.133672
      py      :     0.087681
      dz2     :     0.027035  d :     0.092959
      dxz     :     0.026641
      dyz     :     0.019525
      dx2y2   :     0.010667
      dxy     :     0.009090
 36 H s       :     0.618034  s :     0.618034
      pz      :     0.089755  p :     0.347164
      px      :     0.111751
      py      :     0.145659
      dz2     :     0.016327  d :     0.090197
      dxz     :     0.010390
      dyz     :     0.018921
      dx2y2   :     0.022163
      dxy     :     0.022396
 37 O s       :     3.238744  s :     3.238744
      pz      :     1.495900  p :     4.538817
      px      :     1.612106
      py      :     1.430811
      dz2     :     0.012387  d :     0.062379
      dxz     :     0.017953
      dyz     :     0.009430
      dx2y2   :     0.020601
      dxy     :     0.002007
      f0      :     0.001089  f :     0.016928
      f+1     :     0.004287
      f-1     :     0.002339
      f+2     :     0.003952
      f-2     :     0.000331
      f+3     :     0.000826
      f-3     :     0.004103
 38 H s       :     0.624063  s :     0.624063
      pz      :     0.168962  p :     0.400921
      px      :     0.143900
      py      :     0.088058
      dz2     :     0.030928  d :     0.097041
      dxz     :     0.026389
      dyz     :     0.018374
      dx2y2   :     0.011727
      dxy     :     0.009623
 39 H s       :     0.617455  s :     0.617455
      pz      :     0.086167  p :     0.346167
      px      :     0.094724
      py      :     0.165276
      dz2     :     0.011261  d :     0.089199
      dxz     :     0.002035
      dyz     :     0.024834
      dx2y2   :     0.024112
      dxy     :     0.026957
 40 O s       :     3.186733  s :     3.186733
      pz      :     1.487590  p :     4.408446
      px      :     1.380577
      py      :     1.540279
      dz2     :     0.035240  d :     0.100131
      dxz     :     0.026913
      dyz     :     0.005908
      dx2y2   :     0.005282
      dxy     :     0.026788
      f0      :     0.003164  f :     0.018518
      f+1     :     0.004588
      f-1     :     0.001400
      f+2     :     0.002598
      f-2     :     0.002531
      f+3     :     0.002431
      f-3     :     0.001808
 41 H s       :     0.611161  s :     0.611161
      pz      :     0.092609  p :     0.355015
      px      :     0.120589
      py      :     0.141817
      dz2     :     0.008254  d :     0.094752
      dxz     :     0.017184
      dyz     :     0.013798
      dx2y2   :     0.031456
      dxy     :     0.024059
 42 H s       :     0.617248  s :     0.617248
      pz      :     0.153647  p :     0.369515
      px      :     0.116316
      py      :     0.099552
      dz2     :     0.030300  d :     0.099275
      dxz     :     0.024425
      dyz     :     0.017496
      dx2y2   :     0.011479
      dxy     :     0.015575
 43 O s       :     3.211030  s :     3.211030
      pz      :     1.327595  p :     4.430867
      px      :     1.451675
      py      :     1.651596
      dz2     :     0.026424  d :     0.112742
      dxz     :     0.035490
      dyz     :     0.010845
      dx2y2   :     0.033921
      dxy     :     0.006062
      f0      :     0.004626  f :     0.020133
      f+1     :     0.006002
      f-1     :     0.000741
      f+2     :     0.004637
      f-2     :     0.000559
      f+3     :     0.002609
      f-3     :     0.000958
 44 H s       :     0.596561  s :     0.596561
      pz      :     0.115277  p :     0.417467
      px      :     0.195399
      py      :     0.106792
      dz2     :     0.017697  d :     0.091359
      dxz     :     0.021386
      dyz     :     0.008643
      dx2y2   :     0.020425
      dxy     :     0.023209
 45 H s       :     0.614128  s :     0.614128
      pz      :     0.146529  p :     0.355888
      px      :     0.101748
      py      :     0.107611
      dz2     :     0.028106  d :     0.094241
      dxz     :     0.030028
      dyz     :     0.029086
      dx2y2   :     0.002998
      dxy     :     0.004023
 46 O s       :     3.200269  s :     3.200269
      pz      :     1.527357  p :     4.461444
      px      :     1.304360
      py      :     1.629727
      dz2     :     0.018935  d :     0.093381
      dxz     :     0.030932
      dyz     :     0.006893
      dx2y2   :     0.026232
      dxy     :     0.010390
      f0      :     0.003012  f :     0.019120
      f+1     :     0.003522
      f-1     :     0.001220
      f+2     :     0.003816
      f-2     :     0.003904
      f+3     :     0.000966
      f-3     :     0.002680
 47 H s       :     0.629172  s :     0.629172
      pz      :     0.167760  p :     0.415253
      px      :     0.109383
      py      :     0.138110
      dz2     :     0.033337  d :     0.111342
      dxz     :     0.022121
      dyz     :     0.022598
      dx2y2   :     0.017189
      dxy     :     0.016096
 48 H s       :     0.607810  s :     0.607810
      pz      :     0.119781  p :     0.389454
      px      :     0.158872
      py      :     0.110801
      dz2     :     0.011716  d :     0.094143
      dxz     :     0.029685
      dyz     :     0.005500
      dx2y2   :     0.019763
      dxy     :     0.027480
 49 O s       :     3.200735  s :     3.200735
      pz      :     1.368707  p :     4.437557
      px      :     1.464882
      py      :     1.603969
      dz2     :     0.034169  d :     0.093827
      dxz     :     0.016788
      dyz     :     0.015164
      dx2y2   :     0.007779
      dxy     :     0.019927
      f0      :     0.006318  f :     0.022182
      f+1     :     0.004713
      f-1     :     0.001918
      f+2     :     0.001418
      f-2     :     0.003240
      f+3     :     0.001669
      f-3     :     0.002906
 50 H s       :     0.610014  s :     0.610014
      pz      :     0.080211  p :     0.355322
      px      :     0.162624
      py      :     0.112487
      dz2     :     0.013566  d :     0.094524
      dxz     :     0.020625
      dyz     :     0.005966
      dx2y2   :     0.027291
      dxy     :     0.027075
 51 H s       :     0.605239  s :     0.605239
      pz      :     0.226951  p :     0.442098
      px      :     0.105166
      py      :     0.109981
      dz2     :     0.032500  d :     0.099952
      dxz     :     0.031037
      dyz     :     0.031628
      dx2y2   :     0.001925
      dxy     :     0.002861
 52 O s       :     3.198895  s :     3.198895
      pz      :     1.582270  p :     4.481786
      px      :     1.393753
      py      :     1.505763
      dz2     :     0.008904  d :     0.089747
      dxz     :     0.015172
      dyz     :     0.012404
      dx2y2   :     0.011760
      dxy     :     0.041506
      f0      :     0.002557  f :     0.018492
      f+1     :     0.001594
      f-1     :     0.000478
      f+2     :     0.000241
      f-2     :     0.005194
      f+3     :     0.004190
      f-3     :     0.004238
 53 H s       :     0.635305  s :     0.635305
      pz      :     0.128995  p :     0.422435
      px      :     0.150737
      py      :     0.142703
      dz2     :     0.018562  d :     0.106027
      dxz     :     0.019931
      dyz     :     0.016558
      dx2y2   :     0.025487
      dxy     :     0.025488
 54 H s       :     0.601646  s :     0.601646
      pz      :     0.101702  p :     0.363760
      px      :     0.130692
      py      :     0.131366
      dz2     :     0.013904  d :     0.086710
      dxz     :     0.015086
      dyz     :     0.015414
      dx2y2   :     0.020622
      dxy     :     0.021684
 55 O s       :     3.191047  s :     3.191047
      pz      :     1.604606  p :     4.489339
      px      :     1.324053
      py      :     1.560679
      dz2     :     0.006356  d :     0.069078
      dxz     :     0.018136
      dyz     :     0.005177
      dx2y2   :     0.020951
      dxy     :     0.018459
      f0      :     0.002288  f :     0.016149
      f+1     :     0.000155
      f-1     :     0.000468
      f+2     :     0.004394
      f-2     :     0.004023
      f+3     :     0.003900
      f-3     :     0.000921
 56 H s       :     0.629542  s :     0.629542
      pz      :     0.129547  p :     0.375964
      px      :     0.143261
      py      :     0.103155
      dz2     :     0.016670  d :     0.098803
      dxz     :     0.029931
      dyz     :     0.005751
      dx2y2   :     0.019358
      dxy     :     0.027093
