
                                 *****************
                                 * 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 = final071.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  12.83  10.43  10.92  #1
| 28>   H  12.75  10.31  9.89  #2
| 29>   H  12.48  9.48  11.51  #3
| 30>   C  11.81  11.55  11.05  #4
| 31>   H  12.26  12.22  11.81  #5
| 32>   H  11.91  12.19  10.13  #6
| 33>   C  10.3  11.29  11.45  #7
| 34>   H  9.92  12.09  11.99  #8
| 35>   H  10.27  10.38  12.06  #9
| 36>   C  9.33  11.16  10.35  #10
| 37>   H  9.54  10.35  9.63  #11
| 38>   H  9.38  12.11  9.81  #12
| 39>   O  7.95  11.07  10.96  #13
| 40>   H  7.41  10.64  10.33  #14
| 41>   O  14.22  10.66  11.07  #15
| 42>   H  14.28  11.08  12.02  #16
| 43>   O  15.18  11.06  13.49  #17
| 44>   H  15.34  12  13.2  #18
| 45>   H  15.7  10.34  12.97  #19
| 46>   O  11.98  14.17  13.67  #20
| 47>   H  11.54  14.78  13.07  #21
| 48>   H  12.91  14.09  13.36  #22
| 49>   O  10.52  7.73  8.57  #23
| 50>   H  11.02  8.5  8.47  #24
| 51>   H  9.67  7.97  8.18  #25
| 52>   O  8.5  14.08  11.59  #26
| 53>   H  7.98  14.53  12.24  #27
| 54>   H  8.35  13.17  11.94  #28
| 55>   O  13.43  7.49  13.45  #29
| 56>   H  13.25  8.17  14.09  #30
| 57>   H  14.25  7.79  13.01  #31
| 58>   O  16.66  11.74  10.27  #32
| 59>   H  15.73  11.4  10.38  #33
| 60>   H  17.21  11.56  11.08  #34
| 61>   O  15.5  8.44  9.69  #35
| 62>   H  15.22  9.18  10.23  #36
| 63>   H  15.02  8.52  8.85  #37
| 64>   O  12.06  9.84  7.82  #38
| 65>   H  12.13  10.7  7.34  #39
| 66>   H  12.78  9.25  7.56  #40
| 67>   O  15.64  14.32  9.42  #41
| 68>   H  15.97  13.41  9.61  #42
| 69>   H  15.03  14.1  8.67  #43
| 70>   O  14.87  5.95  10.94  #44
| 71>   H  14.04  5.64  11.26  #45
| 72>   H  14.86  6.97  10.75  #46
| 73>   O  15.97  8.15  12.82  #47
| 74>   H  15.93  7.85  13.76  #48
| 75>   H  16.85  8.04  12.5  #49
| 76>   O  6.27  9.53  9.09  #50
| 77>   H  5.91  8.94  9.79  #51
| 78>   H  6.98  9.06  8.56  #52
| 79>   O  13.88  10.14  15.73  #53
| 80>   H  14.16  10.59  16.54  #54
| 81>   H  14.5  10.38  15.04  #55
| 82>   O  4.76  11.72  8.24  #56
| 83>   H  5.12  12.29  7.58  #57
| 84>   H  5.36  10.93  8.37  #58
| 85>   O  10.94  5.67  6.17  #59
| 86>   H  10.83  5.86  7.11  #60
| 87>   H  10.15  6.01  5.7  #61
| 88>   O  14.81  13.74  12.41  #62
| 89>   H  15.14  14.49  12.91  #63
| 90>   H  14.89  13.98  11.48  #64
| 91>   O  7.89  7.85  7.67  #65
| 92>   H  7.82  7.09  8.24  #66
| 93>   H  7.93  7.35  6.8  #67
| 94>   O  13.72  13.16  15.84  #68
| 95>   H  14.59  13.29  16.28  #69
| 96>   H  13.93  12.44  15.19  #70
| 97>   O  18.33  12.1  8.2  #71
| 98>   H  18.15  11.35  7.62  #72
| 99>   H  17.75  11.85  8.9  #73
|100>   O  7.53  12.91  7.84  #74
|101>   H  7.2  13.63  7.31  #75
|102>   H  7.29  12.11  7.37  #76
|103>   O  6.45  15.89  10.49  #77
|104>   H  6.97  15.17  10.18  #78
|105>   H  6.37  16.39  9.65  #79
|106>   O  11.28  8.56  5.05  #80
|107>   H  11.68  7.69  5.24  #81
|108>   H  11.2  9  5.93  #82
|109>   O  12.17  5.5  11.79  #83
|110>   H  12.48  6.1  12.51  #84
|111>   H  11.32  5.76  11.64  #85
|112>   O  10.04  13.97  8.34  #86
|113>   H  10.07  14.19  9.26  #87
|114>   H  9.18  13.54  8.25  #88
|115>   O  11.02  9.67  15.11  #89
|116>   H  10.7  10.56  14.84  #90
|117>   H  11.87  9.82  15.54  #91
|118>   O  7.18  12.04  13.45  #92
|119>   H  7.12  11.27  14.03  #93
|120>   H  7.13  11.62  12.57  #94
|121>   O  9.53  5.98  10.82  #95
|122>   H  8.93  6.28  11.59  #96
|123>   H  9.88  6.75  10.33  #97
|124>   O  9.68  12.4  14.81  #98
|125>   H  10.34  13.02  14.43  #99
|126>   H  8.91  12.52  14.22  #100
|127>   O  10.92  14.97  10.68  #101
|128>   H  10.11  14.83  11.25  #102
|129>   H  11.01  15.97  10.71  #103
|130>   O  7.2  15.94  13.34  #104
|131>   H  6.55  15.57  13.99  #105
|132>   H  6.64  16.26  12.58  #106
|133>   O  18.18  11.28  12.49  #107
|134>   H  18.19  10.83  13.33  #108
|135>   H  19.01  11.08  12.11  #109
|136>   Q  0.6645  15.04$  2.8$  7.87$
|137>   Q  0.6645  14.35$  3.02$  6.52$
|138>   Q  -1.3290  15.01$  2.85$  7.03$
|139>   Q  0.6645  17.76$  7.54$  4.48$
|140>   Q  0.6645  17.81$  6.99$  6.04$
|141>   Q  -1.3290  17.79$  6.99$  5.16$
|142>   Q  0.6645  18.08$  17.79$  18.93$
|143>   Q  0.6645  16.98$  16.92$  18.29$
|144>   Q  -1.3290  17.69$  17.38$  18.31$
|145>   Q  0.6645  3.44$  7.79$  3.1$
|146>   Q  0.6645  2.69$  8.6$  2.16$
|147>   Q  -1.3290  2.96$  8.41$  2.93$
|148>   Q  0.6645  3.7$  12.05$  14.16$
|149>   Q  0.6645  5.17$  11.89$  14.4$
|150>   Q  -1.3290  4.42$  12.21$  14.54$
|151>   Q  0.6645  4.62$  12.97$  9.97$
|152>   Q  0.6645  5.04$  14.5$  10.22$
|153>   Q  -1.3290  4.5$  13.82$  10.11$
|154>   Q  0.6645  2.82$  12.46$  7.79$
|155>   Q  0.6645  1.25$  12.75$  8.07$
|156>   Q  -1.3290  1.98$  12.63$  7.59$
|157>   Q  0.6645  16.13$  10.93$  17.99$
|158>   Q  0.6645  14.9$  10.22$  18.54$
|159>   Q  -1.3290  15.32$  10.87$  18.19$
|160>   Q  0.6645  7.33$  1.31$  12.64$
|161>   Q  0.6645  8.41$  2.03$  11.85$
|162>   Q  -1.3290  7.71$  1.99$  12.32$
|163>   Q  0.6645  4.62$  5.68$  16.03$
|164>   Q  0.6645  4.27$  4.43$  14.94$
|165>   Q  -1.3290  4.73$  4.97$  15.48$
|166>   Q  0.6645  0.06$  4.99$  12.41$
|167>   Q  0.6645  0.09$  6.1$  11.43$
|168>   Q  -1.3290  0.45$  5.59$  11.99$
|169>   Q  0.6645  21.4$  13.08$  10$
|170>   Q  0.6645  22.26$  13.14$  11.33$
|171>   Q  -1.3290  21.56$  13.06$  10.85$
|172>   Q  0.6645  9.37$  17.24$  7.33$
|173>   Q  0.6645  10.04$  16.17$  8.15$
|174>   Q  -1.3290  10.03$  16.82$  7.63$
|175>   Q  0.6645  3.54$  14.37$  14.76$
|176>   Q  0.6645  3.06$  15.78$  14.33$
|177>   Q  -1.3290  2.96$  14.95$  14.6$
|178>   Q  0.6645  7.83$  17.24$  18.29$
|179>   Q  0.6645  9.06$  17.63$  19.18$
|180>   Q  -1.3290  8.49$  17.12$  18.82$
|181>   Q  0.6645  0.56$  10.69$  9.33$
|182>   Q  0.6645  1.76$  9.91$  9.79$
|183>   Q  -1.3290  1.34$  10.59$  9.6$
|184>   Q  0.6645  2.05$  4.35$  9.66$
|185>   Q  0.6645  1.53$  4.26$  11.06$
|186>   Q  -1.3290  1.92$  3.97$  10.4$
|187>   Q  0.6645  15.74$  8.1$  1.84$
|188>   Q  0.6645  16.57$  6.95$  1.23$
|189>   Q  -1.3290  16.36$  7.77$  1.33$
|190>   Q  0.6645  9.86$  3.78$  7.53$
|191>   Q  0.6645  9.97$  3.41$  8.96$
|192>   Q  -1.3290  10.31$  3.61$  8.23$
|193>   Q  0.6645  8.35$  9.97$  4.7$
|194>   Q  0.6645  9.49$  9.09$  4.16$
|195>   Q  -1.3290  8.71$  9.38$  4.2$
|196>   Q  0.6645  5.65$  2.9$  9.73$
|197>   Q  0.6645  6.92$  2.7$  10.52$
|198>   Q  -1.3290  6.48$  2.87$  9.83$
|199>   Q  0.6645  13.41$  8.4$  19.02$
|200>   Q  0.6645  12.47$  9.44$  19.78$
|201>   Q  -1.3290  13.13$  9.18$  19.29$
|202>   Q  0.6645  14.97$  4.45$  13.04$
|203>   Q  0.6645  14.71$  3.08$  13.78$
|204>   Q  -1.3290  14.99$  3.9$  13.69$
|205>   Q  0.6645  3.33$  10.48$  4.26$
|206>   Q  0.6645  4.06$  11.76$  4.69$
|207>   Q  -1.3290  3.73$  11$  4.8$
|208>   Q  0.6645  19.38$  6.76$  15.41$
|209>   Q  0.6645  20.83$  6.37$  15.04$
|210>   Q  -1.3290  20.18$  6.52$  15.57$
|211>   Q  0.6645  18.91$  9.34$  6.28$
|212>   Q  0.6645  19.86$  8.29$  5.65$
|213>   Q  -1.3290  19.65$  9.01$  6.08$
|214>   Q  0.6645  20.6$  5.66$  7.64$
|215>   Q  0.6645  21.02$  7.05$  7.25$
|216>   Q  -1.3290  20.49$  6.47$  7.55$
|217>   Q  0.6645  11.98$  4.78$  8.82$
|218>   Q  0.6645  12.37$  5.88$  9.67$
|219>   Q  -1.3290  12.47$  5.42$  8.97$
|220>   Q  0.6645  6.26$  4.67$  13.71$
|221>   Q  0.6645  7.31$  3.73$  13.2$
|222>   Q  -1.3290  7.05$  4.44$  13.56$
|223>   Q  0.6645  8.39$  6.33$  1.78$
|224>   Q  0.6645  9.72$  6.98$  2.27$
|225>   Q  -1.3290  8.92$  6.7$  2.34$
|226>   Q  0.6645  9.1$  10.44$  0.74$
|227>   Q  0.6645  9.03$  9.53$  1.97$
|228>   Q  -1.3290  9.34$  9.84$  1.25$
|229>   Q  0.6645  15.62$  19.62$  7.38$
|230>   Q  0.6645  15.23$  19.06$  8.76$
|231>   Q  -1.3290  15.58$  19.62$  8.21$
|232>   Q  0.6645  16.02$  18.55$  16.87$
|233>   Q  0.6645  16.49$  19.59$  15.93$
|234>   Q  -1.3290  16.01$  19.3$  16.54$
|235>   Q  0.6645  9.6$  20.18$  10.11$
|236>   Q  0.6645  9.58$  20.44$  11.67$
|237>   Q  -1.3290  9.66$  19.97$  10.95$
|238>   Q  0.6645  17.34$  15.6$  9.64$
|239>   Q  0.6645  18.67$  15.93$  10.49$
|240>   Q  -1.3290  17.96$  16.1$  9.99$
|241>   Q  0.6645  7.89$  12.21$  17.93$
|242>   Q  0.6645  7.5$  10.88$  18.69$
|243>   Q  -1.3290  7.65$  11.69$  18.59$
|244>   Q  0.6645  12.82$  15.39$  7.48$
|245>   Q  0.6645  12.25$  15.04$  8.88$
|246>   Q  -1.3290  12.87$  15.07$  8.27$
|247>   Q  0.6645  18.75$  3.91$  9.1$
|248>   Q  0.6645  18.5$  5.08$  9.92$
|249>   Q  -1.3290  18.97$  4.46$  9.65$
|250>   Q  0.6645  8.9$  2.56$  4.55$
|251>   Q  0.6645  10.2$  2.06$  5.13$
|252>   Q  -1.3290  9.43$  2.37$  5.18$
|253>   Q  0.6645  4.87$  13.04$  19.77$
|254>   Q  0.6645  6.32$  12.4$  19.45$
|255>   Q  -1.3290  5.7$  12.8$  19.92$
|256>   Q  0.6645  2.39$  14.95$  3.47$
|257>   Q  0.6645  2.09$  15.36$  4.97$
|258>   Q  -1.3290  2.55$  15.34$  4.24$
|259>   Q  0.6645  14.66$  6.32$  18.79$
|260>   Q  0.6645  13.57$  6.63$  19.85$
|261>   Q  -1.3290  13.91$  6.63$  19.07$
|262>   Q  0.6645  19.71$  4.15$  11.38$
|263>   Q  0.6645  19.09$  4.27$  12.77$
|264>   Q  -1.3290  19.7$  4.09$  12.21$
|265>   Q  0.6645  19.97$  11.14$  8.5$
|266>   Q  0.6645  20.64$  10.03$  7.69$
|267>   Q  -1.3290  20.46$  10.46$  8.4$
|268>   Q  0.6645  17.59$  8.27$  15.24$
|269>   Q  0.6645  17.08$  7.25$  16.33$
|270>   Q  -1.3290  17.32$  7.5$  15.55$
|271>   Q  0.6645  1.87$  10.46$  7.55$
|272>   Q  0.6645  2.74$  10.41$  6.3$
|273>   Q  -1.3290  2.1$  10.14$  6.81$
|274>   Q  0.6645  7.34$  5.58$  5.05$
|275>   Q  0.6645  8.41$  6.34$  4.46$
|276>   Q  -1.3290  8$  6.03$  5.09$
|277>   Q  0.6645  11.97$  3.76$  14.02$
|278>   Q  0.6645  10.85$  3.62$  15.09$
|279>   Q  -1.3290  11.63$  3.47$  14.71$
|280>   Q  0.6645  9.21$  13.34$  16.26$
|281>   Q  0.6645  9.26$  14.76$  17.01$
|282>   Q  -1.3290  8.93$  14.01$  16.75$
|283>   Q  0.6645  18.84$  16.61$  13.17$
|284>   Q  0.6645  18.3$  15.23$  13.81$
|285>   Q  -1.3290  18.26$  16.05$  13.51$
|286>   Q  0.6645  20.14$  13.64$  17.93$
|287>   Q  0.6645  20.82$  12.34$  17.75$
|288>   Q  -1.3290  20.27$  12.93$  17.57$
|289>   Q  0.6645  5.42$  17.06$  16.84$
|290>   Q  0.6645  5.99$  15.65$  17.04$
|291>   Q  -1.3290  5.8$  16.45$  17.28$
|292>   Q  0.6645  11.43$  13.03$  3.35$
|293>   Q  0.6645  10.95$  12.7$  4.79$
|294>   Q  -1.3290  10.88$  12.79$  3.94$
|295>   Q  0.6645  6.56$  11.87$  0$
|296>   Q  0.6645  7.28$  12.01$  1.37$
|297>   Q  -1.3290  7.11$  11.64$  0.6$
|298>   Q  0.6645  6.44$  3.44$  3.98$
|299>   Q  0.6645  5.19$  4.32$  4.37$
|300>   Q  -1.3290  5.89$  3.86$  4.51$
|301>   Q  0.6645  14.29$  4.19$  9.38$
|302>   Q  0.6645  15.45$  3.29$  10.06$
|303>   Q  -1.3290  14.77$  3.49$  9.52$
|304>   Q  0.6645  14.96$  10.59$  4.29$
|305>   Q  0.6645  14.72$  11.45$  5.46$
|306>   Q  -1.3290  14.89$  10.7$  5.1$
|307>   Q  0.6645  3.21$  4.15$  5.4$
|308>   Q  0.6645  3.56$  5.74$  5.3$
|309>   Q  -1.3290  3.44$  4.91$  5.02$
|310>   Q  0.6645  13.92$  11.71$  21.07$
|311>   Q  0.6645  14.09$  12.17$  19.68$
|312>   Q  -1.3290  13.92$  12.28$  20.5$
|313>   Q  0.6645  1.35$  12.01$  14.79$
|314>   Q  0.6645  0.26$  12.55$  15.67$
|315>   Q  -1.3290  0.89$  12.05$  15.49$
|316>   Q  0.6645  18.03$  2.51$  8.07$
|317>   Q  0.6645  17.05$  3.27$  7.17$
|318>   Q  -1.3290  17.79$  3.11$  7.52$
|319>   Q  0.6645  6.43$  17.55$  7.12$
|320>   Q  0.6645  5.08$  17.02$  7.67$
|321>   Q  -1.3290  5.92$  17.01$  7.56$
|322>   Q  0.6645  16.46$  10.48$  6.23$
|323>   Q  0.6645  17.08$  9.26$  7.01$
|324>   Q  -1.3290  17.06$  10.08$  6.64$
|325>   Q  0.6645  11.93$  16.12$  15.68$
|326>   Q  0.6645  12.04$  14.81$  16.33$
|327>   Q  -1.3290  11.87$  15.6$  16.3$
|328>   Q  0.6645  16.73$  6.98$  7.95$
|329>   Q  0.6645  18.23$  7.17$  8$
|330>   Q  -1.3290  17.46$  7.39$  7.81$
|331>   Q  0.6645  4.52$  16.68$  4.57$
|332>   Q  0.6645  6.01$  16.4$  4.62$
|333>   Q  -1.3290  5.3$  16.87$  4.68$
|334>   Q  0.6645  12.55$  12.97$  6.54$
|335>   Q  0.6645  11.18$  13.35$  7.06$
|336>   Q  -1.3290  11.75$  12.85$  6.71$
|337>   Q  0.6645  21.34$  14.59$  8.03$
|338>   Q  0.6645  20.13$  13.83$  8.22$
|339>   Q  -1.3290  20.92$  13.96$  8.32$
|340>   Q  0.6645  13.78$  15.89$  18.69$
|341>   Q  0.6645  12.46$  16.23$  18.03$
|342>   Q  -1.3290  13.05$  16.31$  18.62$
|343>   Q  0.6645  20.8$  8.33$  10.96$
|344>   Q  0.6645  20.32$  7.67$  9.74$
|345>   Q  -1.3290  20.71$  7.7$  10.45$
|346>   Q  0.6645  0.72$  6.52$  13.38$
|347>   Q  0.6645  1.2$  6.37$  14.91$
|348>   Q  -1.3290  0.89$  6.82$  14.23$
|349>   Q  0.6645  11.57$  15.24$  19.77$
|350>   Q  0.6645  10.08$  15.47$  19.25$
|351>   Q  -1.3290  10.79$  15.03$  19.43$
|352>   Q  0.6645  4.68$  6.34$  18.35$
|353>   Q  0.6645  4.11$  7.74$  17.73$
|354>   Q  -1.3290  4.55$  6.98$  17.75$
|355>   Q  0.6645  12.36$  20$  6.14$
|356>   Q  0.6645  12.04$  21.55$  6.23$
|357>   Q  -1.3290  12.17$  20.8$  5.83$
|358>   Q  0.6645  14.58$  7.72$  6.9$
|359>   Q  0.6645  14.62$  9.23$  6.53$
|360>   Q  -1.3290  14.43$  8.54$  7.01$
|361>   Q  0.6645  11.72$  10.48$  2.56$
|362>   Q  0.6645  11.99$  9.29$  3.62$
|363>   Q  -1.3290  12.03$  9.74$  2.87$
|364>   Q  0.6645  19.18$  13.78$  15.21$
|365>   Q  0.6645  18.34$  13.02$  14.14$
|366>   Q  -1.3290  18.47$  13.55$  14.8$
|367>   Q  0.6645  7.07$  8.05$  3.68$
|368>   Q  0.6645  5.92$  8.14$  4.55$
|369>   Q  -1.3290  6.27$  7.98$  3.82$
|370>   Q  0.6645  17.64$  5.28$  14.39$
|371>   Q  0.6645  16.89$  4.02$  14.13$
|372>   Q  -1.3290  17.56$  4.48$  14.24$
|373>   Q  0.6645  13.59$  4.59$  3.94$
|374>   Q  0.6645  15.08$  4.96$  3.35$
|375>   Q  -1.3290  14.2$  4.89$  3.38$
|376>   Q  0.6645  1.55$  16.11$  11.47$
|377>   Q  0.6645  1.03$  17.19$  10.36$
|378>   Q  -1.3290  1.2$  16.85$  11.17$
|379>   Q  0.6645  2.09$  11.06$  12.4$
|380>   Q  0.6645  2.3$  12.61$  12.5$
|381>   Q  -1.3290  2.22$  11.8$  12.8$
|382>   Q  0.6645  18.67$  11.99$  2.58$
|383>   Q  0.6645  17.2$  11.94$  2.7$
|384>   Q  -1.3290  17.95$  12.28$  2.87$
|385>   Q  0.6645  15.23$  13.46$  5.36$
|386>   Q  0.6645  13.85$  13.92$  4.84$
|387>   Q  -1.3290  14.38$  13.43$  5.24$
|388>   Q  0.6645  8.1$  13.6$  2.77$
|389>   Q  0.6645  8.81$  12.43$  3.51$
|390>   Q  -1.3290  8.15$  12.84$  3.16$
|391>   Q  0.6645  16.33$  13.24$  18.71$
|392>   Q  0.6645  16.24$  13.12$  20.15$
|393>   Q  -1.3290  16.56$  13.44$  19.48$
|394>   Q  0.6645  19.16$  8.58$  2.72$
|395>   Q  0.6645  17.76$  8.37$  2.4$
|396>   Q  -1.3290  18.34$  8.65$  2.88$
|397>   Q  0.6645  12.46$  0.91$  8.15$
|398>   Q  0.6645  11.75$  1.99$  7.24$
|399>   Q  -1.3290  11.92$  1.19$  7.51$
|400>   Q  0.6645  13.7$  8.46$  2.58$
|401>   Q  0.6645  13.84$  6.97$  2.99$
|402>   Q  -1.3290  14.1$  7.73$  2.73$
|403>   Q  0.6645  2.92$  14.85$  7.13$
|404>   Q  0.6645  3.59$  14.97$  8.45$
|405>   Q  -1.3290  3.5$  15.15$  7.66$
|406>   Q  0.6645  16.55$  18.77$  11.75$
|407>   Q  0.6645  17.11$  17.46$  11.5$
|408>   Q  -1.3290  16.56$  17.96$  11.83$
|409>   Q  0.6645  4.39$  18.33$  15.22$
|410>   Q  0.6645  4$  19.25$  16.38$
|411>   Q  -1.3290  4.51$  18.75$  15.92$
|412>   Q  0.6645  11.12$  18.45$  10.63$
|413>   Q  0.6645  12.44$  17.88$  10.02$
|414>   Q  -1.3290  11.67$  17.87$  10.43$
|415>   Q  0.6645  8.18$  4.1$  15.14$
|416>   Q  0.6645  8.91$  4.77$  16.26$
|417>   Q  -1.3290  8.69$  4.1$  15.81$
|418>   Q  0.6645  14.72$  14.81$  2.68$
|419>   Q  0.6645  15.19$  16.06$  3.51$
|420>   Q  -1.3290  14.66$  15.6$  3.01$
|421>   Q  0.6645  1.3$  8.42$  6.67$
|422>   Q  0.6645  0.51$  7.68$  5.68$
|423>   Q  -1.3290  0.91$  7.74$  6.37$
|424>   Q  0.6645  12.33$  5.79$  18.34$
|425>   Q  0.6645  11.85$  4.46$  18.56$
|426>   Q  -1.3290  11.73$  5.27$  18.5$
|427>   Q  0.6645  9.69$  8.55$  15.37$
|428>   Q  0.6645  8.77$  7.65$  16.13$
|429>   Q  -1.3290  8.97$  8.17$  15.51$
|430>   Q  0.6645  1.19$  16.19$  7.02$
|431>   Q  0.6645  0.3$  15.44$  5.95$
|432>   Q  -1.3290  0.93$  15.59$  6.5$
|433>   Q  0.6645  8.08$  15.74$  5.4$
|434>   Q  0.6645  8.9$  15.95$  4.12$
|435>   Q  -1.3290  8.58$  16.19$  4.87$
|436>   Q  0.6645  5.09$  8.72$  12.93$
|437>   Q  0.6645  3.97$  9.47$  13.53$
|438>   Q  -1.3290  4.75$  9.23$  13.51$
|439>   Q  0.6645  21.72$  8.68$  14.72$
|440>   Q  0.6645  21.88$  10.13$  15.15$
|441>   Q  -1.3290  21.46$  9.47$  14.87$
|442>   Q  0.6645  10.87$  6.91$  0.58$
|443>   Q  0.6645  11.41$  8.18$  1.46$
|444>   Q  -1.3290  11.35$  7.36$  1.17$
|445>   Q  0.6645  15.97$  4.99$  16.77$
|446>   Q  0.6645  15.18$  4.19$  15.62$
|447>   Q  -1.3290  15.61$  4.3$  16.39$
|448>   Q  0.6645  2.5$  7.9$  9.45$
|449>   Q  0.6645  0.94$  7.78$  9.79$
|450>   Q  -1.3290  1.76$  8.06$  9.87$
|451>   Q  0.6645  5.14$  6.61$  8.42$
|452>   Q  0.6645  3.65$  6.13$  8.46$
|453>   Q  -1.3290  4.29$  6.72$  8.49$
|454>   Q  0.6645  12.57$  1.12$  12.33$
|455>   Q  0.6645  12.45$  0.58$  10.98$
|456>   Q  -1.3290  12.56$  1.19$  11.52$
|457>   Q  0.6645  5.89$  14.27$  5.42$
|458>   Q  0.6645  6.05$  15.49$  6.43$
|459>   Q  -1.3290  6.32$  14.83$  5.97$
|460>   Q  0.6645  7.61$  18$  5.53$
|461>   Q  0.6645  6.87$  19.39$  5.95$
|462>   Q  -1.3290  7.36$  18.66$  6.07$
|463>   Q  0.6645  10.94$  13.15$  21.28$
|464>   Q  0.6645  9.79$  12.55$  20.46$
|465>   Q  -1.3290  10.22$  12.71$  21.18$
|466>   Q  0.6645  12.76$  20.24$  8.87$
|467>   Q  0.6645  14.11$  20.76$  8.93$
|468>   Q  -1.3290  13.32$  20.79$  9.16$
|469>   Q  0.6645  16.12$  15.34$  19.81$
|470>   Q  0.6645  15.82$  16.77$  20.01$
|471>   Q  -1.3290  15.71$  16.05$  19.61$
|472>   Q  0.6645  3.13$  9.54$  19.17$
|473>   Q  0.6645  2.98$  9.92$  17.64$
|474>   Q  -1.3290  2.92$  9.43$  18.35$
|475>   Q  0.6645  14.34$  16.84$  13.88$
|476>   Q  0.6645  15.72$  16.89$  13.36$
|477>   Q  -1.3290  15.1$  16.56$  13.8$
|478>   Q  0.6645  12.01$  17.7$  12.55$
|479>   Q  0.6645  11.07$  17.56$  13.66$
|480>   Q  -1.3290  11.83$  17.55$  13.34$
|481>   Q  0.6645  14.71$  17.4$  5.67$
|482>   Q  0.6645  13.46$  16.8$  5.56$
|483>   Q  -1.3290  14.05$  17.11$  6$
|484>   Q  0.6645  5.16$  3.9$  7$
|485>   Q  0.6645  4.11$  2.91$  6.88$
|486>   Q  -1.3290  4.54$  3.49$  7.29$
|487>   Q  0.6645  8.63$  6.15$  17.96$
|488>   Q  0.6645  10.06$  6.03$  17.4$
|489>   Q  -1.3290  9.23$  6.15$  17.33$
|490>   Q  0.6645  14.66$  12.53$  2.4$
|491>   Q  0.6645  15.43$  12.92$  1.13$
|492>   Q  -1.3290  14.97$  13.06$  1.83$
|493>   Q  0.6645  9.24$  18.17$  12$
|494>   Q  0.6645  8.62$  17.03$  12.93$
|495>   Q  -1.3290  9.18$  17.62$  12.67$
|496>   Q  0.6645  4.68$  18.38$  6.16$
|497>   Q  0.6645  4.69$  19.86$  6.68$
|498>   Q  -1.3290  4.41$  19.05$  6.64$
|499>   Q  0.6645  0.06$  13.63$  5.2$
|500>   Q  0.6645  0.84$  12.36$  5.88$
|501>   Q  -1.3290  0.47$  12.85$  5.25$
|502>   Q  0.6645  17.22$  7.39$  10.07$
|503>   Q  0.6645  16.87$  6.31$  11.12$
|504>   Q  -1.3290  17.38$  6.7$  10.56$
|505>   Q  0.6645  6.09$  10.7$  5.32$
|506>   Q  0.6645  7.11$  11.88$  5.08$
|507>   Q  -1.3290  6.74$  11.23$  5.51$
|508>   Q  0.6645  3.2$  7.81$  5.71$
|509>   Q  0.6645  4.27$  7.6$  6.67$
|510>   Q  -1.3290  3.93$  7.52$  5.94$
|511>   Q  0.6645  13.08$  2.39$  17.84$
|512>   Q  0.6645  14.04$  3.53$  17.67$
|513>   Q  -1.3290  13.42$  3.15$  18.08$
|514>   Q  0.6645  14.24$  16.45$  9.59$
|515>   Q  0.6645  14.71$  17.37$  10.69$
|516>   Q  -1.3290  14.31$  17.18$  9.94$
|517>   Q  0.6645  3.34$  2.78$  11.2$
|518>   Q  0.6645  4.46$  1.91$  11.33$
|519>   Q  -1.3290  4.09$  2.62$  11.46$
|520>   Q  0.6645  3.89$  5.52$  12.29$
|521>   Q  0.6645  4.84$  4.57$  11.54$
|522>   Q  -1.3290  4.63$  5.27$  11.98$
|523>   Q  0.6645  17.72$  16.52$  5.34$
|524>   Q  0.6645  17.81$  15.12$  5.89$
|525>   Q  -1.3290  18.08$  15.92$  5.81$
|526>   Q  0.6645  6.06$  9.5$  15.05$
|527>   Q  0.6645  7.59$  9.56$  15.55$
|528>   Q  -1.3290  6.77$  9.8$  15.49$
|529>   Q  0.6645  8.85$  7.77$  19.44$
|530>   Q  0.6645  7.94$  6.92$  20.38$
|531>   Q  -1.3290  8.15$  7.31$  19.66$
|532>   Q  0.6645  5.22$  13.52$  3.76$
|533>   Q  0.6645  4.05$  14.14$  4.6$
|534>   Q  -1.3290  4.7$  13.62$  4.43$
|535>   Q  0.6645  19.46$  16.67$  7.28$
|536>   Q  0.6645  19.13$  16.73$  8.73$
|537>   Q  -1.3290  19.63$  16.8$  8.09$
|538>   Q  0.6645  7.63$  6.45$  13.21$
|539>   Q  0.6645  8.52$  7.54$  13.62$
|540>   Q  -1.3290  8.11$  7.1$  13.06$
|541>   Q  0.6645  18.53$  17.15$  16.67$
|542>   Q  0.6645  18.53$  16.57$  15.17$
|543>   Q  -1.3290  18.88$  16.78$  15.95$
|544>   Q  0.6645  11.66$  15.27$  4.73$
|545>   Q  0.6645  11.11$  15.92$  5.91$
|546>   Q  -1.3290  11.71$  15.57$  5.49$
|547>   Q  0.6645  17.59$  12.8$  6.34$
|548>   Q  0.6645  17.62$  13.2$  4.81$
|549>   Q  -1.3290  17.39$  13.25$  5.65$
|550>   Q  0.6645  15.51$  5.17$  7.37$
|551>   Q  0.6645  14.54$  6.02$  8.21$
|552>   Q  -1.3290  15.16$  5.88$  7.61$
|553>   Q  0.6645  6.98$  14.04$  16.36$
|554>   Q  0.6645  5.7$  13.61$  15.55$
|555>   Q  -1.3290  6.24$  14.18$  15.93$
|556>   Q  0.6645  11.68$  -0.22$  14.88$
|557>   Q  0.6645  11.53$  1.39$  14.62$
|558>   Q  -1.3290  11.91$  0.58$  14.61$
|559>   Q  0.6645  5.63$  7.02$  11.47$
|560>   Q  0.6645  6.87$  7.96$  11.57$
|561>   Q  -1.3290  6.06$  7.77$  11.49$
|562>   Q  0.6645  20.63$  14.75$  11.06$
|563>   Q  0.6645  20.87$  16.1$  11.58$
|564>   Q  -1.3290  20.38$  15.51$  11.34$
|565>   Q  0.6645  14.8$  1.46$  10.74$
|566>   Q  0.6645  15.31$  1.04$  12.08$
|567>   Q  -1.3290  15.4$  1.26$  11.29$
|568>   Q  0.6645  11.21$  16.83$  3$
|569>   Q  0.6645  12.04$  15.85$  2.16$
|570>   Q  -1.3290  11.43$  16.08$  2.68$
|571>   Q  0.6645  8.9$  19.13$  13.76$
|572>   Q  0.6645  9.29$  20.11$  14.89$
|573>   Q  -1.3290  9.02$  19.89$  14.1$
|574>   Q  0.6645  18.98$  8.87$  12.27$
|575>   Q  0.6645  18.82$  7.32$  11.81$
|576>   Q  -1.3290  18.9$  7.97$  12.35$
|577>   Q  0.6645  2.62$  12.02$  16.72$
|578>   Q  0.6645  4.07$  11.99$  16.48$
|579>   Q  -1.3290  3.39$  11.82$  16.94$
|580>   Q  0.6645  12.78$  19.06$  14.86$
|581>   Q  0.6645  13.76$  19.58$  15.81$
|582>   Q  -1.3290  13.05$  19.59$  15.4$
|583>   Q  0.6645  1.56$  6.15$  7.82$
|584>   Q  0.6645  2.22$  4.87$  7.53$
|585>   Q  -1.3290  1.97$  5.48$  8.02$
|586>   Q  0.6645  8.29$  5.33$  9.51$
|587>   Q  0.6645  7.34$  4.55$  8.83$
|588>   Q  -1.3290  7.75$  5.24$  8.93$
|589>   Q  0.6645  20.94$  11.47$  4.41$
|590>   Q  0.6645  19.73$  10.57$  4.16$
|591>   Q  -1.3290  20.51$  10.86$  4.03$
|592>   Q  0.6645  14.03$  9.39$  -0.29$
|593>   Q  0.6645  13.43$  10.17$  0.96$
|594>   Q  -1.3290  14$  9.89$  0.4$
|595>   Q  0.6645  21.1$  14.02$  13.46$
|596>   Q  0.6645  21.95$  14.63$  14.59$
|597>   Q  -1.3290  21.37$  14.1$  14.26$
|598>   Q  0.6645  15.16$  16.43$  15.73$
|599>   Q  0.6645  14.33$  17.02$  16.93$
|600>   Q  -1.3290  14.98$  16.71$  16.53$
|601>   Q  0.6645  10.07$  9.05$  21.12$
|602>   Q  0.6645  10.25$  9.47$  19.61$
|603>   Q  -1.3290  10.32$  8.95$  20.29$
|604>   Q  0.6645  11.39$  13.26$  18.33$
|605>   Q  0.6645  12.41$  12.28$  17.55$
|606>   Q  -1.3290  11.66$  12.55$  17.86$
|607>   Q  0.6645  21.29$  11.01$  11.66$
|608>   Q  0.6645  21.18$  10.32$  13.01$
|609>   Q  -1.3290  20.98$  10.46$  12.2$
|610>   Q  0.6645  10.3$  20.24$  5.1$
|611>   Q  0.6645  9.08$  19.47$  5.56$
|612>   Q  -1.3290  9.53$  19.91$  5$
|613>   Q  0.6645  16.72$  7.07$  18.73$
|614>   Q  0.6645  16.79$  5.54$  18.49$
|615>   Q  -1.3290  16.58$  6.35$  18.3$
|616>   Q  0.6645  19.28$  9.62$  15.16$
|617>   Q  0.6645  18.21$  10.56$  15.8$
|618>   Q  -1.3290  18.5$  9.96$  15.26$
|619>   Q  0.6645  10.56$  2.17$  10.86$
|620>   Q  0.6645  9.8$  1.44$  9.85$
|621>   Q  -1.3290  9.87$  1.95$  10.5$
|622>   Q  0.6645  17.1$  20.59$  13.89$
|623>   Q  0.6645  16.73$  19.13$  13.46$
|624>   Q  -1.3290  17.04$  19.74$  13.97$
|625>   Q  0.6645  12.17$  4.22$  5.73$
|626>   Q  0.6645  12.54$  2.77$  5.18$
|627>   Q  -1.3290  12.65$  3.53$  5.55$
|628>   Q  0.6645  10.08$  10.95$  17.96$
|629>   Q  0.6645  10.18$  9.7$  17.11$
|630>   Q  -1.3290  9.88$  10.17$  17.72$
|631>   Q  0.6645  2.13$  8.61$  11.73$
|632>   Q  0.6645  1.71$  8.61$  13.16$
|633>   Q  -1.3290  2.13$  8.89$  12.49$
|634>   Q  0.6645  11.28$  11.91$  0.89$
|635>   Q  0.6645  12.57$  12.82$  1.21$
|636>   Q  -1.3290  12.06$  12.13$  1.24$
|637>   Q  0.6645  6.22$  9.57$  17.4$
|638>   Q  0.6645  6.79$  8.5$  18.31$
|639>   Q  -1.3290  6.33$  9.2$  18.15$
|640>   Q  0.6645  5.72$  9.32$  2.46$
|641>   Q  0.6645  6.38$  10.24$  1.41$
|642>   Q  -1.3290  5.73$  9.76$  1.74$
|643>   Q  0.6645  16.09$  14.85$  17.05$
|644>   Q  0.6645  16.95$  14.02$  16.16$
|645>   Q  -1.3290  16.38$  14.13$  16.73$
|646>   Q  0.6645  2.52$  17.99$  14.09$
|647>   Q  0.6645  3.2$  17.62$  12.87$
|648>   Q  -1.3290  3.12$  17.6$  13.67$
|649>   Q  0.6645  15.55$  10.43$  1.69$
|650>   Q  0.6645  16.56$  9.98$  2.76$
|651>   Q  -1.3290  15.92$  10.45$  2.44$
|652>   Q  0.6645  18.83$  11.71$  17.59$
|653>   Q  0.6645  18.61$  10.2$  17.76$
|654>   Q  -1.3290  18.35$  11.01$  17.63$
|655>   Q  0.6645  2.54$  14.48$  12.81$
|656>   Q  0.6645  3.09$  14.19$  11.37$
|657>   Q  -1.3290  2.48$  14.27$  11.97$
|658>   Q  0.6645  12.75$  18.24$  7.36$
|659>   Q  0.6645  11.35$  18.47$  7.82$
|660>   Q  -1.3290  12.12$  18.71$  7.68$
|661>   Q  0.6645  15.37$  0.85$  14.28$
|662>   Q  0.6645  13.8$  0.83$  14.1$
|663>   Q  -1.3290  14.61$  1.07$  13.92$
|664> *
|665> 
|666>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.830000   10.430000   10.920000
  H     12.750000   10.310000    9.890000
  H     12.480000    9.480000   11.510000
  C     11.810000   11.550000   11.050000
  H     12.260000   12.220000   11.810000
  H     11.910000   12.190000   10.130000
  C     10.300000   11.290000   11.450000
  H      9.920000   12.090000   11.990000
  H     10.270000   10.380000   12.060000
  C      9.330000   11.160000   10.350000
  H      9.540000   10.350000    9.630000
  H      9.380000   12.110000    9.810000
  O      7.950000   11.070000   10.960000
  H      7.410000   10.640000   10.330000
  O     14.220000   10.660000   11.070000
  H     14.280000   11.080000   12.020000
  O     15.180000   11.060000   13.490000
  H     15.340000   12.000000   13.200000
  H     15.700000   10.340000   12.970000
  O     11.980000   14.170000   13.670000
  H     11.540000   14.780000   13.070000
  H     12.910000   14.090000   13.360000
  O     10.520000    7.730000    8.570000
  H     11.020000    8.500000    8.470000
  H      9.670000    7.970000    8.180000
  O      8.500000   14.080000   11.590000
  H      7.980000   14.530000   12.240000
  H      8.350000   13.170000   11.940000
  O     13.430000    7.490000   13.450000
  H     13.250000    8.170000   14.090000
  H     14.250000    7.790000   13.010000
  O     16.660000   11.740000   10.270000
  H     15.730000   11.400000   10.380000
  H     17.210000   11.560000   11.080000
  O     15.500000    8.440000    9.690000
  H     15.220000    9.180000   10.230000
  H     15.020000    8.520000    8.850000
  O     12.060000    9.840000    7.820000
  H     12.130000   10.700000    7.340000
  H     12.780000    9.250000    7.560000
  O     15.640000   14.320000    9.420000
  H     15.970000   13.410000    9.610000
  H     15.030000   14.100000    8.670000
  O     14.870000    5.950000   10.940000
  H     14.040000    5.640000   11.260000
  H     14.860000    6.970000   10.750000
  O     15.970000    8.150000   12.820000
  H     15.930000    7.850000   13.760000
  H     16.850000    8.040000   12.500000
  O      6.270000    9.530000    9.090000
  H      5.910000    8.940000    9.790000
  H      6.980000    9.060000    8.560000
  O     13.880000   10.140000   15.730000
  H     14.160000   10.590000   16.540000
  H     14.500000   10.380000   15.040000
  O      4.760000   11.720000    8.240000
  H      5.120000   12.290000    7.580000
  H      5.360000   10.930000    8.370000
  O     10.940000    5.670000    6.170000
  H     10.830000    5.860000    7.110000
  H     10.150000    6.010000    5.700000
  O     14.810000   13.740000   12.410000
  H     15.140000   14.490000   12.910000
  H     14.890000   13.980000   11.480000
  O      7.890000    7.850000    7.670000
  H      7.820000    7.090000    8.240000
  H      7.930000    7.350000    6.800000
  O     13.720000   13.160000   15.840000
  H     14.590000   13.290000   16.280000
  H     13.930000   12.440000   15.190000
  O     18.330000   12.100000    8.200000
  H     18.150000   11.350000    7.620000
  H     17.750000   11.850000    8.900000
  O      7.530000   12.910000    7.840000
  H      7.200000   13.630000    7.310000
  H      7.290000   12.110000    7.370000
  O      6.450000   15.890000   10.490000
  H      6.970000   15.170000   10.180000
  H      6.370000   16.390000    9.650000
  O     11.280000    8.560000    5.050000
  H     11.680000    7.690000    5.240000
  H     11.200000    9.000000    5.930000
  O     12.170000    5.500000   11.790000
  H     12.480000    6.100000   12.510000
  H     11.320000    5.760000   11.640000
  O     10.040000   13.970000    8.340000
  H     10.070000   14.190000    9.260000
  H      9.180000   13.540000    8.250000
  O     11.020000    9.670000   15.110000
  H     10.700000   10.560000   14.840000
  H     11.870000    9.820000   15.540000
  O      7.180000   12.040000   13.450000
  H      7.120000   11.270000   14.030000
  H      7.130000   11.620000   12.570000
  O      9.530000    5.980000   10.820000
  H      8.930000    6.280000   11.590000
  H      9.880000    6.750000   10.330000
  O      9.680000   12.400000   14.810000
  H     10.340000   13.020000   14.430000
  H      8.910000   12.520000   14.220000
  O     10.920000   14.970000   10.680000
  H     10.110000   14.830000   11.250000
  H     11.010000   15.970000   10.710000
  O      7.200000   15.940000   13.340000
  H      6.550000   15.570000   13.990000
  H      6.640000   16.260000   12.580000
  O     18.180000   11.280000   12.490000
  H     18.190000   10.830000   13.330000
  H     19.010000   11.080000   12.110000
  Q     15.040000    2.800000    7.870000
  Q     14.350000    3.020000    6.520000
  Q     15.010000    2.850000    7.030000
  Q     17.760000    7.540000    4.480000
  Q     17.810000    6.990000    6.040000
  Q     17.790000    6.990000    5.160000
  Q     18.080000   17.790000   18.930000
  Q     16.980000   16.920000   18.290000
  Q     17.690000   17.380000   18.310000
  Q      3.440000    7.790000    3.100000
  Q      2.690000    8.600000    2.160000
  Q      2.960000    8.410000    2.930000
  Q      3.700000   12.050000   14.160000
  Q      5.170000   11.890000   14.400000
  Q      4.420000   12.210000   14.540000
  Q      4.620000   12.970000    9.970000
  Q      5.040000   14.500000   10.220000
  Q      4.500000   13.820000   10.110000
  Q      2.820000   12.460000    7.790000
  Q      1.250000   12.750000    8.070000
  Q      1.980000   12.630000    7.590000
  Q     16.130000   10.930000   17.990000
  Q     14.900000   10.220000   18.540000
  Q     15.320000   10.870000   18.190000
  Q      7.330000    1.310000   12.640000
  Q      8.410000    2.030000   11.850000
  Q      7.710000    1.990000   12.320000
  Q      4.620000    5.680000   16.030000
  Q      4.270000    4.430000   14.940000
  Q      4.730000    4.970000   15.480000
  Q      0.060000    4.990000   12.410000
  Q      0.090000    6.100000   11.430000
  Q      0.450000    5.590000   11.990000
  Q     21.400000   13.080000   10.000000
  Q     22.260000   13.140000   11.330000
  Q     21.560000   13.060000   10.850000
  Q      9.370000   17.240000    7.330000
  Q     10.040000   16.170000    8.150000
  Q     10.030000   16.820000    7.630000
  Q      3.540000   14.370000   14.760000
  Q      3.060000   15.780000   14.330000
  Q      2.960000   14.950000   14.600000
  Q      7.830000   17.240000   18.290000
  Q      9.060000   17.630000   19.180000
  Q      8.490000   17.120000   18.820000
  Q      0.560000   10.690000    9.330000
  Q      1.760000    9.910000    9.790000
  Q      1.340000   10.590000    9.600000
  Q      2.050000    4.350000    9.660000
  Q      1.530000    4.260000   11.060000
  Q      1.920000    3.970000   10.400000
  Q     15.740000    8.100000    1.840000
  Q     16.570000    6.950000    1.230000
  Q     16.360000    7.770000    1.330000
  Q      9.860000    3.780000    7.530000
  Q      9.970000    3.410000    8.960000
  Q     10.310000    3.610000    8.230000
  Q      8.350000    9.970000    4.700000
  Q      9.490000    9.090000    4.160000
  Q      8.710000    9.380000    4.200000
  Q      5.650000    2.900000    9.730000
  Q      6.920000    2.700000   10.520000
  Q      6.480000    2.870000    9.830000
  Q     13.410000    8.400000   19.020000
  Q     12.470000    9.440000   19.780000
  Q     13.130000    9.180000   19.290000
  Q     14.970000    4.450000   13.040000
  Q     14.710000    3.080000   13.780000
  Q     14.990000    3.900000   13.690000
  Q      3.330000   10.480000    4.260000
  Q      4.060000   11.760000    4.690000
  Q      3.730000   11.000000    4.800000
  Q     19.380000    6.760000   15.410000
  Q     20.830000    6.370000   15.040000
  Q     20.180000    6.520000   15.570000
  Q     18.910000    9.340000    6.280000
  Q     19.860000    8.290000    5.650000
  Q     19.650000    9.010000    6.080000
  Q     20.600000    5.660000    7.640000
  Q     21.020000    7.050000    7.250000
  Q     20.490000    6.470000    7.550000
  Q     11.980000    4.780000    8.820000
  Q     12.370000    5.880000    9.670000
  Q     12.470000    5.420000    8.970000
  Q      6.260000    4.670000   13.710000
  Q      7.310000    3.730000   13.200000
  Q      7.050000    4.440000   13.560000
  Q      8.390000    6.330000    1.780000
  Q      9.720000    6.980000    2.270000
  Q      8.920000    6.700000    2.340000
  Q      9.100000   10.440000    0.740000
  Q      9.030000    9.530000    1.970000
  Q      9.340000    9.840000    1.250000
  Q     15.620000   19.620000    7.380000
  Q     15.230000   19.060000    8.760000
  Q     15.580000   19.620000    8.210000
  Q     16.020000   18.550000   16.870000
  Q     16.490000   19.590000   15.930000
  Q     16.010000   19.300000   16.540000
  Q      9.600000   20.180000   10.110000
  Q      9.580000   20.440000   11.670000
  Q      9.660000   19.970000   10.950000
  Q     17.340000   15.600000    9.640000
  Q     18.670000   15.930000   10.490000
  Q     17.960000   16.100000    9.990000
  Q      7.890000   12.210000   17.930000
  Q      7.500000   10.880000   18.690000
  Q      7.650000   11.690000   18.590000
  Q     12.820000   15.390000    7.480000
  Q     12.250000   15.040000    8.880000
  Q     12.870000   15.070000    8.270000
  Q     18.750000    3.910000    9.100000
  Q     18.500000    5.080000    9.920000
  Q     18.970000    4.460000    9.650000
  Q      8.900000    2.560000    4.550000
  Q     10.200000    2.060000    5.130000
  Q      9.430000    2.370000    5.180000
  Q      4.870000   13.040000   19.770000
  Q      6.320000   12.400000   19.450000
  Q      5.700000   12.800000   19.920000
  Q      2.390000   14.950000    3.470000
  Q      2.090000   15.360000    4.970000
  Q      2.550000   15.340000    4.240000
  Q     14.660000    6.320000   18.790000
  Q     13.570000    6.630000   19.850000
  Q     13.910000    6.630000   19.070000
  Q     19.710000    4.150000   11.380000
  Q     19.090000    4.270000   12.770000
  Q     19.700000    4.090000   12.210000
  Q     19.970000   11.140000    8.500000
  Q     20.640000   10.030000    7.690000
  Q     20.460000   10.460000    8.400000
  Q     17.590000    8.270000   15.240000
  Q     17.080000    7.250000   16.330000
  Q     17.320000    7.500000   15.550000
  Q      1.870000   10.460000    7.550000
  Q      2.740000   10.410000    6.300000
  Q      2.100000   10.140000    6.810000
  Q      7.340000    5.580000    5.050000
  Q      8.410000    6.340000    4.460000
  Q      8.000000    6.030000    5.090000
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  Q     10.850000    3.620000   15.090000
  Q     11.630000    3.470000   14.710000
  Q      9.210000   13.340000   16.260000
  Q      9.260000   14.760000   17.010000
  Q      8.930000   14.010000   16.750000
  Q     18.840000   16.610000   13.170000
  Q     18.300000   15.230000   13.810000
  Q     18.260000   16.050000   13.510000
  Q     20.140000   13.640000   17.930000
  Q     20.820000   12.340000   17.750000
  Q     20.270000   12.930000   17.570000
  Q      5.420000   17.060000   16.840000
  Q      5.990000   15.650000   17.040000
  Q      5.800000   16.450000   17.280000
  Q     11.430000   13.030000    3.350000
  Q     10.950000   12.700000    4.790000
  Q     10.880000   12.790000    3.940000
  Q      6.560000   11.870000    0.000000
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  Q      7.110000   11.640000    0.600000
  Q      6.440000    3.440000    3.980000
  Q      5.190000    4.320000    4.370000
  Q      5.890000    3.860000    4.510000
  Q     14.290000    4.190000    9.380000
  Q     15.450000    3.290000   10.060000
  Q     14.770000    3.490000    9.520000
  Q     14.960000   10.590000    4.290000
  Q     14.720000   11.450000    5.460000
  Q     14.890000   10.700000    5.100000
  Q      3.210000    4.150000    5.400000
  Q      3.560000    5.740000    5.300000
  Q      3.440000    4.910000    5.020000
  Q     13.920000   11.710000   21.070000
  Q     14.090000   12.170000   19.680000
  Q     13.920000   12.280000   20.500000
  Q      1.350000   12.010000   14.790000
  Q      0.260000   12.550000   15.670000
  Q      0.890000   12.050000   15.490000
  Q     18.030000    2.510000    8.070000
  Q     17.050000    3.270000    7.170000
  Q     17.790000    3.110000    7.520000
  Q      6.430000   17.550000    7.120000
  Q      5.080000   17.020000    7.670000
  Q      5.920000   17.010000    7.560000
  Q     16.460000   10.480000    6.230000
  Q     17.080000    9.260000    7.010000
  Q     17.060000   10.080000    6.640000
  Q     11.930000   16.120000   15.680000
  Q     12.040000   14.810000   16.330000
  Q     11.870000   15.600000   16.300000
  Q     16.730000    6.980000    7.950000
  Q     18.230000    7.170000    8.000000
  Q     17.460000    7.390000    7.810000
  Q      4.520000   16.680000    4.570000
  Q      6.010000   16.400000    4.620000
  Q      5.300000   16.870000    4.680000
  Q     12.550000   12.970000    6.540000
  Q     11.180000   13.350000    7.060000
  Q     11.750000   12.850000    6.710000
  Q     21.340000   14.590000    8.030000
  Q     20.130000   13.830000    8.220000
  Q     20.920000   13.960000    8.320000
  Q     13.780000   15.890000   18.690000
  Q     12.460000   16.230000   18.030000
  Q     13.050000   16.310000   18.620000
  Q     20.800000    8.330000   10.960000
  Q     20.320000    7.670000    9.740000
  Q     20.710000    7.700000   10.450000
  Q      0.720000    6.520000   13.380000
  Q      1.200000    6.370000   14.910000
  Q      0.890000    6.820000   14.230000
  Q     11.570000   15.240000   19.770000
  Q     10.080000   15.470000   19.250000
  Q     10.790000   15.030000   19.430000
  Q      4.680000    6.340000   18.350000
  Q      4.110000    7.740000   17.730000
  Q      4.550000    6.980000   17.750000
  Q     12.360000   20.000000    6.140000
  Q     12.040000   21.550000    6.230000
  Q     12.170000   20.800000    5.830000
  Q     14.580000    7.720000    6.900000
  Q     14.620000    9.230000    6.530000
  Q     14.430000    8.540000    7.010000
  Q     11.720000   10.480000    2.560000
  Q     11.990000    9.290000    3.620000
  Q     12.030000    9.740000    2.870000
  Q     19.180000   13.780000   15.210000
  Q     18.340000   13.020000   14.140000
  Q     18.470000   13.550000   14.800000
  Q      7.070000    8.050000    3.680000
  Q      5.920000    8.140000    4.550000
  Q      6.270000    7.980000    3.820000
  Q     17.640000    5.280000   14.390000
  Q     16.890000    4.020000   14.130000
  Q     17.560000    4.480000   14.240000
  Q     13.590000    4.590000    3.940000
  Q     15.080000    4.960000    3.350000
  Q     14.200000    4.890000    3.380000
  Q      1.550000   16.110000   11.470000
  Q      1.030000   17.190000   10.360000
  Q      1.200000   16.850000   11.170000
  Q      2.090000   11.060000   12.400000
  Q      2.300000   12.610000   12.500000
  Q      2.220000   11.800000   12.800000
  Q     18.670000   11.990000    2.580000
  Q     17.200000   11.940000    2.700000
  Q     17.950000   12.280000    2.870000
  Q     15.230000   13.460000    5.360000
  Q     13.850000   13.920000    4.840000
  Q     14.380000   13.430000    5.240000
  Q      8.100000   13.600000    2.770000
  Q      8.810000   12.430000    3.510000
  Q      8.150000   12.840000    3.160000
  Q     16.330000   13.240000   18.710000
  Q     16.240000   13.120000   20.150000
  Q     16.560000   13.440000   19.480000
  Q     19.160000    8.580000    2.720000
  Q     17.760000    8.370000    2.400000
  Q     18.340000    8.650000    2.880000
  Q     12.460000    0.910000    8.150000
  Q     11.750000    1.990000    7.240000
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  Q     13.700000    8.460000    2.580000
  Q     13.840000    6.970000    2.990000
  Q     14.100000    7.730000    2.730000
  Q      2.920000   14.850000    7.130000
  Q      3.590000   14.970000    8.450000
  Q      3.500000   15.150000    7.660000
  Q     16.550000   18.770000   11.750000
  Q     17.110000   17.460000   11.500000
  Q     16.560000   17.960000   11.830000
  Q      4.390000   18.330000   15.220000
  Q      4.000000   19.250000   16.380000
  Q      4.510000   18.750000   15.920000
  Q     11.120000   18.450000   10.630000
  Q     12.440000   17.880000   10.020000
  Q     11.670000   17.870000   10.430000
  Q      8.180000    4.100000   15.140000
  Q      8.910000    4.770000   16.260000
  Q      8.690000    4.100000   15.810000
  Q     14.720000   14.810000    2.680000
  Q     15.190000   16.060000    3.510000
  Q     14.660000   15.600000    3.010000
  Q      1.300000    8.420000    6.670000
  Q      0.510000    7.680000    5.680000
  Q      0.910000    7.740000    6.370000
  Q     12.330000    5.790000   18.340000
  Q     11.850000    4.460000   18.560000
  Q     11.730000    5.270000   18.500000
  Q      9.690000    8.550000   15.370000
  Q      8.770000    7.650000   16.130000
  Q      8.970000    8.170000   15.510000
  Q      1.190000   16.190000    7.020000
  Q      0.300000   15.440000    5.950000
  Q      0.930000   15.590000    6.500000
  Q      8.080000   15.740000    5.400000
  Q      8.900000   15.950000    4.120000
  Q      8.580000   16.190000    4.870000
  Q      5.090000    8.720000   12.930000
  Q      3.970000    9.470000   13.530000
  Q      4.750000    9.230000   13.510000
  Q     21.720000    8.680000   14.720000
  Q     21.880000   10.130000   15.150000
  Q     21.460000    9.470000   14.870000
  Q     10.870000    6.910000    0.580000
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  Q     11.350000    7.360000    1.170000
  Q     15.970000    4.990000   16.770000
  Q     15.180000    4.190000   15.620000
  Q     15.610000    4.300000   16.390000
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  Q      0.940000    7.780000    9.790000
  Q      1.760000    8.060000    9.870000
  Q      5.140000    6.610000    8.420000
  Q      3.650000    6.130000    8.460000
  Q      4.290000    6.720000    8.490000
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  Q      5.890000   14.270000    5.420000
  Q      6.050000   15.490000    6.430000
  Q      6.320000   14.830000    5.970000
  Q      7.610000   18.000000    5.530000
  Q      6.870000   19.390000    5.950000
  Q      7.360000   18.660000    6.070000
  Q     10.940000   13.150000   21.280000
  Q      9.790000   12.550000   20.460000
  Q     10.220000   12.710000   21.180000
  Q     12.760000   20.240000    8.870000
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  Q     13.320000   20.790000    9.160000
  Q     16.120000   15.340000   19.810000
  Q     15.820000   16.770000   20.010000
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  Q      3.130000    9.540000   19.170000
  Q      2.980000    9.920000   17.640000
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  Q     14.340000   16.840000   13.880000
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  Q     14.710000   17.400000    5.670000
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  Q      8.630000    6.150000   17.960000
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  Q     14.660000   12.530000    2.400000
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  Q      9.240000   18.170000   12.000000
  Q      8.620000   17.030000   12.930000
  Q      9.180000   17.620000   12.670000
  Q      4.680000   18.380000    6.160000
  Q      4.690000   19.860000    6.680000
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  Q      8.850000    7.770000   19.440000
  Q      7.940000    6.920000   20.380000
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  Q      5.220000   13.520000    3.760000
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  Q      6.790000    8.500000   18.310000
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  Q      6.380000   10.240000    1.410000
  Q      5.730000    9.760000    1.740000
  Q     16.090000   14.850000   17.050000
  Q     16.950000   14.020000   16.160000
  Q     16.380000   14.130000   16.730000
  Q      2.520000   17.990000   14.090000
  Q      3.200000   17.620000   12.870000
  Q      3.120000   17.600000   13.670000
  Q     15.550000   10.430000    1.690000
  Q     16.560000    9.980000    2.760000
  Q     15.920000   10.450000    2.440000
  Q     18.830000   11.710000   17.590000
  Q     18.610000   10.200000   17.760000
  Q     18.350000   11.010000   17.630000
  Q      2.540000   14.480000   12.810000
  Q      3.090000   14.190000   11.370000
  Q      2.480000   14.270000   11.970000
  Q     12.750000   18.240000    7.360000
  Q     11.350000   18.470000    7.820000
  Q     12.120000   18.710000    7.680000
  Q     15.370000    0.850000   14.280000
  Q     13.800000    0.830000   14.100000
  Q     14.610000    1.070000   13.920000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   24.245186   19.709844   20.635809
   1 H     1.0000    0     1.008   24.094008   19.483076   18.689391
   2 H     1.0000    0     1.008   23.583782   17.914604   21.750748
   3 C     6.0000    0    12.011   22.317666   21.826337   20.881474
   4 H     1.0000    0     1.008   23.168042   23.092453   22.317666
   5 H     1.0000    0     1.008   22.506638   23.035762   19.142926
   6 C     6.0000    0    12.011   19.464179   21.335008   21.637364
   7 H     1.0000    0     1.008   18.746083   22.846789   22.657816
   8 H     1.0000    0     1.008   19.407487   19.615357   22.790097
   9 C     6.0000    0    12.011   17.631145   21.089344   19.558665
  10 H     1.0000    0     1.008   18.027987   19.558665   18.198063
  11 H     1.0000    0     1.008   17.725631   22.884583   18.538213
  12 O     8.0000    0    15.999   15.023323   20.919268   20.711398
  13 H     1.0000    0     1.008   14.002871   20.106686   19.520871
  14 O     8.0000    0    15.999   26.871906   20.144481   20.919268
  15 H     1.0000    0     1.008   26.985289   20.938166   22.714508
  16 O     8.0000    0    15.999   28.686043   20.900371   25.492406
  17 H     1.0000    0     1.008   28.988399   22.676714   24.944385
  18 H     1.0000    0     1.008   29.668700   19.539768   24.509748
  19 O     8.0000    0    15.999   22.638919   26.777419   25.832556
  20 H     1.0000    0     1.008   21.807440   27.930152   24.698721
  21 H     1.0000    0     1.008   24.396364   26.626241   25.246741
  22 O     8.0000    0    15.999   19.879919   14.607583   16.194953
  23 H     1.0000    0     1.008   20.824782   16.062672   16.005980
  24 H     1.0000    0     1.008   18.273652   15.061117   15.457960
  25 O     8.0000    0    15.999   16.062672   26.607344   21.901926
  26 H     1.0000    0     1.008   15.080015   27.457721   23.130248
  27 H     1.0000    0     1.008   15.779213   24.887693   22.563330
  28 O     8.0000    0    15.999   25.379022   14.154049   25.416817
  29 H     1.0000    0     1.008   25.038871   15.439063   26.626241
  30 H     1.0000    0     1.008   26.928597   14.720967   24.585337
  31 O     8.0000    0    15.999   31.482837   22.185385   19.407487
  32 H     1.0000    0     1.008   29.725392   21.542878   19.615357
  33 H     1.0000    0     1.008   32.522187   21.845234   20.938166
  34 O     8.0000    0    15.999   29.290755   15.949289   18.311446
  35 H     1.0000    0     1.008   28.761632   17.347686   19.331898
  36 H     1.0000    0     1.008   28.383687   16.100467   16.724076
  37 O     8.0000    0    15.999   22.790097   18.594905   14.777658
  38 H     1.0000    0     1.008   22.922378   20.220070   13.870590
  39 H     1.0000    0     1.008   24.150700   17.479967   14.286330
  40 O     8.0000    0    15.999   29.555317   27.060878   17.801220
  41 H     1.0000    0     1.008   30.178926   25.341227   18.160268
  42 H     1.0000    0     1.008   28.402584   26.645138   16.383926
  43 O     8.0000    0    15.999   28.100228   11.243870   20.673604
  44 H     1.0000    0     1.008   26.531755   10.658055   21.278316
  45 H     1.0000    0     1.008   28.081330   13.171391   20.314556
  46 O     8.0000    0    15.999   30.178926   15.401268   24.226289
  47 H     1.0000    0     1.008   30.103337   14.834350   26.002632
  48 H     1.0000    0     1.008   31.841885   15.193398   23.621577
  49 O     8.0000    0    15.999   11.848583   18.009090   17.177611
  50 H     1.0000    0     1.008   11.168281   16.894152   18.500419
  51 H     1.0000    0     1.008   13.190288   17.120919   16.176056
  52 O     8.0000    0    15.999   26.229399   19.161823   29.725392
  53 H     1.0000    0     1.008   26.758522   20.012200   31.256070
  54 H     1.0000    0     1.008   27.401029   19.615357   28.421481
  55 O     8.0000    0    15.999    8.995096   22.147590   15.571343
  56 H     1.0000    0     1.008    9.675398   23.224734   14.324124
  57 H     1.0000    0     1.008   10.128932   20.654707   15.817008
  58 O     8.0000    0    15.999   20.673604   10.714747   11.659610
  59 H     1.0000    0     1.008   20.465734   11.073795   13.435953
  60 H     1.0000    0     1.008   19.180720   11.357254   10.771439
  61 O     8.0000    0    15.999   27.986844   25.964837   23.451501
  62 H     1.0000    0     1.008   28.610454   27.382132   24.396364
  63 H     1.0000    0     1.008   28.138022   26.418371   21.694056
  64 O     8.0000    0    15.999   14.909939   14.834350   14.494199
  65 H     1.0000    0     1.008   14.777658   13.398158   15.571343
  66 H     1.0000    0     1.008   14.985528   13.889487   12.850138
  67 O     8.0000    0    15.999   25.927043   24.868796   29.933262
  68 H     1.0000    0     1.008   27.571104   25.114460   30.764741
  69 H     1.0000    0     1.008   26.323885   23.508193   28.704940
  70 O     8.0000    0    15.999   34.638680   22.865686   15.495754
  71 H     1.0000    0     1.008   34.298529   21.448392   14.399713
  72 H     1.0000    0     1.008   33.542639   22.393255   16.818563
  73 O     8.0000    0    15.999   14.229638   24.396364   14.815453
  74 H     1.0000    0     1.008   13.606028   25.756967   13.813898
  75 H     1.0000    0     1.008   13.776104   22.884583   13.927282
  76 O     8.0000    0    15.999   12.188734   30.027748   19.823227
  77 H     1.0000    0     1.008   13.171391   28.667145   19.237412
  78 H     1.0000    0     1.008   12.037555   30.972611   18.235857
  79 O     8.0000    0    15.999   21.316111   16.176056    9.543117
  80 H     1.0000    0     1.008   22.072001   14.531994    9.902165
  81 H     1.0000    0     1.008   21.164933   17.007535   11.206076
  82 O     8.0000    0    15.999   22.997967   10.393494   22.279871
  83 H     1.0000    0     1.008   23.583782   11.527329   23.640474
  84 H     1.0000    0     1.008   21.391700   10.884823   21.996412
  85 O     8.0000    0    15.999   18.972850   26.399474   15.760316
  86 H     1.0000    0     1.008   19.029542   26.815214   17.498864
  87 H     1.0000    0     1.008   17.347686   25.586892   15.590241
  88 O     8.0000    0    15.999   20.824782   18.273652   28.553762
  89 H     1.0000    0     1.008   20.220070   19.955508   28.043536
  90 H     1.0000    0     1.008   22.431049   18.557111   29.366344
  91 O     8.0000    0    15.999   13.568234   22.752303   25.416817
  92 H     1.0000    0     1.008   13.454850   21.297214   26.512858
  93 H     1.0000    0     1.008   13.473747   21.958618   23.753858
  94 O     8.0000    0    15.999   18.009090   11.300562   20.446837
  95 H     1.0000    0     1.008   16.875254   11.867480   21.901926
  96 H     1.0000    0     1.008   18.670494   12.755651   19.520871
  97 O     8.0000    0    15.999   18.292549   23.432604   27.986844
  98 H     1.0000    0     1.008   19.539768   24.604234   27.268748
  99 H     1.0000    0     1.008   16.837460   23.659371   26.871906
 100 O     8.0000    0    15.999   20.635809   28.289200   20.182275
 101 H     1.0000    0     1.008   19.105131   28.024639   21.259419
 102 H     1.0000    0     1.008   20.805885   30.178926   20.238967
 103 O     8.0000    0    15.999   13.606028   30.122235   25.208947
 104 H     1.0000    0     1.008   12.377706   29.423036   26.437269
 105 H     1.0000    0     1.008   12.547782   30.726947   23.772755
 106 O     8.0000    0    15.999   34.355221   21.316111   23.602679
 107 H     1.0000    0     1.008   34.374118   20.465734   25.190049
 108 H     1.0000    0     1.008   35.923694   20.938166   22.884583
 109 Q     0.6645    0     0.000   28.421481    5.291233   14.872145
 110 Q     0.6645    0     0.000   27.117570    5.706973   12.321014
 111 Q    -1.3290    0     0.000   28.364789    5.385719   13.284775
 112 Q     0.6645    0     0.000   33.561536   14.248535    8.465973
 113 Q     0.6645    0     0.000   33.656022   13.209186   11.413946
 114 Q    -1.3290    0     0.000   33.618228   13.209186    9.750987
 115 Q     0.6645    0     0.000   34.166249   33.618228   35.772516
 116 Q     0.6645    0     0.000   32.087550   31.974166   34.563091
 117 Q    -1.3290    0     0.000   33.429255   32.843440   34.600886
 118 Q     0.6645    0     0.000    6.500658   14.720967    5.858151
 119 Q     0.6645    0     0.000    5.083363   16.251645    4.081808
 120 Q    -1.3290    0     0.000    5.593589   15.892597    5.536898
 121 Q     0.6645    0     0.000    6.991987   22.771200   26.758522
 122 Q     0.6645    0     0.000    9.769884   22.468844   27.212056
 123 Q    -1.3290    0     0.000    8.352590   23.073556   27.476618
 124 Q     0.6645    0     0.000    8.730535   24.509748   18.840570
 125 Q     0.6645    0     0.000    9.524220   27.401029   19.313001
 126 Q    -1.3290    0     0.000    8.503768   26.116015   19.105131
 127 Q     0.6645    0     0.000    5.329028   23.545988   14.720967
 128 Q     0.6645    0     0.000    2.362158   24.094008   15.250090
 129 Q    -1.3290    0     0.000    3.741658   23.867241   14.343021
 130 Q     0.6645    0     0.000   30.481283   20.654707   33.996173
 131 Q     0.6645    0     0.000   28.156919   19.313001   35.035523
 132 Q    -1.3290    0     0.000   28.950604   20.541323   34.374118
 133 Q     0.6645    0     0.000   13.851693    2.475541   23.886138
 134 Q     0.6645    0     0.000   15.892597    3.836144   22.393255
 135 Q    -1.3290    0     0.000   14.569788    3.760555   23.281426
 136 Q     0.6645    0     0.000    8.730535   10.733644   30.292310
 137 Q     0.6645    0     0.000    8.069131    8.371487   28.232508
 138 Q    -1.3290    0     0.000    8.938405    9.391939   29.252961
 139 Q     0.6645    0     0.000    0.113384    9.429733   23.451501
 140 Q     0.6645    0     0.000    0.170075   11.527329   21.599570
 141 Q    -1.3290    0     0.000    0.850377   10.563569   22.657816
 142 Q     0.6645    0     0.000   40.440139   24.717618   18.897261
 143 Q     0.6645    0     0.000   42.065304   24.831001   21.410597
 144 Q    -1.3290    0     0.000   40.742495   24.679823   20.503529
 145 Q     0.6645    0     0.000   17.706734   32.578879   13.851693
 146 Q     0.6645    0     0.000   18.972850   30.556872   15.401268
 147 Q    -1.3290    0     0.000   18.953953   31.785194   14.418610
 148 Q     0.6645    0     0.000    6.689631   27.155365   27.892358
 149 Q     0.6645    0     0.000    5.782562   29.819878   27.079775
 150 Q    -1.3290    0     0.000    5.593589   28.251406   27.590002
 151 Q     0.6645    0     0.000   14.796556   32.578879   34.563091
 152 Q     0.6645    0     0.000   17.120919   33.315872   36.244947
 153 Q    -1.3290    0     0.000   16.043775   32.352111   35.564646
 154 Q     0.6645    0     0.000    1.058247   20.201172   17.631145
 155 Q     0.6645    0     0.000    3.325918   18.727186   18.500419
 156 Q    -1.3290    0     0.000    2.532233   20.012200   18.141371
 157 Q     0.6645    0     0.000    3.873939    8.220309   18.254754
 158 Q     0.6645    0     0.000    2.891281    8.050233   20.900371
 159 Q    -1.3290    0     0.000    3.628274    7.502213   19.653152
 160 Q     0.6645    0     0.000   29.744289   15.306782    3.477096
 161 Q     0.6645    0     0.000   31.312762   13.133597    2.324363
 162 Q    -1.3290    0     0.000   30.915920   14.683172    2.513336
 163 Q     0.6645    0     0.000   18.632700    7.143165   14.229638
 164 Q     0.6645    0     0.000   18.840570    6.443966   16.931946
 165 Q    -1.3290    0     0.000   19.483076    6.821911   15.552446
 166 Q     0.6645    0     0.000   15.779213   18.840570    8.881713
 167 Q     0.6645    0     0.000   17.933501   17.177611    7.861261
 168 Q    -1.3290    0     0.000   16.459515   17.725631    7.936850
 169 Q     0.6645    0     0.000   10.676953    5.480206   18.387035
 170 Q     0.6645    0     0.000   13.076905    5.102261   19.879919
 171 Q    -1.3290    0     0.000   12.245425    5.423514   18.576008
 172 Q     0.6645    0     0.000   25.341227   15.873700   35.942591
 173 Q     0.6645    0     0.000   23.564885   17.839015   37.378783
 174 Q    -1.3290    0     0.000   24.812104   17.347686   36.452817
 175 Q     0.6645    0     0.000   28.289200    8.409281   24.642029
 176 Q     0.6645    0     0.000   27.797871    5.820356   26.040426
 177 Q    -1.3290    0     0.000   28.326995    7.369932   25.870351
 178 Q     0.6645    0     0.000    6.292788   19.804330    8.050233
 179 Q     0.6645    0     0.000    7.672288   22.223179    8.862816
 180 Q    -1.3290    0     0.000    7.048678   20.786987    9.070685
 181 Q     0.6645    0     0.000   36.622892   12.774549   29.120680
 182 Q     0.6645    0     0.000   39.362995   12.037555   28.421481
 183 Q    -1.3290    0     0.000   38.134673   12.321014   29.423036
 184 Q     0.6645    0     0.000   35.734721   17.650042   11.867480
 185 Q     0.6645    0     0.000   37.529961   15.665830   10.676953
 186 Q    -1.3290    0     0.000   37.133119   17.026432   11.489535
 187 Q     0.6645    0     0.000   38.928358   10.695850   14.437508
 188 Q     0.6645    0     0.000   39.722043   13.322569   13.700514
 189 Q    -1.3290    0     0.000   38.720488   12.226528   14.267432
 190 Q     0.6645    0     0.000   22.638919    9.032891   16.667385
 191 Q     0.6645    0     0.000   23.375912   11.111590   18.273652
 192 Q    -1.3290    0     0.000   23.564885   10.242316   16.950843
 193 Q     0.6645    0     0.000   11.829686    8.825021   25.908145
 194 Q     0.6645    0     0.000   13.813898    7.048678   24.944385
 195 Q    -1.3290    0     0.000   13.322569    8.390384   25.624686
 196 Q     0.6645    0     0.000   15.854802   11.961966    3.363713
 197 Q     0.6645    0     0.000   18.368138   13.190288    4.289678
 198 Q    -1.3290    0     0.000   16.856357   12.661165    4.421959
 199 Q     0.6645    0     0.000   17.196508   19.728741    1.398397
 200 Q     0.6645    0     0.000   17.064227   18.009090    3.722760
 201 Q    -1.3290    0     0.000   17.650042   18.594905    2.362158
 202 Q     0.6645    0     0.000   29.517522   37.076427   13.946179
 203 Q     0.6645    0     0.000   28.780529   36.018180   16.554001
 204 Q    -1.3290    0     0.000   29.441933   37.076427   15.514652
 205 Q     0.6645    0     0.000   30.273413   35.054420   31.879680
 206 Q     0.6645    0     0.000   31.161584   37.019735   30.103337
 207 Q    -1.3290    0     0.000   30.254515   36.471714   31.256070
 208 Q     0.6645    0     0.000   18.141371   38.134673   19.105131
 209 Q     0.6645    0     0.000   18.103576   38.626002   22.053104
 210 Q    -1.3290    0     0.000   18.254754   37.737831   20.692501
 211 Q     0.6645    0     0.000   32.767851   29.479728   18.216960
 212 Q     0.6645    0     0.000   35.281187   30.103337   19.823227
 213 Q    -1.3290    0     0.000   33.939481   30.424591   18.878364
 214 Q     0.6645    0     0.000   14.909939   23.073556   33.882790
 215 Q     0.6645    0     0.000   14.172946   20.560220   35.318981
 216 Q    -1.3290    0     0.000   14.456405   22.090899   35.130009
 217 Q     0.6645    0     0.000   24.226289   29.082885   14.135151
 218 Q     0.6645    0     0.000   23.149145   28.421481   16.780768
 219 Q    -1.3290    0     0.000   24.320775   28.478173   15.628035
 220 Q     0.6645    0     0.000   35.432365    7.388829   17.196508
 221 Q     0.6645    0     0.000   34.959933    9.599809   18.746083
 222 Q    -1.3290    0     0.000   35.848105    8.428179   18.235857
 223 Q     0.6645    0     0.000   16.818563    4.837699    8.598254
 224 Q     0.6645    0     0.000   19.275207    3.892836    9.694295
 225 Q    -1.3290    0     0.000   17.820117    4.478651    9.788781
 226 Q     0.6645    0     0.000    9.202966   24.642029   37.359886
 227 Q     0.6645    0     0.000   11.943069   23.432604   36.755173
 228 Q    -1.3290    0     0.000   10.771439   24.188495   37.643345
 229 Q     0.6645    0     0.000    4.516445   28.251406    6.557350
 230 Q     0.6645    0     0.000    3.949528   29.026193    9.391939
 231 Q    -1.3290    0     0.000    4.818802   28.988399    8.012439
 232 Q     0.6645    0     0.000   27.703385   11.943069   35.507954
 233 Q     0.6645    0     0.000   25.643584   12.528884   37.511064
 234 Q    -1.3290    0     0.000   26.286091   12.528884   36.037077
 235 Q     0.6645    0     0.000   37.246502    7.842363   21.505083
 236 Q     0.6645    0     0.000   36.074872    8.069131   24.131803
 237 Q    -1.3290    0     0.000   37.227605    7.728980   23.073556
 238 Q     0.6645    0     0.000   37.737831   21.051549   16.062672
 239 Q     0.6645    0     0.000   39.003947   18.953953   14.531994
 240 Q    -1.3290    0     0.000   38.663797   19.766535   15.873700
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 488 Q     0.6645    0     0.000   27.797871   32.824543   20.201172
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 490 Q     0.6645    0     0.000    6.311685    5.253439   21.164933
 491 Q     0.6645    0     0.000    8.428179    3.609377   21.410597
 492 Q    -1.3290    0     0.000    7.728980    4.951082   21.656261
 493 Q     0.6645    0     0.000    7.351035   10.431288   23.224734
 494 Q     0.6645    0     0.000    9.146274    8.636048   21.807440
 495 Q    -1.3290    0     0.000    8.749432    9.958857   22.638919
 496 Q     0.6645    0     0.000   33.485947   31.218276   10.091138
 497 Q     0.6645    0     0.000   33.656022   28.572659   11.130487
 498 Q    -1.3290    0     0.000   34.166249   30.084440   10.979309
 499 Q     0.6645    0     0.000   11.451740   17.952398   28.440378
 500 Q     0.6645    0     0.000   14.343021   18.065782   29.385241
 501 Q    -1.3290    0     0.000   12.793446   18.519316   29.271858
 502 Q     0.6645    0     0.000   16.724076   14.683172   36.736276
 503 Q     0.6645    0     0.000   15.004426   13.076905   38.512619
 504 Q    -1.3290    0     0.000   15.401268   13.813898   37.152016
 505 Q     0.6645    0     0.000    9.864370   25.549097    7.105370
 506 Q     0.6645    0     0.000    7.653391   26.720728    8.692740
 507 Q    -1.3290    0     0.000    8.881713   25.738070    8.371487
 508 Q     0.6645    0     0.000   36.774071   31.501735   13.757206
 509 Q     0.6645    0     0.000   36.150461   31.615118   16.497309
 510 Q    -1.3290    0     0.000   37.095324   31.747399   15.287884
 511 Q     0.6645    0     0.000   14.418610   12.188734   24.963282
 512 Q     0.6645    0     0.000   16.100467   14.248535   25.738070
 513 Q    -1.3290    0     0.000   15.325679   13.417056   24.679823
 514 Q     0.6645    0     0.000   35.016625   32.408803   31.501735
 515 Q     0.6645    0     0.000   35.016625   31.312762   28.667145
 516 Q    -1.3290    0     0.000   35.678029   31.709605   30.141132
 517 Q     0.6645    0     0.000   22.034207   28.856118    8.938405
 518 Q     0.6645    0     0.000   20.994857   30.084440   11.168281
 519 Q    -1.3290    0     0.000   22.128693   29.423036   10.374596
 520 Q     0.6645    0     0.000   33.240283   24.188495   11.980864
 521 Q     0.6645    0     0.000   33.296974   24.944385    9.089583
 522 Q    -1.3290    0     0.000   32.862337   25.038871   10.676953
 523 Q     0.6645    0     0.000   29.309652    9.769884   13.927282
 524 Q     0.6645    0     0.000   27.476618   11.376151   15.514652
 525 Q    -1.3290    0     0.000   28.648248   11.111590   14.380816
 526 Q     0.6645    0     0.000   13.190288   26.531755   30.915920
 527 Q     0.6645    0     0.000   10.771439   25.719173   29.385241
 528 Q    -1.3290    0     0.000   11.791891   26.796317   30.103337
 529 Q     0.6645    0     0.000   22.072001   -0.415740   28.119125
 530 Q     0.6645    0     0.000   21.788542    2.626719   27.627796
 531 Q    -1.3290    0     0.000   22.506638    1.096041   27.608899
 532 Q     0.6645    0     0.000   10.639158   13.265877   21.675159
 533 Q     0.6645    0     0.000   12.982419   15.042220   21.864131
 534 Q    -1.3290    0     0.000   11.451740   14.683172   21.712953
 535 Q     0.6645    0     0.000   38.985050   27.873460   20.900371
 536 Q     0.6645    0     0.000   39.438584   30.424591   21.883029
 537 Q    -1.3290    0     0.000   38.512619   29.309652   21.429494
 538 Q     0.6645    0     0.000   27.967947    2.759000   20.295659
 539 Q     0.6645    0     0.000   28.931707    1.965315   22.827892
 540 Q    -1.3290    0     0.000   29.101782    2.381055   21.335008
 541 Q     0.6645    0     0.000   21.183830   31.804091    5.669178
 542 Q     0.6645    0     0.000   22.752303   29.952159    4.081808
 543 Q    -1.3290    0     0.000   21.599570   30.386796    5.064466
 544 Q     0.6645    0     0.000   16.818563   36.150461   26.002632
 545 Q     0.6645    0     0.000   17.555556   38.002393   28.138022
 546 Q    -1.3290    0     0.000   17.045330   37.586653   26.645138
 547 Q     0.6645    0     0.000   35.867002   16.761871   23.186940
 548 Q     0.6645    0     0.000   35.564646   13.832795   22.317666
 549 Q    -1.3290    0     0.000   35.715824   15.061117   23.338118
 550 Q     0.6645    0     0.000    4.951082   22.714508   31.596221
 551 Q     0.6645    0     0.000    7.691185   22.657816   31.142687
 552 Q    -1.3290    0     0.000    6.406172   22.336563   32.011961
 553 Q     0.6645    0     0.000   24.150700   36.018180   28.081330
 554 Q     0.6645    0     0.000   26.002632   37.000838   29.876570
 555 Q    -1.3290    0     0.000   24.660926   37.019735   29.101782
 556 Q     0.6645    0     0.000    2.947973   11.621816   14.777658
 557 Q     0.6645    0     0.000    4.195192    9.202966   14.229638
 558 Q    -1.3290    0     0.000    3.722760   10.355699   15.155604
 559 Q     0.6645    0     0.000   15.665830   10.072240   17.971296
 560 Q     0.6645    0     0.000   13.870590    8.598254   16.686282
 561 Q    -1.3290    0     0.000   14.645378    9.902165   16.875254
 562 Q     0.6645    0     0.000   39.570865   21.675159    8.333692
 563 Q     0.6645    0     0.000   37.284297   19.974405    7.861261
 564 Q    -1.3290    0     0.000   38.758283   20.522426    7.615596
 565 Q     0.6645    0     0.000   26.512858   17.744528   -0.548021
 566 Q     0.6645    0     0.000   25.379022   19.218515    1.814137
 567 Q    -1.3290    0     0.000   26.456166   18.689391    0.755890
 568 Q     0.6645    0     0.000   39.873221   26.493960   25.435714
 569 Q     0.6645    0     0.000   41.479489   27.646693   27.571104
 570 Q    -1.3290    0     0.000   40.383447   26.645138   26.947495
 571 Q     0.6645    0     0.000   28.648248   31.048200   29.725392
 572 Q     0.6645    0     0.000   27.079775   32.163139   31.993063
 573 Q    -1.3290    0     0.000   28.308097   31.577324   31.237173
 574 Q     0.6645    0     0.000   19.029542   17.102022   39.911016
 575 Q     0.6645    0     0.000   19.369693   17.895706   37.057529
 576 Q    -1.3290    0     0.000   19.501974   16.913049   38.342543
 577 Q     0.6645    0     0.000   21.523981   25.057769   34.638680
 578 Q     0.6645    0     0.000   23.451501   23.205837   33.164694
 579 Q    -1.3290    0     0.000   22.034207   23.716063   33.750509
 580 Q     0.6645    0     0.000   40.232269   20.805885   22.034207
 581 Q     0.6645    0     0.000   40.024400   19.501974   24.585337
 582 Q    -1.3290    0     0.000   39.646454   19.766535   23.054659
 583 Q     0.6645    0     0.000   19.464179   38.248057    9.637603
 584 Q     0.6645    0     0.000   17.158713   36.792968   10.506877
 585 Q    -1.3290    0     0.000   18.009090   37.624447    9.448631
 586 Q     0.6645    0     0.000   31.596221   13.360364   35.394570
 587 Q     0.6645    0     0.000   31.728502   10.469083   34.941036
 588 Q    -1.3290    0     0.000   31.331659   11.999761   34.581988
 589 Q     0.6645    0     0.000   36.433920   18.179165   28.648248
 590 Q     0.6645    0     0.000   34.411913   19.955508   29.857673
 591 Q    -1.3290    0     0.000   34.959933   18.821672   28.837221
 592 Q     0.6645    0     0.000   19.955508    4.100706   20.522426
 593 Q     0.6645    0     0.000   18.519316    2.721206   18.613802
 594 Q    -1.3290    0     0.000   18.651597    3.684966   19.842124
 595 Q     0.6645    0     0.000   32.314317   38.909461   26.248296
 596 Q     0.6645    0     0.000   31.615118   36.150461   25.435714
 597 Q    -1.3290    0     0.000   32.200933   37.303194   26.399474
 598 Q     0.6645    0     0.000   22.997967    7.974644   10.828131
 599 Q     0.6645    0     0.000   23.697166    5.234541    9.788781
 600 Q    -1.3290    0     0.000   23.905036    6.670733   10.487980
 601 Q     0.6645    0     0.000   19.048439   20.692501   33.939481
 602 Q     0.6645    0     0.000   19.237412   18.330343   32.333214
 603 Q    -1.3290    0     0.000   18.670494   19.218515   33.485947
 604 Q     0.6645    0     0.000    4.025117   16.270542   22.166488
 605 Q     0.6645    0     0.000    3.231432   16.270542   24.868796
 606 Q    -1.3290    0     0.000    4.025117   16.799665   23.602679
 607 Q     0.6645    0     0.000   21.316111   22.506638    1.681856
 608 Q     0.6645    0     0.000   23.753858   24.226289    2.286569
 609 Q    -1.3290    0     0.000   22.790097   22.922378    2.343260
 610 Q     0.6645    0     0.000   11.754097   18.084679   32.881235
 611 Q     0.6645    0     0.000   12.831240   16.062672   34.600886
 612 Q    -1.3290    0     0.000   11.961966   17.385480   34.298529
 613 Q     0.6645    0     0.000   10.809233   17.612248    4.648726
 614 Q     0.6645    0     0.000   12.056453   19.350796    2.664514
 615 Q    -1.3290    0     0.000   10.828131   18.443727    3.288123
 616 Q     0.6645    0     0.000   30.405693   28.062433   32.219831
 617 Q     0.6645    0     0.000   32.030858   26.493960   30.537974
 618 Q    -1.3290    0     0.000   30.953714   26.701830   31.615118
 619 Q     0.6645    0     0.000    4.762110   33.996173   26.626241
 620 Q     0.6645    0     0.000    6.047124   33.296974   24.320775
 621 Q    -1.3290    0     0.000    5.895946   33.259180   25.832556
 622 Q     0.6645    0     0.000   29.385241   19.709844    3.193637
 623 Q     0.6645    0     0.000   31.293865   18.859467    5.215644
 624 Q    -1.3290    0     0.000   30.084440   19.747638    4.610932
 625 Q     0.6645    0     0.000   35.583543   22.128693   33.240283
 626 Q     0.6645    0     0.000   35.167803   19.275207   33.561536
 627 Q    -1.3290    0     0.000   34.676475   20.805885   33.315872
 628 Q     0.6645    0     0.000    4.799904   27.363234   24.207392
 629 Q     0.6645    0     0.000    5.839254   26.815214   21.486186
 630 Q    -1.3290    0     0.000    4.686521   26.966392   22.620022
 631 Q     0.6645    0     0.000   24.094008   34.468605   13.908384
 632 Q     0.6645    0     0.000   21.448392   34.903242   14.777658
 633 Q    -1.3290    0     0.000   22.903481   35.356776   14.513097
 634 Q     0.6645    0     0.000   29.045091    1.606267   26.985289
 635 Q     0.6645    0     0.000   26.078221    1.568473   26.645138
 636 Q    -1.3290    0     0.000   27.608899    2.022007   26.304988