 57 H s       :     0.636026  s :     0.636026
      pz      :     0.133444  p :     0.414321
      px      :     0.116377
      py      :     0.164500
      dz2     :     0.015376  d :     0.105380
      dxz     :     0.017679
      dyz     :     0.019823
      dx2y2   :     0.031490
      dxy     :     0.021012
 58 O s       :     3.222690  s :     3.222690
      pz      :     1.508888  p :     4.513195
      px      :     1.659707
      py      :     1.344601
      dz2     :     0.021930  d :     0.092256
      dxz     :     0.009335
      dyz     :     0.026624
      dx2y2   :     0.027004
      dxy     :     0.007363
      f0      :     0.001288  f :     0.017565
      f+1     :     0.002003
      f-1     :     0.005884
      f+2     :     0.001717
      f-2     :     0.002126
      f+3     :     0.001202
      f-3     :     0.003345
 59 H s       :     0.604835  s :     0.604835
      pz      :     0.091938  p :     0.416411
      px      :     0.106700
      py      :     0.217773
      dz2     :     0.007883  d :     0.094286
      dxz     :     0.000250
      dyz     :     0.029782
      dx2y2   :     0.023948
      dxy     :     0.032423
 60 H s       :     0.613526  s :     0.613526
      pz      :     0.168005  p :     0.363595
      px      :     0.114904
      py      :     0.080685
      dz2     :     0.028883  d :     0.088931
      dxz     :     0.022928
      dyz     :     0.018765
      dx2y2   :     0.009702
      dxy     :     0.008652
 61 O s       :     3.174115  s :     3.174115
      pz      :     1.399000  p :     4.400491
      px      :     1.580165
      py      :     1.421326
      dz2     :     0.031259  d :     0.086467
      dxz     :     0.011377
      dyz     :     0.011855
      dx2y2   :     0.023130
      dxy     :     0.008846
      f0      :     0.005376  f :     0.016970
      f+1     :     0.002347
      f-1     :     0.002622
      f+2     :     0.002230
      f-2     :     0.000266
      f+3     :     0.001735
      f-3     :     0.002394
 62 H s       :     0.655236  s :     0.655236
      pz      :     0.188192  p :     0.440595
      px      :     0.140763
      py      :     0.111641
      dz2     :     0.038346  d :     0.120287
      dxz     :     0.040669
      dyz     :     0.035212
      dx2y2   :     0.003098
      dxy     :     0.002962
 63 H s       :     0.596591  s :     0.596591
      pz      :     0.072011  p :     0.328498
      px      :     0.095606
      py      :     0.160881
      dz2     :     0.012131  d :     0.086480
      dxz     :     0.003442
      dyz     :     0.020624
      dx2y2   :     0.024204
      dxy     :     0.026079
 64 O s       :     3.222009  s :     3.222009
      pz      :     1.498858  p :     4.421068
      px      :     1.390346
      py      :     1.531864
      dz2     :     0.012854  d :     0.101725
      dxz     :     0.030126
      dyz     :     0.015209
      dx2y2   :     0.008984
      dxy     :     0.034552
      f0      :     0.001927  f :     0.019556
      f+1     :     0.005139
      f-1     :     0.001361
      f+2     :     0.002354
      f-2     :     0.004168
      f+3     :     0.002704
      f-3     :     0.001904
 65 H s       :     0.611959  s :     0.611959
      pz      :     0.153310  p :     0.354754
      px      :     0.106001
      py      :     0.095443
      dz2     :     0.029887  d :     0.093687
      dxz     :     0.023325
      dyz     :     0.018442
      dx2y2   :     0.009358
      dxy     :     0.012675
 66 H s       :     0.604782  s :     0.604782
      pz      :     0.094273  p :     0.345040
      px      :     0.117013
      py      :     0.133755
      dz2     :     0.008456  d :     0.091836
      dxz     :     0.017723
      dyz     :     0.013350
      dx2y2   :     0.029079
      dxy     :     0.023228
 67 O s       :     3.153196  s :     3.153196
      pz      :     1.487347  p :     4.392088
      px      :     1.455996
      py      :     1.448744
      dz2     :     0.013616  d :     0.095619
      dxz     :     0.029754
      dyz     :     0.026880
      dx2y2   :     0.010288
      dxy     :     0.015081
      f0      :     0.002909  f :     0.021403
      f+1     :     0.003792
      f-1     :     0.002857
      f+2     :     0.004024
      f-2     :     0.004776
      f+3     :     0.000564
      f-3     :     0.002482
 68 H s       :     0.627907  s :     0.627907
      pz      :     0.171328  p :     0.450174
      px      :     0.109346
      py      :     0.169500
      dz2     :     0.028119  d :     0.107971
      dxz     :     0.016832
      dyz     :     0.025779
      dx2y2   :     0.019924
      dxy     :     0.017318
 69 H s       :     0.620305  s :     0.620305
      pz      :     0.122435  p :     0.377493
      px      :     0.146152
      py      :     0.108906
      dz2     :     0.014231  d :     0.101758
      dxz     :     0.023713
      dyz     :     0.014068
      dx2y2   :     0.029402
      dxy     :     0.020343
 70 O s       :     3.171216  s :     3.171216
      pz      :     1.546397  p :     4.479156
      px      :     1.296688
      py      :     1.636071
      dz2     :     0.010561  d :     0.074593
      dxz     :     0.032108
      dyz     :     0.005194
      dx2y2   :     0.018297
      dxy     :     0.008434
      f0      :     0.001836  f :     0.016265
      f+1     :     0.005021
      f-1     :     0.000322
      f+2     :     0.003910
      f-2     :     0.001969
      f+3     :     0.001013
      f-3     :     0.002195
 71 H s       :     0.639465  s :     0.639465
      pz      :     0.175616  p :     0.425234
      px      :     0.118420
      py      :     0.131198
      dz2     :     0.030999  d :     0.110266
      dxz     :     0.024539
      dyz     :     0.021785
      dx2y2   :     0.013777
      dxy     :     0.019166
 72 H s       :     0.612380  s :     0.612380
      pz      :     0.126073  p :     0.444880
      px      :     0.193192
      py      :     0.125614
      dz2     :     0.011000  d :     0.098095
      dxz     :     0.029473
      dyz     :     0.005708
      dx2y2   :     0.022431
      dxy     :     0.029483
 73 O s       :     3.184477  s :     3.184477
      pz      :     1.567062  p :     4.494545
      px      :     1.605025
      py      :     1.322458
      dz2     :     0.006025  d :     0.073323
      dxz     :     0.002602
      dyz     :     0.032473
      dx2y2   :     0.014705
      dxy     :     0.017518
      f0      :     0.001776  f :     0.017254
      f+1     :     0.000720
      f-1     :     0.002725
      f+2     :     0.003942
      f-2     :     0.003691
      f+3     :     0.003068
      f-3     :     0.001332
 74 H s       :     0.636445  s :     0.636445
      pz      :     0.134432  p :     0.444829
      px      :     0.151918
      py      :     0.158479
      dz2     :     0.011876  d :     0.108902
      dxz     :     0.011764
      dyz     :     0.027062
      dx2y2   :     0.031597
      dxy     :     0.026604
 75 H s       :     0.619230  s :     0.619230
      pz      :     0.159187  p :     0.416695
      px      :     0.111204
      py      :     0.146304
      dz2     :     0.025356  d :     0.098111
      dxz     :     0.013398
      dyz     :     0.024596
      dx2y2   :     0.014273
      dxy     :     0.020489
 76 O s       :     3.167239  s :     3.167239
      pz      :     1.574513  p :     4.437093
      px      :     1.427834
      py      :     1.434746
      dz2     :     0.011478  d :     0.102127
      dxz     :     0.028616
      dyz     :     0.015066
      dx2y2   :     0.015413
      dxy     :     0.031554
      f0      :     0.002579  f :     0.018647
      f+1     :     0.000973
      f-1     :     0.000689
      f+2     :     0.003414
      f-2     :     0.005811
      f+3     :     0.002611
      f-3     :     0.002570
 77 H s       :     0.615630  s :     0.615630
      pz      :     0.122104  p :     0.453637
      px      :     0.128204
      py      :     0.203329
      dz2     :     0.012208  d :     0.100372
      dxz     :     0.010863
      dyz     :     0.024822
      dx2y2   :     0.030081
      dxy     :     0.022397
 78 H s       :     0.624472  s :     0.624472
      pz      :     0.135908  p :     0.369533
      px      :     0.141248
      py      :     0.092376
      dz2     :     0.020503  d :     0.098493
      dxz     :     0.024778