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.040048075812     0.00000000     0.00000000
 H      1   2   0     1.171793497166   112.46516980     0.00000000
 C      1   2   3     1.520427571442    96.78050402   244.23438097
 H      4   1   2     1.108602724153   103.38522932   218.83012373
 H      4   1   2     1.125166654323   106.82600835   324.25753785
 C      4   1   2     1.583571911850   122.70735064    96.46405774
 H      7   4   1     1.037304198391   110.74348454   147.95575012
 H      7   4   1     1.095947079014   107.63927087    27.78345023
 C      7   4   1     1.472345068250   116.99977828   264.81592816
 H     10   7   4     1.103902169578   115.26119434    58.63511379
 H     10   7   4     1.093892133622   105.18973725   299.99064423
 O     10   7   4     1.511489331752   107.77283509   186.06880376
 H     13  10   7     0.934558719396   106.43261722   203.34835028
 O      1   2   3     1.416862731530   101.48057213   119.60407183
 H     15   1   2     1.040432602334   102.63680604   162.44710618
 O     16  15   1     1.723745920952   143.52308954   137.06528805
 H     17  16  15     0.996644369873    79.90587110   116.94721550
 H     17  16  15     1.029174426421    80.85348482   358.73144299
 O      5   4   1     2.709335711941   149.73120817   200.84338227
 H     20   5   4     0.962133046933    94.32754949   305.96004388
 H     20   5   4     0.983564944475    68.12179707   199.68579840
 O     11  10   7     2.991387637870   159.40714450    30.79559218
 H     23  11  10     0.923525852372    59.03523316   261.71263948
 H     23  11  10     0.965505049184    68.71580139   140.63770095
 O      8   7   4     2.477195995476   138.20068722   100.15293310
 H     26   8   7     0.946255779375   125.88212068   154.82345396
 H     26   8   7     0.986458311334    44.66817550    97.25043442
 O      3   1   2     2.937039325579   141.74597830   121.71489165
 H     29   3   1     0.950999474237    84.19304430    80.19786399
 H     29   3   1     0.977752524926    76.47505796   334.24496271
 O     15   1   2     2.785677655437   153.10461910    37.90036409
 H     32  15   1     0.996293129556    10.99572388   346.82359533
 H     32  15   1     0.995489829180   100.37899174   169.95108380
 O     15   1   2     2.910532597309   104.91767493   307.38567968
 H     35  15   1     0.957914401186     9.91496337   204.07606432
 H     35  15   1     0.970772887961    97.46733039    51.47482579
 O     24  23  11     1.816507638299   164.52833176   224.14834364
 H     38  24  23     0.987370244640   148.98847916    86.33857262
 H     38  24  23     0.966488489326    94.15486124   303.37050811
 O     32  15   1     2.901603005237    96.94671540    40.90122323
 H     41  32  15     0.986458311334     6.13827825   269.83316592
 H     41  32  15     0.991463564636   103.92059763   296.95766526
 O     31  29   3     2.838115571995   108.21040064   263.70585288
 H     44  31  29     0.942019108086    76.88604225     4.82543784
 H     44  31  29     1.037593369293    59.61067468   130.67251079
 O     31  29   3     1.767512376194   157.96908219   152.17847661
 H     47  31  29     0.987522151650    78.25161093   357.13674475
 H     47  31  29     0.942814934120   157.07372748   108.33517025
 O     14  13  10     2.017250604164   173.76847510   100.75851489
 H     50  14  13     0.983717439105    95.70607701    32.47879748
 H     50  14  13     1.002945661539   100.52311163   280.11729546
 O     30  29   3     2.639583300447   155.04041934   259.89694132
 H     53  30  29     0.967987603226   159.37384288   272.96718064
 H     53  30  29     0.958175349297    83.91278905    37.73120163
 O     50  14  13     2.792615261722    93.50600037   152.38172956
 H     56  50  14     0.943451111611   118.71133289    80.30356978
 H     56  50  14     1.000499875062    10.57012610   114.46338466
 O     23  11  10     3.190611226709   151.06344941   180.68180960
 H     59  23  11     0.965297881485    29.00509216   206.14629935
 H     59  23  11     0.980102035504    91.75554076   331.44406361
 O     18  17  16     1.983078414990   154.23255212    39.21204748
 H     62  18  17     0.959895827681   112.71660988   136.89681528
 H     62  18  17     0.963794583923   125.50051249   269.02953149
 O     52  50  14     1.756217526390   163.23225059   141.81058033
 H     65  52  50     0.952575456329   102.02725463   313.39897666
 H     65  52  50     1.004241006930   143.38901621    73.36545929
 O     54  53  30     2.699722207932   100.27853240   187.71666734
 H     68  54  53     0.983564944475    82.27997856   222.78247721
 H     68  54  53     0.992471662064    56.27040882   332.37099945
 O     32  15   1     2.683915050817   144.93580694   313.66259048
 H     71  32  15     0.965038859321   104.07758194   331.81623586
 H     71  32  15     0.942814934120     7.70317017   304.61412778
 O     57  56  50     2.502019184579   116.39523305   316.69383965
 H     74  57  56     0.952995278058    78.22216444   203.50684475
 H     74  57  56     0.958384056629    60.06475200    87.41870082
 O     27  26   8     2.693139431964    96.08409952   196.08253845
 H     77  27  26     0.940691235210    60.89451802    14.11329277
 H     77  27  26     0.980815986819   149.34771958   320.68595518
 O     61  59  23     2.863895947831    95.72089119    69.07070168
 H     80  61  59     0.976217188949    47.46676333    24.84142646
 H     80  61  59     0.987117014340    99.35639852   283.17396796
 O     45  44  31     1.948691868921   164.05752472    57.61920012
 H     83  45  44     0.987167665597    81.56741701   288.88378437
 H     83  45  44     0.901443287179   147.02167077    31.66863627
 O     12  10   7     2.460914464178   164.47858510    78.92507033
 H     86  12  10     0.946414285606    66.64221546   244.57625106
 H     86  12  10     0.965712172441    58.68745401   121.47158854
 O     30  29   3     2.874595623736   139.35333880    63.08662060
 H     89  30  29     0.983564944475   128.84085619   264.57069972
 H     89  30  29     0.964313227121    63.61461589   175.41487219
 O     28  26   8     2.219436865513   142.30040588   143.60234144
 H     92  28  26     0.965867485735   147.90704558   207.72091116
 H     92  28  26     0.976370831191    68.45753070   131.29274582
 O     85  83  45     1.981136037732   162.33794510    71.33671311
 H     95  85  83     1.021224754890   104.55953123   158.76990056
 H     95  85  83     0.977496803064    88.36364638   269.96223217
 O     90  89  30     2.104019961882   162.35690918   193.34923505
 H     98  90  89     0.982038695775   103.40443999   143.80399218
 H     98  90  89     0.977445650663   119.85911275   257.11016196
 O     87  86  12     1.829562789302   150.26284611   135.98233653
 H    101  87  86     1.000299955013    90.36629744   171.19920820
 H    101  87  86     1.004489920308   119.29013341    68.07739747
 O     27  26   8     1.951025371439   161.92872085   129.98038935
 H    104  27  26     0.990908673895   111.23737346   179.83805750
 H    104  27  26     0.996794863550    91.53217732    73.55996143
 O     34  32  15     1.734185687866   178.82305145   227.24541998
 H    107  34  32     0.952995278058   143.01258517   142.26117925
 H    107  34  32     0.934505216679   101.57950068   276.11913298
 Q     44  31  29     4.401851883015   168.82984199    12.13022316
 Q    110  44  45     1.531992167082   119.63178544    85.52587256
 Q    110  44  45     0.842021377401   130.68425389   113.64295773
 Q     72  71  32     4.952554896213   173.52278636   209.61856576
 Q    113  72  71     1.654871596227    69.85667383   105.48361148
 Q    113  72  71     0.875099994286    89.32046950   103.75598755
 Q     69  68  54     6.281130471500   140.79663455   200.63744992
 Q    116  69  68     1.541590088188    12.59273395    11.14275276
 Q    116  69  68     0.839404550857    23.11593806   292.07493827
 Q     67  65  52     5.834697935626   118.76197660   350.46182194
 Q    119  67  65     1.449896548034   148.35528676    71.39606641
 Q    119  67  65     0.802309167341   130.77068965    35.68493031
 Q     93  92  28     3.510227912828    84.58414948   197.06580885
 Q    122  93  92     1.498032042381    13.12824868   262.76466967
 Q    123 122  93     0.827345151675    25.34436500   168.56043378
 Q     56  50  14     2.138924963621   104.32996442   325.49018626
 Q    125  56  50     1.606175581934   131.71805977   122.96788366
 Q    125  56  50     0.869770084563   135.26270272   154.62816027
 Q     56  50  14     2.124547010541   146.23879931   223.29301185
 Q    128  56  50     1.620925661466   155.52956763    50.88246256
 Q    128  56  50     0.880056816348   170.74830389   339.68495083
 Q     54  53  30     2.469615354666   141.81799704    69.08619664
 Q    131  54  53     1.522990479287    60.23894276   243.18980570
 Q    131  54  53     0.836480723030    50.06374436   214.37203201
 Q     96  95  85     5.325729996911    92.92464902   265.64607827
 Q    134  96  95     1.519506498834    40.69226856    14.03284876
 Q    134  96  95     0.842140130857    15.41819543     2.67335260
 Q    136 134  96     6.076865968573    91.65498262   358.77520306
 Q    137 136 134     1.695022123749    42.65922421   308.65021992
 Q    138 137 136     0.891515563521    19.48431308    15.25964044
 Q    138 137 136     4.943541240852   114.92388065   215.66289391
 Q    140 138 137     1.481013166721   113.97257469    68.58187724
 Q    140 138 137     0.829759001156    86.59960333    71.99547295
 Q     71  32  15     3.691246401962   100.19602143   194.86810619
 Q    143  71  32     1.584960567333   150.51992233    18.76850602
 Q    144 143  71     0.852525659438    22.84804507   340.51898116
 Q     86  12  10     3.487391575375   146.11665969   185.03978227
 Q    146  86  12     1.505390314835    24.53136442    92.97348073
 Q    147 146  86     0.832466215531    25.76503909   122.15931268
 Q    124 123 122     2.342733446212   135.48072600   230.14063938
 Q    149 124 123     1.550290295396   158.25173974    72.81822245
 Q    149 124 123     0.835703296631   151.95880247   135.69145912
 Q    105 104  27     4.787201687834   106.47256776   127.88872084
 Q    152 105 104     1.567513955281   143.76466216   324.92394167
 Q    153 152 105     0.845340168216    22.92739443   277.58637977
 Q    129 128  56     2.511433853399   101.88956032   324.16470645
 Q    155 129 128     1.503329637837   111.08743310    13.64497026
 Q    156 155 129     0.821522975942    24.72503721    32.88818340
 Q    142 140 138     3.086502875424   109.58790250    85.07449537
 Q    158 142 140     1.496161755961    30.41491377   325.14136751
 Q    159 158 142     0.819634064690    26.15896851   175.92572119
 Q    113  72  71     3.370993918713   114.57727459   247.00174075
 Q    161 113  72     1.543858801834    82.15676965   158.45918227
 Q    162 161 113     0.852349693494    26.43658980   257.77639909
 Q     60  59  23     2.333173804070    92.70525886   151.76836459
 Q    164  60  59     1.481181960463   111.44521475   158.53680516
 Q    165 164  60     0.829759001156    28.45966036   300.05977970
 Q     82  80  61     3.252122383921    82.34548882   268.40075852
 Q    167  82  80     1.538050714378    46.57418738     1.10123858
 Q    168 167  82     0.833126641034    24.50174733   158.69819118
 Q    136 134  96     3.432171324395   103.29737896   268.70701336
 Q    170 136 134     1.508973160795    20.71300142   212.91492638
 Q    171 170 136     0.835822947759    25.54971946   167.56100019
 Q    132 131  54     2.400604090641   157.95927815    86.13083179
 Q    173 132 131     1.594615941222    88.09280271   178.99165693
 Q    174 173 132     0.862148479092    23.24474305     7.86339472
 Q     45  44  31     2.334394996568    94.34490112   277.18320362
 Q    176  45  44     1.578638654031   137.24082810   217.88223401
 Q    176  45  44     0.851704173995   156.99553081   191.88177922
 Q    121 119  67     2.488111733825   116.14725107   356.34943196
 Q    179 121 119     1.534991856656   156.09454712    73.65692921
 Q    180 179 121     0.835822947759    24.61426779   239.25032207
 Q     48  47  31     3.976568872785   116.30132893   161.85479356
 Q    182  48  47     1.546447541949   141.56602113   344.19584531
 Q    182  48  47     0.850411665019   166.30660945   343.78485958
 Q     72  71  32     2.532449407195   151.50728414   233.59844172
 Q    185  72  71     1.549806439527   159.51847430   357.85222928
 Q    185  72  71     0.834565755348   134.97060041   353.30162299
 Q    186 185  72     3.380029585669   114.96331808    85.73205905
 Q    188 186 185     1.503529181626    35.81550327   270.80353494
 Q    188 186 185     0.822374610503    30.67127434   317.65736637
 Q    166 165 164     2.122710531373   102.16291289   143.46749107
 Q    191 166 165     1.443814392503   142.75658063   311.41314383
 Q    191 166 165     0.819878039711   162.04434187   256.24495466
 Q    138 137 136     2.351722772777    94.95351131   337.58903627
 Q    194 138 137     1.498732798066   134.97537387   132.44763896
 Q    194 138 137     0.836361166004   149.88505630    95.55631086
 Q    168 167  82     3.806835956539   114.84380881   148.55215585
 Q    197 168 167     1.559326777812    41.82925800   170.23723507
 Q    198 197 168     0.850470458041    23.97967017    35.09029281
 Q    169 168 167     3.639684052222    87.44454279   119.81269512
 Q    200 169 168     1.531633115338    19.72068513    60.21812269
 Q    200 169 168     0.823225364041    39.65018021    33.55561602
 Q     41  32  15     5.679084433252   159.43551856   179.26754748
 Q    203  41  32     1.539512909982    48.65646000   242.56418576
 Q    203  41  32     0.830963296422    68.98410746   259.43963347
 Q    117 116 118     2.365354096113    98.62277914   293.23212745
 Q    206 117 116     1.478546583642   137.50800622    45.22334258
 Q    206 117 116     0.819451035755   151.33293218     5.41817150
 Q    146  86  12     4.052764488593   118.07618579    61.20312456
 Q    209 146  86     1.581644713581   142.66444166   340.14154862
 Q    210 209 146     0.863539228987    24.07534269    17.79218064
 Q     41  32  15     2.139345694365   102.85803474   154.23351915
 Q    212  41  32     1.612544573027   146.30996165   325.85115694
 Q    212  41  32     0.870000000000   162.08630665   283.32246404
 Q     98  90  89     3.602027207004   100.51141698     2.66537668
 Q    215  98  90     1.580696049214   125.69362438   336.00372209
 Q    216 215  98     0.829819257429    22.50518290   160.65899377
 Q     43  41  32     2.822109140342   134.37504496   156.65784020
 Q    218  43  41     1.551579840034    78.70259933   292.60983497
 Q    218  43  41     0.853814968245    52.60323071   293.67789500
 Q    188 186 185     2.935404571775   128.22354683    51.25634922
 Q    221 188 186     1.450448206590    84.77408220   290.67246357
 Q    221 188 186     0.808331615118    76.18725625   264.09589495
 Q    164  60  59     3.360119045510   106.42831101   342.92789954
 Q    224 164  60     1.508774337003    62.17472984    99.39227634
 Q    225 224 164     0.831564790019    26.06931608    27.91770994
 Q    217 216 215     3.308065900190   101.73899297   126.59858292
 Q    227 217 216     1.616941557385     9.69222881    90.04956433
 Q    228 227 217     0.874814266002    22.65291470   171.59027125
 Q    180 179 121     3.801762749042   113.63421756   104.78170535
 Q    230 180 179     1.583698203573    89.79920701   115.37025987
 Q    231 230 180     0.863075894693    24.75971838    92.00830034
 Q    173 132 131     2.437580767893   108.04567201    18.90385620
 Q    233 173 132     1.551708735556    53.47675898   142.41331436
 Q    234 233 173     0.850881895447    24.91948738    42.82579233
 Q    223 221 188     1.906987152552   127.75378565   234.14252785
 Q    236 223 221     1.526728528587   130.96391695   254.35178232
 Q    236 223 221     0.832225930863   155.75820898   257.91087393
 Q     71  32  15     1.923850306027   110.07318072   245.06329176
 Q    239  71  32     1.528757665557   130.79032629   120.38912872
 Q    239  71  32     0.844097150807   151.44638853    95.50179049
 Q     48  47  31     2.263271967749   122.43675725   196.93996681
 Q    242  48  47     1.577529714459    95.43542552   193.66209072
 Q    243 242  48     0.853522114535    24.25496515    52.20201556
 Q    157 156 155     2.121391053059    92.58165858   273.23162576
 Q    245 157 156     1.523778199083   159.61568662   299.53967220
 Q    245 157 156     0.838391316749   160.88578838    25.76148265
 Q     67  65  52     2.558026583130   158.12419885   280.62985337
 Q    248  67  65     1.438957956300    75.13991383   182.25210369
 Q    248  67  65     0.799812478022    52.13163727   198.42224771
 Q     84  83  45     2.831218818813    80.21698441   248.80859034
 Q    251  84  83     1.555281325034   124.82302923   246.85632453
 Q    251  84  83     0.822070556583   144.46090631   224.84106216
 Q     98  90  89     1.790809872655   125.08026147    32.32076805
 Q    254  98  90     1.606673582281   146.48213034   127.00930159
 Q    255 254  98     0.859651092013    22.45037975   143.01139632
 Q    213 212  41     2.770144400568   127.64846917   299.02643094
 Q    257 213 212     1.614187101918    98.81191648    64.61293076
 Q    258 257 213     0.874070935336    22.66018291   264.45404118
 Q    118 116  69     4.487148314910   102.47309452   289.95947670
 Q    260 118 116     1.478106897352   174.02057820   153.44409543
 Q    260 118 116     0.806597793203   149.25711607   179.40276152
 Q    152 105 104     2.818332840528    44.51649882   131.95348577
 Q    263 152 105     1.533949151700    70.96620898    59.46528042
 Q    263 152 105     0.842674314311    52.55380039    80.01763388
 Q    200 169 168     4.353056397521    70.16301676   287.35814215
 Q    266 200 169     1.553351215920   105.30910558   347.75688093
 Q    266 200 169     0.841546195999    84.31002571   335.71672482
 Q    200 169 168     3.007341018242   106.37356513   183.18161969
 Q    269 200 169     1.553994851986    55.56897752    40.38270779
 Q    269 200 169     0.845813218152    31.45328562    27.66774381
 Q    248  67  65     2.556266809236   161.23161829   340.83427134
 Q    272 248  67     1.577656489861    73.05360897    71.75649596
 Q    273 272 248     0.849234949822    23.87025756   296.42990622
 Q    110  44  45     2.185108692949    18.11646587    18.82461817
 Q    275 110  44     1.618023485614    71.97183569   303.11000265
 Q    275 110  44     0.860232526704    53.36676463   287.91389589
 Q    161 113  72     3.579245730597    73.14714734   342.80135382
 Q    278 161 113     1.471767644705   170.46887325   333.54431627
 Q    278 161 113     0.820426718239   141.96830229   323.08660777
 Q    273 272 248     2.238347604819   140.55687690   227.89154245
 Q    281 273 272     1.631134574460    73.01907718   164.00723487
 Q    281 273 272     0.880284045067    60.30812387   184.26242987
 Q    174 173 132     2.986553197249   114.54314430   328.76949183
 Q    284 174 173     1.473974219585    83.44670921    72.84896982
 Q    284 174 173     0.806101730553   103.41651146    91.79928838
 Q    122  93  92     2.433310502176   161.23999609   186.76439093
 Q    287 122  93     1.501366044641   147.88578199    92.33997959
 Q    288 287 122     0.824196578493    25.69053945   275.35746871
 Q    221 188 186     1.881302740125   114.36444177    83.39280537
 Q    290 221 188     1.532318504750   101.37571750   287.33702119
 Q    291 290 221     0.834086326467    24.63033626    52.76273202
 Q     79  77  27     2.783900141887   171.48558171    34.66417115
 Q    293  79  77     1.551096386431    61.09333751   123.30998019
 Q    294 293  79     0.847230783199    25.18631105   324.41867188
 Q    280 278 161     1.946843599265   119.28097923    63.19967913
 Q    296 280 278     1.575182529106   133.81683338   268.83150613
 Q    296 280 278     0.829517932296   157.61975322   285.83823418
 Q     20   5   4     2.800910566227   174.61377551   164.62599950
 Q    299  20  21     1.466526508455    72.23188971   156.97296387
 Q    300 299  20     0.808640834982    25.19185902   199.90015836
 Q    114 113  72     2.194219679066   143.82417455    65.29070923
 Q    302 114 113     1.512811951301    62.62345165   221.83112914
 Q    303 302 114     0.823043133742    25.61918826    65.97666485
 Q    232 231 230     2.405285845799   107.91290141   178.23467803
 Q    305 232 231     1.516904743219   134.92581981   114.81249550
 Q    305 232 231     0.810308583195   159.66039656   108.39987369
 Q    267 266 200     2.386503718832   116.65224714   150.11430639
 Q    308 267 266     1.513836186646    70.94639672   144.90419414
 Q    308 267 266     0.826619622317    59.03833071   168.61769913
 Q    143  71  32     2.482861252668    75.78585137   220.82547023
 Q    311 143  71     1.441457595630    66.11185609     9.84671160
 Q    312 311 143     0.806845710158    27.06187095   337.61237897
 Q    301 300 299     3.073157984875    86.13982835   234.58515837
 Q    314 301 300     1.514463601411    30.74608024   224.96929391
 Q    315 314 301     0.838212383588    25.99660647   188.87687231
 Q    241 239  71     3.347551343893   118.74745530   256.06976105
 Q    317 241 239     1.467787450553    67.49637365   124.17195479
 Q    318 317 241     0.810617048920    25.57910028   151.30797602
 Q    142 140 138     1.694077920286    93.24217314   299.45611687
 Q    320 142 140     1.610527863776   140.88223113    44.14527796
 Q    321 320 142     0.872353139503    26.55817661   185.15261048
 Q    316 315 314     2.158193689176    81.08637202   254.61054581
 Q    323 316 315     1.594804063200   113.29408226   333.50459340
 Q    324 323 316     0.854458893101    23.17871761   116.49192004
 Q    137 136 134     2.412799204244   137.77285322    76.69002623
 Q    326 137 136     1.633799253274    82.00035923   148.77128689
 Q    327 326 137     0.878407650240    22.36378845   331.46666059
 Q    203  41  32     3.508503954679   103.37399457   155.07314220
 Q    329 203  41     1.585244460643   105.86662208   152.43383974
 Q    330 329 203     0.859883713068    24.52955660   116.50017327
 Q     37  35  15     2.153160467778   148.65700833   186.97322322
 Q    332  37  35     1.555184876470    81.34165052   218.62648879
 Q    332  37  35     0.840832920383    63.61727470   201.04791632
 Q    266 200 169     2.685274660067    46.87442479    71.54851856
 Q    335 266 200     1.616353921640   121.61729137   229.58538385
 Q    335 266 200     0.860116271210   138.58151548   211.93781444
 Q    258 257 213     2.199295341695   133.01446126   121.17781324
 Q    338 258 257     1.558236182355    70.65535293   216.99366664
 Q    338 258 257     0.851528038294    62.48085883   192.05821021
 Q    169 168 167     2.174603412119   118.79629069   210.47595782
 Q    341 169 168     1.444818327680   114.72008556   138.29988549
 Q    341 169 168     0.815168694198   138.72731641   157.77746673
 Q    237 236 223     2.397290136800   153.37852182   324.72398911
 Q    344 237 236     1.489194413097    80.22203854   107.24209542
 Q    344 237 236     0.817863069224    61.51807918   124.34143623
 Q    111 110  44     3.114305701115   155.82905025    46.83515493
 Q    347 111 110     1.644718820954   100.92418962    54.66797212
 Q    347 111 110     0.880738326633   121.96775299    57.67249516
 Q    150 149 124     3.250938326084   118.69510731    36.72170472
 Q    350 150 149     1.633676834628   144.35991494   192.98609262
 Q    350 150 149     0.871837140755   125.12394771   175.72232910
 Q    122  93  92     2.582595593584   119.79914774    88.80616649
 Q    353 122  93     1.567354458953    59.59581657   242.71619392
 Q    353 122  93     0.851175657547    41.51912507   221.03770563
 Q    278 161 113     4.318356168729    76.54169638    76.43480049
 Q    356 278 161     1.475737103959    25.97737577    95.38017372
 Q    356 278 161     0.828613299435    39.49908426   142.81149149
 Q    279 278 280     2.076102116949   119.16832726   150.83208259
 Q    359 279 278     1.544797721386    94.87945998    90.69941393
 Q    360 359 279     0.825227241431    23.97746115    26.38387557
 Q    270 269 200     2.271673392017   140.67984955   126.88716944
 Q    362 270 269     1.555827753963    86.07219215   192.98657899
 Q    363 362 270     0.852173691216    24.41220601   308.78980627
 Q    131  54  53     2.427859139242   111.76628456   137.43372495
 Q    365 131  54     1.447791421442   102.17975897   119.33479668
 Q    366 365 131     0.808517161228    28.16085046   139.24000041
 Q    113  72  71     2.477740906552    94.75865951   320.79567579
 Q    368 113  72     1.451378654935    63.31095222   245.84711329
 Q    369 368 113     0.803243425121    28.51380867    51.61588365
 Q    110  44  45     3.210436107447   109.23349529   358.15748791
 Q    371 110  44     1.580696049214    84.75164888    85.44684876
 Q    372 371 110     0.861278120005    25.34281293   141.34735864
 Q    337 335 266     2.124005649710   138.81997104   252.22846620
 Q    374 337 335     1.551708735556   127.84528265   198.83043879
 Q    375 374 337     0.844274836768    23.36931780   193.24245401
 Q    231 230 180     2.369514718249   137.84455849    21.50961675
 Q    377 231 230     1.485159924049   161.95942850   110.38533350
 Q    378 377 231     0.815230028888    26.71544638   329.71571276
 Q    204 203  41     3.281249761905   138.33645827    99.48727062
 Q    380 204 203     1.446443915263    94.49057717   268.44873244
 Q    381 380 204     0.813265024454    27.28066510   255.68972245
 Q    263 152 105     2.301781918428   135.19475506   276.20875545
 Q    383 263 152     1.531045394494    84.96814859   282.18183761
 Q    383 263 152     0.825106053789    67.58480223   299.70396811
 Q    211 210 209     2.131759836379   125.21789701   139.28135805
 Q    386 211 210     1.561857868053   153.85356561   256.36070105
 Q    386 211 210     0.823953882205   174.57354503   198.54577210
 Q    196 194 138     1.972029411545   116.42134785   318.52791032
 Q    389 196 194     1.495392924953   143.37473038   286.70196481
 Q    390 389 196     0.836540495135    27.11183206   185.17902685
 Q    360 359 279     2.492909946228    94.94563363   242.01641872
 Q    392 360 359     1.572354921765    86.02970369   281.72783415
 Q    392 360 359     0.858254041645    88.34212632   257.84944029
 Q    247 245 157     1.902104098098   107.14104093    34.77734054
 Q    395 247 245     1.466901496352   137.08369116   130.73946349
 Q    396 395 247     0.799812478022    27.20046044   174.24069036
 Q    235 234 233     1.932588937151    91.12201197   125.92774185
 Q    398 235 234     1.430978686075   128.32653865   291.47258243
 Q    398 235 234     0.809938269253   144.10373646   327.23931974
 Q     89  30  29     1.758095560543   107.87351612    44.03743087
 Q    401  89  30     1.494657151323   157.58421683    99.51491844
 Q    401  89  30     0.826075057123   167.81502473   192.33656398
 Q    377 231 230     2.191027156381    63.00085903   183.47844272
 Q    404 377 231     1.580980708295   100.85584982    44.27607413
 Q    404 377 231     0.835463942968    80.66256240    47.36866882
 Q    306 305 232     2.308441032385   160.85935929   281.33839841
 Q    407 306 305     1.534568343216    99.10215055   175.30142401
 Q    408 407 306     0.850000000000    26.03722592    92.90510918
 Q     51  50  14     3.252752680423   145.05891669    29.66295818
 Q    410  51  50     1.475432140086   123.33601696    66.84035201
 Q    411 410  51     0.816333265278    27.78250703   231.66211830
 Q    183 182  48     2.496116984438    97.56219476    80.60314736
 Q    413 183 182     1.520855022676   152.07809386    45.43607467
 Q    414 413 183     0.830903123114    25.07348673   291.21063652
 Q    198 197 168     2.045360603903   101.86760456   215.37612975
 Q    416 198 197     1.636734553921    73.42325994   152.56622303
 Q    417 416 198     0.871837140755    21.35428214    90.43047063
 Q    243 242  48     2.556032081176   146.20487042    35.86376356
 Q    419 243 242     1.608291018442   122.00796920   344.32141745
 Q    419 243 242     0.866083136887   144.03743280   357.33633466
 Q    156 155 129     2.168709293566   134.85182781   239.66556414
 Q    422 156 155     1.601124604770    72.76560446   313.36205142
 Q    422 156 155     0.865794432877    57.38646789   294.70490000
 Q     66  65  52     2.728589379148   104.59600300    59.96993408
 Q    425  66  65     1.565918260957   171.96482685   126.38337950
 Q    425  66  65     0.859941858500   162.49769650   319.42130382
 Q    251  84  83     3.191504347483   111.55487870    33.13201901
 Q    428 251  84     1.458937969895   141.32469759   322.25898931
 Q    428 251  84     0.813080561814   117.00042835   337.76196196
 Q    306 305 232     2.278442450447    97.60833045   330.24708369
 Q    431 306 305     1.591885674287    60.06764910   267.04777748
 Q    432 431 306     0.848587060943    24.76706148   259.37799238
 Q    293  79  77     2.030517175500   144.73636862   326.52349288
 Q    434 293  79     1.629754582752    73.93967819   232.56065208
 Q    435 434 293     0.887355622059    23.43299247    54.64271726
 Q    325 324 323     2.641855408610   124.13488091   113.87183050
 Q    437 325 324     1.534568343216    82.03885614    56.18399944
 Q    437 325 324     0.849705831450   103.76688929    42.17790516
 Q    387 386 211     2.644711704515    86.92891260   359.89587031
 Q    440 387 386     1.447929556298   114.53604503   136.87318685
 Q    441 440 387     0.823346828499    29.54807993   249.62320200
 Q    367 366 365     1.978004044485    98.85211319   120.37725830
 Q    443 367 366     1.474754216810   177.84148701   175.59860261
 Q    444 443 367     0.830963296422    28.53535644    73.00836074
 Q    327 326 137     2.504795400826   122.28430423   166.47396616
 Q    446 327 326     1.583603485725    69.76091338   185.09358170
 Q    446 327 326     0.853580693315    56.72678386   206.41966059
 Q     63  62  18     2.665220441164   140.83307865   225.34255820
 Q    449  63  62     1.475567687366    67.72192139   218.34730098
 Q    449  63  62     0.813879597975    51.72709533   193.92838961
 Q    388 386 387     2.153810576629    85.52709646   112.12762271
 Q    452 388 386     1.461266573901   130.82152595    48.96004093
 Q    452 388 386     0.824014562978   157.45155368    62.18937540
 Q    393 392 360     2.586812710654   142.85604747   335.49776945
 Q    455 393 392     1.390898989862    82.95002540   337.96563350
 Q    455 393 392     0.792842985717   108.21238027   352.78916038
 Q    281 273 272     2.534758371127    67.50786581    68.71567269
 Q    458 281 273     1.448102206338    57.13290498   234.77796487
 Q    458 281 273     0.797872170213    71.47672982   208.19393772
 Q    390 389 196     2.207441958467   142.65269471    56.17698230
 Q    461 390 389     1.540422020097    63.48583231   202.67455252
 Q    462 461 390     0.841546195999    26.30477726    50.91547274
 Q    392 360 359     2.297912095795    75.06255180    77.46695640
 Q    464 392 360     1.535545505675    80.54244862   189.52347560
 Q    464 392 360     0.837794724261    56.32770635   184.54687594
 Q    211 210 209     2.125770448567    91.76064440   201.81912427
 Q    467 211 210     1.596527481755   165.71402164    48.69534096
 Q    468 467 211     0.853990632267    22.28326951   250.15331662
 Q    294 293  79     2.071159095772    71.65156426   159.81021760
 Q    470 294 293     1.568725597420   112.12316794   275.99452290
 Q    471 470 294     0.857962703152    24.73751165   297.81239189
 Q    405 404 377     1.973879428942   139.51774260    22.51863898
 Q    473 405 404     1.638200231962   119.68735420     8.43058090
 Q    474 473 405     0.879715863219    21.66988227   211.75954472
 Q     35  15   1     2.050682813114   132.18681604   215.00501179
 Q    476  35  15     1.546415209444   107.07235119    83.03182059
 Q    477 476  35     0.851938964950    25.64229118   172.96541170
 Q    180 179 121     2.375163152291    96.23556697   300.04791436
 Q    479 180 179     1.578100123566   100.27522732   152.66627796
 Q    479 180 179     0.859941858500   115.44034653   171.85802915
 Q    282 281 273     2.140700819825   153.47772471   185.95908444
 Q    482 282 281     1.452790418471    82.12140978   102.96909988
 Q    483 482 282     0.809258920247    26.97226612    44.60517843
 Q    399 398 235     2.513205124935   123.87039376   295.41297237
 Q    485 399 398     1.500033332963    73.72348196    11.04825596
 Q    486 485 399     0.834805366538    28.72798927    35.62473202
 Q    387 386 211     2.338760355402   160.98069458   171.45240063
 Q    488 387 386     1.509072562868    74.50977409   268.44258173
 Q    488 387 386     0.812588456723    55.79311649   246.32638391
 Q    160 159 158     2.018043607061   102.95798511   147.69282258
 Q    491 160 159     1.424148868623   161.76719060   184.75043854
 Q    491 160 159     0.809753048775   153.57652776   263.21162592
 Q    138 137 136     2.890501686559   109.79211580   271.33669944
 Q    494 138 137     1.538668255343    97.63621889   129.74615839
 Q    494 138 137     0.840357066966    96.32965240   104.70850999
 Q    455 393 392     3.153315715243    65.85356678   127.35432163
 Q    497 455 393     1.506851021170   106.14666916   274.83153521
 Q    497 455 393     0.842911620515   123.22822150   251.53391383
 Q    412 411 410     2.039754887235   123.79590791   191.98700160
 Q    500 412 411     1.610745169169   148.13902871   198.24599935
 Q    501 500 412     0.856504524215    22.97215590   137.26376227
 Q    461 390 389     2.205266423814   164.45818078   225.17916372
 Q    503 461 390     1.560192295840    86.90109585   201.18532856
 Q    504 503 461     0.845340168216    24.57758864   308.24283886
 Q    431 306 305     1.940876090841    94.53821328    71.93381874
 Q    506 431 306     1.568088007734    69.30579885   277.03910677
 Q    507 506 431     0.849588135510    23.06850195   299.69388058
 Q    499 497 455     2.151232205040   114.00570728   253.22049101
 Q    509 499 497     1.488287606614   122.51811224   105.13777035
 Q    510 509 499     0.815168694198    26.17418307   173.24209404
 Q     96  95  85     2.084058540445   167.56945158   268.50725164
 Q    512  96  95     1.465708020037    84.22241120   142.95121332
 Q    513 512  96     0.821766390162    26.90452108    38.57987582
 Q    118 116  69     1.856906028856   120.17640376   221.97866216
 Q    515 118 116     1.608228839438   150.27599231   178.83306042
 Q    516 515 118     0.880340843083    24.15752489   217.88512413
 Q    456 455 393     2.503956868638   159.36438334     9.40671940
 Q    518 456 455     1.455128860273    74.33355407   171.46107938
 Q    519 518 456     0.811726554943    26.92803156   320.63988519
 Q     72  71  32     2.013578903346    82.77756893   117.50491219
 Q    521  72  71     1.581707937642   142.34818711   142.50648957
 Q    521  72  71     0.847702778101   164.86382213   159.10745719
 Q    302 114 113     2.258517212686    92.63582544    87.16386211
 Q    524 302 114     1.539155612666    75.97742641   215.00198959
 Q    524 302 114     0.827163828996    57.73474214   235.25010853
 Q    256 255 254     1.988843885276   114.99425266   215.49866464
 Q    527 256 255     1.574611063088   153.35169816   143.84892466
 Q    527 256 255     0.867236991831   159.43642365    79.33286131
 Q    428 251  84     3.014995854060    82.20003471   180.25805713
 Q    530 428 251     1.637742348479    57.03335437     9.34804135
 Q    530 428 251     0.875099994286    41.85473572   347.14510601
 Q    496 494 138     2.079086337794   105.28530068   242.00684649
 Q    533 496 494     1.559230579485   150.95190372   124.72826180
 Q    534 533 496     0.835822947759    23.95343792   213.20503544
 Q    145 144 143     1.940386559426   104.52912506   255.37334418
 Q    536 145 144     1.466458318535   139.61695919    12.83189272
 Q    537 536 145     0.803616824115    28.16810812   197.31005392
 Q    276 275 110     2.057619984351   114.02375474   276.80790846
 Q    539 276 275     1.494021418856   116.01432663   223.08624370
 Q    540 539 276     0.824984848346    26.28529703   299.31510832
 Q    518 456 455     2.372551369307    88.64096112   275.42663778
 Q    542 518 456     1.534568343216    82.91448618   100.44899320
 Q    543 542 518     0.833906469576    24.06066539    52.33341661
 Q    469 468 467     1.883241885685   106.27446070   102.96617743
 Q    545 469 468     1.545768417325   153.37219297   107.63950700
 Q    545 469 468     0.841189633793   159.57843237   172.47010373
 Q    109 107  34     2.215987364585    99.90731146   259.39399209
 Q    548 109 107     1.624715359686   158.80040516   101.56670384
 Q    549 548 109     0.848822714116    23.08109124   192.02691254
 Q    289 288 287     2.122898961326   120.32788246   121.93269486
 Q    551 289 288     1.470034013212   135.19527642   223.15410294
 Q    551 289 288     0.825408989532   156.64576844   188.64831746
 Q    454 452 388     2.343714999739   114.57897282   219.94570052
 Q    554 454 452     1.460582075749   157.39467627   265.37123178
 Q    554 454 452     0.803367910736   175.71406213   122.11628880
 Q    426 425 427     2.185886547834   154.09180011    54.11596384
 Q    557 426 425     1.469047310334    67.68261394   115.83170162
 Q    557 426 425     0.810555365166    55.70568955   142.19139730
 Q     95  85  83     1.917341910041   146.04556501    13.68395593
 Q    560  95  85     1.404741969189   163.00850313    74.52901708
 Q    560  95  85     0.797558775264   166.65476712   223.74897695
 Q    356 278 161     2.961789999308   110.90814305   256.19220724
 Q    563 356 278     1.528594125332    52.81662980    37.49387340
 Q    563 356 278     0.837496268648    56.90825506    67.24453626
 Q    161 113  72     3.020778045471   164.23124777    16.33501543
 Q    566 161 113     1.590880259479    82.46355229   312.40368049
 Q    567 566 161     0.846699474430    20.65672608    59.27594111
 Q    536 145 144     2.552214724509    76.37250558   309.20935188
 Q    569 536 145     1.539967532125   132.71607310   116.59788368
 Q    569 536 145     0.848115558164   156.73051730   130.25641228
 Q    451 449  63     1.935303593755    87.36545888   250.17725273
 Q    572 451 449     1.573848785621   135.95887445   342.78540769
 Q    573 572 451     0.823771813065    21.96300973   206.75152283
 Q    503 461 390     2.439098194005   153.85244287   306.21806502
 Q    575 503 461     1.577624796965    62.45299201    87.02851991
 Q    576 575 503     0.858894638474    24.54175075   294.43417867
 Q    325 324 323     2.168617070854   122.91108289   209.12021862
 Q    578 325 324     1.615301829381   156.18066190   134.66639552
 Q    579 578 325     0.855277732669    23.03252350   183.16487162
 Q    145 144 143     2.220698088440    88.91648590   118.91904156
 Q    581 145 144     1.520098681007   138.74303002    54.40033172
 Q    581 145 144     0.830782763423   153.32789000    92.48242366
 Q    331 330 329     2.084082531955   105.16816357   109.92409245
 Q    584 331 330     1.514232478849   138.86453936   271.50354870
 Q    585 584 331     0.842436941260    26.11681251   181.65724639
 Q    233 173 132     2.193102824767   101.09566948    13.47185956
 Q    587 233 173     1.550290295396    73.09069623   184.58773590
 Q    587 233 173     0.850235261560    64.50524127   209.78816615
 Q    242  48  47     2.164486082191   131.62416173    13.84584815
 Q    590 242  48     1.561441641561    79.93771239    89.46991546
 Q    590 242  48     0.856737999624    62.11845312    71.72862010
 Q    430 428 251     2.322929185318   109.26619092   307.34203828
 Q    593 430 428     1.459657494072   115.71501066   233.19755423
 Q    593 430 428     0.808764489824   138.26740896   252.94680412
 Q    207 206 117     2.352381771737   158.87204412    94.83163098
 Q    596 207 206     1.566333297865    77.32467996   358.36090829
 Q    597 596 207     0.853404944912    23.63394372   325.21272821
 Q     59  23  11     1.951665955024   137.07364897   154.03266470
 Q    599  59  23     1.594333716635   154.12234570   137.29263864
 Q    600 599  59     0.852408352845    21.46076578   187.24775502
 Q    576 575 503     2.223015969353   151.51416366   119.21236351
 Q    602 576 575     1.514925740754    82.07204568   199.19272694
 Q    603 602 576     0.826438140456    24.85781791    50.18102206
 Q    424 422 156     1.974588564740   110.38160360   281.26080223
 Q    605 424 422     1.490402630164   148.31929995   213.62600710
 Q    605 424 422     0.809938269253   168.57417592   163.13619722
 Q    335 266 200     2.242186432927    65.93868416    47.42786150
 Q    608 335 266     1.610776210403    93.16332389    57.79186176
 Q    609 608 335     0.858545281275    22.65705563    15.24186611
 Q    502 501 500     2.000874808677    99.44401542   118.21296234
 Q    611 502 501     1.515882581205   123.42357329   326.96547188
 Q    611 502 501     0.843504593941   149.69372066   335.15436491
 Q    343 341 169     1.986881979384    95.52004453    80.14859508
 Q    614 343 341     1.544182631686   138.49781528     1.15463115
 Q    614 343 341     0.843860177992   158.81122514    35.57130929
 Q    574 573 572     2.227577159157   126.44529450   239.40609853
 Q    617 574 573     1.490167775789   127.82353649   158.37449348
 Q    618 617 574     0.813572369246    26.09270589   223.43694172
 Q    383 263 152     2.211198769898   130.78790935   176.26297057
 Q    620 383 263     1.444887538876    94.17858108   255.05207424
 Q    621 620 383     0.804238770515    28.31509019    41.14297255
 Q    568 567 566     2.087630235458    90.32090555   196.88027184
 Q    623 568 567     1.538668255343   147.29088839    97.86728057
 Q    623 568 567     0.836540495135   152.69500832    47.80571809
 Q    262 260 118     1.887432117985   116.18540904   304.22067955
 Q    626 262 260     1.535382688453   138.26121002   219.05698664
 Q    626 262 260     0.849705831450   164.57585002   218.13914727
 Q    151 149 124     1.897735492633    99.34047007   324.37064402
 Q    629 151 149     1.568502470511   146.52627404   307.49715968
 Q    630 629 151     0.859360227146    24.89116093   179.53310009
 Q    329 203  41     2.176717712520    63.11896173    10.94856055
 Q    632 329 203     1.491475779220    83.10758827   145.02953883
 Q    633 632 329     0.818596359630    27.06656550   306.90151976
 Q    540 539 276     2.209004300584   157.92667779    88.40500705
 Q    635 540 539     1.580411338861    81.99125174    33.97606802
 Q    636 635 540     0.863770802933    24.30699750   324.76667604

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.965406029396     0.00000000     0.00000000
 H      1   2   0     2.214368795153   112.46516980     0.00000000
 C      1   2   3     2.873191716488    96.78050402   244.23438097
 H      4   1   2     2.094955539969   103.38522932   218.83012373
 H      4   1   2     2.126256831691   106.82600835   324.25753785
 C      4   1   2     2.992517226766   122.70735064    96.46405774
 H      7   4   1     1.960220852526   110.74348454   147.95575012
 H      7   4   1     2.071039836608   107.63927087    27.78345023
 C      7   4   1     2.782328953622   116.99977828   264.81592816
 H     10   7   4     2.086072779145   115.26119434    58.63511379
 H     10   7   4     2.067156552596   105.18973725   299.99064423
 O     10   7   4     2.856300891355   107.77283509   186.06880376
 H     13  10   7     1.766060035728   106.43261722   203.34835028
 O      1   2   3     2.677482531952   101.48057213   119.60407183
 H     15   1   2     1.966132679215   102.63680604   162.44710618
 O     16  15   1     3.257407715064   143.52308954   137.06528805
 H     17  16  15     1.883384911975    79.90587110   116.94721550
 H     17  16  15     1.944857809972    80.85348482   358.73144299
 O      5   4   1     5.119902500421   149.73120817   200.84338227
 H     20   5   4     1.818167963098    94.32754949   305.96004388
 H     20   5   4     1.858668379983    68.12179707   199.68579840
 O     11  10   7     5.652903395971   159.40714450    30.79559218
 H     23  11  10     1.745210938580    59.03523316   261.71263948
 H     23  11  10     1.824540123876    68.71580139   140.63770095
 O      8   7   4     4.681222011495   138.20068722   100.15293310
 H     26   8   7     1.788164275658   125.88212068   154.82345396
 H     26   8   7     1.864136050952    44.66817550    97.25043442
 O      3   1   2     5.550199969902   141.74597830   121.71489165
 H     29   3   1     1.797128559812    84.19304430    80.19786399
 H     29   3   1     1.847684498861    76.47505796   334.24496271
 O     15   1   2     5.264167866159   153.10461910    37.90036409
 H     32  15   1     1.882721163968    10.99572388   346.82359533
 H     32  15   1     1.881203146253   100.37899174   169.95108380
 O     15   1   2     5.500109512765   104.91767493   307.38567968
 H     35  15   1     1.810195877981     9.91496337   204.07606432
 H     35  15   1     1.834494896482    97.46733039    51.47482579
 O     24  23  11     3.432701956562   164.52833176   224.14834364
 H     38  24  23     1.865859355152   148.98847916    86.33857262
 H     38  24  23     1.826398556414    94.15486124   303.37050811
 O     32  15   1     5.483235029261    96.94671540    40.90122323
 H     41  32  15     1.864136050952     6.13827825   269.83316592
 H     41  32  15     1.873594608923   103.92059763   296.95766526
 O     31  29   3     5.363261167488   108.21040064   263.70585288
 H     44  31  29     1.780158127204    76.88604225     4.82543784
 H     44  31  29     1.960767306336    59.61067468   130.67251079
 O     31  29   3     3.340114329324   157.96908219   152.17847661
 H     47  31  29     1.866146417800    78.25161093   357.13674475
 H     47  31  29     1.781662020458   157.07372748   108.33517025
 O     14  13  10     3.812051185357   173.76847510   100.75851489
 H     50  14  13     1.858956553071    95.70607701    32.47879748
 H     50  14  13     1.895292627513   100.52311163   280.11729546
 O     30  29   3     4.988089545517   155.04041934   259.89694132
 H     53  30  29     1.829231471129   159.37384288   272.96718064
 H     53  30  29     1.810688998445    83.91278905    37.73120163
 O     50  14  13     5.277278042063    93.50600037   152.38172956
 H     56  50  14     1.782864221688   118.71133289    80.30356978
 H     56  50  14     1.890670760890    10.57012610   114.46338466
 O     23  11  10     6.029381418294   151.06344941   180.68180960
 H     59  23  11     1.824148633662    29.00509216   206.14629935
 H     59  23  11     1.852124430402    91.75554076   331.44406361
 O     18  17  16     3.747475106422   154.23255212    39.21204748
 H     62  18  17     1.813940231411   112.71660988   136.89681528
 H     62  18  17     1.821307812972   125.50051249   269.02953149
 O     52  50  14     3.318770156470   163.23225059   141.81058033
 H     65  52  50     1.800106734356   102.02725463   313.39897666
 H     65  52  50     1.897740475551   143.38901621    73.36545929
 O     54  53  30     5.101735610656   100.27853240   187.71666734
 H     68  54  53     1.858668379983    82.27997856   222.78247721
 H     68  54  53     1.875499636979    56.27040882   332.37099945
 O     32  15   1     5.071864412753   144.93580694   313.66259048
 H     71  32  15     1.823659152709   104.07758194   331.81623586
 H     71  32  15     1.781662020458     7.70317017   304.61412778
 O     57  56  50     4.728131040671   116.39523305   316.69383965
 H     74  57  56     1.800900082449    78.22216444   203.50684475
 H     74  57  56     1.811083398145    60.06475200    87.41870082
 O     27  26   8     5.089295966876    96.08409952   196.08253845
 H     77  27  26     1.777648811126    60.89451802    14.11329277
 H     77  27  26     1.853473602860   149.34771958   320.68595518
 O     61  59  23     5.411979017446    95.72089119    69.07070168
 H     80  61  59     1.844783134341    47.46676333    24.84142646
 H     80  61  59     1.865380819237    99.35639852   283.17396796
 O     45  44  31     3.682493951660   164.05752472    57.61920012
 H     83  45  44     1.865476536240    81.56741701   288.88378437
 H     83  45  44     1.703480938030   147.02167077    31.66863627
 O     12  10   7     4.650454376302   164.47858510    78.92507033
 H     86  12  10     1.788463809027    66.64221546   244.57625106
 H     86  12  10     1.824931530107    58.68745401   121.47158854
 O     30  29   3     5.432198474629   139.35333880    63.08662060
 H     89  30  29     1.858668379983   128.84085619   264.57069972
 H     89  30  29     1.822287906576    63.61461589   175.41487219
 O     28  26   8     4.194127847349   142.30040588   143.60234144
 H     92  28  26     1.825225029698   147.90704558   207.72091116
 H     92  28  26     1.845073476099    68.45753070   131.29274582
 O     85  83  45     3.743804545355   162.33794510    71.33671311
 H     95  85  83     1.929835107923   104.55953123   158.76990056
 H     95  85  83     1.847201254574    88.36364638   269.96223217
 O     90  89  30     3.976021508261   162.35690918   193.34923505
 H     98  90  89     1.855784187928   103.40443999   143.80399218
 H     98  90  89     1.847104590546   119.85911275   257.11016196
 O     87  86  12     3.457372616595   150.26284611   135.98233653
 H    101  87  86     1.890292966749    90.36629744   171.19920820
 H    101  87  86     1.898210853666   119.29013341    68.07739747
 O     27  26   8     3.686903632352   161.92872085   129.98038935
 H    104  27  26     1.872546017388   111.23737346   179.83805750
 H    104  27  26     1.883669303809    91.53217732    73.55996143
 O     34  32  15     3.277136015433   178.82305145   227.24541998
 H    107  34  32     1.800900082449   143.01258517   142.26117925
 H    107  34  32     1.765958930244   101.57950068   276.11913298
 Q     44  31  29     8.318294540983   168.82984199    12.13022316
 Q    110  44  45     2.895045635097   119.63178544    85.52587256
 Q    110  44  45     1.591189802195   130.68425389   113.64295773
 Q     72  71  32     9.358972417053   173.52278636   209.61856576
 Q    113  72  71     3.127254103675    69.85667383   105.48361148
 Q    113  72  71     1.653699328997    89.32046950   103.75598755
 Q     69  68  54    11.869616402562   140.79663455   200.63744992
 Q    116  69  68     2.913183077443    12.59273395    11.14275276
 Q    116  69  68     1.586244716688    23.11593806   292.07493827
 Q     67  65  52    11.025981172489   118.76197660   350.46182194
 Q    119  67  65     2.739907398301   148.35528676    71.39606641
 Q    119  67  65     1.516144601010   130.77068965    35.68493031
 Q     93  92  28     6.633369422892    84.58414948   197.06580885
 Q    122  93  92     2.830870299939    13.12824868   262.76466967
 Q    123 122  93     1.563455754893    25.34436500   168.56043378
 Q     56  50  14     4.041982402251   104.32996442   325.49018626
 Q    125  56  50     3.035231972846   131.71805977   122.96788366
 Q    125  56  50     1.643627259301   135.26270272   154.62816027
 Q     56  50  14     4.014812008564   146.23879931   223.29301185
 Q    128  56  50     3.063105583616   155.52956763    50.88246256
 Q    128  56  50     1.663066365188   170.74830389   339.68495083
 Q     54  53  30     4.666896676445   141.81799704    69.08619664
 Q    131  54  53     2.878034910423    60.23894276   243.18980570
 Q    131  54  53     1.580719482830    50.06374436   214.37203201
 Q     96  95  85    10.064171157371    92.92464902   265.64607827
 Q    134  96  95     2.871451141511    40.69226856    14.03284876
 Q    134  96  95     1.591414213705    15.41819543     2.67335260
 Q    136 134  96    11.483612433149    91.65498262   358.77520306
 Q    137 136 134     3.203127604824    42.65922421   308.65021992
 Q    138 137 136     1.684720259183    19.48431308    15.25964044
 Q    138 137 136     9.341939076955   114.92388065   215.66289391
 Q    140 138 137     2.798709285834   113.97257469    68.58187724
 Q    140 138 137     1.568017269342    86.59960333    71.99547295
 Q     71  32  15     6.975444792531   100.19602143   194.86810619
 Q    143  71  32     2.995141405324   150.51992233    18.76850602
 Q    144 143  71     1.611040018478    22.84804507   340.51898116
 Q     86  12  10     6.590214999204   146.11665969   185.03978227
 Q    146  86  12     2.844775419696    24.53136442    92.97348073
 Q    147 146  86     1.573133163095    25.76503909   122.15931268
 Q    124 123 122     4.427124618118   135.48072600   230.14063938
 Q    149 124 123     2.929624086375   158.25173974    72.81822245
 Q    149 124 123     1.579250359848   151.95880247   135.69145912
 Q    105 104  27     9.046500137852   106.47256776   127.88872084
 Q    152 105 104     2.962172086580   143.76466216   324.92394167
 Q    153 152 105     1.597461407932    22.92739443   277.58637977
 Q    129 128  56     4.745922186383   101.88956032   324.16470645
 Q    155 129 128     2.840881304519   111.08743310    13.64497026
 Q    156 155 129     1.552453437254    24.72503721    32.88818340
 Q    142 140 138     5.832645146112   109.58790250    85.07449537
 Q    158 142 140     2.827335970813    30.41491377   325.14136751
 Q    159 158 142     1.548883912297    26.15896851   175.92572119
 Q    113  72  71     6.370255305482   114.57727459   247.00174075
 Q    161 113  72     2.917470324910    82.15676965   158.45918227
 Q    162 161 113     1.610707491036    26.43658980   257.77639909
 Q     60  59  23     4.409059512532    92.70525886   151.76836459
 Q    164  60  59     2.799028259779   111.44521475   158.53680516
 Q    165 164  60     1.568017269342    28.45966036   300.05977970
 Q     82  80  61     6.145620659606    82.34548882   268.40075852
 Q    167  82  80     2.906494630257    46.57418738     1.10123858
 Q    168 167  82     1.574381186427    24.50174733   158.69819118
 Q    136 134  96     6.485863847805   103.29737896   268.70701336
 Q    170 136 134     2.851546017340    20.71300142   212.91492638
 Q    171 170 136     1.579476467711    25.54971946   167.56100019
 Q    132 131  54     4.536484287282   157.95927815    86.13083179
 Q    173 132 131     3.013387417695    88.09280271   178.99165693
 Q    174 173 132     1.629224512260    23.24474305     7.86339472
 Q     45  44  31     4.411367231909    94.34490112   277.18320362
 Q    176  45  44     2.983194720540   137.24082810   217.88223401
 Q    176  45  44     1.609487635968   156.99553081   191.88177922
 Q    121 119  67     4.701849767526   116.14725107   356.34943196
 Q    179 121 119     2.900714226879   156.09454712    73.65692921
 Q    180 179 121     1.579476467711    24.61426779   239.25032207
 Q     48  47  31     7.514626122239   116.30132893   161.85479356
 Q    182  48  47     2.922362334759   141.56602113   344.19584531
 Q    182  48  47     1.607045147977   166.30660945   343.78485958
 Q     72  71  32     4.785635827609   151.50728414   233.59844172
 Q    185  72  71     2.928709731294   159.51847430   357.85222928
 Q    185  72  71     1.577100718357   134.97060041   353.30162299
 Q    186 185  72     6.387330241466   114.96331808    85.73205905
 Q    188 186 185     2.841258387631    35.81550327   270.80353494
 Q    188 186 185     1.554062793341    30.67127434   317.65736637
 Q    166 165 164     4.011341565885   102.16291289   143.46749107
 Q    191 166 165     2.728413790045   142.75658063   311.41314383
 Q    191 166 165     1.549344958270   162.04434187   256.24495466
 Q    138 137 136     4.444111983455    94.95351131   337.58903627
 Q    194 138 137     2.832194536271   134.97537387   132.44763896
 Q    194 138 137     1.580493552795   149.88505630    95.55631086
 Q    168 167  82     7.193877394623   114.84380881   148.55215585
 Q    197 168 167     2.946700563354    41.82925800   170.23723507
 Q    198 197 168     1.607156250688    23.97967017    35.09029281
 Q    169 168 167     6.878006072701    87.44454279   119.81269512
 Q    200 169 168     2.894367125633    19.72068513    60.21812269
 Q    200 169 168     1.555670484535    39.65018021    33.55561602
 Q     41  32  15    10.731914270261   159.43551856   179.26754748
 Q    203  41  32     2.909257779501    48.65646000   242.56418576
 Q    203  41  32     1.570293057577    68.98410746   259.43963347
 Q    117 116 118     4.469871451403    98.62277914   293.23212745
 Q    206 117 116     2.794048119329   137.50800622    45.22334258
 Q    206 117 116     1.548538037735   151.33293218     5.41817150
 Q    146  86  12     7.658614968722   118.07618579    61.20312456
 Q    209 146  86     2.988875349833   142.66444166   340.14154862
 Q    210 209 146     1.631852648684    24.07534269    17.79218064
 Q     41  32  15     4.042777468134   102.85803474   154.23351915
 Q    212  41  32     3.047267621763   146.30996165   325.85115694
 Q    212  41  32     1.644061736511   162.08630665   283.32246404
 Q     98  90  89     6.806844948172   100.51141698     2.66537668
 Q    215  98  90     2.987082633985   125.69362438   336.00372209
 Q    216 215  98     1.568131137195    22.50518290   160.65899377
 Q     43  41  32     5.333013395282   134.37504496   156.65784020
 Q    218  43  41     2.932060972578    78.70259933   292.60983497
 Q    218  43  41     1.613476459027    52.60323071   293.67789500
 Q    188 186 185     5.547110732916   128.22354683    51.25634922
 Q    221 188 186     2.740949881892    84.77408220   290.67246357
 Q    221 188 186     1.527525377964    76.18725625   264.09589495
 Q    164  60  59     6.349704773387   106.42831101   342.92789954
 Q    224 164  60     2.851170294825    62.17472984    99.39227634
 Q    225 224 164     1.571429715748    26.06931608    27.91770994
 Q    217 216 215     6.251338584323   101.73899297   126.59858292
 Q    227 217 216     3.055576718015     9.69222881    90.04956433
 Q    228 227 217     1.653159380790    22.65291470   171.59027125
 Q    180 179 121     7.184290421832   113.63421756   104.78170535
 Q    230 180 179     2.992755883536    89.79920701   115.37025987
 Q    231 230 180     1.630977073759    24.75971838    92.00830034
 Q    173 132 131     4.606360080631   108.04567201    18.90385620
 Q    233 173 132     2.932304549814    53.47675898   142.41331436
 Q    234 233 173     1.607933754707    24.91948738    42.82579233
 Q    223 221 188     3.603683459230   127.75378565   234.14252785
 Q    236 223 221     2.885098799873   130.96391695   254.35178232
 Q    236 223 221     1.572679090878   155.75820898   257.91087393
 Q     71  32  15     3.635550201052   110.07318072   245.06329176
 Q    239  71  32     2.888933313036   130.79032629   120.38912872
 Q    239  71  32     1.595112445448   151.44638853    95.50179049
 Q     48  47  31     4.276964185627   122.43675725   196.93996681
 Q    242  48  47     2.981099128450    95.43542552   193.66209072
 Q    243 242  48     1.612923045716    24.25496515    52.20201556
 Q    157 156 155     4.008848113233    92.58165858   273.23162576
 Q    245 157 156     2.879523485106   159.61568662   299.53967220
 Q    245 157 156     1.584329981713   160.88578838    25.76148265
 Q     67  65  52     4.833969685406   158.12419885   280.62985337
 Q    248  67  65     2.719236455635    75.13991383   182.25210369
 Q    248  67  65     1.511426541955    52.13163727   198.42224771
 Q     84  83  45     5.350228192760    80.21698441   248.80859034
 Q    251  84  83     2.939055765517   124.82302923   246.85632453
 Q    251  84  83     1.553488214701   144.46090631   224.84106216
 Q     98  90  89     3.384140217241   125.08026147    32.32076805
 Q    254  98  90     3.036173057117   146.48213034   127.00930159
 Q    255 254  98     1.624505134632    22.45037975   143.01139632
 Q    213 212  41     5.234814268490   127.64846917   299.02643094
 Q    257 213 212     3.050371551534    98.81191648    64.61293076
 Q    258 257 213     1.651754689406    22.66018291   264.45404118
 Q    118 116  69     8.479481437466   102.47309452   289.95947670
 Q    260 118 116     2.793217232656   174.02057820   153.44409543
 Q    260 118 116     1.524248929379   149.25711607   179.40276152
 Q    152 105 104     5.325877222835    44.51649882   131.95348577
 Q    263 152 105     2.898743800073    70.96620898    59.46528042
 Q    263 152 105     1.592423674138    52.55380039    80.01763388
 Q    200 169 168     8.226084436829    70.16301676   287.35814215
 Q    266 200 169     2.935408387882   105.30910558   347.75688093
 Q    266 200 169     1.590291839481    84.31002571   335.71672482
 Q    200 169 168     5.683050915785   106.37356513   183.18161969
 Q    269 200 169     2.936624683778    55.56897752    40.38270779
 Q    269 200 169     1.598355342757    31.45328562    27.66774381
 Q    248  67  65     4.830644194688   161.23161829   340.83427134
 Q    272 248  67     2.981338699240    73.05360897    71.75649596
 Q    273 272 248     1.604821478519    23.87025756   296.42990622
 Q    110  44  45     4.129257002524    18.11646587    18.82461817
 Q    275 110  44     3.057621266064    71.97183569   303.11000265
 Q    275 110  44     1.625603886962    53.36676463   287.91389589
 Q    161 113  72     6.763794196836    73.14714734   342.80135382
 Q    278 161 113     2.781237781258   170.46887325   333.54431627
 Q    278 161 113     1.550381810423   141.96830229   323.08660777
 Q    273 272 248     4.229863965627   140.55687690   227.89154245
 Q    281 273 272     3.082397633300    73.01907718   164.00723487
 Q    281 273 272     1.663495765238    60.30812387   184.26242987
 Q    174 173 132     5.643767627188   114.54314430   328.76949183
 Q    284 174 173     2.785407603475    83.44670921    72.84896982
 Q    284 174 173     1.523311506825   103.41651146    91.79928838
 Q    122  93  92     4.598290447907   161.23999609   186.76439093
 Q    287 122  93     2.837170651139   147.88578199    92.33997959
 Q    288 287 122     1.557505813867    25.69053945   275.35746871
 Q    221 188 186     3.555146953831   114.36444177    83.39280537
 Q    290 221 188     2.895662323918   101.37571750   287.33702119
 Q    291 290 221     1.576194729072    24.63033626    52.76273202
 Q     79  77  27     5.260808852351   171.48558171    34.66417115
 Q    293  79  77     2.931147377670    61.09333751   123.30998019
 Q    294 293  79     1.601034152474    25.18631105   324.41867188
 Q    280 278 161     3.679001228189   119.28097923    63.19967913
 Q    296 280 278     2.976663590947   133.81683338   268.83150613
 Q    296 280 278     1.567561715215   157.61975322   285.83823418
 Q     20   5   4     5.292953895775   174.61377551   164.62599950
 Q    299  20  21     2.771333469115    72.23188971   156.97296387
 Q    300 299  20     1.528109718821    25.19185902   199.90015836
 Q    114 113  72     4.146474271095   143.82417455    65.29070923
 Q    302 114 113     2.858800280082    62.62345165   221.83112914
 Q    303 302 114     1.555326119177    25.61918826    65.97666485
 Q    232 231 230     4.545331522357   107.91290141   178.23467803
 Q    305 232 231     2.866534535930   134.92581981   114.81249550
 Q    305 232 231     1.531261306205   159.66039656   108.39987369
 Q    267 266 200     4.509838446177   116.65224714   150.11430639
 Q    308 267 266     2.860735804381    70.94639672   144.90419414
 Q    308 267 266     1.562084703105    59.03833071   168.61769913
 Q    143  71  32     4.691927796067    75.78585137   220.82547023
 Q    311 143  71     2.723960089402    66.11185609     9.84671160
 Q    312 311 143     1.524717424527    27.06187095   337.61237897
 Q    301 300 299     5.807426957687    86.13982835   234.58515837
 Q    314 301 300     2.861921446460    30.74608024   224.96929391
 Q    315 314 301     1.583991847042    25.99660647   188.87687231
 Q    241 239  71     6.325955259198   118.74745530   256.06976105
 Q    317 241 239     2.773716304351    67.49637365   124.17195479
 Q    318 317 241     1.531844221947    25.57910028   151.30797602
 Q    142 140 138     3.201343318863    93.24217314   299.45611687
 Q    320 142 140     3.043456593587   140.88223113    44.14527796
 Q    321 320 142     1.648508525726    26.55817661   185.15261048
 Q    316 315 314     4.078395016500    81.08637202   254.61054581
 Q    323 316 315     3.013742916713   113.29408226   333.50459340
 Q    324 323 316     1.614693300655    23.17871761   116.49192004
 Q    137 136 134     4.559529712164   137.77285322    76.69002623
 Q    326 137 136     3.087433146494    82.00035923   148.77128689
 Q    327 326 137     1.659949892895    22.36378845   331.46666059
 Q    203  41  32     6.630111614123   103.37399457   155.07314220
 Q    329 203  41     2.995677885931   105.86662208   152.43383974
 Q    330 329 203     1.624944724718    24.52955660   116.50017327
 Q     37  35  15     4.068883606485   148.65700833   186.97322322
 Q    332  37  35     2.938873504144    81.34165052   218.62648879
 Q    332  37  35     1.588943943909    63.61727470   201.04791632
 Q    266 200 169     5.074433701886    46.87442479    71.54851856
 Q    335 266 200     3.054466247389   121.61729137   229.58538385
 Q    335 266 200     1.625384195916   138.58151548   211.93781444
 Q    258 257 213     4.156065883412   133.01446126   121.17781324
 Q    338 258 257     2.944639636618    70.65535293   216.99366664
 Q    338 258 257     1.609154787730    62.48085883   192.05821021
 Q    169 168 167     4.109404898796   118.79629069   210.47595782
 Q    341 169 168     2.730310952585   114.72008556   138.29988549
 Q    341 169 168     1.540445584980   138.72731641   157.77746673
 Q    237 236 223     4.530221822103   153.37852182   324.72398911
 Q    344 237 236     2.814169600919    80.22203854   107.24209542
 Q    344 237 236     1.545537215881    61.51807918   124.34143623
 Q    111 110  44     5.885184872418   155.82905025    46.83515493
 Q    347 111 110     3.108068138909   100.92418962    54.66797212
 Q    347 111 110     1.664354232984   121.96775299    57.67249516
 Q    150 149 124     6.143383114567   118.69510731    36.72170472
 Q    350 150 149     3.087201808778   144.35991494   192.98609262
 Q    350 150 149     1.647533429408   125.12394771   175.72232910
 Q    122  93  92     4.880398386546   119.79914774    88.80616649
 Q    353 122  93     2.961870682202    59.59581657   242.71619392
 Q    353 122  93     1.608488884624    41.51912507   221.03770563
 Q    278 161 113     8.160510507627    76.54169638    76.43480049
 Q    356 278 161     2.788738972148    25.97737577    95.38017372
 Q    356 278 161     1.565852206856    39.49908426   142.81149149
 Q    279 278 280     3.923264427088   119.16832726   150.83208259
 Q    359 279 278     2.919244625726    94.87945998    90.69941393
 Q    360 359 279     1.559453484556    23.97746115    26.38387557
 Q    270 269 200     4.292840576629   140.67984955   126.88716944
 Q    362 270 269     2.940088366543    86.07219215   192.98657899
 Q    363 362 270     1.610374894930    24.41220601   308.78980627
 Q    131  54  53     4.587988864905   111.76628456   137.43372495
 Q    365 131  54     2.735929285565   102.17975897   119.33479668
 Q    366 365 131     1.527876009296    28.16085046   139.24000041
 Q    113  72  71     4.682251744197    94.75865951   320.79567579
 Q    368 113  72     2.742708174446    63.31095222   245.84711329
 Q    369 368 113     1.517910092351    28.51380867    51.61588365
 Q    110  44  45     6.066845013527   109.23349529   358.15748791
 Q    371 110  44     2.987082633985    84.75164888    85.44684876
 Q    372 371 110     1.627579771949    25.34281293   141.34735864
 Q    337 335 266     4.013788984853   138.81997104   252.22846620
 Q    374 337 335     2.932304549814   127.84528265   198.83043879
 Q    375 374 337     1.595448223253    23.36931780   193.24245401
 Q    231 230 180     4.477733887787   137.84455849    21.50961675
 Q    377 231 230     2.806545521527   161.95942850   110.38533350
 Q    378 377 231     1.540561490746    26.71544638   329.71571276
 Q    204 203  41     6.200663426994   138.33645827    99.48727062
 Q    380 204 203     2.733382867923    94.49057717   268.44873244
 Q    381 380 204     1.536848170515    27.28066510   255.68972245
 Q    263 152 105     4.349737445840   135.19475506   276.20875545
 Q    383 263 152     2.893256494194    84.96814859   282.18183761
 Q    383 263 152     1.559224473103    67.58480223   299.70396811
 Q    211 210 209     4.028442274050   125.21789701   139.28135805
 Q    386 211 210     2.951483630731   153.85356561   256.36070105
 Q    386 211 210     1.557047184348   174.57354503   198.54577210
 Q    196 194 138     3.726595515859   116.42134785   318.52791032
 Q    389 196 194     2.825883090765   143.37473038   286.70196481
 Q    390 389 196     1.580832435739    27.11183206   185.17902685
 Q    360 359 279     4.710917074898    94.94563363   242.01641872
 Q    392 360 359     2.971320187460    86.02970369   281.72783415
 Q    392 360 359     1.621865092040    88.34212632   257.84944029
 Q    247 245 157     3.594455823614   107.14104093    34.77734054
 Q    395 247 245     2.772042093545   137.08369116   130.73946349
 Q    396 395 247     1.511426541955    27.20046044   174.24069036
 Q    235 234 233     3.652063820662    91.12201197   125.92774185
 Q    398 235 234     2.704157820160   128.32653865   291.47258243
 Q    398 235 234     1.530561514270   144.10373646   327.23931974
 Q     89  30  29     3.322319126688   107.87351612    44.03743087
 Q    401  89  30     2.824492680107   157.58421683    99.51491844
 Q    401  89  30     1.561055624025   167.81502473   192.33656398
 Q    377 231 230     4.140441277545    63.00085903   183.47844272
 Q    404 377 231     2.987620561690   100.85584982    44.27607413
 Q    404 377 231     1.578798046976    80.66256240    47.36866882
 Q    306 305 232     4.362321347515   160.85935929   281.33839841
 Q    407 306 305     2.899913902463    99.10215055   175.30142401
 Q    408 407 306     1.606267213833    26.03722592    92.90510918
 Q     51  50  14     6.146811747378   145.05891669    29.66295818
 Q    410  51  50     2.788162673949   123.33601696    66.84035201
 Q    411 410  51     1.542646305386    27.78250703   231.66211830
 Q    183 182  48     4.716977498817    97.56219476    80.60314736
 Q    413 183 182     2.873999482257   152.07809386    45.43607467
 Q    414 413 183     1.570179346505    25.07348673   291.21063652
 Q    198 197 168     3.865171386489   101.86760456   215.37612975
 Q    416 198 197     3.092980060837    73.42325994   152.56622303
 Q    417 416 198     1.647533429408    21.35428214    90.43047063
 Q    243 242  48     4.830200622939   146.20487042    35.86376356
 Q    419 243 242     3.039229568500   122.00796920   344.32141745
 Q    419 243 242     1.636659937924   144.03743280   357.33633466
 Q    156 155 129     4.098266628930   134.85182781   239.66556414
 Q    422 156 155     3.025687009298    72.76560446   313.36205142
 Q    422 156 155     1.636114366410    57.38646789   294.70490000
 Q     66  65  52     5.156286658516   104.59600300    59.96993408
 Q    425  66  65     2.959156661316   171.96482685   126.38337950
 Q    425  66  65     1.625054603660   162.49769650   319.42130382
 Q    251  84  83     6.031069171961   111.55487870    33.13201901
 Q    428 251  84     2.756993209480   141.32469759   322.25898931
 Q    428 251  84     1.536499586644   117.00042835   337.76196196
 Q    306 305 232     4.305632243246    97.60833045   330.24708369
 Q    431 306 305     3.008227960915    60.06764910   267.04777748
 Q    432 431 306     1.603597145972    24.76706148   259.37799238
 Q    293  79  77     3.837121371918   144.73636862   326.52349288
 Q    434 293  79     3.079789826904    73.93967819   232.56065208
 Q    435 434 293     1.676859109087    23.43299247    54.64271726
 Q    325 324 323     4.992383207691   124.13488091   113.87183050
 Q    437 325 324     2.899913902463    82.03885614    56.18399944
 Q    437 325 324     1.605711315836   103.76688929    42.17790516
 Q    387 386 211     4.997780824710    86.92891260   359.89587031
 Q    440 387 386     2.736190322612   114.53604503   136.87318685
 Q    441 440 387     1.555900019096    29.54807993   249.62320200
 Q    367 366 365     3.737885935866    98.85211319   120.37725830
 Q    443 367 366     2.786881584617   177.84148701   175.59860261
 Q    444 443 367     1.570293057577    28.53535644    73.00836074
 Q    327 326 137     4.733377329067   122.28430423   166.47396616
 Q    446 327 326     2.992576892743    69.76091338   185.09358170
 Q    446 327 326     1.613033743568    56.72678386   206.41966059
 Q     63  62  18     5.036536720329   140.83307865   225.34255820
 Q    449  63  62     2.788418821186    67.72192139   218.34730098
 Q    449  63  62     1.538009546159    51.72709533   193.92838961
 Q    388 386 387     4.070112134172    85.52709646   112.12762271
 Q    452 388 386     2.761393633326   130.82152595    48.96004093
 Q    452 388 386     1.557161854391   157.45155368    62.18937540
 Q    393 392 360     4.888367582882   142.85604747   335.49776945
 Q    455 393 392     2.628418170787    82.95002540   337.96563350
 Q    455 393 392     1.498256110205   108.21238027   352.78916038
 Q    281 273 272     4.789999137095    67.50786581    68.71567269
 Q    458 281 273     2.736516583905    57.13290498   234.77796487
 Q    458 281 273     1.507759891579    71.47672982   208.19393772
 Q    390 389 196     4.171460758029   142.65269471    56.17698230
 Q    461 390 389     2.910975748645    63.48583231   202.67455252
 Q    462 461 390     1.590291839481    26.30477726    50.91547274
 Q    392 360 359     4.342424540877    75.06255180    77.46695640
 Q    464 392 360     2.901760471900    80.54244862   189.52347560
 Q    464 392 360     1.583202585298    56.32770635   184.54687594
 Q    211 210 209     4.017123971374    91.76064440   201.81912427
 Q    467 211 210     3.016999705797   165.71402164    48.69534096
 Q    468 467 211     1.613808415919    22.28326951   250.15331662
 Q    294 293  79     3.913923470789    71.65156426   159.81021760
 Q    470 294 293     2.964461758395   112.12316794   275.99452290
 Q    471 470 294     1.621314542076    24.73751165   297.81239189
 Q    405 404 377     3.730091542081   139.51774260    22.51863898
 Q    473 405 404     3.095749790934   119.68735420     8.43058090
 Q    474 473 405     1.662422057151    21.66988227   211.75954472
 Q     35  15   1     3.875228904324   132.18681604   215.00501179
 Q    476  35  15     2.922301235180   107.07235119    83.03182059
 Q    477 476  35     1.609931326572    25.64229118   172.96541170
 Q    180 179 121     4.488407881211    96.23556697   300.04791436
 Q    479 180 179     2.982177045448   100.27522732   152.66627796
 Q    479 180 179     1.625054603660   115.44034653   171.85802915
 Q    282 281 273     4.045338284130   153.47772471   185.95908444
 Q    482 282 281     2.745376020894    82.12140978   102.96909988
 Q    483 482 282     1.529277730700    26.97226612    44.60517843
 Q    399 398 235     4.749269404495   123.87039376   295.41297237
 Q    485 399 398     2.834652191053    73.72348196    11.04825596
 Q    486 485 399     1.577553517884    28.72798927    35.62473202
 Q    387 386 211     4.419616564582   160.98069458   171.45240063
 Q    488 387 386     2.851733860035    74.50977409   268.44258173
 Q    488 387 386     1.535569642793    55.79311649   246.32638391
 Q    160 159 158     3.813549743656   102.95798511   147.69282258
 Q    491 160 159     2.691251335631   161.76719060   184.75043854
 Q    491 160 159     1.530211498292   153.57652776   263.21162592
 Q    138 137 136     5.462256577234   109.79211580   271.33669944
 Q    494 138 137     2.907661613557    97.63621889   129.74615839
 Q    494 138 137     1.588044711271    96.32965240   104.70850999
 Q    455 393 392     5.958903115600    65.85356678   127.35432163
 Q    497 455 393     2.847535754630   106.14666916   274.83153521
 Q    497 455 393     1.592872117874   123.22822150   251.53391383
 Q    412 411 410     3.854578117202   123.79590791   191.98700160
 Q    500 412 411     3.043867241265   148.13902871   198.24599935
 Q    501 500 412     1.618558983230    22.97215590   137.26376227
 Q    461 390 389     4.167349593340   164.45818078   225.17916372
 Q    503 461 390     2.948336155392    86.90109585   201.18532856
 Q    504 503 461     1.597461407932    24.57758864   308.24283886
 Q    431 306 305     3.667724271566    94.53821328    71.93381874
 Q    506 431 306     2.963256888504    69.30579885   277.03910677
 Q    507 506 431     1.605488902743    23.06850195   299.69388058
 Q    499 497 455     4.065239717997   114.00570728   253.22049101
 Q    509 499 497     2.812455985009   122.51811224   105.13777035
 Q    510 509 499     1.540445584980    26.17418307   173.24209404
 Q     96  95  85     3.938299888500   167.56945158   268.50725164
 Q    512  96  95     2.769786750161    84.22241120   142.95121332
 Q    513 512  96     1.552913423467    26.90452108    38.57987582
 Q    118 116  69     3.509043850964   120.17640376   221.97866216
 Q    515 118 116     3.039112067212   150.27599231   178.83306042
 Q    516 515 118     1.663603097932    24.15752489   217.88512413
 Q    456 455 393     4.731792732877   159.36438334     9.40671940
 Q    518 456 455     2.749795035481    74.33355407   171.46107938
 Q    519 518 456     1.533940884474    26.92803156   320.63988519
 Q     72  71  32     3.805112676365    82.77756893   117.50491219
 Q    521  72  71     2.988994825993   142.34818711   142.50648957
 Q    521  72  71     1.601926093575   164.86382213   159.10745719
 Q    302 114 113     4.267979000724    92.63582544    87.16386211
 Q    524 302 114     2.908582585426    75.97742641   215.00198959
 Q    524 302 114     1.563113104689    57.73474214   235.25010853
 Q    256 255 254     3.758370266296   114.99425266   215.49866464
 Q    527 256 255     2.975583676679   153.35169816   143.84892466
 Q    527 256 255     1.638840407766   159.43642365    79.33286131
 Q    428 251  84     5.697516459082    82.20003471   180.25805713
 Q    530 428 251     3.094884516549    57.03335437     9.34804135
 Q    530 428 251     1.653699328997    41.85473572   347.14510601
 Q    496 494 138     3.928903787207   105.28530068   242.00684649
 Q    533 496 494     2.946518774861   150.95190372   124.72826180
 Q    534 533 496     1.579476467711    23.95343792   213.20503544
 Q    145 144 143     3.666799191256   104.52912506   255.37334418
 Q    536 145 144     2.771204608841   139.61695919    12.83189272
 Q    537 536 145     1.518615714188    28.16810812   197.31005392
 Q    276 275 110     3.888338258106   114.02375474   276.80790846
 Q    539 276 275     2.823291319850   116.01432663   223.08624370
 Q    540 539 276     1.558995428008    26.28529703   299.31510832
 Q    518 456 455     4.483472326650    88.64096112   275.42663778
 Q    542 518 456     2.899913902463    82.91448618   100.44899320
 Q    543 542 518     1.575854848803    24.06066539    52.33341661
 Q    469 468 467     3.558811407875   106.27446070   102.96617743
 Q    545 469 468     2.921078975209   153.37219297   107.63950700
 Q    545 469 468     1.589618034561   159.57843237   172.47010373
 Q    109 107  34     4.187609235295    99.90731146   259.39399209
 Q    548 109 107     3.070267075382   158.80040516   101.56670384
 Q    549 548 109     1.604042465932    23.08109124   192.02691254
 Q    289 288 287     4.011697646892   120.32788246   121.93269486
 Q    551 289 288     2.777961692520   135.19527642   223.15410294
 Q    551 289 288     1.559796938692   156.64576844   188.64831746
 Q    454 452 388     4.428979485469   114.57897282   219.94570052
 Q    554 454 452     2.760100119280   157.39467627   265.37123178
 Q    554 454 452     1.518145336071   175.71406213   122.11628880
 Q    426 425 427     4.130726935228   154.09180011    54.11596384
 Q    557 426 425     2.776097094305    67.68261394   115.83170162
 Q    557 426 425     1.531727656545    55.70568955   142.19139730
 Q     95  85  83     3.623251115067   146.04556501    13.68395593
 Q    560  95  85     2.654577610592   163.00850313    74.52901708
 Q    560  95  85     1.507167660954   166.65476712   223.74897695
 Q    356 278 161     5.596971964879   110.90814305   256.19220724
 Q    563 356 278     2.888624266799    52.81662980    37.49387340
 Q    563 356 278     1.582638585926    56.90825506    67.24453626
 Q    161 113  72     5.708443217302   164.23124777    16.33501543
 Q    566 161 113     3.006328002277    82.46355229   312.40368049
 Q    567 566 161     1.600030124408    20.65672608    59.27594111
 Q    536 145 144     4.822986864283    76.37250558   309.20935188
 Q    569 536 145     2.910116890847   132.71607310   116.59788368
 Q    569 536 145     1.602706134848   156.73051730   130.25641228
 Q    451 449  63     3.657193778190    87.36545888   250.17725273
 Q    572 451 449     2.974143181028   135.95887445   342.78540769
 Q    573 572 451     1.556703123536    21.96300973   206.75152283
 Q    503 461 390     4.609227600412   153.85244287   306.21806502
 Q    575 503 461     2.981278808348    62.45299201    87.02851991
 Q    576 575 503     1.623075644610    24.54175075   294.43417867
 Q    325 324 323     4.098092353261   122.91108289   209.12021862
 Q    578 325 324     3.052478081151   156.18066190   134.66639552
 Q    579 578 325     1.616240683186    23.03252350   183.16487162
 Q    145 144 143     4.196511213274    88.91648590   118.91904156
 Q    581 145 144     2.872570203639   138.74303002    54.40033172
 Q    581 145 144     1.569951899651   153.32789000    92.48242366
 Q    331 330 329     3.938345225884   105.16816357   109.92409245
 Q    584 331 330     2.861484688113   138.86453936   271.50354870
 Q    585 584 331     1.591975104080    26.11681251   181.65724639
 Q    233 173 132     4.144363722338   101.09566948    13.47185956
 Q    587 233 173     2.929624086375    73.09069623   184.58773590
 Q    587 233 173     1.606711793751    64.50524127   209.78816615
 Q    242  48  47     4.090285916026   131.62416173    13.84584815
 Q    590 242  48     2.950697076650    79.93771239    89.46991546
 Q    590 242  48     1.619000187813    62.11845312    71.72862010
 Q    430 428 251     4.389699988743   109.26619092   307.34203828
 Q    593 430 428     2.758352913122   115.71501066   233.19755423
 Q    593 430 428     1.528343392608   138.26740896   252.94680412
 Q    207 206 117     4.445357311011   158.87204412    94.83163098
 Q    596 207 206     2.959940967406    77.32467996   358.36090829
 Q    597 596 207     1.612701627218    23.63394372   325.21272821
 Q     59  23  11     3.688114159893   137.07364897   154.03266470
 Q    599  59  23     3.012854090517   154.12234570   137.29263864
 Q    600 599  59     1.610818341144    21.46076578   187.24775502
 Q    576 575 503     4.200891373411   151.51416366   119.21236351
 Q    602 576 575     2.862794763253    82.07204568   199.19272694
 Q    603 602 576     1.561741752089    24.85781791    50.18102206
 Q    424 422 156     3.731431614530   110.38160360   281.26080223
 Q    605 424 422     2.816452800286   148.31929995   213.62600710
 Q    605 424 422     1.530561514270   168.57417592   163.13619722
 Q    335 266 200     4.237118299425    65.93868416    47.42786150
 Q    608 335 266     3.043925900697    93.16332389    57.79186176
 Q    609 608 335     1.622415455181    22.65705563    15.24186611
 Q    502 501 500     3.781105416662    99.44401542   118.21296234
 Q    611 502 501     2.864602929659   123.42357329   326.96547188
 Q    611 502 501     1.593992675253   149.69372066   335.15436491
 Q    343 341 169     3.754662801459    95.52004453    80.14859508
 Q    614 343 341     2.918082274644   138.49781528     1.15463115
 Q    614 343 341     1.594664631726   158.81122514    35.57130929
 Q    574 573 572     4.209510772986   126.44529450   239.40609853
 Q    617 574 573     2.816008989836   127.82353649   158.37449348
 Q    618 617 574     1.537428968000    26.09270589   223.43694172
 Q    383 263 152     4.178560102771   130.78790935   176.26297057
 Q    620 383 263     2.730441742792    94.17858108   255.05207424
 Q    621 620 383     1.519791022556    28.31509019    41.14297255
 Q    568 567 566     3.945049413910    90.32090555   196.88027184
 Q    623 568 567     2.907661613557   147.29088839    97.86728057
 Q    623 568 567     1.580832435739   152.69500832    47.80571809
 Q    262 260 118     3.566729799358   116.18540904   304.22067955
 Q    626 262 260     2.901452791939   138.26121002   219.05698664
 Q    626 262 260     1.605711315836   164.57585002   218.13914727
 Q    151 149 124     3.586200355699    99.34047007   324.37064402
 Q    629 151 149     2.964040109645   146.52627404   307.49715968
 Q    630 629 151     1.623955479690    24.89116093   179.53310009
 Q    329 203  41     4.113400347519    63.11896173    10.94856055
 Q    632 329 203     2.818480758103    83.10758827   145.02953883
 Q    633 632 329     1.546922933926    27.06656550   306.90151976
 Q    540 539 276     4.174413156759   157.92667779    88.40500705
 Q    635 540 539     2.986544609391    81.99125174    33.97606802
 Q    636 635 540     1.632290260021    24.30699750   324.76667604