      dyz     :     0.012658
      dx2y2   :     0.022842
      dxy     :     0.017713
 79 O s       :     3.232652  s :     3.232652
      pz      :     1.346225  p :     4.508813
      px      :     1.683740
      py      :     1.478848
      dz2     :     0.019034  d :     0.082858
      dxz     :     0.005579
      dyz     :     0.029554
      dx2y2   :     0.022854
      dxy     :     0.005836
      f0      :     0.003679  f :     0.019757
      f+1     :     0.001704
      f-1     :     0.004773
      f+2     :     0.004969
      f-2     :     0.001520
      f+3     :     0.000759
      f-3     :     0.002354
 80 H s       :     0.591164  s :     0.591164
      pz      :     0.132258  p :     0.333259
      px      :     0.103262
      py      :     0.097740
      dz2     :     0.024689  d :     0.085325
      dxz     :     0.023749
      dyz     :     0.025911
      dx2y2   :     0.005289
      dxy     :     0.005685
 81 H s       :     0.605834  s :     0.605834
      pz      :     0.106079  p :     0.438343
      px      :     0.117007
      py      :     0.215256
      dz2     :     0.019255  d :     0.099377
      dxz     :     0.009100
      dyz     :     0.022711
      dx2y2   :     0.021163
      dxy     :     0.027149
 82 O s       :     3.221021  s :     3.221021
      pz      :     1.463071  p :     4.486647
      px      :     1.533971
      py      :     1.489606
      dz2     :     0.034085  d :     0.091517
      dxz     :     0.013937
      dyz     :     0.009053
      dx2y2   :     0.012346
      dxy     :     0.022097
      f0      :     0.005452  f :     0.019169
      f+1     :     0.003629
      f-1     :     0.002808
      f+2     :     0.000686
      f-2     :     0.000749
      f+3     :     0.003136
      f-3     :     0.002709
 83 H s       :     0.624888  s :     0.624888
      pz      :     0.087899  p :     0.364862
      px      :     0.134707
      py      :     0.142256
      dz2     :     0.008200  d :     0.095934
      dxz     :     0.013633
      dyz     :     0.015515
      dx2y2   :     0.034004
      dxy     :     0.024582
 84 H s       :     0.589859  s :     0.589859
      pz      :     0.241665  p :     0.439791
      px      :     0.112307
      py      :     0.085819
      dz2     :     0.033764  d :     0.091134
      dxz     :     0.026508
      dyz     :     0.024228
      dx2y2   :     0.003495
      dxy     :     0.003139
 85 O s       :     3.162431  s :     3.162431
      pz      :     1.581767  p :     4.419590
      px      :     1.498469
      py      :     1.339354
      dz2     :     0.010028  d :     0.102835
      dxz     :     0.026213
      dyz     :     0.014536
      dx2y2   :     0.012711
      dxy     :     0.039347
      f0      :     0.001726  f :     0.019381
      f+1     :     0.001767
      f-1     :     0.002055
      f+2     :     0.001147
      f-2     :     0.003086
      f+3     :     0.006167
      f-3     :     0.003433
 86 H s       :     0.636588  s :     0.636588
      pz      :     0.134014  p :     0.460874
      px      :     0.152215
      py      :     0.174644
      dz2     :     0.013614  d :     0.113415
      dxz     :     0.014157
      dyz     :     0.025823
      dx2y2   :     0.030226
      dxy     :     0.029594
 87 H s       :     0.604692  s :     0.604692
      pz      :     0.136663  p :     0.450179
      px      :     0.164450
      py      :     0.149066
      dz2     :     0.013665  d :     0.096284
      dxz     :     0.016198
      dyz     :     0.017727
      dx2y2   :     0.025023
      dxy     :     0.023671
 88 O s       :     3.235502  s :     3.235502
      pz      :     1.620543  p :     4.499898
      px      :     1.362033
      py      :     1.517322
      dz2     :     0.006874  d :     0.083351
      dxz     :     0.020174
      dyz     :     0.012856
      dx2y2   :     0.022874
      dxy     :     0.020572
      f0      :     0.001836  f :     0.016417
      f+1     :     0.000647
      f-1     :     0.000846
      f+2     :     0.005309
      f-2     :     0.002574
      f+3     :     0.004628
      f-3     :     0.000577
 89 H s       :     0.593576  s :     0.593576
      pz      :     0.115296  p :     0.409046
      px      :     0.114276
      py      :     0.179473
      dz2     :     0.009760  d :     0.087585
      dxz     :     0.012177
      dyz     :     0.018660
      dx2y2   :     0.026662
      dxy     :     0.020326
 90 H s       :     0.623757  s :     0.623757
      pz      :     0.122475  p :     0.341154
      px      :     0.134871
      py      :     0.083808
      dz2     :     0.016374  d :     0.086637
      dxz     :     0.026711
      dyz     :     0.005975
      dx2y2   :     0.017681
      dxy     :     0.019896
 91 O s       :     3.135139  s :     3.135139
      pz      :     1.413610  p :     4.362454
      px      :     1.482622
      py      :     1.466221
      dz2     :     0.030065  d :     0.099274
      dxz     :     0.026294
      dyz     :     0.013744
      dx2y2   :     0.009388
      dxy     :     0.019783
      f0      :     0.004293  f :     0.019513
      f+1     :     0.005023
      f-1     :     0.003055
      f+2     :     0.001588
      f-2     :     0.000799
      f+3     :     0.003704
      f-3     :     0.001050
 92 H s       :     0.614529  s :     0.614529
      pz      :     0.216226  p :     0.431156
      px      :     0.116098
      py      :     0.098832
      dz2     :     0.036139  d :     0.104376
      dxz     :     0.029144
      dyz     :     0.028869
      dx2y2   :     0.004921
      dxy     :     0.005303
 93 H s       :     0.637092  s :     0.637092
      pz      :     0.102953  p :     0.415358
      px      :     0.142368
      py      :     0.170037
      dz2     :     0.008894  d :     0.114917
      dxz     :     0.013490
      dyz     :     0.023115
      dx2y2   :     0.042093
      dxy     :     0.027325
 94 O s       :     3.222786  s :     3.222786
      pz      :     1.382684  p :     4.548735
      px      :     1.547018
      py      :     1.619033
      dz2     :     0.010185  d :     0.077873
      dxz     :     0.031970
      dyz     :     0.019930
      dx2y2   :     0.009855
      dxy     :     0.005933
      f0      :     0.002063  f :     0.016387
      f+1     :     0.002879
      f-1     :     0.002424
      f+2     :     0.004267
      f-2     :     0.002626
      f+3     :     0.001362
      f-3     :     0.000766
 95 H s       :     0.611204  s :     0.611204
      pz      :     0.149061  p :     0.381263
      px      :     0.098998
      py      :     0.133203
      dz2     :     0.024866  d :     0.087945
      dxz     :     0.021939
      dyz     :     0.022012
      dx2y2   :     0.009228
      dxy     :     0.009901
 96 H s       :     0.616966  s :     0.616966
      pz      :     0.147834  p :     0.454705
      px      :     0.198343
      py      :     0.108529
      dz2     :     0.022248  d :     0.098603
      dxz     :     0.024418
      dyz     :     0.013132
      dx2y2   :     0.018217
      dxy     :     0.020587
 97 O s       :     3.226437  s :     3.226437
      pz      :     1.568743  p :     4.497992
      px      :     1.577581
      py      :     1.351668
      dz2     :     0.004553  d :     0.063542
      dxz     :     0.011130
      dyz     :     0.023516
      dx2y2   :     0.012468
      dxy     :     0.011875
      f0      :     0.002788  f :     0.018324
      f+1     :     0.001118
      f-1     :     0.001308
      f+2     :     0.005496
      f-2     :     0.004174
      f+3     :     0.000145
      f-3     :     0.003295
 98 H s       :     0.623932  s :     0.623932
      pz      :     0.133614  p :     0.381818
      px      :     0.103275
      py      :     0.144929
      dz2     :     0.016571  d :     0.097723
      dxz     :     0.006828
      dyz     :     0.029776
      dx2y2   :     0.019019
      dxy     :     0.025528
 99 H s       :     0.623466  s :     0.623466
      pz      :     0.140842  p :     0.373239
      px      :     0.137745
      py      :     0.094652
      dz2     :     0.022266  d :     0.098758
      dxz     :     0.021738
      dyz     :     0.016517
      dx2y2   :     0.022560
      dxy     :     0.015677
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 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 