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
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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
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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
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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
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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
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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
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Atom 388Q    basis set group =>   4
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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
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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
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Atom 404Q    basis set group =>   4
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Atom 406Q    basis set group =>   4
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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
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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
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Atom 431Q    basis set group =>   4
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Atom 433Q    basis set group =>   4
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Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
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Atom 438Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
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Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
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Atom 448Q    basis set group =>   4
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Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
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Atom 461Q    basis set group =>   4
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Atom 463Q    basis set group =>   4
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Atom 468Q    basis set group =>   4
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Atom 470Q    basis set group =>   4
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Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
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Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
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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
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
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
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    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 final071.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    637
Number of basis functions                   ...   2932
Number of shells                            ...   1172
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2605
   # of shells in Aux-J                     ...    915
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  2.9 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    271261
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    322067
          la=0 lb=0:  71569 shell pairs
          la=1 lb=0:  78278 shell pairs
          la=1 lb=1:  21370 shell pairs
          la=2 lb=0:  40379 shell pairs
          la=2 lb=1:  22968 shell pairs
          la=2 lb=2:   5998 shell pairs
          la=3 lb=0:  15748 shell pairs
          la=3 lb=1:   9229 shell pairs
          la=3 lb=2:   4732 shell pairs
          la=3 lb=3:    990 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5785.169101200946 Eh