                      *****************************
                      * 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      6.3316     6.0000    -0.3316     3.4923     3.4923     0.0000
  1 H      0.8093     1.0000     0.1907     0.9450     0.9450     0.0000
  2 H      0.8383     1.0000     0.1617     0.9827     0.9827     0.0000
  3 C      5.9487     6.0000     0.0513     3.2716     3.2716     0.0000
  4 H      0.8448     1.0000     0.1552     0.9790     0.9790     0.0000
  5 H      0.8281     1.0000     0.1719     0.9693     0.9693     0.0000
  6 C      6.5309     6.0000    -0.5309     3.6516     3.6516    -0.0000
  7 H      0.8356     1.0000     0.1644     1.0199     1.0199     0.0000
  8 H      0.8173     1.0000     0.1827     0.9488     0.9488    -0.0000
  9 C      6.1236     6.0000    -0.1236     3.5826     3.5826     0.0000
 10 H      0.7708     1.0000     0.2292     0.9606     0.9606     0.0000
 11 H      0.8222     1.0000     0.1778     0.9767     0.9767     0.0000
 12 O      8.5322     8.0000    -0.5322     1.8926     1.8926     0.0000
 13 H      0.7799     1.0000     0.2201     1.0160     1.0160     0.0000
 14 O      8.5678     8.0000    -0.5678     1.9603     1.9603    -0.0000
 15 H      0.7793     1.0000     0.2207     1.0023     1.0023     0.0000
 16 O      8.4924     8.0000    -0.4924     1.9417     1.9417    -0.0000
 17 H      0.8148     1.0000     0.1852     1.0169     1.0169    -0.0000
 18 H      0.6726     1.0000     0.3274     0.8947     0.8947     0.0000
 19 O      8.6222     8.0000    -0.6222     1.9563     1.9563    -0.0000
 20 H      0.7532     1.0000     0.2468     0.9901     0.9901     0.0000
 21 H      0.6772     1.0000     0.3228     0.9311     0.9311    -0.0000
 22 O      8.4656     8.0000    -0.4656     1.9392     1.9392     0.0000
 23 H      0.7192     1.0000     0.2808     0.9368     0.9368     0.0000
 24 H      0.8095     1.0000     0.1905     1.0103     1.0103     0.0000
 25 O      8.6071     8.0000    -0.6071     1.8502     1.8502    -0.0000
 26 H      0.5801     1.0000     0.4199     0.8641     0.8641    -0.0000
 27 H      0.8040     1.0000     0.1960     1.0045     1.0045     0.0000
 28 O      8.5282     8.0000    -0.5282     2.0722     2.0722    -0.0000
 29 H      0.7095     1.0000     0.2905     0.9286     0.9286    -0.0000
 30 H      0.7778     1.0000     0.2222     1.0132     1.0132     0.0000
 31 O      8.5758     8.0000    -0.5758     1.8910     1.8910    -0.0000
 32 H      0.6672     1.0000     0.3328     0.9152     0.9152    -0.0000
 33 H      0.7618     1.0000     0.2382     0.9828     0.9828    -0.0000
 34 O      8.5507     8.0000    -0.5507     1.8914     1.8914    -0.0000
 35 H      0.6906     1.0000     0.3094     0.9343     0.9343     0.0000
 36 H      0.7206     1.0000     0.2794     0.9541     0.9541    -0.0000
 37 O      8.5350     8.0000    -0.5350     1.9401     1.9401    -0.0000
 38 H      0.7292     1.0000     0.2708     1.0031     1.0031    -0.0000
 39 H      0.7263     1.0000     0.2737     0.9856     0.9856    -0.0000
 40 O      8.5204     8.0000    -0.5204     2.0083     2.0083     0.0000
 41 H      0.7189     1.0000     0.2811     0.9513     0.9513     0.0000
 42 H      0.7114     1.0000     0.2886     0.9375     0.9375     0.0000
 43 O      8.5629     8.0000    -0.5629     1.9207     1.9207    -0.0000
 44 H      0.7139     1.0000     0.2861     0.9355     0.9355     0.0000
 45 H      0.7154     1.0000     0.2846     0.9545     0.9545    -0.0000
 46 O      8.5788     8.0000    -0.5788     1.9629     1.9629    -0.0000
 47 H      0.7187     1.0000     0.2813     0.9591     0.9591    -0.0000
 48 H      0.7116     1.0000     0.2884     0.9689     0.9689    -0.0000
 49 O      8.5775     8.0000    -0.5775     1.8644     1.8644    -0.0000
 50 H      0.7056     1.0000     0.2944     0.9356     0.9356    -0.0000
 51 H      0.7029     1.0000     0.2971     0.9416     0.9416    -0.0000
 52 O      8.5085     8.0000    -0.5085     1.9052     1.9052    -0.0000
 53 H      0.7603     1.0000     0.2397     0.9747     0.9747    -0.0000
 54 H      0.7308     1.0000     0.2692     0.9947     0.9947    -0.0000
 55 O      8.5268     8.0000    -0.5268     1.8895     1.8895    -0.0000
 56 H      0.7249     1.0000     0.2751     0.9602     0.9602     0.0000
 57 H      0.7588     1.0000     0.2412     1.0121     1.0121    -0.0000
 58 O      8.5779     8.0000    -0.5779     1.8055     1.8055     0.0000
 59 H      0.7345     1.0000     0.2655     1.0045     1.0045    -0.0000
 60 H      0.6747     1.0000     0.3253     0.9171     0.9171     0.0000
 61 O      8.4652     8.0000    -0.4652     1.9911     1.9911     0.0000
 62 H      0.8090     1.0000     0.1910     1.0060     1.0060     0.0000
 63 H      0.6778     1.0000     0.3222     0.9220     0.9220     0.0000
 64 O      8.5657     8.0000    -0.5657     1.9329     1.9329    -0.0000
 65 H      0.6615     1.0000     0.3385     0.8841     0.8841    -0.0000
 66 H      0.7139     1.0000     0.2861     0.9376     0.9376     0.0000
 67 O      8.5021     8.0000    -0.5021     1.9436     1.9436    -0.0000
 68 H      0.7514     1.0000     0.2486     0.9699     0.9699     0.0000
 69 H      0.7266     1.0000     0.2734     0.9577     0.9577    -0.0000
 70 O      8.4949     8.0000    -0.4949     1.9000     1.9000     0.0000
 71 H      0.8228     1.0000     0.1772     1.0036     1.0036    -0.0000
 72 H      0.7046     1.0000     0.2954     0.9749     0.9749     0.0000
 73 O      8.6028     8.0000    -0.6028     1.7773     1.7773    -0.0000
 74 H      0.7578     1.0000     0.2422     1.0106     1.0106    -0.0000
 75 H      0.6642     1.0000     0.3358     0.8755     0.8755     0.0000
 76 O      8.6204     8.0000    -0.6204     1.8559     1.8559    -0.0000
 77 H      0.6934     1.0000     0.3066     0.9364     0.9364     0.0000
 78 H      0.6909     1.0000     0.3091     0.9303     0.9303    -0.0000
 79 O      8.6172     8.0000    -0.6172     1.8003     1.8003    -0.0000
 80 H      0.6517     1.0000     0.3483     0.9181     0.9181     0.0000
 81 H      0.7406     1.0000     0.2594     0.9691     0.9691    -0.0000
 82 O      8.6125     8.0000    -0.6125     1.8059     1.8059    -0.0000
 83 H      0.7081     1.0000     0.2919     0.9390     0.9390     0.0000
 84 H      0.6777     1.0000     0.3223     0.9462     0.9462     0.0000
 85 O      8.5161     8.0000    -0.5161     1.8737     1.8737     0.0000
 86 H      0.7991     1.0000     0.2009     0.9816     0.9816     0.0000
 87 H      0.6911     1.0000     0.3089     0.9195     0.9195    -0.0000
 88 O      8.5942     8.0000    -0.5942     1.8884     1.8884     0.0000
 89 H      0.6899     1.0000     0.3101     0.9379     0.9379     0.0000
 90 H      0.7200     1.0000     0.2800     0.9622     0.9622    -0.0000
 91 O      8.4736     8.0000    -0.4736     2.0038     2.0038    -0.0000
 92 H      0.7197     1.0000     0.2803     0.9505     0.9505    -0.0000
 93 H      0.7756     1.0000     0.2244     0.9915     0.9915    -0.0000
 94 O      8.6237     8.0000    -0.6237     1.8394     1.8394    -0.0000
 95 H      0.6943     1.0000     0.3057     0.9362     0.9362    -0.0000
 96 H      0.6959     1.0000     0.3041     0.9791     0.9791     0.0000
 97 O      8.4797     8.0000    -0.4797     1.9157     1.9157     0.0000
 98 H      0.7662     1.0000     0.2338     0.9964     0.9964     0.0000
 99 H      0.7418     1.0000     0.2582     0.9611     0.9611    -0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0059 B(  0-C ,  2-H ) :   1.0503 B(  0-C ,  3-C ) :   0.5451 
B(  0-C ,  6-C ) :   0.1193 B(  0-C , 14-O ) :   0.7270 B(  3-C ,  4-H ) :   1.0034 
B(  3-C ,  5-H ) :   0.9686 B(  3-C ,  6-C ) :   0.6853 B(  3-C ,  9-C ) :   0.1215 
B(  6-C ,  7-H ) :   1.0874 B(  6-C ,  8-H ) :   1.0672 B(  6-C ,  9-C ) :   0.5994 
B(  9-C , 10-H ) :   0.9657 B(  9-C , 11-H ) :   1.0451 B(  9-C , 12-O ) :   0.8406 
B( 12-O , 13-H ) :   0.9387 B( 14-O , 15-H ) :   0.9802 B( 16-O , 17-H ) :   0.9743 
B( 16-O , 18-H ) :   0.8587 B( 19-O , 20-H ) :   0.9386 B( 19-O , 21-H ) :   0.8960 
B( 22-O , 23-H ) :   0.9085 B( 22-O , 24-H ) :   0.9906 B( 25-O , 26-H ) :   0.7457 
B( 25-O , 27-H ) :   0.9809 B( 28-O , 29-H ) :   0.9499 B( 28-O , 30-H ) :   0.9558 
B( 31-O , 32-H ) :   0.9128 B( 31-O , 33-H ) :   0.9406 B( 34-O , 35-H ) :   0.9229 
B( 34-O , 36-H ) :   0.9387 B( 37-O , 38-H ) :   0.9444 B( 37-O , 39-H ) :   0.9664 
B( 40-O , 41-H ) :   0.9439 B( 40-O , 42-H ) :   0.9361 B( 43-O , 44-H ) :   0.8893 
B( 43-O , 45-H ) :   0.9470 B( 46-O , 47-H ) :   0.9665 B( 46-O , 48-H ) :   0.9300 
B( 49-O , 50-H ) :   0.9193 B( 49-O , 51-H ) :   0.8664 B( 52-O , 53-H ) :   0.9559 
B( 52-O , 54-H ) :   0.9227 B( 55-O , 56-H ) :   0.9479 B( 55-O , 57-H ) :   0.9323 
B( 58-O , 59-H ) :   0.9151 B( 58-O , 60-H ) :   0.8556 B( 61-O , 62-H ) :   0.9905 
B( 61-O , 63-H ) :   0.9229 B( 64-O , 65-H ) :   0.8764 B( 64-O , 66-H ) :   0.9206 
B( 67-O , 68-H ) :   0.9227 B( 67-O , 69-H ) :   0.9435 B( 70-O , 71-H ) :   0.9523 
B( 70-O , 72-H ) :   0.9331 B( 73-O , 74-H ) :   0.9538 B( 73-O , 75-H ) :   0.8231 
B( 76-O , 77-H ) :   0.8633 B( 76-O , 78-H ) :   0.9208 B( 79-O , 80-H ) :   0.9010 
B( 79-O , 81-H ) :   0.9169 B( 82-O , 83-H ) :   0.9229 B( 82-O , 84-H ) :   0.8586 
B( 85-O , 86-H ) :   0.9561 B( 85-O , 87-H ) :   0.8597 B( 88-O , 89-H ) :   0.8844 
B( 88-O , 90-H ) :   0.9502 B( 91-O , 92-H ) :   0.9189 B( 91-O , 93-H ) :   0.9847 
B( 94-O , 95-H ) :   0.8856 B( 94-O , 96-H ) :   0.9229 B( 97-O , 98-H ) :   0.9580 
B( 97-O , 99-H ) :   0.9418 

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

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

Total SCF time: 0 days 0 hours 10 min 6 sec 

Total time                  ....     606.602 sec
Sum of individual times     ....     590.021 sec  ( 97.3%)

Fock matrix formation       ....     526.462 sec  ( 86.8%)
  Split-RI-J                ....      43.698 sec  (  8.3% of F)
  Chain of spheres X        ....     442.741 sec  ( 84.1% of F)
  XC integration            ....      31.843 sec  (  6.0% of F)
    Basis function eval.    ....       6.108 sec  ( 19.2% of XC)
    Density eval.           ....      13.035 sec  ( 40.9% of XC)
    XC-Functional eval.     ....       0.288 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.847 sec  ( 24.6% of XC)
Diagonalization             ....       9.797 sec  (  1.6%)
Density matrix formation    ....       1.874 sec  (  0.3%)
Population analysis         ....       3.054 sec  (  0.5%)
Initial guess               ....       5.165 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.600 sec  (  1.7%)
SOSCF solution              ....      11.855 sec  (  2.0%)
Grid generation             ....      21.215 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 998.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2615.249191315337
-------------------------   --------------------



           ************************************************************
           *        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                  ...  616
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 ( 24.5 sec)
RI-J gradient            (SHARK) ... done (  9.8 sec)
COSX-gradient                    ... done (110.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1548 FIXED CARTESIAN COORDINATES
   1   C   :   -0.014279463   -0.018049743   -0.006540250
   2   H   :    0.002968630   -0.004759974   -0.011077285
   3   H   :   -0.001829225    0.001458933    0.001307707
   4   C   :    0.000525379    0.011209213    0.028964242
   5   H   :    0.016052170    0.000727031   -0.005087160
   6   H   :   -0.012193174    0.007498101   -0.007941253
   7   C   :    0.033126599   -0.063630200   -0.004414588
   8   H   :   -0.003724252    0.024276507   -0.015865783
   9   H   :   -0.008139708    0.025363010    0.004874297
  10   C   :   -0.012217137   -0.001901752   -0.011590806
  11   H   :    0.004665381   -0.011117362    0.010322422
  12   H   :    0.008662596    0.006080080    0.010789348
  13   O   :    0.035144204   -0.008593423   -0.018261580
  14   H   :   -0.040074549    0.026984806    0.019018574
  15   O   :   -0.012523815   -0.002964393    0.006701204
  16   H   :    0.004802980    0.006940930    0.002374009
  17   O   :    0.002661333    0.072498842   -0.024742989
  18   H   :    0.007349357   -0.055144995    0.017057203
  19   H   :   -0.009502914   -0.011864184    0.002999534
  20   O   :    0.004349580    0.014301076    0.007714935
  21   H   :    0.000616707   -0.004996456   -0.004421661
  22   H   :   -0.003850526   -0.008428189   -0.004291736
  23   O   :    0.004781831   -0.001593348    0.000910429
  24   H   :    0.007711795    0.013305303    0.000023219
  25   H   :   -0.017138283   -0.016215894   -0.000076246
  26   O   :   -0.025228380   -0.005795448   -0.041708970
  27   H   :    0.027153896   -0.009229617    0.033250473
  28   H   :    0.001045090    0.018578972    0.006751329
  29   O   :    0.011437668    0.010013371   -0.013308174
  30   H   :   -0.011085943   -0.009747137    0.017427858
  31   H   :   -0.001761895   -0.000304171   -0.004673598
  32   O   :   -0.045457041    0.060820227    0.007922021
  33   H   :    0.022779495    0.013647393   -0.017982724
  34   H   :    0.029872933   -0.056190124    0.006353854
  35   O   :    0.026484260   -0.038179516    0.010668282
  36   H   :   -0.009681216    0.003243096   -0.006697450
  37   H   :   -0.016002824    0.017582360    0.006491039
  38   O   :    0.000378882    0.027087163   -0.010464294
  39   H   :   -0.006054521   -0.007921504    0.004282799
  40   H   :   -0.007960498   -0.026756189    0.004185209
  41   O   :   -0.013476964    0.002411885    0.005051189
  42   H   :    0.007392801   -0.002774002    0.001140246
  43   H   :   -0.000378889    0.006724296   -0.001341370
  44   O   :    0.027781834   -0.004593330   -0.013683052
  45   H   :   -0.016081260    0.002586451    0.002808103
  46   H   :   -0.002613405   -0.002630283    0.006933796
  47   O   :    0.039600417   -0.014619690   -0.010805897
  48   H   :   -0.041177662    0.012789624    0.034219932
  49   H   :   -0.002606187   -0.012848681   -0.012485402
  50   O   :    0.022403229    0.021464418   -0.001943337
  51   H   :   -0.008738692   -0.004988573   -0.012369020
  52   H   :   -0.007367918   -0.003855913    0.009754380
  53   O   :   -0.034936052   -0.000714329    0.026133265
  54   H   :    0.013489282   -0.012357580   -0.005634038
  55   H   :    0.022721322    0.019150597   -0.015798501
  56   O   :   -0.009121581    0.017989641    0.019133027
  57   H   :   -0.002066232    0.000416633   -0.003096381
  58   H   :    0.010082850   -0.012561797   -0.012241329
  59   O   :    0.005230479    0.016683655    0.024292033
  60   H   :   -0.000476209    0.011842930    0.002878572
  61   H   :   -0.010837645   -0.024325894   -0.022245286
  62   O   :    0.028345015   -0.023379486   -0.082999209
  63   H   :   -0.020624090   -0.006279952    0.075796704
  64   H   :   -0.009390356    0.021888649    0.010743077
  65   O   :    0.000696325    0.026251916    0.030906615
  66   H   :   -0.002364501   -0.000965091   -0.009963402
  67   H   :    0.007668388   -0.013949178   -0.010458870
  68   O   :   -0.003109197   -0.017049737    0.018924298
  69   H   :    0.012524533    0.028487443   -0.022705557
  70   H   :   -0.014676833   -0.011868957   -0.000506591
  71   O   :    0.020428400    0.004772970    0.047476751
  72   H   :   -0.023515613    0.000220557   -0.033410420
  73   H   :    0.004664797   -0.004304465   -0.010063867
  74   O   :    0.024275321    0.031243681   -0.013115392
  75   H   :   -0.013465808   -0.028211252    0.018218984
  76   H   :   -0.005076796    0.005872987    0.003217428
  77   O   :    0.012298325   -0.010542390   -0.021470741
  78   H   :   -0.002205417    0.012609356    0.012556777
  79   H   :   -0.000671344    0.005174724    0.012178566
  80   O   :   -0.009264122   -0.022202111   -0.039409480
  81   H   :    0.007427456    0.015930210    0.013541462
  82   H   :    0.009107113    0.008028379    0.006071039
  83   O   :    0.006028554   -0.011474701   -0.009780670
  84   H   :   -0.004495177    0.003442836    0.006584802
  85   H   :   -0.003292726   -0.006612334    0.019337140
  86   O   :   -0.024436092    0.055597073    0.012911238
  87   H   :    0.020682944   -0.045113005   -0.016324186
  88   H   :    0.000353902   -0.005739677    0.003974387
  89   O   :    0.015584488    0.011943970    0.019466389
  90   H   :    0.026035417   -0.025882463   -0.007345381
  91   H   :   -0.033519267    0.010829179   -0.015560959
  92   O   :   -0.024816071    0.043481625   -0.029301033