SHARK setup successfully completed in   9.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 382.3 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       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final071.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5785.1691012009 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.303e-06
Time for diagonalization                   ...    1.147 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.353 sec
Total time needed                          ...    2.548 sec

Time for model grid setup =    2.098 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.7 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.955016055
     EX              =   -312.259043935
     EC              =    -12.303943614
     EX+EC           =   -324.562987549
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.1 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   463248
Total number of batches                      ...     7415
Average number of points per batch           ...       62
Average number of grid points per atom       ...      727
Time for grid setup =    7.381 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                  ...    58880
Total number of batches                      ...     1152
Average number of points per batch           ...       51
Average number of grid points per atom       ...       92
UseSFitting                                  ... on

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

Total number of grid points                  ...   128193
Total number of batches                      ...     2183
Average number of points per batch           ...       58
Average number of grid points per atom       ...      201
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                  ...   273730
Total number of batches                      ...     4450
Average number of points per batch           ...       61
Average number of grid points per atom       ...      430
UseSFitting                                  ... on

Time for X-Grid setup             =   14.177 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.204 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2845.9231256648   0.000000000000 3.83126942  0.00255652  0.3987302 0.7000
  1  -2847.5297659988  -1.606640333959 2.80641647  0.00187010  0.1544768 0.7000
                               ***Turning on DIIS***
  2  -2848.0399551699  -0.510189171113 1.40518783  0.00115343  0.0357274 0.0000
  3  -2848.9620415941  -0.922086424190 2.54713892  0.00167063  0.0926123 0.0000
  4  -2849.1355470234  -0.173505429318 0.63543651  0.00042621  0.0181279 0.0000
  5  -2849.1413753329  -0.005828309424 0.09884821  0.00008062  0.0050939 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  -2849.14175532  -0.0003799899  0.000167  0.000167  0.033021  0.000024
               *** Restarting incremental Fock matrix formation ***
  7  -2849.14178052  -0.0000252017  0.000093  0.000297  0.021281  0.000054
  8  -2849.14178140  -0.0000008743  0.000110  0.000089  0.003982  0.000011
  9  -2849.14179036  -0.0000089662  0.000012  0.000046  0.036413  0.000028
 10  -2849.14179036   0.0000000003  0.000015  0.000013  0.010718  0.000007
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Old exchange energy                            =    -63.444331101 Eh
New exchange energy                            =    -63.444012981 Eh
Exchange energy change after final integration =      0.000318120 Eh
Total energy after final integration           =  -2849.141472378 Eh
Final COS-X integration done in                =    94.998 sec

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

Total Energy       :        -2849.14147238 Eh          -77529.08097 eV

Components:
Nuclear Repulsion  :         5785.16910120 Eh          157422.45445 eV
Electronic Energy  :        -8634.31057358 Eh         -234951.53541 eV
One Electron Energy:       -15572.56396175 Eh         -423751.00848 eV
Two Electron Energy:         6938.25338817 Eh          188799.47307 eV
Max COSX asymmetry :            0.00002123 Eh               0.00058 eV

Virial components:
Potential Energy   :        -5512.22221867 Eh         -149995.19218 eV
Kinetic Energy     :         2663.08074629 Eh           72466.11121 eV
Virial Ratio       :            2.06986672