  93   H   :   -0.012001379   -0.003439438    0.023886750
  94   H   :    0.035842332   -0.051881489   -0.000191066
  95   O   :   -0.007187589   -0.012775894    0.027842444
  96   H   :   -0.011570183    0.012843495   -0.027883917
  97   H   :    0.005537283   -0.006570909   -0.002273773
  98   O   :   -0.004968887   -0.004762880   -0.010049700
  99   H   :    0.004103841   -0.001573833    0.009057441
 100   H   :   -0.005725098   -0.002259689    0.007945230
 101   Q   :    0.216256963   -0.177716796    0.039078313
 102   Q   :   -0.217951361    0.003542345    0.139069038
 103   Q   :   -0.009146515    0.174215977   -0.182445973
 104   Q   :   -0.148658242   -0.049664000    0.223476121
 105   Q   :   -0.096318377    0.045930732   -0.252013575
 106   Q   :    0.231675203    0.013435377    0.024043455
 107   Q   :   -0.056964752   -0.179593690    0.221188070
 108   Q   :   -0.203580931    0.177697177   -0.124796357
 109   Q   :    0.254565252   -0.008392646   -0.104447174
 110   Q   :    0.219746366   -0.096880717    0.111518815
 111   Q   :   -0.047080164    0.180242748   -0.166783087
 112   Q   :   -0.190062696   -0.076884902    0.055893273
 113   Q   :    0.052781834   -0.266865431   -0.013510217
 114   Q   :    0.115316892    0.163185935    0.168843241
 115   Q   :   -0.167618673    0.107731081   -0.152677240
 116   Q   :   -0.009001264   -0.300937285   -0.045307693
 117   Q   :    0.190480774    0.163103524    0.021077606
 118   Q   :   -0.176352673    0.129814958    0.030720996
 119   Q   :    0.091488418    0.233386799   -0.058221852
 120   Q   :   -0.252162833   -0.113839499   -0.049849977
 121   Q   :    0.151875926   -0.123342946    0.109956510
 122   Q   :   -0.000015143    0.229010206    0.108982223
 123   Q   :    0.053469185   -0.237574620    0.105593216
 124   Q   :   -0.056023027    0.014545494   -0.214297575
 125   Q   :   -0.175309347   -0.115193335    0.167890711
 126   Q   :    0.137472710    0.210466611    0.072602379
 127   Q   :    0.044800311   -0.095444733   -0.252733776
 128   Q   :    0.040498398    0.198639409    0.183199566
 129   Q   :    0.135098434   -0.207232071   -0.068767373
 130   Q   :   -0.181874983    0.002957250   -0.115906739
 131   Q   :   -0.105223226   -0.124061992   -0.222947608
 132   Q   :    0.266994974    0.020354766    0.064520029
 133   Q   :   -0.159523509    0.104413716    0.163916181
 134   Q   :   -0.025792134    0.218448686    0.218521666
 135   Q   :   -0.090400449   -0.255482934    0.029808401
 136   Q   :    0.107434419    0.037975335   -0.246662847
 137   Q   :   -0.174898815    0.125046252    0.187409628
 138   Q   :   -0.085887774   -0.154743282   -0.200087099
 139   Q   :    0.255091035    0.044344594    0.011171396
 140   Q   :   -0.193009118    0.000456908    0.155493248
 141   Q   :    0.125509227    0.202636009   -0.139609100
 142   Q   :    0.067627509   -0.197783255   -0.020300038
 143   Q   :   -0.198149765    0.245454357    0.018547972
 144   Q   :    0.012150639   -0.162801001   -0.213419108
 145   Q   :    0.196401720   -0.074947491    0.207795721
 146   Q   :   -0.216168349   -0.080162073   -0.151509155
 147   Q   :    0.123092974    0.231764861   -0.056754242
 148   Q   :    0.087506419   -0.148382869    0.191426441
 149   Q   :    0.148458288   -0.146525944   -0.189042938
 150   Q   :   -0.282879514    0.048462930   -0.041419384
 151   Q   :    0.133863598    0.094998247    0.235295035
 152   Q   :   -0.163142365    0.239627359   -0.065488172
 153   Q   :   -0.109229681   -0.284779169    0.020975421
 154   Q   :    0.274281348    0.050859864    0.037981107
 155   Q   :    0.202868221   -0.197546917    0.049216194
 156   Q   :    0.008826690    0.269241335   -0.114331194
 157   Q   :   -0.200110193   -0.058737665    0.071195419
 158   Q   :   -0.137799975    0.093449032    0.193662132
 159   Q   :   -0.089554401   -0.159333034   -0.199331010
 160   Q   :    0.238740181    0.063944329    0.004531698
 161   Q   :   -0.081887826    0.245299113    0.115691373
 162   Q   :   -0.171728383   -0.186213409   -0.064482143
 163   Q   :    0.254220994   -0.059282927   -0.052430628
 164   Q   :   -0.255302025    0.043589954    0.126120852
 165   Q   :    0.100961265   -0.242708946   -0.065348965
 166   Q   :    0.155516995    0.210470490   -0.055348366
 167   Q   :    0.204250833   -0.137046508    0.082509294
 168   Q   :   -0.003425641    0.201539398   -0.167552931
 169   Q   :   -0.192357596   -0.057215450    0.083111311
 170   Q   :   -0.110949967   -0.211521731    0.153458682
 171   Q   :    0.086319585    0.249159728    0.110532189
 172   Q   :    0.024065909   -0.026406665   -0.257293151
 173   Q   :    0.241849666   -0.019119049    0.072802215
 174   Q   :   -0.208596527    0.091009122    0.204291821
 175   Q   :   -0.041693891   -0.067909543   -0.265410756
 176   Q   :   -0.221251469   -0.050047318    0.065376637
 177   Q   :    0.182128544    0.060537604    0.172804079
 178   Q   :    0.056092684   -0.011211396   -0.248325808
 179   Q   :   -0.022056662    0.193613382    0.215508796
 180   Q   :    0.093657518    0.108949823   -0.315061976
 181   Q   :   -0.063203243   -0.305560173    0.101140482
 182   Q   :   -0.238574875   -0.008655721   -0.127238618
 183   Q   :    0.205860078    0.180677072   -0.008409344
 184   Q   :    0.023447322   -0.177579443    0.147126377
 185   Q   :   -0.121331627   -0.183607480    0.039570382
 186   Q   :    0.132703777    0.121413331   -0.170067761
 187   Q   :   -0.007027268    0.074567965    0.130558519
 188   Q   :    0.011468385    0.192002925   -0.174688423
 189   Q   :   -0.226641668   -0.151933474    0.089757038
 190   Q   :    0.205244985   -0.039396487    0.095826200
 191   Q   :   -0.123444349   -0.121274385   -0.182505045
 192   Q   :    0.054178113    0.233212460    0.061020067
 193   Q   :    0.073454623   -0.110866595    0.111452461
 194   Q   :   -0.087074817   -0.247785722   -0.105127573
 195   Q   :   -0.107422307    0.247537938   -0.047580534
 196   Q   :    0.187501274   -0.006592151    0.166247211
 197   Q   :   -0.249063068    0.025054675    0.078129184
 198   Q   :    0.223764713   -0.103104865    0.128259697
 199   Q   :    0.035065707    0.069832666   -0.206635717
 200   Q   :    0.223223095   -0.000681255    0.151588815
 201   Q   :   -0.241944648   -0.162767461    0.006017191
 202   Q   :    0.020240863    0.156306470   -0.154056295
 203   Q   :    0.232273393   -0.111247107    0.054640140
 204   Q   :   -0.091657376    0.238032883    0.060154485
 205   Q   :   -0.141795901   -0.132377290   -0.124760635
 206   Q   :   -0.268003609   -0.060545976    0.028056443
 207   Q   :    0.107932288    0.237292666   -0.038464157
 208   Q   :    0.155111111   -0.181188207    0.012116588
 209   Q   :    0.269117989    0.028315327    0.062512032
 210   Q   :   -0.164494320   -0.191806375    0.068507316
 211   Q   :   -0.095475983    0.165749894   -0.123636899
 212   Q   :    0.008851622    0.119277395   -0.172570566
 213   Q   :   -0.163954739   -0.212228591    0.102370739
 214   Q   :    0.152718217    0.079107011    0.082877950
 215   Q   :    0.026339139   -0.261762217   -0.162354070