DFT components:
N(Alpha)           :      179.999915193818 electrons
N(Beta)            :      179.999915193818 electrons
N(Total)           :      359.999830387636 electrons
E(X)               :     -252.731296104226 Eh       
E(C)               :      -14.593383197179 Eh       
E(XC)              :     -267.324679301405 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.3297e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0119e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8838e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    8.0249e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final071.orca.gbw) ****
             **** DENSITY final071.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final071.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final071.orca.gbw) ****
             **** DENSITY final071.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.173239      -521.7304 
   1   2.0000     -19.172768      -521.7175 
   2   2.0000     -19.165707      -521.5254 
   3   2.0000     -19.163366      -521.4617 
   4   2.0000     -19.155686      -521.2527 
   5   2.0000     -19.153798      -521.2013 
   6   2.0000     -19.146895      -521.0135 
   7   2.0000     -19.146182      -520.9941 
   8   2.0000     -19.145510      -520.9758 
   9   2.0000     -19.145312      -520.9704 
  10   2.0000     -19.144580      -520.9505 
  11   2.0000     -19.141655      -520.8709 
  12   2.0000     -19.137275      -520.7517 
  13   2.0000     -19.135752      -520.7103 
  14   2.0000     -19.134089      -520.6650 
  15   2.0000     -19.131884      -520.6050 
  16   2.0000     -19.131627      -520.5980 
  17   2.0000     -19.130241      -520.5603 
  18   2.0000     -19.126572      -520.4605 
  19   2.0000     -19.124052      -520.3919 
  20   2.0000     -19.123818      -520.3855 
  21   2.0000     -19.123131      -520.3669 
  22   2.0000     -19.122302      -520.3443 
  23   2.0000     -19.120881      -520.3056 
  24   2.0000     -19.120260      -520.2887 
  25   2.0000     -19.115962      -520.1718 
  26   2.0000     -19.115697      -520.1646 
  27   2.0000     -19.110010      -520.0098 
  28   2.0000     -19.106958      -519.9268 
  29   2.0000     -19.105670      -519.8917 
  30   2.0000     -19.105207      -519.8791 
  31   2.0000     -19.099521      -519.7244 
  32   2.0000     -19.099301      -519.7184 
  33   2.0000     -10.212933      -277.9080 
  34   2.0000     -10.203400      -277.6486 
  35   2.0000     -10.162978      -276.5487 
  36   2.0000     -10.158395      -276.4240 
  37   2.0000      -1.061043       -28.8724 
  38   2.0000      -1.055848       -28.7311 
  39   2.0000      -1.049493       -28.5582 
  40   2.0000      -1.045266       -28.4431 
  41   2.0000      -1.037347       -28.2276 
  42   2.0000      -1.036181       -28.1959 
  43   2.0000      -1.032412       -28.0934 
  44   2.0000      -1.029713       -28.0199 
  45   2.0000      -1.026258       -27.9259 
  46   2.0000      -1.021292       -27.7908 
  47   2.0000      -1.020520       -27.7698 
  48   2.0000      -1.019648       -27.7460 
  49   2.0000      -1.018259       -27.7082 
  50   2.0000      -1.016492       -27.6601 
  51   2.0000      -1.014744       -27.6126 
  52   2.0000      -1.014553       -27.6074 
  53   2.0000      -1.013756       -27.5857 
  54   2.0000      -1.010530       -27.4979 
  55   2.0000      -1.009295       -27.4643 
  56   2.0000      -1.007060       -27.4035 
  57   2.0000      -1.004677       -27.3387 
  58   2.0000      -1.000512       -27.2253 
  59   2.0000      -0.999235       -27.1906 
  60   2.0000      -0.998125       -27.1604 
  61   2.0000      -0.996931       -27.1279 
  62   2.0000      -0.996439       -27.1145 
  63   2.0000      -0.991303       -26.9747 
  64   2.0000      -0.990636       -26.9566 
  65   2.0000      -0.983927       -26.7740 
  66   2.0000      -0.980720       -26.6867 
  67   2.0000      -0.979253       -26.6468 
  68   2.0000      -0.975052       -26.5325 
  69   2.0000      -0.967661       -26.3314 
  70   2.0000      -0.785895       -21.3853 
  71   2.0000      -0.718731       -19.5577 
  72   2.0000      -0.624190       -16.9851 
  73   2.0000      -0.577368       -15.7110 
  74   2.0000      -0.575288       -15.6544 
  75   2.0000      -0.563250       -15.3268 
  76   2.0000      -0.562695       -15.3117 
  77   2.0000      -0.562479       -15.3058 
  78   2.0000      -0.558255       -15.1909 
  79   2.0000      -0.555132       -15.1059 
  80   2.0000      -0.553626       -15.0649 
  81   2.0000      -0.550862       -14.9897 
  82   2.0000      -0.547465       -14.8973 
  83   2.0000      -0.543281       -14.7834 
  84   2.0000      -0.541863       -14.7448 
  85   2.0000      -0.540644       -14.7117 
  86   2.0000      -0.538309       -14.6481 
  87   2.0000      -0.536850       -14.6084 
  88   2.0000      -0.534152       -14.5350 
  89   2.0000      -0.533466       -14.5163 
  90   2.0000      -0.532994       -14.5035 
  91   2.0000      -0.532256       -14.4834 
  92   2.0000      -0.526446       -14.3253 
  93   2.0000      -0.525756       -14.3065 
  94   2.0000      -0.522224       -14.2104 
  95   2.0000      -0.520737       -14.1700 
  96   2.0000      -0.517221       -14.0743 
  97   2.0000      -0.514154       -13.9908 
  98   2.0000      -0.510835       -13.9005 
  99   2.0000      -0.507957       -13.8222 
 100   2.0000      -0.503305       -13.6956 
 101   2.0000      -0.502696       -13.6790 
 102   2.0000      -0.502064       -13.6619 
 103   2.0000      -0.500907       -13.6304 
 104   2.0000      -0.499523       -13.5927 
 105   2.0000      -0.492303       -13.3962 
 106   2.0000      -0.477901       -13.0044 
 107   2.0000      -0.467112       -12.7108 
 108   2.0000      -0.456815       -12.4306 
 109   2.0000      -0.454886       -12.3781 
 110   2.0000      -0.447018       -12.1640 
 111   2.0000      -0.442184       -12.0324 
 112   2.0000      -0.441229       -12.0065 
 113   2.0000      -0.430543       -11.7157 
 114   2.0000      -0.428391       -11.6571 
 115   2.0000      -0.427446       -11.6314 
 116   2.0000      -0.426500       -11.6057 
 117   2.0000      -0.421655       -11.4738 
 118   2.0000      -0.417348       -11.3566 
 119   2.0000      -0.415346       -11.3021 
 120   2.0000      -0.412665       -11.2292 
 121   2.0000      -0.411222       -11.1899 
 122   2.0000      -0.407791       -11.0965 
 123   2.0000      -0.407260       -11.0821 
 124   2.0000      -0.405979       -11.0472 
 125   2.0000      -0.401305       -10.9201 
 126   2.0000      -0.399300       -10.8655 
 127   2.0000      -0.395824       -10.7709 
 128   2.0000      -0.394622       -10.7382 
 129   2.0000      -0.394082       -10.7235 
 130   2.0000      -0.392793       -10.6885 
 131   2.0000      -0.389132       -10.5888 
 132   2.0000      -0.388930       -10.5833 
 133   2.0000      -0.385420       -10.4878 
 134   2.0000      -0.381990       -10.3945 
 135   2.0000      -0.378778       -10.3071 
 136   2.0000      -0.378390       -10.2965 
 137   2.0000      -0.376818       -10.2537 
 138   2.0000      -0.376010       -10.2318 
 139   2.0000      -0.367131        -9.9901 
 140   2.0000      -0.365527        -9.9465 
 141   2.0000      -0.365072        -9.9341 
 142   2.0000      -0.362904        -9.8751 
 143   2.0000      -0.361092        -9.8258 
 144   2.0000      -0.357747        -9.7348 
 145   2.0000      -0.357545        -9.7293 
 146   2.0000      -0.356438        -9.6992 
 147   2.0000      -0.354850        -9.6559 
 148   2.0000      -0.352089        -9.5808 
 149   2.0000      -0.343905        -9.3581 
 150   2.0000      -0.341365        -9.2890 
 151   2.0000      -0.341242        -9.2857 
 152   2.0000      -0.336905        -9.1677 
 153   2.0000      -0.334684        -9.1072 
 154   2.0000      -0.332994        -9.0612 
 155   2.0000      -0.330427        -8.9914 
 156   2.0000      -0.328528        -8.9397 
 157   2.0000      -0.328187        -8.9304 
 158   2.0000      -0.328124        -8.9287 
 159   2.0000      -0.327307        -8.9065 
 160   2.0000      -0.326672        -8.8892 
 161   2.0000      -0.323321        -8.7980 
 162   2.0000      -0.321139        -8.7386 
 163   2.0000      -0.319587        -8.6964 
 164   2.0000      -0.318870        -8.6769 
 165   2.0000      -0.317515        -8.6400 
 166   2.0000      -0.315434        -8.5834 
 167   2.0000      -0.313210        -8.5229 
 168   2.0000      -0.312987        -8.5168 
 169   2.0000      -0.311166        -8.4673 
 170   2.0000      -0.307239        -8.3604 
 171   2.0000      -0.302744        -8.2381 
 172   2.0000      -0.301678        -8.2091 
 173   2.0000      -0.299049        -8.1375 
 174   2.0000      -0.296979        -8.0812 
 175   2.0000      -0.293257        -7.9799 
 176   2.0000      -0.283955        -7.7268 
 177   2.0000      -0.282256        -7.6806 
 178   2.0000      -0.278638        -7.5821 
 179   2.0000      -0.275976        -7.5097 
 180   0.0000      -0.031633        -0.8608 
 181   0.0000      -0.019473        -0.5299 
 182   0.0000      -0.018038        -0.4908 
 183   0.0000      -0.003295        -0.0897 
 184   0.0000       0.002716         0.0739 
 185   0.0000       0.009650         0.2626 
 186   0.0000       0.011035         0.3003 
 187   0.0000       0.017047         0.4639 
 188   0.0000       0.024796         0.6747 
 189   0.0000       0.027846         0.7577 
 190   0.0000       0.031188         0.8487 
 191   0.0000       0.035542         0.9671 
 192   0.0000       0.040491         1.1018 
 193   0.0000       0.042246         1.1496 
 194   0.0000       0.048131         1.3097 
 195   0.0000       0.049793         1.3549 
 196   0.0000       0.053606         1.4587 
 197   0.0000       0.057133         1.5547 
 198   0.0000       0.059299         1.6136 
 199   0.0000       0.059683         1.6241 
 200   0.0000       0.064076         1.7436 
 201   0.0000       0.067568         1.8386 
 202   0.0000       0.071660         1.9500 
 203   0.0000       0.072516         1.9733 
 204   0.0000       0.076309         2.0765 
 205   0.0000       0.077070         2.0972 
 206   0.0000       0.080146         2.1809 
 207   0.0000       0.080408         2.1880 
 208   0.0000       0.082548         2.2462 
 209   0.0000       0.085930         2.3383 
 210   0.0000       0.086108         2.3431 
 211   0.0000       0.090170         2.4537 
 212   0.0000       0.092280         2.5111 
 213   0.0000       0.094123         2.5612 
 214   0.0000       0.095669         2.6033 
 215   0.0000       0.098125         2.6701 
 216   0.0000       0.100646         2.7387 
 217   0.0000       0.102731         2.7954 
 218   0.0000       0.103431         2.8145 
 219   0.0000       0.106021         2.8850 
 220   0.0000       0.108607         2.9554 
 221   0.0000       0.112012         3.0480 
 222   0.0000       0.112808         3.0697 
 223   0.0000       0.113782         3.0962 
 224   0.0000       0.116347         3.1660 
 225   0.0000       0.117218         3.1897 
 226   0.0000       0.119335         3.2473 
 227   0.0000       0.120374         3.2755 
 228   0.0000       0.122186         3.3248 
 229   0.0000       0.122976         3.3464 
 230   0.0000       0.124406         3.3853 
 231   0.0000       0.126573         3.4442 
 232   0.0000       0.128585         3.4990 
 233   0.0000       0.130353         3.5471 
 234   0.0000       0.133593         3.6353 
 235   0.0000       0.134318         3.6550 
 236   0.0000       0.136096         3.7034 
 237   0.0000       0.137021         3.7285 
 238   0.0000       0.137593         3.7441 
 239   0.0000       0.139081         3.7846 
 240   0.0000       0.139672         3.8007 
 241   0.0000       0.141542         3.8515 
 242   0.0000       0.142819         3.8863 
 243   0.0000       0.144244         3.9251 
 244   0.0000       0.145496         3.9591 
 245   0.0000       0.146044         3.9741 
 246   0.0000       0.149541         4.0692 
 247   0.0000       0.151594         4.1251 
 248   0.0000       0.152368         4.1461 
 249   0.0000       0.154082         4.1928 
 250   0.0000       0.154828         4.2131 
 251   0.0000       0.156893         4.2693 
 252   0.0000       0.157404         4.2832 
 253   0.0000       0.158302         4.3076 
 254   0.0000       0.159701         4.3457 
 255   0.0000       0.160990         4.3807 
 256   0.0000       0.163160         4.4398 
 257   0.0000       0.163489         4.4488 
 258   0.0000       0.165832         4.5125 
 259   0.0000       0.166407         4.5282 
 260   0.0000       0.167396         4.5551 
 261   0.0000       0.168098         4.5742 
 262   0.0000       0.169034         4.5996 
 263   0.0000       0.169463         4.6113 
 264   0.0000       0.170861         4.6494 
 265   0.0000       0.172608         4.6969 
 266   0.0000       0.173521         4.7218 
 267   0.0000       0.175818         4.7842 
 268   0.0000       0.177694         4.8353 
 269   0.0000       0.178666         4.8617 
 270   0.0000       0.180152         4.9022 
 271   0.0000       0.182528         4.9668 
 272   0.0000       0.183137         4.9834 
 273   0.0000       0.184287         5.0147 
 274   0.0000       0.185503         5.0478 
 275   0.0000       0.186890         5.0855 
 276   0.0000       0.189522         5.1572 
 277   0.0000       0.191354         5.2070 
 278   0.0000       0.193373         5.2619 
 279   0.0000       0.194035         5.2799 
 280   0.0000       0.196582         5.3493 
 281   0.0000       0.198298         5.3960 
 282   0.0000       0.199617         5.4319 
 283   0.0000       0.202613         5.5134 
 284   0.0000       0.203039         5.5250 
 285   0.0000       0.204442         5.5632 
 286   0.0000       0.206234         5.6119 
 287   0.0000       0.208013         5.6603 
 288   0.0000       0.208747         5.6803 
 289   0.0000       0.208944         5.6856 
 290   0.0000       0.211152         5.7457 
 291   0.0000       0.213247         5.8028 
 292   0.0000       0.214134         5.8269 
 293   0.0000       0.215263         5.8576 
 294   0.0000       0.216843         5.9006 
 295   0.0000       0.217754         5.9254 
 296   0.0000       0.219033         5.9602 
 297   0.0000       0.221065         6.0155 
 298   0.0000       0.222203         6.0465 
 299   0.0000       0.224091         6.0978 
 300   0.0000       0.224481         6.1084 
 301   0.0000       0.225622         6.1395 
 302   0.0000       0.226432         6.1615 
 303   0.0000       0.228950         6.2301 
 304   0.0000       0.231063         6.2876 
 305   0.0000       0.231927         6.3111 
 306   0.0000       0.233717         6.3598 
 307   0.0000       0.235975         6.4212 
 308   0.0000       0.236339         6.4311 
 309   0.0000       0.236763         6.4426 
 310   0.0000       0.238169         6.4809 
 311   0.0000       0.239572         6.5191 
 312   0.0000       0.240410         6.5419 
 313   0.0000       0.243716         6.6318 
 314   0.0000       0.244946         6.6653 
 315   0.0000       0.247282         6.7289 
 316   0.0000       0.248166         6.7529 
 317   0.0000       0.249581         6.7914 
 318   0.0000       0.250264         6.8100 
 319   0.0000       0.252582         6.8731 
 320   0.0000       0.253793         6.9061 
 321   0.0000       0.255355         6.9486 
 322   0.0000       0.256904         6.9907 
 323   0.0000       0.258402         7.0315 
 324   0.0000       0.261275         7.1096 
 325   0.0000       0.262654         7.1472 
 326   0.0000       0.264385         7.1943 
 327   0.0000       0.265462         7.2236 
 328   0.0000       0.267361         7.2753 
 329   0.0000       0.268070         7.2946 
 330   0.0000       0.268656         7.3105 
 331   0.0000       0.271150         7.3784 
 332   0.0000       0.271661         7.3923 
 333   0.0000       0.274502         7.4696 
 334   0.0000       0.275807         7.5051 
 335   0.0000       0.277797         7.5592 
 336   0.0000       0.278236         7.5712 
 337   0.0000       0.278526         7.5791 
 338   0.0000       0.282954         7.6996 
 339   0.0000       0.284895         7.7524 
 340   0.0000       0.285865         7.7788 
 341   0.0000       0.286650         7.8001 
 342   0.0000       0.288421         7.8483 
 343   0.0000       0.290674         7.9096 
 344   0.0000       0.292226         7.9519 
 345   0.0000       0.293607         7.9894 
 346   0.0000       0.296553         8.0696 
 347   0.0000       0.299262         8.1433 
 348   0.0000       0.300363         8.1733 
 349   0.0000       0.301934         8.2160 
 350   0.0000       0.302878         8.2417 
 351   0.0000       0.305140         8.3033 
 352   0.0000       0.307365         8.3638 
 353   0.0000       0.309351         8.4179 
 354   0.0000       0.310771         8.4565 
 355   0.0000       0.312250         8.4968 
 356   0.0000       0.313286         8.5249 
 357   0.0000       0.315263         8.5787 
 358   0.0000       0.315592         8.5877 
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 1686   0.0000       3.855307       104.9082 
 1687   0.0000       3.858023       104.9822 
 1688   0.0000       3.861718       105.0827 
 1689   0.0000       3.861916       105.0881 
 1690   0.0000       3.863315       105.1261 
 1691   0.0000       3.865957       105.1981 
 1692   0.0000       3.868798       105.2753 
 1693   0.0000       3.870212       105.3138 
 1694   0.0000       3.874001       105.4169 
 1695   0.0000       3.877385       105.5090 
 1696   0.0000       3.878222       105.5318 
 1697   0.0000       3.879853       105.5762 
 1698   0.0000       3.882855       105.6579 
 1699   0.0000       3.885146       105.7202 
 1700   0.0000       3.885647       105.7338 
 1701   0.0000       3.888561       105.8131 
 1702   0.0000       3.891562       105.8948 
 1703   0.0000       3.893801       105.9557 
 1704   0.0000       3.897005       106.0429 
 1705   0.0000       3.898489       106.0833 
 1706   0.0000       3.899979       106.1238 
 1707   0.0000       3.904435       106.2451 
 1708   0.0000       3.906400       106.2985 
 1709   0.0000       3.909753       106.3898 
 1710   0.0000       3.910355       106.4062 
 1711   0.0000       3.912769       106.4719 
 1712   0.0000       3.915052       106.5340 
 1713   0.0000       3.920692       106.6875 
 1714   0.0000       3.923566       106.7657 
 1715   0.0000       3.924227       106.7836 
 1716   0.0000       3.926956       106.8579 
 1717   0.0000       3.930220       106.9467 
 1718   0.0000       3.931529       106.9823 
 1719   0.0000       3.934466       107.0623 
 1720   0.0000       3.937546       107.1461 
 1721   0.0000       3.940438       107.2248 
 1722   0.0000       3.945027       107.3496 
 1723   0.0000       3.946612       107.3928 
 1724   0.0000       3.948356       107.4402 
 1725   0.0000       3.951972       107.5386 
 1726   0.0000       3.953494       107.5801 
 1727   0.0000       3.954173       107.5985 
 1728   0.0000       3.959143       107.7338 
 1729   0.0000       3.960307       107.7654 
 1730   0.0000       3.963783       107.8600 
 1731   0.0000       3.965001       107.8931 
 1732   0.0000       3.968302       107.9830 
 1733   0.0000       3.971882       108.0804 
 1734   0.0000       3.972265       108.0908 
 1735   0.0000       3.977282       108.2274 
 1736   0.0000       3.978113       108.2500 
 1737   0.0000       3.979797       108.2958 
 1738   0.0000       3.981039       108.3296 
 1739   0.0000       3.984108       108.4131 
 1740   0.0000       3.987192       108.4970 
 1741   0.0000       3.987684       108.5104 
 1742   0.0000       3.989945       108.5719 
 1743   0.0000       3.990743       108.5936 
 1744   0.0000       3.991216       108.6065 
 1745   0.0000       3.994009       108.6825 
 1746   0.0000       3.994806       108.7042 
 1747   0.0000       3.996787       108.7581 
 1748   0.0000       3.999091       108.8208 
 1749   0.0000       4.001938       108.8983 
 1750   0.0000       4.002131       108.9035 
 1751   0.0000       4.004525       108.9687 
 1752   0.0000       4.008208       109.0689 
 1753   0.0000       4.010387       109.1282 
 1754   0.0000       4.012448       109.1843 
 1755   0.0000       4.014724       109.2462 
 1756   0.0000       4.016023       109.2815 
 1757   0.0000       4.018942       109.3610 
 1758   0.0000       4.021775       109.4381 
 1759   0.0000       4.023058       109.4730 
 1760   0.0000       4.025227       109.5320 
 1761   0.0000       4.026968       109.5794 
 1762   0.0000       4.029087       109.6370 
 1763   0.0000       4.031771       109.7101 
 1764   0.0000       4.033502       109.7572 
 1765   0.0000       4.034973       109.7972 
 1766   0.0000       4.037534       109.8669 
 1767   0.0000       4.039377       109.9170 
 1768   0.0000       4.043277       110.0232 
 1769   0.0000       4.044317       110.0515 
 1770   0.0000       4.045568       110.0855 
 1771   0.0000       4.047342       110.1338 
 1772   0.0000       4.050430       110.2178 
 1773   0.0000       4.053378       110.2980 
 1774   0.0000       4.054205       110.3205 
 1775   0.0000       4.057309       110.4050 
 1776   0.0000       4.060463       110.4908 
 1777   0.0000       4.063444       110.5719 
 1778   0.0000       4.063968       110.5862 
 1779   0.0000       4.065455       110.6266 
 1780   0.0000       4.068808       110.7179 
 1781   0.0000       4.069081       110.7253 
 1782   0.0000       4.070150       110.7544 
 1783   0.0000       4.071563       110.7929 
 1784   0.0000       4.073600       110.8483 
 1785   0.0000       4.077729       110.9606 
 1786   0.0000       4.078426       110.9796 
 1787   0.0000       4.082017       111.0773 
 1788   0.0000       4.084492       111.1447 
 1789   0.0000       4.086462       111.1983 
 1790   0.0000       4.088325       111.2490 
 1791   0.0000       4.089339       111.2766 
 1792   0.0000       4.093704       111.3954 
 1793   0.0000       4.094310       111.4118 
 1794   0.0000       4.096793       111.4794 
 1795   0.0000       4.097262       111.4922 
 1796   0.0000       4.097894       111.5094 
 1797   0.0000       4.099704       111.5586 
 1798   0.0000       4.103502       111.6620 
 1799   0.0000       4.105254       111.7096 
 1800   0.0000       4.107688       111.7759 
 1801   0.0000       4.110044       111.8400 
 1802   0.0000       4.112662       111.9112 
 1803   0.0000       4.113510       111.9343 
 1804   0.0000       4.115860       111.9983 
 1805   0.0000       4.118095       112.0591 
 1806   0.0000       4.121348       112.1476 
 1807   0.0000       4.124650       112.2374 
 1808   0.0000       4.125295       112.2550 
 1809   0.0000       4.127357       112.3111 
 1810   0.0000       4.128479       112.3416 
 1811   0.0000       4.131950       112.4361 
 1812   0.0000       4.134060       112.4935 
 1813   0.0000       4.134097       112.4945 
 1814   0.0000       4.138212       112.6065 
 1815   0.0000       4.138648       112.6183 
 1816   0.0000       4.140070       112.6570 
 1817   0.0000       4.141615       112.6991 
 1818   0.0000       4.146767       112.8393 
 1819   0.0000       4.149972       112.9265 
 1820   0.0000       4.150758       112.9479 
 1821   0.0000       4.151847       112.9775 
 1822   0.0000       4.154031       113.0369 
 1823   0.0000       4.156020       113.0911 
 1824   0.0000       4.156957       113.1165 
 1825   0.0000       4.159873       113.1959 
 1826   0.0000       4.163554       113.2961 
 1827   0.0000       4.164306       113.3165 
 1828   0.0000       4.164623       113.3252 
 1829   0.0000       4.165447       113.3476 
 1830   0.0000       4.170499       113.4851 
 1831   0.0000       4.172214       113.5317 
 1832   0.0000       4.174127       113.5838 
 1833   0.0000       4.176748       113.6551 
 1834   0.0000       4.180939       113.7691 
 1835   0.0000       4.181651       113.7885 
 1836   0.0000       4.184163       113.8569 
 1837   0.0000       4.185353       113.8893 
 1838   0.0000       4.188443       113.9733 
 1839   0.0000       4.189968       114.0148 
 1840   0.0000       4.193866       114.1209 
 1841   0.0000       4.195040       114.1529 
 1842   0.0000       4.198020       114.2339 
 1843   0.0000       4.202391       114.3529 
 1844   0.0000       4.204385       114.4071 
 1845   0.0000       4.204885       114.4207 
 1846   0.0000       4.207127       114.4817 
 1847   0.0000       4.213163       114.6460 
 1848   0.0000       4.215092       114.6985 
 1849   0.0000       4.215760       114.7167 
 1850   0.0000       4.217828       114.7729 
 1851   0.0000       4.221114       114.8623 
 1852   0.0000       4.221810       114.8813 
 1853   0.0000       4.224298       114.9490 
 1854   0.0000       4.227631       115.0397 
 1855   0.0000       4.228432       115.0615 
 1856   0.0000       4.232269       115.1659 
 1857   0.0000       4.235201       115.2457 
 1858   0.0000       4.237734       115.3146 
 1859   0.0000       4.240572       115.3918 
 1860   0.0000       4.243491       115.4713 
 1861   0.0000       4.243989       115.4848 
 1862   0.0000       4.249158       115.6255 
 1863   0.0000       4.251392       115.6862 
 1864   0.0000       4.253595       115.7462 
 1865   0.0000       4.256331       115.8207 
 1866   0.0000       4.257072       115.8408 
 1867   0.0000       4.259509       115.9071 
 1868   0.0000       4.262201       115.9804 
 1869   0.0000       4.264745       116.0496 
 1870   0.0000       4.269381       116.1758 
 1871   0.0000       4.270717       116.2121 
 1872   0.0000       4.272526       116.2613 
 1873   0.0000       4.275144       116.3326 
 1874   0.0000       4.276016       116.3563 
 1875   0.0000       4.279728       116.4573 
 1876   0.0000       4.281837       116.5147 
 1877   0.0000       4.283547       116.5612 
 1878   0.0000       4.289216       116.7155 
 1879   0.0000       4.294045       116.8469 
 1880   0.0000       4.295012       116.8732 
 1881   0.0000       4.297512       116.9412 
 1882   0.0000       4.298625       116.9715 
 1883   0.0000       4.304034       117.1187 
 1884   0.0000       4.305381       117.1554 
 1885   0.0000       4.308858       117.2500 
 1886   0.0000       4.315870       117.4408 
 1887   0.0000       4.318069       117.5006 
 1888   0.0000       4.319665       117.5441 
 1889   0.0000       4.323224       117.6409 
 1890   0.0000       4.324183       117.6670 
 1891   0.0000       4.332959       117.9058 
 1892   0.0000       4.334782       117.9554 
 1893   0.0000       4.337659       118.0337 
 1894   0.0000       4.339612       118.0869 
 1895   0.0000       4.341320       118.1333 
 1896   0.0000       4.344982       118.2330 
 1897   0.0000       4.346217       118.2666 
 1898   0.0000       4.347564       118.3032 
 1899   0.0000       4.356995       118.5599 
 1900   0.0000       4.359467       118.6271 
 1901   0.0000       4.361410       118.6800 
 1902   0.0000       4.363888       118.7474 
 1903   0.0000       4.369054       118.8880 
 1904   0.0000       4.370540       118.9284 
 1905   0.0000       4.373652       119.0131 
 1906   0.0000       4.378687       119.1501 
 1907   0.0000       4.382025       119.2410 
 1908   0.0000       4.384050       119.2961 
 1909   0.0000       4.386470       119.3619 
 1910   0.0000       4.388171       119.4082 
 1911   0.0000       4.394228       119.5730 
 1912   0.0000       4.400401       119.7410 
 1913   0.0000       4.400880       119.7540 
 1914   0.0000       4.407087       119.9229 
 1915   0.0000       4.411264       120.0366 
 1916   0.0000       4.414821       120.1334 
 1917   0.0000       4.417076       120.1948 
 1918   0.0000       4.420567       120.2897 
 1919   0.0000       4.422567       120.3442 
 1920   0.0000       4.426991       120.4645 
 1921   0.0000       4.435821       120.7048 
 1922   0.0000       4.437634       120.7542 
 1923   0.0000       4.439862       120.8148 
 1924   0.0000       4.443355       120.9098 
 1925   0.0000       4.445259       120.9616 
 1926   0.0000       4.449125       121.0668 
 1927   0.0000       4.455119       121.2299 
 1928   0.0000       4.460493       121.3762 
 1929   0.0000       4.463193       121.4497 
 1930   0.0000       4.468569       121.5959 
 1931   0.0000       4.474358       121.7535 
 1932   0.0000       4.477107       121.8283 
 1933   0.0000       4.478860       121.8760 
 1934   0.0000       4.485050       122.0444 
 1935   0.0000       4.489194       122.1572 
 1936   0.0000       4.496624       122.3594 
 1937   0.0000       4.500961       122.4774 
 1938   0.0000       4.502628       122.5227 
 1939   0.0000       4.506723       122.6342 
 1940   0.0000       4.511614       122.7673 
 1941   0.0000       4.518221       122.9471 
 1942   0.0000       4.526810       123.1808 
 1943   0.0000       4.528012       123.2135 
 1944   0.0000       4.533486       123.3624 
 1945   0.0000       4.549338       123.7938 
 1946   0.0000       4.553332       123.9025 
 1947   0.0000       4.558459       124.0420 
 1948   0.0000       4.562285       124.1461 
 1949   0.0000       4.568410       124.3127 
 1950   0.0000       4.573018       124.4382 
 1951   0.0000       4.580828       124.6507 
 1952   0.0000       4.585361       124.7740 
 1953   0.0000       4.591469       124.9402 
 1954   0.0000       4.595938       125.0618 
 1955   0.0000       4.597027       125.0915 
 1956   0.0000       4.604293       125.2892 
 1957   0.0000       4.607930       125.3881 
 1958   0.0000       4.612502       125.5126 
 1959   0.0000       4.615270       125.5879 
 1960   0.0000       4.620814       125.7387 
 1961   0.0000       4.630544       126.0035 
 1962   0.0000       4.634553       126.1126 
 1963   0.0000       4.640135       126.2645 
 1964   0.0000       4.643227       126.3486 
 1965   0.0000       4.647596       126.4675 
 1966   0.0000       4.653922       126.6397 
 1967   0.0000       4.656890       126.7204 
 1968   0.0000       4.659648       126.7955 
 1969   0.0000       4.665725       126.9608 
 1970   0.0000       4.671527       127.1187 
 1971   0.0000       4.673503       127.1725 
 1972   0.0000       4.675176       127.2180 
 1973   0.0000       4.686178       127.5174 
 1974   0.0000       4.688264       127.5741 
 1975   0.0000       4.692906       127.7005 
 1976   0.0000       4.694142       127.7341 
 1977   0.0000       4.697600       127.8282 
 1978   0.0000       4.701033       127.9216 
 1979   0.0000       4.707903       128.1085 
 1980   0.0000       4.710468       128.1783 
 1981   0.0000       4.714073       128.2765 
 1982   0.0000       4.718913       128.4082 
 1983   0.0000       4.720672       128.4560 
 1984   0.0000       4.723755       128.5399 
 1985   0.0000       4.725852       128.5970 
 1986   0.0000       4.730573       128.7254 
 1987   0.0000       4.733292       128.7994 
 1988   0.0000       4.735919       128.8709 
 1989   0.0000       4.738112       128.9306 
 1990   0.0000       4.741539       129.0238 
 1991   0.0000       4.742132       129.0400 
 1992   0.0000       4.743179       129.0685 
 1993   0.0000       4.745492       129.1314 
 1994   0.0000       4.750978       129.2807 
 1995   0.0000       4.751540       129.2960 
 1996   0.0000       4.754942       129.3885 
 1997   0.0000       4.756739       129.4374 
 1998   0.0000       4.759955       129.5249 
 1999   0.0000       4.763892       129.6321 
 2000   0.0000       4.765606       129.6787 
 2001   0.0000       4.768384       129.7543 
 2002   0.0000       4.772191       129.8579 
 2003   0.0000       4.773568       129.8954 
 2004   0.0000       4.777093       129.9913 
 2005   0.0000       4.780031       130.0712 
 2006   0.0000       4.780557       130.0856 
 2007   0.0000       4.783473       130.1649 
 2008   0.0000       4.786824       130.2561 
 2009   0.0000       4.788318       130.2968 
 2010   0.0000       4.795565       130.4940 
 2011   0.0000       4.797216       130.5389 
 2012   0.0000       4.800912       130.6395 
 2013   0.0000       4.803514       130.7102 
 2014   0.0000       4.805113       130.7538 
 2015   0.0000       4.805915       130.7756 
 2016   0.0000       4.808133       130.8359 
 2017   0.0000       4.809262       130.8667 
 2018   0.0000       4.810577       130.9025 
 2019   0.0000       4.813906       130.9930 
 2020   0.0000       4.814519       131.0097 
 2021   0.0000       4.819091       131.1341 
 2022   0.0000       4.820224       131.1650 
 2023   0.0000       4.822763       131.2341 
 2024   0.0000       4.825454       131.3073 
 2025   0.0000       4.826594       131.3383 
 2026   0.0000       4.831334       131.4673 
 2027   0.0000       4.833364       131.5225 
 2028   0.0000       4.836014       131.5946 
 2029   0.0000       4.837055       131.6230 
 2030   0.0000       4.842913       131.7824 
 2031   0.0000       4.844216       131.8178 
 2032   0.0000       4.846870       131.8900 
 2033   0.0000       4.850921       132.0003 
 2034   0.0000       4.851678       132.0209 
 2035   0.0000       4.856838       132.1613 
 2036   0.0000       4.858632       132.2101 
 2037   0.0000       4.860576       132.2630 
 2038   0.0000       4.865075       132.3854 
 2039   0.0000       4.869894       132.5166 
 2040   0.0000       4.872797       132.5955 
 2041   0.0000       4.874329       132.6372 
 2042   0.0000       4.877336       132.7191 
 2043   0.0000       4.882913       132.8708 
 2044   0.0000       4.885241       132.9342 
 2045   0.0000       4.889077       133.0386 
 2046   0.0000       4.890061       133.0653 
 2047   0.0000       4.893961       133.1715 
 2048   0.0000       4.895442       133.2117 
 2049   0.0000       4.897615       133.2709 
 2050   0.0000       4.899486       133.3218 
 2051   0.0000       4.902113       133.3933 
 2052   0.0000       4.904067       133.4465 
 2053   0.0000       4.909095       133.5833 
 2054   0.0000       4.912920       133.6873 
 2055   0.0000       4.914624       133.7337 
 2056   0.0000       4.916534       133.7857 
 2057   0.0000       4.919111       133.8558 
 2058   0.0000       4.921871       133.9309 
 2059   0.0000       4.924719       134.0084 
 2060   0.0000       4.929356       134.1346 
 2061   0.0000       4.932621       134.2234 
 2062   0.0000       4.933705       134.2529 
 2063   0.0000       4.935475       134.3011 
 2064   0.0000       4.944110       134.5361 
 2065   0.0000       4.945873       134.5840 
 2066   0.0000       4.949198       134.6745 
 2067   0.0000       4.950486       134.7096 
 2068   0.0000       4.955729       134.8522 
 2069   0.0000       4.958080       134.9162 
 2070   0.0000       4.960529       134.9828 
 2071   0.0000       4.964620       135.0942 
 2072   0.0000       4.972192       135.3002 
 2073   0.0000       4.973041       135.3233 
 2074   0.0000       4.973970       135.3486 
 2075   0.0000       4.980677       135.5311 
 2076   0.0000       4.985098       135.6514 
 2077   0.0000       4.987470       135.7159 
 2078   0.0000       4.989963       135.7838 
 2079   0.0000       4.993799       135.8882 
 2080   0.0000       4.997351       135.9848 
 2081   0.0000       5.004153       136.1699 
 2082   0.0000       5.006148       136.2242 
 2083   0.0000       5.008344       136.2840 
 2084   0.0000       5.010595       136.3452 
 2085   0.0000       5.012199       136.3889 
 2086   0.0000       5.017724       136.5392 
 2087   0.0000       5.023997       136.7099 
 2088   0.0000       5.029391       136.8567 
 2089   0.0000       5.030796       136.8949 
 2090   0.0000       5.034003       136.9822 
 2091   0.0000       5.037385       137.0742 
 2092   0.0000       5.040127       137.1488 
 2093   0.0000       5.042935       137.2253 
 2094   0.0000       5.046323       137.3174 
 2095   0.0000       5.052041       137.4730 
 2096   0.0000       5.054381       137.5367 
 2097   0.0000       5.056747       137.6011 
 2098   0.0000       5.065763       137.8464 
 2099   0.0000       5.069406       137.9456 
 2100   0.0000       5.070846       137.9847 
 2101   0.0000       5.071874       138.0127 
 2102   0.0000       5.076395       138.1357 
 2103   0.0000       5.078599       138.1957 
 2104   0.0000       5.082890       138.3125 
 2105   0.0000       5.085633       138.3871 
 2106   0.0000       5.091076       138.5352 
 2107   0.0000       5.093155       138.5918 
 2108   0.0000       5.097603       138.7128 
 2109   0.0000       5.101364       138.8152 
 2110   0.0000       5.105982       138.9408 
 2111   0.0000       5.111184       139.0824 
 2112   0.0000       5.115309       139.1946 
 2113   0.0000       5.119789       139.3165 
 2114   0.0000       5.124553       139.4462 
 2115   0.0000       5.126619       139.5024 
 2116   0.0000       5.131351       139.6312 
 2117   0.0000       5.139923       139.8644 
 2118   0.0000       5.143273       139.9556 
 2119   0.0000       5.145335       140.0117 
 2120   0.0000       5.148918       140.1092 
 2121   0.0000       5.150796       140.1603 
 2122   0.0000       5.160824       140.4332 
 2123   0.0000       5.162755       140.4857 
 2124   0.0000       5.167468       140.6140 
 2125   0.0000       5.168869       140.6521 
 2126   0.0000       5.175685       140.8375 
 2127   0.0000       5.185604       141.1074 
 2128   0.0000       5.189301       141.2081 
 2129   0.0000       5.191225       141.2604 
 2130   0.0000       5.194463       141.3485 
 2131   0.0000       5.200045       141.5004 
 2132   0.0000       5.206533       141.6770 
 2133   0.0000       5.213344       141.8623 
 2134   0.0000       5.217272       141.9692 
 2135   0.0000       5.223748       142.1454 
 2136   0.0000       5.225570       142.1950 
 2137   0.0000       5.231355       142.3524 
 2138   0.0000       5.243788       142.6907 
 2139   0.0000       5.245360       142.7335 
 2140   0.0000       5.256328       143.0320 
 2141   0.0000       5.257893       143.0745 
 2142   0.0000       5.261052       143.1605 
 2143   0.0000       5.268144       143.3535 
 2144   0.0000       5.271987       143.4580 
 2145   0.0000       5.275926       143.5652 
 2146   0.0000       5.277981       143.6212 
 2147   0.0000       5.285353       143.8218 
 2148   0.0000       5.289087       143.9234 
 2149   0.0000       5.290956       143.9742 
 2150   0.0000       5.294739       144.0772 
 2151   0.0000       5.303633       144.3192 
 2152   0.0000       5.306915       144.4085 
 2153   0.0000       5.310452       144.5047 
 2154   0.0000       5.313437       144.5860 
 2155   0.0000       5.318715       144.7296 
 2156   0.0000       5.328303       144.9905 
 2157   0.0000       5.332496       145.1046 
 2158   0.0000       5.339868       145.3052 
 2159   0.0000       5.344861       145.4411 
 2160   0.0000       5.346016       145.4725 
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 2162   0.0000       5.354664       145.7078 
 2163   0.0000       5.361063       145.8819 
 2164   0.0000       5.364938       145.9874 
 2165   0.0000       5.374230       146.2402 
 2166   0.0000       5.388435       146.6268 
 2167   0.0000       5.402863       147.0194 
 2168   0.0000       5.408159       147.1635 
 2169   0.0000       5.412113       147.2711 
 2170   0.0000       5.414702       147.3415 
 2171   0.0000       5.420941       147.5113 
 2172   0.0000       5.426375       147.6592 
 2173   0.0000       5.430658       147.7757 
 2174   0.0000       5.435816       147.9161 
 2175   0.0000       5.448684       148.2662 
 2176   0.0000       5.457749       148.5129 
 2177   0.0000       5.469812       148.8411 
 2178   0.0000       5.483764       149.2208 
 2179   0.0000       5.488813       149.3582 
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 2181   0.0000       5.497951       149.6068 
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 2183   0.0000       5.509624       149.9245 
 2184   0.0000       5.521431       150.2458 
 2185   0.0000       5.548717       150.9883 
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 2187   0.0000       5.565121       151.4346 
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 2189   0.0000       5.578658       151.8030 
 2190   0.0000       5.589282       152.0921 
 2191   0.0000       5.597500       152.3157 
 2192   0.0000       5.602980       152.4648 
 2193   0.0000       5.621029       152.9560 
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 2196   0.0000       5.675117       154.4278 
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 2201   0.0000       5.706291       155.2761 
 2202   0.0000       5.716356       155.5499 
 2203   0.0000       5.728198       155.8722 
 2204   0.0000       5.744023       156.3028 
 2205   0.0000       5.754546       156.5892 
 2206   0.0000       5.758955       156.7091 
 2207   0.0000       5.773638       157.1087 
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 2210   0.0000       5.796961       157.7433 
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 2213   0.0000       5.824864       158.5026 
 2214   0.0000       5.831851       158.6927 
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 2216   0.0000       5.843264       159.0033 
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 2222   0.0000       5.882926       160.0825 
 2223   0.0000       5.891121       160.3055 
 2224   0.0000       5.894449       160.3961 
 2225   0.0000       5.906223       160.7165 
 2226   0.0000       5.914092       160.9306 
 2227   0.0000       5.918351       161.0465 
 2228   0.0000       5.928550       161.3240 
 2229   0.0000       5.936019       161.5273 
 2230   0.0000       5.945606       161.7882 
 2231   0.0000       5.955389       162.0544 
 2232   0.0000       5.958218       162.1314 
 2233   0.0000       5.970461       162.4645 
 2234   0.0000       5.982096       162.7811 
 2235   0.0000       5.985275       162.8676 
 2236   0.0000       5.996157       163.1637 
 2237   0.0000       6.007041       163.4599 
 2238   0.0000       6.019738       163.8054 
 2239   0.0000       6.022494       163.8804 
 2240   0.0000       6.023658       163.9121 
 2241   0.0000       6.028752       164.0507 
 2242   0.0000       6.036738       164.2680 
 2243   0.0000       6.044672       164.4839 
 2244   0.0000       6.049595       164.6179 
 2245   0.0000       6.053183       164.7155 
 2246   0.0000       6.054242       164.7443 
 2247   0.0000       6.058272       164.8540 
 2248   0.0000       6.066946       165.0900 
 2249   0.0000       6.070799       165.1948 
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 2251   0.0000       6.073290       165.2626 
 2252   0.0000       6.076618       165.3532 
 2253   0.0000       6.079825       165.4404 
 2254   0.0000       6.083534       165.5414 
 2255   0.0000       6.084535       165.5686 
 2256   0.0000       6.086807       165.6304 
 2257   0.0000       6.088580       165.6787 
 2258   0.0000       6.094299       165.8343 
 2259   0.0000       6.095050       165.8547 
 2260   0.0000       6.097180       165.9127 
 2261   0.0000       6.101055       166.0182 
 2262   0.0000       6.102355       166.0535 
 2263   0.0000       6.107156       166.1842 
 2264   0.0000       6.112524       166.3302 
 2265   0.0000       6.113910       166.3680 
 2266   0.0000       6.118918       166.5042 
 2267   0.0000       6.122079       166.5902 
 2268   0.0000       6.129774       166.7996 
 2269   0.0000       6.132304       166.8685 
 2270   0.0000       6.138086       167.0258 
 2271   0.0000       6.142072       167.1343 
 2272   0.0000       6.143695       167.1784 
 2273   0.0000       6.149019       167.3233 
 2274   0.0000       6.155890       167.5103 
 2275   0.0000       6.162053       167.6780 
 2276   0.0000       6.164468       167.7437 
 2277   0.0000       6.168064       167.8416 
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 2279   0.0000       6.173684       167.9945 
 2280   0.0000       6.181057       168.1951 
 2281   0.0000       6.183999       168.2752 
 2282   0.0000       6.186348       168.3391 
 2283   0.0000       6.192732       168.5128 
 2284   0.0000       6.194303       168.5555 
 2285   0.0000       6.198613       168.6728 
 2286   0.0000       6.201281       168.7454 
 2287   0.0000       6.210242       168.9893 
 2288   0.0000       6.212653       169.0549 
 2289   0.0000       6.217443       169.1852 
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 2291   0.0000       6.241763       169.8470 
 2292   0.0000       6.249913       170.0688 
 2293   0.0000       6.250201       170.0766 
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 2297   0.0000       6.263887       170.4490 
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 2300   0.0000       6.282262       170.9491 
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 2302   0.0000       6.289758       171.1530 
 2303   0.0000       6.300515       171.4457 
 2304   0.0000       6.306171       171.5996 
 2305   0.0000       6.315646       171.8575 
 2306   0.0000       6.325908       172.1367 
 2307   0.0000       6.334452       172.3692 
 2308   0.0000       6.344601       172.6454 
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 2310   0.0000       6.351621       172.8364 
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 2312   0.0000       6.365134       173.2041 
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 2327   0.0000       6.454448       175.6345 
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 2329   0.0000       6.470481       176.0707 
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 2333   0.0000       6.500383       176.8844 
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 2336   0.0000       6.519698       177.4100 
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 2338   0.0000       6.525758       177.5749 
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 2341   0.0000       6.534304       177.8075 
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 2344   0.0000       6.559977       178.5060 
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 2346   0.0000       6.566329       178.6789 
 2347   0.0000       6.567666       178.7153 
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 2349   0.0000       6.571263       178.8132 
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 2353   0.0000       6.583822       179.1549 
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 2355   0.0000       6.588258       179.2756 
 2356   0.0000       6.593394       179.4154 
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 2359   0.0000       6.603835       179.6995 
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 2368   0.0000       6.621296       180.1746 
 2369   0.0000       6.622240       180.2003 
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 2373   0.0000       6.634295       180.5283 
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 2377   0.0000       6.643668       180.7834 
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 2390   0.0000       6.666622       181.4080 
 2391   0.0000       6.669379       181.4830 
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 2394   0.0000       6.673403       181.5925 
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 2456   0.0000       6.801757       185.0852 
 2457   0.0000       6.803911       185.1438 
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 2498   0.0000       6.903933       187.8656 
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 2519   0.0000       6.978818       189.9033 
 2520   0.0000       6.983982       190.0438 
 2521   0.0000       6.984864       190.0678 
 2522   0.0000       6.989850       190.2035 
 2523   0.0000       6.992542       190.2767 
 2524   0.0000       6.995171       190.3483 
 2525   0.0000       7.001514       190.5209 
 2526   0.0000       7.003107       190.5642 
 2527   0.0000       7.010169       190.7564 
 2528   0.0000       7.015356       190.8976 
 2529   0.0000       7.020428       191.0355 
 2530   0.0000       7.022653       191.0961 
 2531   0.0000       7.025553       191.1750 
 2532   0.0000       7.032873       191.3742 
 2533   0.0000       7.034352       191.4144 
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 2535   0.0000       7.050342       191.8496 
 2536   0.0000       7.054809       191.9711 
 2537   0.0000       7.065815       192.2706 
 2538   0.0000       7.070878       192.4084 
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 2542   0.0000       7.090605       192.9452 
 2543   0.0000       7.094486       193.0508 
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 2545   0.0000       7.104480       193.3227 
 2546   0.0000       7.118655       193.7084 
 2547   0.0000       7.126198       193.9137 
 2548   0.0000       7.129362       193.9998 
 2549   0.0000       7.133724       194.1185 
 2550   0.0000       7.136448       194.1926 
 2551   0.0000       7.146311       194.4610 
 2552   0.0000       7.155327       194.7063 
 2553   0.0000       7.165522       194.9838 
 2554   0.0000       7.180708       195.3970 
 2555   0.0000       7.189265       195.6298 
 2556   0.0000       7.193944       195.7572 
 2557   0.0000       7.206547       196.1001 
 2558   0.0000       7.210414       196.2053 
 2559   0.0000       7.218019       196.4123 
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 2561   0.0000       7.223805       196.5697 
 2562   0.0000       7.229217       196.7170 
 2563   0.0000       7.231497       196.7790 
 2564   0.0000       7.251122       197.3131 
 2565   0.0000       7.252634       197.3542 
 2566   0.0000       7.254113       197.3945 
 2567   0.0000       7.264347       197.6729 
 2568   0.0000       7.267156       197.7494 
 2569   0.0000       7.271845       197.8770 
 2570   0.0000       7.274908       197.9603 
 2571   0.0000       7.276842       198.0129 
 2572   0.0000       7.281686       198.1447 
 2573   0.0000       7.285044       198.2361 
 2574   0.0000       7.287560       198.3046 
 2575   0.0000       7.291943       198.4239 
 2576   0.0000       7.300851       198.6663 
 2577   0.0000       7.307226       198.8397 
 2578   0.0000       7.308638       198.8781 
 2579   0.0000       7.317845       199.1287 
 2580   0.0000       7.322732       199.2617 
 2581   0.0000       7.324405       199.3072 
 2582   0.0000       7.326780       199.3718 
 2583   0.0000       7.329350       199.4417 
 2584   0.0000       7.339729       199.7242 
 2585   0.0000       7.343856       199.8365 
 2586   0.0000       7.344928       199.8656 
 2587   0.0000       7.347896       199.9464 
 2588   0.0000       7.350181       200.0086 
 2589   0.0000       7.367459       200.4788 
 2590   0.0000       7.371368       200.5851 
 2591   0.0000       7.376516       200.7252 
 2592   0.0000       7.380546       200.8349 
 2593   0.0000       7.386397       200.9941 
 2594   0.0000       7.388550       201.0527 
 2595   0.0000       7.394159       201.2053 
 2596   0.0000       7.402498       201.4322 
 2597   0.0000       7.409370       201.6192 
 2598   0.0000       7.414024       201.7459 
 2599   0.0000       7.419250       201.8880 
 2600   0.0000       7.421289       201.9435 
 2601   0.0000       7.425561       202.0598 
 2602   0.0000       7.429081       202.1556 
 2603   0.0000       7.430127       202.1840 
 2604   0.0000       7.433136       202.2659 
 2605   0.0000       7.438733       202.4182 
 2606   0.0000       7.440394       202.4634 
 2607   0.0000       7.446583       202.6318 
 2608   0.0000       7.450578       202.7405 
 2609   0.0000       7.452529       202.7936 
 2610   0.0000       7.454373       202.8438 
 2611   0.0000       7.457053       202.9167 
 2612   0.0000       7.461809       203.0462 
 2613   0.0000       7.468495       203.2281 
 2614   0.0000       7.472535       203.3380 
 2615   0.0000       7.483183       203.6278 
 2616   0.0000       7.489885       203.8101 
 2617   0.0000       7.502271       204.1472 
 2618   0.0000       7.509563       204.3456 
 2619   0.0000       7.515613       204.5102 
 2620   0.0000       7.524529       204.7528 
 2621   0.0000       7.531281       204.9366 
 2622   0.0000       7.542101       205.2310 
 2623   0.0000       7.542322       205.2370 
 2624   0.0000       7.550832       205.4686 
 2625   0.0000       7.564530       205.8413 
 2626   0.0000       7.583116       206.3471 
 2627   0.0000       7.590132       206.5380 
 2628   0.0000       7.599260       206.7864 
 2629   0.0000       7.629823       207.6181 
 2630   0.0000       7.632986       207.7041 
 2631   0.0000       7.636056       207.7877 
 2632   0.0000       7.652325       208.2304 
 2633   0.0000       7.673904       208.8175 
 2634   0.0000       7.683196       209.0704 
 2635   0.0000       7.695089       209.3940 
 2636   0.0000       7.723949       210.1793 
 2637   0.0000       7.747557       210.8218 
 2638   0.0000       7.754510       211.0110 
 2639   0.0000       7.787269       211.9024 
 2640   0.0000       7.953525       216.4264 
 2641   0.0000       8.023051       218.3183 
 2642   0.0000       8.037353       218.7075 
 2643   0.0000       8.069295       219.5767 
 2644   0.0000       8.085833       220.0267 
 2645   0.0000       8.099500       220.3986 
 2646   0.0000       8.110052       220.6857 
 2647   0.0000       8.121788       221.0051 
 2648   0.0000       8.143178       221.5871 
 2649   0.0000       8.149226       221.7517 
 2650   0.0000       8.153691       221.8732 
 2651   0.0000       8.183555       222.6858 
 2652   0.0000       8.189635       222.8513 
 2653   0.0000       8.213203       223.4926 
 2654   0.0000       8.222108       223.7349 
 2655   0.0000       8.227547       223.8829 
 2656   0.0000       8.233260       224.0384 
 2657   0.0000       8.240844       224.2448 
 2658   0.0000       8.241809       224.2710 
 2659   0.0000       8.264515       224.8889 
 2660   0.0000       8.266755       224.9498 
 2661   0.0000       8.274190       225.1522 
 2662   0.0000       8.288752       225.5484 
 2663   0.0000       8.308689       226.0909 
 2664   0.0000       8.317202       226.3226 
 2665   0.0000       8.325307       226.5431 
 2666   0.0000       8.340838       226.9657 
 2667   0.0000       8.361972       227.5408 
 2668   0.0000       8.396378       228.4771 
 2669   0.0000       8.416072       229.0130 
 2670   0.0000       8.416637       229.0283 
 2671   0.0000       8.437354       229.5921 
 2672   0.0000       8.498062       231.2440 
 2673   0.0000      12.940145       352.1193 
 2674   0.0000      13.194704       359.0462 
 2675   0.0000      13.221498       359.7752 
 2676   0.0000      13.241739       360.3260 
 2677   0.0000      13.279167       361.3445 
 2678   0.0000      13.291248       361.6732 
 2679   0.0000      13.453804       366.0966 
 2680   0.0000      13.498491       367.3126 
 2681   0.0000      13.633305       370.9811 
 2682   0.0000      13.707034       372.9874 
 2683   0.0000      13.760848       374.4517 
 2684   0.0000      13.807467       375.7203 
 2685   0.0000      13.860030       377.1506 
 2686   0.0000      13.864941       377.2842 
 2687   0.0000      13.883993       377.8027 
 2688   0.0000      13.934990       379.1903 
 2689   0.0000      13.952407       379.6643 
 2690   0.0000      14.007512       381.1638 
 2691   0.0000      14.045142       382.1878 
 2692   0.0000      14.067444       382.7946 
 2693   0.0000      14.070516       382.8782 
 2694   0.0000      14.128362       384.4523 
 2695   0.0000      14.255493       387.9117 
 2696   0.0000      14.305702       389.2779 
 2697   0.0000      14.475340       393.8940 
 2698   0.0000      14.556356       396.0986 
 2699   0.0000      14.625072       397.9684 
 2700   0.0000      14.753925       401.4747 
 2701   0.0000      14.814140       403.1132 
 2702   0.0000      14.855701       404.2442 
 2703   0.0000      14.971894       407.4060 
 2704   0.0000      15.159414       412.5086 
 2705   0.0000      15.329922       417.1484 
 2706   0.0000      15.922940       433.2852 
 2707   0.0000      16.219479       441.3545 
 2708   0.0000      16.955280       461.3766 
 2709   0.0000      17.371914       472.7138 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.573570