 216   Q   :   -0.231679455    0.040081814    0.184051546
 217   Q   :    0.199209898    0.212486657   -0.026861287
 218   Q   :   -0.026016382   -0.089052551    0.226316117
 219   Q   :   -0.186203389    0.005787646   -0.185728785
 220   Q   :    0.202572098    0.089219178   -0.046638169
 221   Q   :    0.291965534    0.071316605   -0.014248668
 222   Q   :   -0.191162019    0.097053793   -0.126166199
 223   Q   :   -0.081685579   -0.166299412    0.152570585
 224   Q   :    0.277575628   -0.098968934    0.040822633
 225   Q   :   -0.146782995   -0.016884692   -0.212526620
 226   Q   :   -0.120108082    0.112031119    0.177587201
 227   Q   :   -0.143319515   -0.144511702    0.187738013
 228   Q   :    0.047848108   -0.100488113   -0.280908047
 229   Q   :    0.103246753    0.242311227    0.092033600
 230   Q   :   -0.220419316   -0.139120281   -0.135131679
 231   Q   :    0.104073582    0.246165844   -0.066892711
 232   Q   :    0.111721169   -0.101406106    0.193948328
 233   Q   :    0.083969838    0.212215874   -0.193428315
 234   Q   :   -0.202802008    0.060996357    0.175662136
 235   Q   :    0.119528564   -0.274779138    0.006758676
 236   Q   :   -0.059252196    0.090817236   -0.264385087
 237   Q   :   -0.140193321   -0.197624339    0.139009176
 238   Q   :    0.191565964    0.105703919    0.121457798
 239   Q   :   -0.229215101    0.144929415    0.104373573
 240   Q   :    0.181359961    0.090212879   -0.144156437
 241   Q   :    0.039843633   -0.234940532    0.039801057
 242   Q   :    0.075144376   -0.144221515    0.234328040
 243   Q   :   -0.206471775    0.167041328    0.005645385
 244   Q   :    0.136175749   -0.020704422   -0.226979894
 245   Q   :    0.076747162    0.111043029    0.247270832
 246   Q   :   -0.207137027   -0.141859339   -0.061652398
 247   Q   :    0.130748243    0.029432805   -0.181403813
 248   Q   :   -0.121048252   -0.208922443   -0.124529271
 249   Q   :    0.202152362    0.192517741   -0.080638832
 250   Q   :   -0.082978081    0.032337797    0.201447803
 251   Q   :   -0.217434676   -0.078565891   -0.179536574
 252   Q   :   -0.007069163    0.255590950    0.101273271
 253   Q   :    0.219993161   -0.182413071    0.065443805
 254   Q   :   -0.228642488    0.160716669    0.009345319
 255   Q   :    0.187740785    0.023165930   -0.176108996
 256   Q   :    0.054577070   -0.191355207    0.162401197
 257   Q   :   -0.079183109   -0.059648263   -0.237741151
 258   Q   :   -0.030736132    0.232895649    0.159999908
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 538   Q   :    0.272981189    0.006272532    0.095113015
 539   Q   :    0.206092099    0.136198570   -0.051776353
 540   Q   :   -0.019368746   -0.247144141    0.144840954
 541   Q   :   -0.189456040    0.115856604   -0.079719966
 542   Q   :   -0.188337848   -0.060638298    0.220459456
 543   Q   :   -0.004388775    0.196284638   -0.205786273
 544   Q   :    0.194105674   -0.131951269   -0.012771226
 545   Q   :   -0.064970436    0.228686849    0.190863944
 546   Q   :    0.232980960   -0.188028252    0.075977624
 547   Q   :   -0.173125985   -0.032571691   -0.257106128
 548   Q   :    0.282778306   -0.150931622    0.082633191
 549   Q   :   -0.163900025    0.121369907    0.243463660
 550   Q   :   -0.113785594    0.023318001   -0.322549174
 551   Q   :    0.046475564   -0.101488557   -0.275620431
 552   Q   :    0.156749461    0.042748319    0.203720442
 553   Q   :   -0.198995218    0.066101014    0.063142740
 554   Q   :    0.056874830    0.139017923   -0.227233101
 555   Q   :    0.024818007   -0.273803708    0.058653687
 556   Q   :   -0.069392578    0.139633160    0.158355834
 557   Q   :   -0.193312118    0.046808779    0.174138593
 558   Q   :    0.004030020    0.096432420   -0.283631701
 559   Q   :    0.200981648   -0.154274988    0.106247010
 560   Q   :   -0.271624901    0.035271343    0.083447187
 561   Q   :    0.102333677   -0.115069453   -0.255246521
 562   Q   :    0.179290004    0.069893186    0.169023661
 563   Q   :    0.126998202   -0.157692887    0.149920699
 564   Q   :   -0.177710412   -0.057361301   -0.189240914
 565   Q   :    0.043723024    0.214399347    0.040394563
 566   Q   :   -0.222969707    0.174062977    0.030906912
 567   Q   :    0.016936334   -0.218526456   -0.113251813
 568   Q   :    0.205251432    0.045321495    0.086815386
 569   Q   :    0.165065434    0.087399830   -0.197579176
 570   Q   :   -0.286898468    0.076579614    0.037575923
 571   Q   :    0.111230016   -0.157929655    0.151588283
 572   Q   :    0.069924470    0.057373332   -0.248483444
 573   Q   :   -0.214809578    0.027404722    0.107458348
 574   Q   :    0.151119038   -0.074411322    0.143116072
 575   Q   :   -0.099515339   -0.024325913   -0.264414484
 576   Q   :    0.145316393    0.192363694    0.129461305
 577   Q   :   -0.045338865   -0.163882237    0.140948675
 578   Q   :   -0.150416763   -0.073689333    0.210667590
 579   Q   :    0.010980749   -0.156254280   -0.241230105
 580   Q   :    0.134077507    0.230741305    0.027227293
 581   Q   :    0.218993964    0.137813800   -0.131646185
 582   Q   :   -0.076667798    0.025450500    0.236050244
 583   Q   :   -0.138305865   -0.161074686   -0.115355575
 584   Q   :    0.227306643   -0.122508942   -0.015902852
 585   Q   :   -0.145606795    0.137857802   -0.179731557
 586   Q   :   -0.086640885   -0.013528192    0.183068234
 587   Q   :   -0.250350432   -0.075839750   -0.091896840
 588   Q   :    0.184819698   -0.206554753    0.128858381
 589   Q   :    0.071887979    0.279068295   -0.038552352
 590   Q   :   -0.084104670    0.179075776   -0.179466482
 591   Q   :   -0.104766051   -0.259067614    0.029757265
 592   Q   :    0.179866227    0.082099518    0.142902046
 593   Q   :   -0.048640457   -0.252033908    0.092325139
 594   Q   :    0.176453679    0.186021424    0.081288868
 595   Q   :   -0.131632975    0.049626692   -0.159373876
 596   Q   :   -0.154295879   -0.064841477    0.208916196
 597   Q   :    0.101432269   -0.185552632   -0.161794432
 598   Q   :    0.050322516    0.243211640   -0.044581677
 599   Q   :   -0.031932737    0.006134281    0.295398350
 600   Q   :   -0.188831599   -0.127483810   -0.154537069
 601   Q   :    0.220530101    0.122766609   -0.145750246
 602   Q   :   -0.245023793    0.000574502   -0.115486618
 603   Q   :    0.134641217   -0.212037737    0.094049499
 604   Q   :    0.106638859    0.214964102    0.032477313
 605   Q   :    0.035287168   -0.148282592   -0.191814561
 606   Q   :    0.032355495   -0.070637787    0.267330129
 607   Q   :   -0.057561581    0.218563553   -0.080535364
 608   Q   :    0.034667545   -0.282230932   -0.088575625
 609   Q   :   -0.215848040    0.157780627   -0.122127640
 610   Q   :    0.181778519    0.123517079    0.200203937
 611   Q   :   -0.149741975   -0.258479690   -0.005322751
 612   Q   :    0.005250892    0.198397426    0.224209203
 613   Q   :    0.146227658    0.065830839   -0.219050699
 614   Q   :    0.236459258   -0.046900328   -0.142407663
 615   Q   :   -0.268668660   -0.005395521   -0.070243268
 616   Q   :    0.023953182    0.056369147    0.216939172

Difference to translation invariance:
           :    0.0000191398   -0.0000005602   -0.0000208157

Difference to rotation invariance:
           :    0.0035027577    0.0085971371   -0.0067286565

Norm of the cartesian gradient     ...    6.1934464833
RMS gradient                       ...    0.1440726040
MAX gradient                       ...    0.3425775608

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

Total SCF gradient time            ...      180.444 sec

One electron gradient       ....      24.540 sec  ( 13.6%)
RI-J Coulomb gradient       ....       9.813 sec  (  5.4%)
COSX gradient               ....     110.245 sec  ( 61.1%)
XC gradient                 ....      15.012 sec  (  8.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 724.0 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                                         ... final020.orca.gbw
Electron density                                ... final020.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.283131, 21.222875 19.322568)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.29740       0.02821      -1.55071
Nuclear contribution   :    -30.79325      14.33604       1.35383
                        -----------------------------------------
Total Dipole Moment    :    -31.09065      14.36425      -0.19688
                        -----------------------------------------
Magnitude (a.u.)       :     34.24908
Magnitude (Debye)      :     87.05423



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002008     0.001789     0.001560 
Rotational constants in MHz :    60.208249    53.647020    46.755595 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -30.587651    15.281668    -1.966054 
x,y,z [Debye]:   -77.747630    38.842914    -4.997311 

 

Timings for individual modules:

Sum of individual times         ...      809.048 sec (=  13.484 min)
GTO integral calculation        ...       12.709 sec (=   0.212 min)   1.6 %
SCF iterations                  ...      611.305 sec (=  10.188 min)  75.6 %
SCF Gradient evaluation         ...      185.034 sec (=   3.084 min)  22.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 36 seconds 718 msec