   1 H :    0.280389
   2 H :    0.192413
   3 C :   -0.271745
   4 H :    0.206325
   5 H :    0.137461
   6 C :   -0.027168
   7 H :    0.111623
   8 H :    0.177307
   9 C :   -0.244196
  10 H :    0.255136
  11 H :    0.214679
  12 O :   -0.672421
  13 H :    0.264406
  14 O :   -0.480879
  15 H :    0.375375
  16 O :   -0.602206
  17 H :    0.277764
  18 H :    0.317708
  19 O :   -0.477465
  20 H :    0.199732
  21 H :    0.282380
  22 O :   -0.552007
  23 H :    0.216303
  24 H :    0.300625
  25 O :   -0.600008
  26 H :    0.268852
  27 H :    0.276092
  28 O :   -0.529921
  29 H :    0.220526
  30 H :    0.311097
  31 O :   -0.626628
  32 H :    0.339945
  33 H :    0.299573
  34 O :   -0.561267
  35 H :    0.293006
  36 H :    0.303732
  37 O :   -0.619384
  38 H :    0.284179
  39 H :    0.358434
  40 O :   -0.556255
  41 H :    0.296502
  42 H :    0.252479
  43 O :   -0.642774
  44 H :    0.255442
  45 H :    0.365157
  46 O :   -0.504784
  47 H :    0.271523
  48 H :    0.284808
  49 O :   -0.656690
  50 H :    0.323089
  51 H :    0.361629
  52 O :   -0.588666
  53 H :    0.313603
  54 H :    0.257489
  55 O :   -0.517227
  56 H :    0.192824
  57 H :    0.295498
  58 O :   -0.539809
  59 H :    0.295150
  60 H :    0.263379
  61 O :   -0.468659
  62 H :    0.269825
  63 H :    0.231489
  64 O :   -0.601137
  65 H :    0.331922
  66 H :    0.310950
  67 O :   -0.570322
  68 H :    0.323495
  69 H :    0.260633
  70 O :   -0.652269
  71 H :    0.348205
  72 H :    0.275764
  73 O :   -0.560138
  74 H :    0.296453
  75 H :    0.286196
  76 O :   -0.563725
  77 H :    0.267902
  78 H :    0.301498
  79 O :   -0.536395
  80 H :    0.241455
  81 H :    0.277118
  82 O :   -0.542807
  83 H :    0.311573
  84 H :    0.197049
  85 O :   -0.669423
  86 H :    0.306422
  87 H :    0.289117
  88 O :   -0.600266
  89 H :    0.308078
  90 H :    0.281883
  91 O :   -0.592566
  92 H :    0.320564
  93 H :    0.285037
  94 O :   -0.655107
  95 H :    0.380560
  96 H :    0.299253
  97 O :   -0.560846
  98 H :    0.293479
  99 H :    0.294319
 100 O :   -0.644794
 101 H :    0.292304
 102 H :    0.339969
 103 O :   -0.520802
 104 H :    0.272276
 105 H :    0.258581
 106 O :   -0.573814
 107 H :    0.323169
 108 H :    0.287969
 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
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.681983
   1 H :    0.113908
   2 H :    0.196883
   3 C :   -0.381802
   4 H :    0.178824
   5 H :    0.194497
   6 C :   -0.416300
   7 H :    0.138539
   8 H :    0.186321
   9 C :   -0.596353
  10 H :    0.152779
  11 H :    0.158209
  12 O :    0.338926
  13 H :   -0.130476
  14 O :    0.212829
  15 H :    0.021244
  16 O :    0.194858
  17 H :   -0.088737
  18 H :   -0.012965
  19 O :    0.223016
  20 H :   -0.126228
  21 H :   -0.093897
  22 O :    0.302813
  23 H :   -0.227518
  24 H :   -0.153790
  25 O :    0.275230
  26 H :   -0.167399
  27 H :   -0.055834
  28 O :    0.266462
  29 H :   -0.129510
  30 H :   -0.139574
  31 O :    0.239973
  32 H :   -0.103158
  33 H :   -0.131513
  34 O :    0.267510
  35 H :   -0.137094
  36 H :   -0.076089
  37 O :    0.283079
  38 H :   -0.057221
  39 H :   -0.081375
  40 O :    0.165097
  41 H :   -0.126016
  42 H :   -0.064360
  43 O :    0.142465
  44 H :   -0.205017
  45 H :   -0.045784
  46 O :    0.273244
  47 H :   -0.044316
  48 H :   -0.123617
  49 O :    0.249076
  50 H :   -0.060378
  51 H :   -0.119202
  52 O :    0.250423
  53 H :   -0.089762
  54 H :   -0.183773
  55 O :    0.187434
  56 H :   -0.166536
  57 H :   -0.114105
  58 O :    0.197231
  59 H :   -0.107076
  60 H :   -0.085316
  61 O :    0.281366
  62 H :   -0.095633
  63 H :   -0.114891
  64 O :    0.279041
  65 H :   -0.096775
  66 H :   -0.017585
  67 O :    0.173636
  68 H :   -0.073538
  69 H :   -0.082992
  70 O :    0.209765
  71 H :   -0.096157
  72 H :   -0.219008
  73 O :    0.310968
  74 H :   -0.109603
  75 H :   -0.100350
  76 O :    0.233909
  77 H :   -0.154885
  78 H :   -0.066015
  79 O :    0.140946
  80 H :   -0.099500
  81 H :   -0.092250
  82 O :    0.279609
  83 H :   -0.095240
  84 H :   -0.259767
  85 O :    0.202737
  86 H :   -0.193789
  87 H :   -0.165623
  88 O :    0.166396
  89 H :   -0.098820
  90 H :   -0.140550
  91 O :    0.239437
  92 H :   -0.088041
  93 H :   -0.116640
  94 O :    0.155089
  95 H :   -0.002297
  96 H :   -0.126938
  97 O :    0.204729
  98 H :   -0.099746
  99 H :   -0.130420
 100 O :    0.179496
 101 H :   -0.113814
 102 H :   -0.036400
 103 O :    0.179115
 104 H :   -0.053495
 105 H :   -0.083720
 106 O :    0.334471
 107 H :   -0.102034
 108 H :   -0.130990
 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
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.578933  s :     2.578933
      pz      :     0.889724  p :     2.546146
      px      :     0.782590
      py      :     0.873832
      dz2     :     0.171668  d :     1.064688
      dxz     :     0.175389
      dyz     :     0.150986
      dx2y2   :     0.287914
      dxy     :     0.278732
      f0      :     0.070395  f :     0.492216
      f+1     :     0.053743
      f-1     :     0.014396
      f+2     :     0.070390
      f-2     :     0.054173
      f+3     :     0.105310
      f-3     :     0.123809
  1 H s       :     0.656587  s :     0.656587
      pz      :     0.095231  p :     0.194672
      px      :     0.045455
      py      :     0.053986
      dz2     :     0.012357  d :     0.034832
      dxz     :     0.009813
      dyz     :     0.011667
      dx2y2   :     0.000458
      dxy     :     0.000538
  2 H s       :     0.663122  s :     0.663122
      pz      :     0.037102  p :     0.119036
      px      :     0.027131
      py      :     0.054803
      dz2     :     0.004581  d :     0.020959
      dxz     :     0.001865
      dyz     :     0.005130
      dx2y2   :     0.005058
      dxy     :     0.004326
  3 C s       :     2.582459  s :     2.582459
      pz      :     0.856636  p :     2.608898
      px      :     0.877833
      py      :     0.874430
      dz2     :     0.092267  d :     0.837409
      dxz     :     0.150681
      dyz     :     0.201376
      dx2y2   :     0.188470
      dxy     :     0.204615
      f0      :     0.034908  f :     0.353036
      f+1     :     0.039439
      f-1     :     0.028874
      f+2     :     0.041051
      f-2     :     0.077847
      f+3     :     0.062024
      f-3     :     0.068893
  4 H s       :     0.640429  s :     0.640429
      pz      :     0.056141  p :     0.153080
      px      :     0.041760
      py      :     0.055180
      dz2     :     0.007176  d :     0.027668
      dxz     :     0.004909
      dyz     :     0.006496
      dx2y2   :     0.004691
      dxy     :     0.004395
  5 H s       :     0.641672  s :     0.641672
      pz      :     0.059212  p :     0.138202
      px      :     0.031989
      py      :     0.047001
      dz2     :     0.007961  d :     0.025628
      dxz     :     0.004838
      dyz     :     0.007780
      dx2y2   :     0.002522
      dxy     :     0.002527
  6 C s       :     2.562088  s :     2.562088
      pz      :     0.878063  p :     2.607532
      px      :     0.870984
      py      :     0.858484
      dz2     :     0.127237  d :     0.885696
      dxz     :     0.212877
      dyz     :     0.204957
      dx2y2   :     0.184274
      dxy     :     0.156350
      f0      :     0.038584  f :     0.360985
      f+1     :     0.068658
      f-1     :     0.032227
      f+2     :     0.052857
      f-2     :     0.064217
      f+3     :     0.045580
      f-3     :     0.058862
  7 H s       :     0.651766  s :     0.651766
      pz      :     0.058802  p :     0.174593
      px      :     0.049866
      py      :     0.065926
      dz2     :     0.006454  d :     0.035102
      dxz     :     0.004334
      dyz     :     0.009185
      dx2y2   :     0.008107
      dxy     :     0.007022
  8 H s       :     0.642142  s :     0.642142
      pz      :     0.048892  p :     0.143742
      px      :     0.035596
      py      :     0.059255
      dz2     :     0.005185  d :     0.027794
      dxz     :     0.002921
      dyz     :     0.008057
      dx2y2   :     0.006009
      dxy     :     0.005623
  9 C s       :     2.587535  s :     2.587535
      pz      :     0.888891  p :     2.517251
      px      :     0.743068
      py      :     0.885291
      dz2     :     0.134763  d :     1.025121
      dxz     :     0.249208
      dyz     :     0.259660
      dx2y2   :     0.222220
      dxy     :     0.159270
      f0      :     0.052100  f :     0.466447
      f+1     :     0.098706
      f-1     :     0.032391
      f+2     :     0.081771
      f-2     :     0.068967
      f+3     :     0.051607
      f-3     :     0.080906
 10 H s       :     0.680311  s :     0.680311
      pz      :     0.052347  p :     0.140979
      px      :     0.030518
      py      :     0.058114
      dz2     :     0.006047  d :     0.025931
      dxz     :     0.003409
      dyz     :     0.007701
      dx2y2   :     0.005076
      dxy     :     0.003699
 11 H s       :     0.660834  s :     0.660834
      pz      :     0.049519  p :     0.153129
      px      :     0.032089
      py      :     0.071521
      dz2     :     0.004480  d :     0.027828
      dxz     :     0.002224
      dyz     :     0.008941
      dx2y2   :     0.007024
      dxy     :     0.005158
 12 O s       :     3.120686  s :     3.120686
      pz      :     1.430433  p :     4.195284
      px      :     1.249722
      py      :     1.515129
      dz2     :     0.038770  d :     0.282265
      dxz     :     0.090188
      dyz     :     0.035960
      dx2y2   :     0.055091
      dxy     :     0.062258
      f0      :     0.004226  f :     0.062839
      f+1     :     0.017019
      f-1     :     0.002026
      f+2     :     0.009094
      f-2     :     0.012762
      f+3     :     0.008415
      f-3     :     0.009297
 13 H s       :     0.594187  s :     0.594187
      pz      :     0.165699  p :     0.428312
      px      :     0.120589
      py      :     0.142025
      dz2     :     0.027420  d :     0.107977
      dxz     :     0.022385
      dyz     :     0.021781
      dx2y2   :     0.019999
      dxy     :     0.016392
 14 O s       :     3.151075  s :     3.151075
      pz      :     1.341135  p :     4.202700
      px      :     1.361709
      py      :     1.499855
      dz2     :     0.057588  d :     0.353291
      dxz     :     0.102560
      dyz     :     0.031993
      dx2y2   :     0.066806
      dxy     :     0.094343
      f0      :     0.012156  f :     0.080106
      f+1     :     0.010719
      f-1     :     0.005862
      f+2     :     0.015368
      f-2     :     0.004675
      f+3     :     0.012726
      f-3     :     0.018599
 15 H s       :     0.519769  s :     0.519769
      pz      :     0.214401  p :     0.376171
      px      :     0.071809
      py      :     0.089960
      dz2     :     0.028741  d :     0.082817
      dxz     :     0.019779
      dyz     :     0.025733
      dx2y2   :     0.004854
      dxy     :     0.003709
 16 O s       :     3.209914  s :     3.209914
      pz      :     1.545321  p :     4.431035
      px      :     1.582319
      py      :     1.303396
      dz2     :     0.030615  d :     0.141723
      dxz     :     0.034639
      dyz     :     0.032679
      dx2y2   :     0.025496
      dxy     :     0.018295
      f0      :     0.002868  f :     0.022470
      f+1     :     0.004473
      f-1     :     0.001969
      f+2     :     0.003479
      f-2     :     0.005362
      f+3     :     0.002184
      f-3     :     0.002136
 17 H s       :     0.601246  s :     0.601246
      pz      :     0.107424  p :     0.395984
      px      :     0.097412
      py      :     0.191148
      dz2     :     0.010294  d :     0.091508
      dxz     :     0.002575
      dyz     :     0.028801
      dx2y2   :     0.021244
      dxy     :     0.028594
 18 H s       :     0.593041  s :     0.593041
      pz      :     0.110988  p :     0.337274
      px      :     0.109825
      py      :     0.116461
      dz2     :     0.014571  d :     0.082650
      dxz     :     0.012992
      dyz     :     0.018716
      dx2y2   :     0.017462
      dxy     :     0.018908
 19 O s       :     3.203271  s :     3.203271
      pz      :     1.576075  p :     4.468653
      px      :     1.338017
      py      :     1.554561
      dz2     :     0.008837  d :     0.087612
      dxz     :     0.026302
      dyz     :     0.016662
      dx2y2   :     0.020956
      dxy     :     0.014854
      f0      :     0.001918  f :     0.017449
      f+1     :     0.001377
      f-1     :     0.001332
      f+2     :     0.004284
      f-2     :     0.004056
      f+3     :     0.004087
      f-3     :     0.000395
 20 H s       :     0.637249  s :     0.637249
      pz      :     0.151873  p :     0.388423
      px      :     0.092826
      py      :     0.143723
      dz2     :     0.024806  d :     0.100557
      dxz     :     0.016112
      dyz     :     0.022533
      dx2y2   :     0.021889
      dxy     :     0.015217
 21 H s       :     0.615781  s :     0.615781
      pz      :     0.113447  p :     0.384879
      px      :     0.174391
      py      :     0.097040
      dz2     :     0.010459  d :     0.093237
      dxz     :     0.030511
      dyz     :     0.002972
      dx2y2   :     0.022267
      dxy     :     0.027029
 22 O s       :     3.161550  s :     3.161550
      pz      :     1.586675  p :     4.420294
      px      :     1.330964
      py      :     1.502655
      dz2     :     0.013380  d :     0.096644
      dxz     :     0.017336
      dyz     :     0.012239
      dx2y2   :     0.024807
      dxy     :     0.028883
      f0      :     0.001590  f :     0.018698
      f+1     :     0.000987
      f-1     :     0.002155
      f+2     :     0.002621
      f-2     :     0.002298
      f+3     :     0.006091
      f-3     :     0.002955
 23 H s       :     0.624734  s :     0.624734
      pz      :     0.134415  p :     0.488572
      px      :     0.130943
      py      :     0.223213
      dz2     :     0.009174  d :     0.114212
      dxz     :     0.013779
      dyz     :     0.028623
      dx2y2   :     0.038133
      dxy     :     0.024504
 24 H s       :     0.609675  s :     0.609675
      pz      :     0.135666  p :     0.444716
      px      :     0.199522
      py      :     0.109528
      dz2     :     0.016475  d :     0.099398
      dxz     :     0.027756
      dyz     :     0.006732
      dx2y2   :     0.019779
      dxy     :     0.028656
 25 O s       :     3.174461  s :     3.174461
      pz      :     1.553197  p :     4.413644
      px      :     1.547968
      py      :     1.312479
      dz2     :     0.013671  d :     0.112943
      dxz     :     0.020264
      dyz     :     0.027828
      dx2y2   :     0.024075
      dxy     :     0.027106
      f0      :     0.002327  f :     0.023721
      f+1     :     0.002467
      f-1     :     0.002182
      f+2     :     0.005117
      f-2     :     0.004645
      f+3     :     0.001958
      f-3     :     0.005024
 26 H s       :     0.613178  s :     0.613178
      pz      :     0.177030  p :     0.447276
      px      :     0.152147
      py      :     0.118100
      dz2     :     0.030238  d :     0.106944
      dxz     :     0.022984
      dyz     :     0.018594
      dx2y2   :     0.020472
      dxy     :     0.014657
 27 H s       :     0.588202  s :     0.588202
      pz      :     0.116028  p :     0.372372
      px      :     0.102415
      py      :     0.153929
      dz2     :     0.011828  d :     0.095261
      dxz     :     0.003852
      dyz     :     0.031064
      dx2y2   :     0.019751
      dxy     :     0.028765
 28 O s       :     3.182435  s :     3.182435
      pz      :     1.464591  p :     4.437413
      px      :     1.449588
      py      :     1.523233
      dz2     :     0.005288  d :     0.094129
      dxz     :     0.020706
      dyz     :     0.031711
      dx2y2   :     0.020009
      dxy     :     0.016416
      f0      :     0.002601  f :     0.019560
      f+1     :     0.000536
      f-1     :     0.002339
      f+2     :     0.004511
      f-2     :     0.004199
      f+3     :     0.002039
      f-3     :     0.003334
 29 H s       :     0.632239  s :     0.632239
      pz      :     0.136202  p :     0.393313
      px      :     0.097668
      py      :     0.159444
      dz2     :     0.028060  d :     0.103958
      dxz     :     0.015238
      dyz     :     0.025930
      dx2y2   :     0.018243
      dxy     :     0.016487
 30 H s       :     0.598305  s :     0.598305
      pz      :     0.111324  p :     0.443215
      px      :     0.216528
      py      :     0.115363
      dz2     :     0.018089  d :     0.098054
      dxz     :     0.022144
      dyz     :     0.010170
      dx2y2   :     0.023299
      dxy     :     0.024351
 31 O s       :     3.187306  s :     3.187306
      pz      :     1.481074  p :     4.426641
      px      :     1.320617
      py      :     1.624950
      dz2     :     0.024537  d :     0.124957
      dxz     :     0.044759
      dyz     :     0.010638
      dx2y2   :     0.025723
      dxy     :     0.019301
      f0      :     0.001446  f :     0.021124
      f+1     :     0.008809
      f-1     :     0.001263
      f+2     :     0.002715
      f-2     :     0.002217
      f+3     :     0.001568
      f-3     :     0.003107
 32 H s       :     0.591116  s :     0.591116
      pz      :     0.091709  p :     0.420839
      px      :     0.206754
      py      :     0.122376
      dz2     :     0.007703  d :     0.091203
      dxz     :     0.025647
      dyz     :     0.003326
      dx2y2   :     0.025422
      dxy     :     0.029104
 33 H s       :     0.593324  s :     0.593324
      pz      :     0.217719  p :     0.446413
      px      :     0.119723
      py      :     0.108971
      dz2     :     0.029232  d :     0.091776
      dxz     :     0.022129
      dyz     :     0.021058
      dx2y2   :     0.008388
      dxy     :     0.010970
 34 O s       :     3.185772  s :     3.185772
      pz      :     1.339801  p :     4.443044
      px      :     1.605474
      py      :     1.497770
      dz2     :     0.016314  d :     0.085775
      dxz     :     0.019200
      dyz     :     0.028404
      dx2y2   :     0.012498
      dxy     :     0.009358
      f0      :     0.002710  f :     0.017900
      f+1     :     0.004731
      f-1     :     0.000899
      f+2     :     0.003524
      f-2     :     0.003565
      f+3     :     0.001764
      f-3     :     0.000707
 35 H s       :     0.611316  s :     0.611316
      pz      :     0.114504  p :     0.424271
      px      :     0.127913
      py      :     0.181854
      dz2     :     0.021625  d :     0.101507
      dxz     :     0.014105
      dyz     :     0.021441
      dx2y2   :     0.022372
      dxy     :     0.021965
 36 H s       :     0.612613  s :     0.612613
      pz      :     0.140729  p :     0.366557
      px      :     0.130585
      py      :     0.095243
      dz2     :     0.028556  d :     0.096919
      dxz     :     0.028621
      dyz     :     0.024784
      dx2y2   :     0.008199
      dxy     :     0.006760
 37 O s       :     3.187478  s :     3.187478
      pz      :     1.575612  p :     4.405212
      px      :     1.513169
      py      :     1.316431
      dz2     :     0.017241  d :     0.106216
      dxz     :     0.010964
      dyz     :     0.028382
      dx2y2   :     0.016670
      dxy     :     0.032959
      f0      :     0.002097  f :     0.018015
      f+1     :     0.001137
      f-1     :     0.000864
      f+2     :     0.004013
      f-2     :     0.003864
      f+3     :     0.001658
      f-3     :     0.004382
 38 H s       :     0.612508  s :     0.612508
      pz      :     0.123126  p :     0.351955
      px      :     0.090907
      py      :     0.137922
      dz2     :     0.016921  d :     0.092758
      dxz     :     0.006041
      dyz     :     0.028497
      dx2y2   :     0.017880
      dxy     :     0.023419
 39 H s       :     0.611238  s :     0.611238
      pz      :     0.113392  p :     0.370762
      px      :     0.151993
      py      :     0.105378
      dz2     :     0.010890  d :     0.099375
      dxz     :     0.019852
      dyz     :     0.015565
      dx2y2   :     0.030930
      dxy     :     0.022139
 40 O s       :     3.245932  s :     3.245932
      pz      :     1.485561  p :     4.500269
      px      :     1.532475
      py      :     1.482233
      dz2     :     0.015551  d :     0.070396
      dxz     :     0.018878
      dyz     :     0.008565
      dx2y2   :     0.014324
      dxy     :     0.013078
      f0      :     0.000821  f :     0.018306
      f+1     :     0.003720
      f-1     :     0.002960
      f+2     :     0.003061
      f-2     :     0.002110
      f+3     :     0.003224
      f-3     :     0.002411
 41 H s       :     0.608555  s :     0.608555
      pz      :     0.099179  p :     0.423949
      px      :     0.109955
      py      :     0.214815
      dz2     :     0.010853  d :     0.093512
      dxz     :     0.004728
      dyz     :     0.024098
      dx2y2   :     0.028170
      dxy     :     0.025664
 42 H s       :     0.618172  s :     0.618172
      pz      :     0.137231  p :     0.354254
      px      :     0.120461
      py      :     0.096562
      dz2     :     0.027456  d :     0.091934
      dxz     :     0.022233
      dyz     :     0.018172
      dx2y2   :     0.010893
      dxy     :     0.013179
 43 O s       :     3.219972  s :     3.219972
      pz      :     1.651361  p :     4.540757
      px      :     1.519683
      py      :     1.369713
      dz2     :     0.008393  d :     0.081176
      dxz     :     0.010653
      dyz     :     0.011868
      dx2y2   :     0.038215
      dxy     :     0.012047
      f0      :     0.001688  f :     0.015631
      f+1     :     0.000845
      f-1     :     0.001873
      f+2     :     0.001942
      f-2     :     0.000918
      f+3     :     0.002159
      f-3     :     0.006205
 44 H s       :     0.641380  s :     0.641380
      pz      :     0.138555  p :     0.456479
      px      :     0.221015
      py      :     0.096909
      dz2     :     0.015869  d :     0.107158
      dxz     :     0.030852
      dyz     :     0.007130
      dx2y2   :     0.029510
      dxy     :     0.023797
 45 H s       :     0.589929  s :     0.589929
      pz      :     0.100306  p :     0.376125
      px      :     0.075517
      py      :     0.200302
      dz2     :     0.009168  d :     0.079730
      dxz     :     0.001209
      dyz     :     0.025642
      dx2y2   :     0.022281
      dxy     :     0.021429
 46 O s       :     3.173772  s :     3.173772
      pz      :     1.372968  p :     4.420366
      px      :     1.420396
      py      :     1.627002
      dz2     :     0.038690  d :     0.113486
      dxz     :     0.016766
      dyz     :     0.009870
      dx2y2   :     0.040644
      dxy     :     0.007516
      f0      :     0.005076  f :     0.019133
      f+1     :     0.001892
      f-1     :     0.003384
      f+2     :     0.002347
      f-2     :     0.000939
      f+3     :     0.003430
      f-3     :     0.002065
 47 H s       :     0.605365  s :     0.605365
      pz      :     0.158911  p :     0.345966
      px      :     0.075192
      py      :     0.111864
      dz2     :     0.033085  d :     0.092985
      dxz     :     0.024052
      dyz     :     0.030135
      dx2y2   :     0.003384
      dxy     :     0.002329
 48 H s       :     0.623811  s :     0.623811
      pz      :     0.091866  p :     0.393058
      px      :     0.180783
      py      :     0.120408
      dz2     :     0.016199  d :     0.106748
      dxz     :     0.025909
      dyz     :     0.005229
      dx2y2   :     0.025902
      dxy     :     0.033508
 49 O s       :     3.201013  s :     3.201013
      pz      :     1.437412  p :     4.429438
      px      :     1.471592
      py      :     1.520434
      dz2     :     0.005272  d :     0.101568
      dxz     :     0.023585
      dyz     :     0.034612
      dx2y2   :     0.007953
      dxy     :     0.030146
      f0      :     0.002662  f :     0.018904
      f+1     :     0.000695
      f-1     :     0.002566
      f+2     :     0.001547
      f-2     :     0.006908
      f+3     :     0.002479
      f-3     :     0.002048
 50 H s       :     0.611745  s :     0.611745
      pz      :     0.128099  p :     0.354583
      px      :     0.095050
      py      :     0.131433
      dz2     :     0.025629  d :     0.094050
      dxz     :     0.016178
      dyz     :     0.023922
      dx2y2   :     0.013839
      dxy     :     0.014483
 51 H s       :     0.594850  s :     0.594850
      pz      :     0.127421  p :     0.434225
      px      :     0.161014
      py      :     0.145790
      dz2     :     0.017676  d :     0.090126
      dxz     :     0.017456
      dyz     :     0.015223
      dx2y2   :     0.019940
      dxy     :     0.019831
 52 O s       :     3.186359  s :     3.186359
      pz      :     1.304393  p :     4.451782
      px      :     1.537786
      py      :     1.609602
      dz2     :     0.019822  d :     0.093431
      dxz     :     0.029442
      dyz     :     0.020201
      dx2y2   :     0.019350
      dxy     :     0.004617
      f0      :     0.001141  f :     0.018006
      f+1     :     0.004701
      f-1     :     0.004139
      f+2     :     0.002052
      f-2     :     0.004206
      f+3     :     0.001048
      f-3     :     0.000718
 53 H s       :     0.621167  s :     0.621167
      pz      :     0.129843  p :     0.370196
      px      :     0.110332
      py      :     0.130022
      dz2     :     0.026810  d :     0.098399
      dxz     :     0.026181
      dyz     :     0.026914
      dx2y2   :     0.010168
      dxy     :     0.008327
 54 H s       :     0.618849  s :     0.618849
      pz      :     0.165155  p :     0.462317
      px      :     0.167064
      py      :     0.130098
      dz2     :     0.025539  d :     0.102608
      dxz     :     0.024136
      dyz     :     0.021354
      dx2y2   :     0.016488
      dxy     :     0.015091
 55 O s       :     3.207601  s :     3.207601
      pz      :     1.547580  p :     4.512687
      px      :     1.582689
      py      :     1.382418
      dz2     :     0.010875  d :     0.075932
      dxz     :     0.007394
      dyz     :     0.020002
      dx2y2   :     0.008832
      dxy     :     0.028829
      f0      :     0.000376  f :     0.016347
      f+1     :     0.002421
      f-1     :     0.003599
      f+2     :     0.000536
      f-2     :     0.003946
      f+3     :     0.003873
      f-3     :     0.001596
 56 H s       :     0.653756  s :     0.653756
      pz      :     0.156129  p :     0.406102
      px      :     0.132133
      py      :     0.117839
      dz2     :     0.031942  d :     0.106677
      dxz     :     0.020040
      dyz     :     0.021401
      dx2y2   :     0.015267
      dxy     :     0.018027
 57 H s       :     0.597433  s :     0.597433
      pz      :     0.096774  p :     0.427775
      px      :     0.152433
      py      :     0.178568
      dz2     :     0.009178  d :     0.088897
      dxz     :     0.010056
      dyz     :     0.017971
      dx2y2   :     0.026274
      dxy     :     0.025418
 58 O s       :     3.215469  s :     3.215469
      pz      :     1.333097  p :     4.501213
      px      :     1.515861
      py      :     1.652255
      dz2     :     0.024523  d :     0.070007
      dxz     :     0.018506
      dyz     :     0.011251
      dx2y2   :     0.009458
      dxy     :     0.006269
      f0      :     0.005623  f :     0.016080
      f+1     :     0.001599
      f-1     :     0.002301
      f+2     :     0.001611
      f-2     :     0.002608
      f+3     :     0.000515
      f-3     :     0.001825
 59 H s       :     0.624034  s :     0.624034
      pz      :     0.168331  p :     0.383426
      px      :     0.098002
      py      :     0.117093
      dz2     :     0.031641  d :     0.099615
      dxz     :     0.030880
      dyz     :     0.034176
      dx2y2   :     0.001782
      dxy     :     0.001136
 60 H s       :     0.628209  s :     0.628209
      pz      :     0.086161  p :     0.362451
      px      :     0.156841
      py      :     0.119450
      dz2     :     0.017333  d :     0.094655
      dxz     :     0.019866
      dyz     :     0.010392
      dx2y2   :     0.023769
      dxy     :     0.023295
 61 O s       :     3.180065  s :     3.180065
      pz      :     1.316589  p :     4.430859
      px      :     1.622863
      py      :     1.491407
      dz2     :     0.028388  d :     0.089119
      dxz     :     0.009377
      dyz     :     0.027311
      dx2y2   :     0.014886
      dxy     :     0.009157
      f0      :     0.005947  f :     0.018590
      f+1     :     0.001075
      f-1     :     0.003871
      f+2     :     0.002713
      f-2     :     0.002349
      f+3     :     0.001775
      f-3     :     0.000861
 62 H s       :     0.619215  s :     0.619215
      pz      :     0.093134  p :     0.375431
      px      :     0.123306
      py      :     0.158991
      dz2     :     0.020082  d :     0.100986
      dxz     :     0.012205
      dyz     :     0.021006
      dx2y2   :     0.023921
      dxy     :     0.023772
 63 H s       :     0.621448  s :     0.621448
      pz      :     0.176635  p :     0.394030
      px      :     0.112112
      py      :     0.105282
      dz2     :     0.029543  d :     0.099413
      dxz     :     0.033534
      dyz     :     0.032461
      dx2y2   :     0.001897
      dxy     :     0.001978
 64 O s       :     3.201280  s :     3.201280
      pz      :     1.300039  p :     4.385430
      px      :     1.618382
      py      :     1.467009
      dz2     :     0.016829  d :     0.111725
      dxz     :     0.015051
      dyz     :     0.045244
      dx2y2   :     0.021752
      dxy     :     0.012849
      f0      :     0.003303  f :     0.022524
      f+1     :     0.000721
      f-1     :     0.007383
      f+2     :     0.006107
      f-2     :     0.001928
      f+3     :     0.002119
      f-3     :     0.000963
 65 H s       :     0.609134  s :     0.609134
      pz      :     0.105782  p :     0.382980
      px      :     0.113105
      py      :     0.164093
      dz2     :     0.022902  d :     0.104661
      dxz     :     0.013859
      dyz     :     0.024404
      dx2y2   :     0.019320
      dxy     :     0.024178
 66 H s       :     0.595450  s :     0.595450
      pz      :     0.125062  p :     0.333866
      px      :     0.095581
      py      :     0.113224
      dz2     :     0.023988  d :     0.088268
      dxz     :     0.022859
      dyz     :     0.028280
      dx2y2   :     0.006016
      dxy     :     0.007125
 67 O s       :     3.240963  s :     3.240963
      pz      :     1.475798  p :     4.494108
      px      :     1.491306
      py      :     1.527005
      dz2     :     0.004344  d :     0.073435
      dxz     :     0.020656
      dyz     :     0.021106
      dx2y2   :     0.022269
      dxy     :     0.005060
      f0      :     0.002150  f :     0.017857
      f+1     :     0.000884
      f-1     :     0.002105
      f+2     :     0.005675
      f-2     :     0.002254
      f+3     :     0.003458
      f-3     :     0.001332
 68 H s       :     0.615669  s :     0.615669
      pz      :     0.102475  p :     0.363829
      px      :     0.167344
      py      :     0.094009
      dz2     :     0.016865  d :     0.094040
      dxz     :     0.024840
      dyz     :     0.006740
      dx2y2   :     0.022873
      dxy     :     0.022722
 69 H s       :     0.623521  s :     0.623521
      pz      :     0.123737  p :     0.367200
      px      :     0.097469
      py      :     0.145995
      dz2     :     0.023398  d :     0.092271
      dxz     :     0.014709
      dyz     :     0.022413
      dx2y2   :     0.015599
      dxy     :     0.016153
 70 O s       :     3.202357  s :     3.202357
      pz      :     1.377600  p :     4.500476
      px      :     1.597185
      py      :     1.525691
      dz2     :     0.007544  d :     0.069416
      dxz     :     0.024887
      dyz     :     0.023582
      dx2y2   :     0.010447
      dxy     :     0.002956
      f0      :     0.002097  f :     0.017985
      f+1     :     0.002936
      f-1     :     0.002071
      f+2     :     0.004432
      f-2     :     0.004144
      f+3     :     0.000652
      f-3     :     0.001653
 71 H s       :     0.616082  s :     0.616082
      pz      :     0.108931  p :     0.380207
      px      :     0.112577
      py      :     0.158699
      dz2     :     0.022844  d :     0.099868
      dxz     :     0.014509
      dyz     :     0.022417
      dx2y2   :     0.019724
      dxy     :     0.020375
 72 H s       :     0.611267  s :     0.611267
      pz      :     0.186673  p :     0.499240
      px      :     0.187748
      py      :     0.124820
      dz2     :     0.028805  d :     0.108501
      dxz     :     0.025003
      dyz     :     0.024044
      dx2y2   :     0.015935
      dxy     :     0.014713
 73 O s       :     3.172316  s :     3.172316
      pz      :     1.556115  p :     4.403827
      px      :     1.573605
      py      :     1.274107
      dz2     :     0.007997  d :     0.093616
      dxz     :     0.007878
      dyz     :     0.033114
      dx2y2   :     0.023071
      dxy     :     0.021556
      f0      :     0.002779  f :     0.019273
      f+1     :     0.000740
      f-1     :     0.001676
      f+2     :     0.004946
      f-2     :     0.004336
      f+3     :     0.003015
      f-3     :     0.001780
 74 H s       :     0.622878  s :     0.622878
      pz      :     0.141754  p :     0.384015
      px      :     0.124311
      py      :     0.117950
      dz2     :     0.020845  d :     0.102710
      dxz     :     0.013287
      dyz     :     0.025744
      dx2y2   :     0.019727
      dxy     :     0.023108
 75 H s       :     0.621123  s :     0.621123
      pz      :     0.132024  p :     0.377825
      px      :     0.116738
      py      :     0.129062
      dz2     :     0.017228  d :     0.101403
      dxz     :     0.009138
      dyz     :     0.029015
      dx2y2   :     0.019241
      dxy     :     0.026781
 76 O s       :     3.203936  s :     3.203936
      pz      :     1.465121  p :     4.464070
      px      :     1.596473
      py      :     1.402476
      dz2     :     0.025492  d :     0.078845
      dxz     :     0.005748
      dyz     :     0.025509
      dx2y2   :     0.004237
      dxy     :     0.017859
      f0      :     0.004118  f :     0.019239
      f+1     :     0.000827
      f-1     :     0.006421
      f+2     :     0.001393
      f-2     :     0.003063
      f+3     :     0.002009
      f-3     :     0.001409
 77 H s       :     0.632333  s :     0.632333
      pz      :     0.121358  p :     0.413619
      px      :     0.146203
      py      :     0.146058
      dz2     :     0.010896  d :     0.108932
      dxz     :     0.014391
      dyz     :     0.026053
      dx2y2   :     0.034095
      dxy     :     0.023497
 78 H s       :     0.611718  s :     0.611718
      pz      :     0.161651  p :     0.359807
      px      :     0.100527
      py      :     0.097629
      dz2     :     0.032046  d :     0.094491
      dxz     :     0.022370
      dyz     :     0.023193
      dx2y2   :     0.007741
      dxy     :     0.009140
 79 O s       :     3.230280  s :     3.230280
      pz      :     1.501411  p :     4.542563
      px      :     1.652330
      py      :     1.388822
      dz2     :     0.020171  d :     0.069538
      dxz     :     0.003901
      dyz     :     0.023421
      dx2y2   :     0.011301
      dxy     :     0.010744
      f0      :     0.003623  f :     0.016673
      f+1     :     0.000883
      f-1     :     0.006109
      f+2     :     0.001021
      f-2     :     0.001084
      f+3     :     0.003009
      f-3     :     0.000944
 80 H s       :     0.624170  s :     0.624170
      pz      :     0.097631  p :     0.378645
      px      :     0.121683
      py      :     0.159331
      dz2     :     0.008137  d :     0.096686
      dxz     :     0.006017
      dyz     :     0.025506
      dx2y2   :     0.028525
      dxy     :     0.028502
 81 H s       :     0.620510  s :     0.620510
      pz      :     0.182572  p :     0.379008
      px      :     0.103762
      py      :     0.092674
      dz2     :     0.031930  d :     0.092731
      dxz     :     0.025293
      dyz     :     0.022922
      dx2y2   :     0.005853
      dxy     :     0.006732
 82 O s       :     3.164833  s :     3.164833
      pz      :     1.489583  p :     4.442721
      px      :     1.382662
      py      :     1.570476
      dz2     :     0.012947  d :     0.094255
      dxz     :     0.017043
      dyz     :     0.017831
      dx2y2   :     0.032534
      dxy     :     0.013899
      f0      :     0.000726  f :     0.018583
      f+1     :     0.002749
      f-1     :     0.003361
      f+2     :     0.002551
      f-2     :     0.002810
      f+3     :     0.002800
      f-3     :     0.003586
 83 H s       :     0.599363  s :     0.599363
      pz      :     0.153809  p :     0.403834
      px      :     0.089782
      py      :     0.160243
      dz2     :     0.027271  d :     0.092044
      dxz     :     0.014993
      dyz     :     0.023335
      dx2y2   :     0.014726
      dxy     :     0.011719
 84 H s       :     0.647552  s :     0.647552
      pz      :     0.126581  p :     0.491622
      px      :     0.220286
      py      :     0.144755
      dz2     :     0.011646  d :     0.120592
      dxz     :     0.036033
      dyz     :     0.004545
      dx2y2   :     0.029306
      dxy     :     0.039063
 85 O s       :     3.187152  s :     3.187152
      pz      :     1.437111  p :     4.501270
      px      :     1.473230
      py      :     1.590929
      dz2     :     0.032482  d :     0.090376
      dxz     :     0.011789
      dyz     :     0.016052
      dx2y2   :     0.012289
      dxy     :     0.017763
      f0      :     0.005995  f :     0.018465
      f+1     :     0.003723
      f-1     :     0.002833
      f+2     :     0.000730
      f-2     :     0.000628
      f+3     :     0.000946
      f-3     :     0.003610
 86 H s       :     0.615741  s :     0.615741
      pz      :     0.233343  p :     0.469866
      px      :     0.108002
      py      :     0.128521
      dz2     :     0.035724  d :     0.108182
      dxz     :     0.032486
      dyz     :     0.035056
      dx2y2   :     0.002162
      dxy     :     0.002755
 87 H s       :     0.608805  s :     0.608805
      pz      :     0.092675  p :     0.457086
      px      :     0.228370
      py      :     0.136041
      dz2     :     0.009777  d :     0.099732
      dxz     :     0.023416
      dyz     :     0.006442
      dx2y2   :     0.032458
      dxy     :     0.027638
 88 O s       :     3.212119  s :     3.212119
      pz      :     1.601651  p :     4.535076
      px      :     1.441778
      py      :     1.491647
      dz2     :     0.005721  d :     0.069959
      dxz     :     0.014271
      dyz     :     0.006745
      dx2y2   :     0.026564
      dxy     :     0.016658
      f0      :     0.001954  f :     0.016450
      f+1     :     0.001217
      f-1     :     0.000867
      f+2     :     0.003620
      f-2     :     0.000929
      f+3     :     0.004314
      f-3     :     0.003550
 89 H s       :     0.613121  s :     0.613121
      pz      :     0.104895  p :     0.392281
      px      :     0.093543
      py      :     0.193844
      dz2     :     0.012128  d :     0.093418
      dxz     :     0.005284
      dyz     :     0.026449
      dx2y2   :     0.026889
      dxy     :     0.022668
 90 H s       :     0.623519  s :     0.623519
      pz      :     0.126818  p :     0.417401
      px      :     0.190895
      py      :     0.099688
      dz2     :     0.018363  d :     0.099630
      dxz     :     0.027946
      dyz     :     0.007251
      dx2y2   :     0.021062
      dxy     :     0.025008
 91 O s       :     3.202913  s :     3.202913
      pz      :     1.301827  p :     4.444312
      px      :     1.642113
      py      :     1.500372
      dz2     :     0.022519  d :     0.094017
      dxz     :     0.012266
      dyz     :     0.039367
      dx2y2   :     0.014046
      dxy     :     0.005818
      f0      :     0.003426  f :     0.019321
      f+1     :     0.001002
      f-1     :     0.006699
      f+2     :     0.005674
      f-2     :     0.000577
      f+3     :     0.000766
      f-3     :     0.001178
 92 H s       :     0.613751  s :     0.613751
      pz      :     0.099854  p :     0.374666
      px      :     0.112472
      py      :     0.162341
      dz2     :     0.021959  d :     0.099625
      dxz     :     0.013244
      dyz     :     0.023485
      dx2y2   :     0.018366
      dxy     :     0.022570
 93 H s       :     0.598076  s :     0.598076
      pz      :     0.183031  p :     0.420503
      px      :     0.112334
      py      :     0.125137
      dz2     :     0.026365  d :     0.098061
      dxz     :     0.029711
      dyz     :     0.030622
      dx2y2   :     0.004937
      dxy     :     0.006428
 94 O s       :     3.236416  s :     3.236416
      pz      :     1.447523  p :     4.513387
      px      :     1.526314
      py      :     1.539550
      dz2     :     0.005982  d :     0.079221
      dxz     :     0.024556
      dyz     :     0.021564
      dx2y2   :     0.015656
      dxy     :     0.011463
      f0      :     0.002160  f :     0.015887
      f+1     :     0.002153
      f-1     :     0.001525
      f+2     :     0.003508
      f-2     :     0.003066
      f+3     :     0.002416
      f-3     :     0.001060
 95 H s       :     0.594028  s :     0.594028
      pz      :     0.124061  p :     0.325323
      px      :     0.112573
      py      :     0.088689
      dz2     :     0.023099  d :     0.082946
      dxz     :     0.021146
      dyz     :     0.017324
      dx2y2   :     0.010013
      dxy     :     0.011364
 96 H s       :     0.626560  s :     0.626560
      pz      :     0.121631  p :     0.404170
      px      :     0.109654
      py      :     0.172885
      dz2     :     0.018916  d :     0.096208
      dxz     :     0.010265
      dyz     :     0.023156
      dx2y2   :     0.022242
      dxy     :     0.021629
 97 O s       :     3.216885  s :     3.216885
      pz      :     1.579754  p :     4.476574
      px      :     1.337005
      py      :     1.559815
      dz2     :     0.009200  d :     0.083008
      dxz     :     0.030250
      dyz     :     0.006010
      dx2y2   :     0.013451
      dxy     :     0.024097
      f0      :     0.002181  f :     0.018804
      f+1     :     0.002092
      f-1     :     0.000845
      f+2     :     0.004143
      f-2     :     0.005019
      f+3     :     0.002951
      f-3     :     0.001572
 98 H s       :     0.614714  s :     0.614714
      pz      :     0.121933  p :     0.390722
      px      :     0.122280
      py      :     0.146509
      dz2     :     0.012686  d :     0.094310
      dxz     :     0.019015
      dyz     :     0.015338
      dx2y2   :     0.026659
      dxy     :     0.020611
 99 H s       :     0.613014  s :     0.613014
      pz      :     0.153016  p :     0.420907
      px      :     0.162662
      py      :     0.105229
      dz2     :     0.022183  d :     0.096499
      dxz     :     0.025821
      dyz     :     0.011164
      dx2y2   :     0.015097
      dxy     :     0.022233
100 O s       :     3.234573  s :     3.234573
      pz      :     1.564215  p :     4.466335
      px      :     1.514029
      py      :     1.388091
      dz2     :     0.017597  d :     0.099262
      dxz     :     0.027847
      dyz     :     0.011338
      dx2y2   :     0.032849
      dxy     :     0.009631
      f0      :     0.000789  f :     0.020334
      f+1     :     0.002402
      f-1     :     0.003355
      f+2     :     0.004596
      f-2     :     0.001617
      f+3     :     0.002146
      f-3     :     0.005429
101 H s       :     0.591545  s :     0.591545
      pz      :     0.134485  p :     0.430401
      px      :     0.209678
      py      :     0.086238
      dz2     :     0.021412  d :     0.091867
      dxz     :     0.025563
      dyz     :     0.008326
      dx2y2   :     0.019758
      dxy     :     0.016808
102 H s       :     0.605157  s :     0.605157
      pz      :     0.091781  p :     0.342885
      px      :     0.085220
      py      :     0.165883
      dz2     :     0.007898  d :     0.088358
      dxz     :     0.000407
      dyz     :     0.028319
      dx2y2   :     0.025505
      dxy     :     0.026229
103 O s       :     3.237047  s :     3.237047
      pz      :     1.360438  p :     4.487184
      px      :     1.524754
      py      :     1.601992
      dz2     :     0.012283  d :     0.078208
      dxz     :     0.034971
      dyz     :     0.016159
      dx2y2   :     0.002887
      dxy     :     0.011909
      f0      :     0.002177  f :     0.018446
      f+1     :     0.004506
      f-1     :     0.000803
      f+2     :     0.003689
      f-2     :     0.005021
      f+3     :     0.000420
      f-3     :     0.001830
104 H s       :     0.612850  s :     0.612850
      pz      :     0.107122  p :     0.348810
      px      :     0.135142
      py      :     0.106546
      dz2     :     0.021090  d :     0.091834
      dxz     :     0.023370
      dyz     :     0.015008
      dx2y2   :     0.015723
      dxy     :     0.016643
105 H s       :     0.619360  s :     0.619360
      pz      :     0.140464  p :     0.372990
      px      :     0.127265
      py      :     0.105262
      dz2     :     0.023779  d :     0.091370
      dxz     :     0.024805
      dyz     :     0.018746
      dx2y2   :     0.011242
      dxy     :     0.012799
106 O s       :     3.156152  s :     3.156152
      pz      :     1.347490  p :     4.394301
      px      :     1.440049
      py      :     1.606762
      dz2     :     0.024989  d :     0.094985
      dxz     :     0.032607
      dyz     :     0.016697
      dx2y2   :     0.016644
      dxy     :     0.004048
      f0      :     0.003003  f :     0.020090
      f+1     :     0.002940
      f-1     :     0.004472
      f+2     :     0.004188
      f-2     :     0.002282
      f+3     :     0.001652
      f-3     :     0.001553
107 H s       :     0.617836  s :     0.617836
      pz      :     0.152693  p :     0.381352
      px      :     0.093190
      py      :     0.135469
      dz2     :     0.032241  d :     0.102847
      dxz     :     0.026047
      dyz     :     0.029807
      dx2y2   :     0.008185
      dxy     :     0.006567
108 H s       :     0.624637  s :     0.624637
      pz      :     0.098705  p :     0.397834
      px      :     0.173049
      py      :     0.126080
      dz2     :     0.018617  d :     0.108518
      dxz     :     0.024894
      dyz     :     0.008488
      dx2y2   :     0.025727
      dxy     :     0.030792
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 
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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 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 
634 Q 
635 Q 
636 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      6.5736     6.0000    -0.5736     3.6179     3.6179     0.0000
  1 H      0.7196     1.0000     0.2804     0.9128     0.9128     0.0000
  2 H      0.8076     1.0000     0.1924     0.9616     0.9616     0.0000
  3 C      6.2717     6.0000    -0.2717     3.3880     3.3880     0.0000
  4 H      0.7937     1.0000     0.2063     0.9690     0.9690     0.0000
  5 H      0.8625     1.0000     0.1375     1.0209     1.0209     0.0000
  6 C      6.0272     6.0000    -0.0272     3.4570     3.4570     0.0000
  7 H      0.8884     1.0000     0.1116     1.0382     1.0382     0.0000
  8 H      0.8227     1.0000     0.1773     0.9589     0.9589     0.0000
  9 C      6.2442     6.0000    -0.2442     3.5310     3.5310     0.0000
 10 H      0.7449     1.0000     0.2551     0.8755     0.8755    -0.0000
 11 H      0.7853     1.0000     0.2147     0.9707     0.9707     0.0000
 12 O      8.6724     8.0000    -0.6724     2.0271     2.0271    -0.0000
 13 H      0.7356     1.0000     0.2644     0.9011     0.9011     0.0000
 14 O      8.4809     8.0000    -0.4809     1.7757     1.7757    -0.0000
 15 H      0.6246     1.0000     0.3754     0.8611     0.8611    -0.0000
 16 O      8.6022     8.0000    -0.6022     1.9498     1.9498    -0.0000
 17 H      0.7222     1.0000     0.2778     0.9686     0.9686    -0.0000
 18 H      0.6823     1.0000     0.3177     0.9263     0.9263    -0.0000
 19 O      8.4775     8.0000    -0.4775     1.9384     1.9384     0.0000
 20 H      0.8003     1.0000     0.1997     1.0168     1.0168     0.0000
 21 H      0.7176     1.0000     0.2824     0.9348     0.9348     0.0000
 22 O      8.5520     8.0000    -0.5520     2.0960     2.0960     0.0000
 23 H      0.7837     1.0000     0.2163     0.9920     0.9920     0.0000
 24 H      0.6994     1.0000     0.3006     0.9025     0.9025     0.0000
 25 O      8.6000     8.0000    -0.6000     2.0343     2.0343     0.0000
 26 H      0.7311     1.0000     0.2689     0.9256     0.9256     0.0000
 27 H      0.7239     1.0000     0.2761     0.9738     0.9738    -0.0000
 28 O      8.5299     8.0000    -0.5299     1.8728     1.8728    -0.0000
 29 H      0.7795     1.0000     0.2205     0.9954     0.9954     0.0000
 30 H      0.6889     1.0000     0.3111     0.9284     0.9284    -0.0000
 31 O      8.6266     8.0000    -0.6266     1.9048     1.9048    -0.0000
 32 H      0.6601     1.0000     0.3399     0.9035     0.9035     0.0000
 33 H      0.7004     1.0000     0.2996     0.9583     0.9583    -0.0000
 34 O      8.5613     8.0000    -0.5613     1.9212     1.9212     0.0000
 35 H      0.7070     1.0000     0.2930     0.9350     0.9350     0.0000
 36 H      0.6963     1.0000     0.3037     0.9441     0.9441    -0.0000
 37 O      8.6194     8.0000    -0.6194     1.9211     1.9211     0.0000
 38 H      0.7158     1.0000     0.2842     0.9422     0.9422    -0.0000
 39 H      0.6416     1.0000     0.3584     0.8941     0.8941     0.0000
 40 O      8.5563     8.0000    -0.5563     1.8848     1.8848     0.0000
 41 H      0.7035     1.0000     0.2965     0.9244     0.9244    -0.0000
 42 H      0.7475     1.0000     0.2525     0.9733     0.9733     0.0000
 43 O      8.6428     8.0000    -0.6428     1.7592     1.7592    -0.0000
 44 H      0.7446     1.0000     0.2554     0.9520     0.9520    -0.0000
 45 H      0.6348     1.0000     0.3652     0.8726     0.8726     0.0000
 46 O      8.5048     8.0000    -0.5048     1.9765     1.9765    -0.0000
 47 H      0.7285     1.0000     0.2715     0.9692     0.9692     0.0000
 48 H      0.7152     1.0000     0.2848     0.9376     0.9376    -0.0000
 49 O      8.6567     8.0000    -0.6567     1.9326     1.9326     0.0000
 50 H      0.6769     1.0000     0.3231     0.9217     0.9217    -0.0000
 51 H      0.6384     1.0000     0.3616     0.8855     0.8855     0.0000
 52 O      8.5887     8.0000    -0.5887     1.8946     1.8946     0.0000
 53 H      0.6864     1.0000     0.3136     0.9278     0.9278     0.0000
 54 H      0.7425     1.0000     0.2575     0.9634     0.9634    -0.0000
 55 O      8.5172     8.0000    -0.5172     1.8032     1.8032     0.0000
 56 H      0.8072     1.0000     0.1928     1.0140     1.0140     0.0000
 57 H      0.7045     1.0000     0.2955     0.9606     0.9606     0.0000
 58 O      8.5398     8.0000    -0.5398     1.9504     1.9504    -0.0000
 59 H      0.7049     1.0000     0.2951     0.9660     0.9660    -0.0000
 60 H      0.7366     1.0000     0.2634     0.9696     0.9696     0.0000
 61 O      8.4687     8.0000    -0.4687     2.0121     2.0121    -0.0000
 62 H      0.7302     1.0000     0.2698     0.9542     0.9542    -0.0000
 63 H      0.7685     1.0000     0.2315     0.9911     0.9911    -0.0000
 64 O      8.6011     8.0000    -0.6011     1.9431     1.9431     0.0000
 65 H      0.6681     1.0000     0.3319     0.9030     0.9030    -0.0000
 66 H      0.6890     1.0000     0.3110     0.9283     0.9283    -0.0000
 67 O      8.5703     8.0000    -0.5703     1.8409     1.8409     0.0000
 68 H      0.6765     1.0000     0.3235     0.9294     0.9294     0.0000
 69 H      0.7394     1.0000     0.2606     0.9579     0.9579     0.0000
 70 O      8.6523     8.0000    -0.6523     1.7693     1.7693    -0.0000
 71 H      0.6518     1.0000     0.3482     0.8766     0.8766    -0.0000
 72 H      0.7242     1.0000     0.2758     1.0127     1.0127    -0.0000
 73 O      8.5601     8.0000    -0.5601     1.9603     1.9603     0.0000
 74 H      0.7035     1.0000     0.2965     0.9431     0.9431     0.0000
 75 H      0.7138     1.0000     0.2862     0.9476     0.9476     0.0000
 76 O      8.5637     8.0000    -0.5637     1.8166     1.8166    -0.0000
 77 H      0.7321     1.0000     0.2679     0.9416     0.9416    -0.0000
 78 H      0.6985     1.0000     0.3015     0.9448     0.9448    -0.0000
 79 O      8.5364     8.0000    -0.5364     1.9184     1.9184    -0.0000
 80 H      0.7585     1.0000     0.2415     1.0166     1.0166    -0.0000
 81 H      0.7229     1.0000     0.2771     1.0017     1.0017    -0.0000
 82 O      8.5428     8.0000    -0.5428     1.8229     1.8229     0.0000
 83 H      0.6884     1.0000     0.3116     0.9290     0.9290    -0.0000
 84 H      0.8030     1.0000     0.1970     0.9968     0.9968     0.0000
 85 O      8.6694     8.0000    -0.6694     1.8191     1.8191     0.0000
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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
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 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 ) :   1.1309 B(  0-C ,  2-H ) :   1.0219 B(  0-C ,  3-C ) :   0.4783 
B(  0-C , 14-O ) :   0.6925 B(  0-C , 37-O ) :   0.1195 B(  3-C ,  4-H ) :   1.0100 
B(  3-C ,  5-H ) :   1.0255 B(  3-C ,  6-C ) :   0.7976 B(  3-C ,  9-C ) :   0.1170 
B(  6-C ,  7-H ) :   1.0805 B(  6-C ,  8-H ) :   0.9878 B(  6-C ,  9-C ) :   0.6775 
B(  9-C , 10-H ) :   0.8951 B(  9-C , 11-H ) :   1.0475 B(  9-C , 12-O ) :   0.8136 
B(  9-C , 49-O ) :  -0.1249 B( 12-O , 13-H ) :   0.9887 B( 12-O , 49-O ) :   0.2032 
B( 13-H , 49-O ) :  -0.1075 B( 14-O , 15-H ) :   0.8466 B( 16-O , 17-H ) :   0.9044 
B( 16-O , 18-H ) :   0.8864 B( 19-O , 20-H ) :   0.9698 B( 19-O , 21-H ) :   0.9281 
B( 22-O , 23-H ) :   0.9678 B( 22-O , 24-H ) :   0.9255 B( 25-O , 26-H ) :   0.9588 
B( 25-O , 27-H ) :   0.9178 B( 28-O , 29-H ) :   0.9559 B( 28-O , 30-H ) :   0.8648 
B( 31-O , 32-H ) :   0.8172 B( 31-O , 33-H ) :   0.9051 B( 34-O , 35-H ) :   0.8928 
B( 34-O , 36-H ) :   0.9416 B( 37-O , 38-H ) :   0.9297 B( 37-O , 39-H ) :   0.9089 
B( 40-O , 41-H ) :   0.8772 B( 40-O , 42-H ) :   0.9568 B( 43-O , 44-H ) :   0.9168 
B( 43-O , 45-H ) :   0.8233 B( 46-O , 47-H ) :   0.9495 B( 46-O , 48-H ) :   0.9264 
B( 49-O , 50-H ) :   0.9193 B( 49-O , 51-H ) :   0.8577 B( 52-O , 53-H ) :   0.9244 
B( 52-O , 54-H ) :   0.8972 B( 55-O , 56-H ) :   0.9693 B( 55-O , 57-H ) :   0.8572 
B( 58-O , 59-H ) :   0.9402 B( 58-O , 60-H ) :   0.9541 B( 61-O , 62-H ) :   0.9453 
B( 61-O , 63-H ) :   0.9723 B( 64-O , 65-H ) :   0.9151 B( 64-O , 66-H ) :   0.9103 
B( 67-O , 68-H ) :   0.9142 B( 67-O , 69-H ) :   0.9116 B( 70-O , 71-H ) :   0.8598 
B( 70-O , 72-H ) :   0.9091 B( 73-O , 74-H ) :   0.9379 B( 73-O , 75-H ) :   0.9461 
B( 76-O , 77-H ) :   0.8974 B( 76-O , 78-H ) :   0.9293 B( 79-O , 80-H ) :   0.9643 
B( 79-O , 81-H ) :   0.9390 B( 82-O , 83-H ) :   0.8834 B( 82-O , 84-H ) :   0.9293 
B( 85-O , 86-H ) :   0.8599 B( 85-O , 87-H ) :   0.9353 B( 88-O , 89-H ) :   0.9215 
B( 88-O , 90-H ) :   0.9243 B( 91-O , 92-H ) :   0.8980 B( 91-O , 93-H ) :   0.8963 
B( 94-O , 95-H ) :   0.8771 B( 94-O , 96-H ) :   0.8875 B( 97-O , 98-H ) :   0.9163 
B( 97-O , 99-H ) :   0.9175 B(100-O ,101-H ) :   0.8597 B(100-O ,102-H ) :   0.8999 
B(103-O ,104-H ) :   0.9437 B(103-O ,105-H ) :   0.9274 B(106-O ,107-H ) :   0.8944 
B(106-O ,108-H ) :   0.9493 

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

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

Total SCF time: 0 days 0 hours 10 min 30 sec 

Total time                  ....     630.953 sec
Sum of individual times     ....     612.378 sec  ( 97.1%)

Fock matrix formation       ....     543.777 sec  ( 86.2%)
  Split-RI-J                ....      44.834 sec  (  8.2% of F)
  Chain of spheres X        ....     461.020 sec  ( 84.8% of F)
  XC integration            ....      30.457 sec  (  5.6% of F)
    Basis function eval.    ....       5.431 sec  ( 17.8% of XC)
    Density eval.           ....      12.965 sec  ( 42.6% of XC)
    XC-Functional eval.     ....       0.268 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.053 sec  ( 26.4% of XC)
Diagonalization             ....      11.275 sec  (  1.8%)
Density matrix formation    ....       1.898 sec  (  0.3%)
Population analysis         ....       3.785 sec  (  0.6%)
Initial guess               ....       5.990 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.201 sec  (  1.9%)
SOSCF solution              ....       9.795 sec  (  1.6%)
Grid generation             ....      23.656 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 1156.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2849.141472377991
-------------------------   --------------------



           ************************************************************
           *        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                  ...  637
Basis set dimensions             ... 2710
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 25.4 sec)
RI-J gradient            (SHARK) ... done ( 11.1 sec)
COSX-gradient                    ... done (135.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1584 FIXED CARTESIAN COORDINATES
   1   C   :    0.041021579    0.049770576    0.001999373
   2   H   :    0.001022104    0.033036406    0.031257866
   3   H   :   -0.015393822   -0.030425735    0.018535982
   4   C   :   -0.013061201   -0.052321992   -0.017530562
   5   H   :    0.013784655    0.000958369   -0.000604859
   6   H   :    0.009242781    0.011713607   -0.012744702
   7   C   :   -0.044208274    0.044748259    0.006014652
   8   H   :   -0.000399884   -0.026378714   -0.028287045
   9   H   :    0.000615339   -0.004561061   -0.003965719
  10   C   :    0.025928054   -0.009426374    0.016970429
  11   H   :    0.007709610   -0.001501189   -0.009453091
  12   H   :    0.005849335    0.007102934    0.005135488
  13   O   :   -0.052475691   -0.009610622   -0.005880002
  14   H   :    0.024907603    0.015609729    0.024769030
  15   O   :    0.007750533   -0.038718565   -0.057268166
  16   H   :   -0.007714372    0.023505895    0.038937757
  17   O   :   -0.019013585    0.014172191    0.018480117
  18   H   :   -0.006173381    0.018373255    0.000289971
  19   H   :    0.017557663   -0.037232078   -0.024260617
  20   O   :   -0.006499694    0.002719857   -0.000189161
  21   H   :   -0.005852033   -0.001627202    0.003539189
  22   H   :    0.016077466   -0.002162101   -0.002990108
  23   O   :    0.027389173    0.042416937   -0.009546627
  24   H   :   -0.030923005   -0.040707312    0.002749350
  25   H   :    0.006901125    0.002946686    0.000600135
  26   O   :   -0.001379226    0.032517417    0.000134968
  27   H   :    0.012575192   -0.028856767   -0.018783942
  28   H   :   -0.006835001   -0.010109714    0.016346634
  29   O   :   -0.008714711    0.004818134    0.012249243
  30   H   :    0.008979168   -0.007721050   -0.011545248
  31   H   :    0.009662885    0.006540035    0.000901177
  32   O   :    0.008855263    0.003005955   -0.005609169
  33   H   :   -0.020930715   -0.001891472   -0.004341993
  34   H   :    0.019550390   -0.002058992    0.010825331
  35   O   :   -0.001881148    0.013210961    0.004619003
  36   H   :    0.005128878   -0.009554299   -0.005309832
  37   H   :   -0.001602698   -0.001264077    0.007277246
  38   O   :    0.004807544   -0.014876757    0.015944989
  39   H   :    0.000247620    0.013279964   -0.009728670
  40   H   :   -0.018145263   -0.000876370    0.006241629
  41   O   :    0.010385487    0.025193281    0.016504061
  42   H   :   -0.007450868   -0.012463018   -0.006448161
  43   H   :   -0.004317336   -0.019930814   -0.015532791
  44   O   :   -0.035550639   -0.043526894    0.018420611
  45   H   :    0.026452604   -0.001510524   -0.004383888
  46   H   :    0.003385682    0.049506539   -0.005920821
  47   O   :    0.024574001   -0.009415697   -0.027403176
  48   H   :   -0.015079981   -0.002145800    0.015944626
  49   H   :   -0.032648698    0.008378614    0.003259366
  50   O   :   -0.012799368    0.007491232    0.000369658
  51   H   :   -0.007836258   -0.001139696    0.006518077
  52   H   :    0.024481420   -0.004257761   -0.014265936
  53   O   :    0.009724266    0.008200021   -0.012008618
  54   H   :   -0.004997034    0.001102698   -0.003210102
  55   H   :   -0.005953118   -0.005641766    0.006525232
  56   O   :    0.009296702    0.019558059   -0.020058864
  57   H   :   -0.012164266   -0.007642691    0.011469256
  58   H   :    0.013210212   -0.016231756    0.002395288
  59   O   :    0.003539902    0.000860882    0.016846210
  60   H   :   -0.002032628   -0.003929334   -0.003211644
  61   H   :   -0.006068291    0.010111227   -0.013154187
  62   O   :    0.002826216    0.008368372   -0.006560953
  63   H   :   -0.003437168   -0.011769450   -0.005938197
  64   H   :   -0.001472204   -0.002382043    0.005519319
  65   O   :   -0.004088344    0.017507245    0.039814317
  66   H   :    0.002909489    0.024931092   -0.022708646
  67   H   :    0.001546460   -0.018136667   -0.012439170
  68   O   :   -0.023298765    0.018487650    0.005440812
  69   H   :    0.004221211   -0.006251880    0.003387976
  70   H   :    0.012017430   -0.018372332   -0.018083673
  71   O   :   -0.023639179    0.001682624    0.034590327
  72   H   :    0.000434089    0.012540226    0.014170864
  73   H   :    0.022021592   -0.001768751   -0.033461559
  74   O   :   -0.006561396    0.001159791   -0.006881299
  75   H   :    0.010604392   -0.014832392    0.014244410
  76   H   :    0.001220681    0.008423768    0.008588094
  77   O   :    0.023456586   -0.018910406    0.019298346
  78   H   :   -0.022881327    0.027376832   -0.003401325
  79   H   :    0.005713892   -0.004391671   -0.007082309
  80   O   :    0.000363028   -0.006335074   -0.003397549
  81   H   :    0.005466139   -0.005473000   -0.000790084
  82   H   :   -0.005785501    0.007231354    0.014089688
  83   O   :   -0.081852252    0.011587996   -0.024913806
  84   H   :    0.001498837    0.003210569    0.007200869
  85   H   :    0.081841064   -0.016627981    0.015761398
  86   O   :    0.002078840   -0.001921544    0.030798120
  87   H   :   -0.015439873   -0.008858378   -0.025286160
  88   H   :    0.006872532    0.006071841    0.009525929
  89   O   :    0.016651176   -0.002622395    0.000532348
  90   H   :   -0.000072739    0.008463246   -0.007610899
  91   H   :   -0.007362801   -0.001802849   -0.000359895
  92   O   :    0.008559005    0.005910904    0.002421251
  93   H   :   -0.001654902    0.005974278   -0.012846010
  94   H   :   -0.003609606   -0.002602996   -0.000326606
  95   O   :    0.026483797   -0.006182781   -0.018756639
  96   H   :   -0.022729960   -0.002562698    0.021708688
  97   H   :    0.007850959    0.000741955   -0.004706177
  98   O   :   -0.003128537   -0.017217734    0.006130320
  99   H   :   -0.000800069    0.006561303   -0.008540997
 100   H   :    0.000536672    0.006554107   -0.007069378
 101   O   :    0.013957097   -0.039934757   -0.016687161
 102   H   :   -0.013537193    0.005862424    0.013072137
 103   H   :   -0.006379298    0.018658056    0.004006574
 104   O   :    0.027966231   -0.003567470    0.014798909
 105   H   :   -0.020424557   -0.007015861    0.004150324
 106   H   :   -0.014188702    0.009528295   -0.017633197
 107   O   :    0.022018925   -0.010536154   -0.007427837
 108   H   :    0.003898494    0.010496960   -0.020422493
 109   H   :   -0.042620490    0.005666106    0.014880724
 110   Q   :    0.005326987   -0.020047183    0.269112538
 111   Q   :   -0.218875618    0.053645089   -0.154249548
 112   Q   :    0.216003012   -0.052037754   -0.129784722
 113   Q   :   -0.012043757    0.176091324   -0.201430964
 114   Q   :    0.011434967    0.010466643    0.254281247
 115   Q   :   -0.001036027   -0.196903976   -0.056164285
 116   Q   :    0.128669640    0.141370913    0.234805324
 117   Q   :   -0.231442860   -0.145006125    0.006221491
 118   Q   :    0.105162567    0.009294000   -0.229236362
 119   Q   :    0.189763550   -0.258826858    0.046936239
 120   Q   :   -0.088960103    0.049444100   -0.280132206
 121   Q   :   -0.103865456    0.204713398    0.227701049
 122   Q   :   -0.242456228   -0.057944993   -0.134984513
 123   Q   :    0.265393155   -0.117343561   -0.053411908
 124   Q   :   -0.021159080    0.169245490    0.186114964
 125   Q   :    0.047181769   -0.255004714   -0.032533571
 126   Q   :    0.164046450    0.196431294    0.030128780
 127   Q   :   -0.203283076    0.045325109    0.000637039
 128   Q   :    0.241514263   -0.044758714    0.066029576
 129   Q   :   -0.224535091    0.033512788    0.150626626
 130   Q   :   -0.018467838    0.016556089   -0.216550991
 131   Q   :    0.278709109    0.000695974   -0.063297888
 132   Q   :   -0.114017481   -0.222514677    0.112357030
 133   Q   :   -0.155255237    0.219767476   -0.048098289
 134   Q   :   -0.124941772   -0.249292130    0.101919755
 135   Q   :    0.220937819   -0.002839972   -0.150335380
 136   Q   :   -0.101734843    0.240268764    0.059467031
 137   Q   :   -0.047694061    0.185968454    0.139257000
 138   Q   :   -0.151479560   -0.159806212   -0.166146426
 139   Q   :    0.197462589   -0.030741108    0.024665449
 140   Q   :   -0.153078210   -0.209027346    0.142222085
 141   Q   :   -0.143363348    0.169741872   -0.190920590
 142   Q   :    0.296300642    0.040359823    0.033742484
 143   Q   :   -0.033860297    0.007068085   -0.244453157
 144   Q   :    0.243121262    0.032085090    0.160064937
 145   Q   :   -0.205489704   -0.050238812    0.091786467
 146   Q   :   -0.241508601    0.142693951   -0.096683897
 147   Q   :   -0.014216494   -0.221571395    0.185793364
 148   Q   :    0.250905729    0.078789440   -0.080848908
 149   Q   :    0.218741360   -0.193223016    0.041569648
 150   Q   :    0.044093809    0.229892872   -0.088185188
 151   Q   :   -0.264687052   -0.043198963    0.063747110
 152   Q   :   -0.203456809    0.063458247   -0.176956860
 153   Q   :    0.198945105    0.192188560    0.119159625
 154   Q   :    0.002876933   -0.249376631    0.058368151
 155   Q   :   -0.291258980    0.020429993   -0.107721704
 156   Q   :    0.140799080   -0.248776436    0.059525579
 157   Q   :    0.153972652    0.241658686    0.052825787
 158   Q   :    0.038186968    0.134267829   -0.240672128
 159   Q   :   -0.147776108    0.111018062    0.240593653
 160   Q   :    0.106311746   -0.253251476   -0.001753333
 161   Q   :   -0.165197022    0.098234996    0.158827713
 162   Q   :    0.070215423   -0.282036430   -0.019818778
 163   Q   :    0.099106622    0.184756956   -0.155628449
 164   Q   :   -0.164073495    0.056109951   -0.219198696
 165   Q   :   -0.137728204   -0.067713181    0.251976386
 166   Q   :    0.293751257    0.011094045   -0.036117919
 167   Q   :   -0.102940308    0.198415504    0.167535460
 168   Q   :    0.273218972   -0.089507464   -0.010376727
 169   Q   :   -0.167374543   -0.104492044   -0.157650576
 170   Q   :   -0.296032450    0.004337999   -0.016598085
 171   Q   :    0.138303124   -0.061423546    0.244747636
 172   Q   :    0.154455991    0.048931356   -0.230186939
 173   Q   :    0.081929905   -0.230433299   -0.071558888
 174   Q   :   -0.206867811    0.076165460    0.163149438
 175   Q   :    0.116087909    0.167627546   -0.086401517
 176   Q   :   -0.012492133    0.175826000   -0.224359145
 177   Q   :   -0.088021094   -0.236084267    0.019941943
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 457   Q   :   -0.043415908   -0.009856397    0.364453411
 458   Q   :    0.246132080    0.161555774   -0.133848865
 459   Q   :   -0.157474323   -0.203647689   -0.170841826
 460   Q   :   -0.087945364    0.044938788    0.307336488
 461   Q   :   -0.172339677   -0.008723673    0.191485005
 462   Q   :    0.273699424   -0.039720582    0.023811490
 463   Q   :   -0.101161134    0.051429434   -0.213053308
 464   Q   :   -0.109753154   -0.189149737    0.193962648
 465   Q   :    0.153558117   -0.061387059   -0.234486399
 466   Q   :   -0.038564568    0.243361830    0.033173566
 467   Q   :    0.006436388    0.161000127   -0.206931524
 468   Q   :   -0.182619716   -0.182609261    0.068970638
 469   Q   :    0.177056294    0.009719384    0.126421999
 470   Q   :    0.097331159   -0.197273807   -0.150441814
 471   Q   :    0.113541596    0.269612352   -0.001109404
 472   Q   :   -0.212712419   -0.065391022    0.157334958
 473   Q   :   -0.129709949    0.258759400   -0.004638645
 474   Q   :    0.093780712   -0.138416601    0.192447316
 475   Q   :    0.027950219   -0.118076067   -0.190456158
 476   Q   :   -0.054456876    0.217219530   -0.142543675
 477   Q   :   -0.167294370   -0.114700927    0.187916126
 478   Q   :    0.225238754   -0.098980959   -0.043607612
 479   Q   :   -0.202901029   -0.167189846   -0.075997943
 480   Q   :    0.113440201    0.205190587   -0.144950374
 481   Q   :    0.086171174   -0.042690642    0.220929490
 482   Q   :   -0.274514003    0.108130525   -0.070812486
 483   Q   :    0.121421939    0.041084978    0.276356064
 484   Q   :    0.158988315   -0.136084436   -0.208849489
 485   Q   :   -0.098500169   -0.245968634   -0.089443644
 486   Q   :    0.212885930    0.118030877   -0.151192728
 487   Q   :   -0.113741783    0.120652606    0.243971871
 488   Q   :   -0.018857256   -0.283190852   -0.117314720
 489   Q   :    0.117965608    0.045513113    0.229416024
 490   Q   :   -0.094796444    0.230890425   -0.109428103
 491   Q   :   -0.277739437    0.030185803   -0.103549329
 492   Q   :    0.129634631   -0.286927362   -0.067047845
 493   Q   :    0.150800957    0.242838035    0.179847397
 494   Q   :   -0.270512964    0.076751568    0.104530603
 495   Q   :    0.059877809   -0.223312970   -0.148466786
 496   Q   :    0.208340075    0.145302594    0.043281490
 497   Q   :   -0.146462211    0.202322119   -0.175505332
 498   Q   :   -0.104092110   -0.246899373    0.011760440
 499   Q   :    0.244929857    0.053659764    0.158338087
 500   Q   :   -0.189248508   -0.086209724   -0.122989697
 501   Q   :    0.257082613   -0.070244830    0.008574381
 502   Q   :   -0.064136588    0.162667781    0.122225203
 503   Q   :    0.214624188    0.132098405   -0.063138275
 504   Q   :   -0.060977084   -0.137526159    0.259696291
 505   Q   :   -0.160568750    0.004479894   -0.189166445
 506   Q   :    0.173085556   -0.019525966   -0.224982009
 507   Q   :   -0.195712899    0.169617113    0.043465758
 508   Q   :    0.016250803   -0.156490356    0.176470834
 509   Q   :   -0.065324627   -0.046541985   -0.276666650
 510   Q   :   -0.190164581   -0.028554872    0.225979087
 511   Q   :    0.269769789    0.084253506    0.048703088
 512   Q   :   -0.167764380   -0.228939421    0.058087667
 513   Q   :    0.146931991    0.147795532    0.197765666
 514   Q   :    0.018684776    0.092386462   -0.249419243
 515   Q   :   -0.108281711    0.109985243    0.192350634
 516   Q   :   -0.110185458   -0.058527776   -0.220176027
 517   Q   :    0.227870188   -0.048438452    0.028951562
 518   Q   :   -0.029789019   -0.111182181   -0.282221407
 519   Q   :   -0.233054474    0.129131075    0.137629113
 520   Q   :    0.259608341   -0.028332936    0.143459614
 521   Q   :    0.069055662   -0.158806042    0.216642781
 522   Q   :    0.069298164   -0.014751946   -0.243206475
 523   Q   :   -0.135761102    0.164238832    0.032036302
 524   Q   :    0.124835687   -0.262468649   -0.075785119
 525   Q   :   -0.177663444    0.037470871    0.180360365
 526   Q   :    0.055388631    0.212888049   -0.107192719
 527   Q   :    0.209371148   -0.055996273    0.127313830
 528   Q   :   -0.158248513   -0.181564274   -0.115742416
 529   Q   :   -0.059701459    0.226729643   -0.014059816
 530   Q   :   -0.080620297   -0.250118333    0.085962683
 531   Q   :   -0.118489579    0.207312360    0.000950389
 532   Q   :    0.182176288    0.031084537   -0.080479620
 533   Q   :   -0.120378563   -0.227878266   -0.012677391
 534   Q   :    0.283486249    0.061867861    0.011551724
 535   Q   :   -0.155888388    0.168225069   -0.008768317
 536   Q   :    0.098137319   -0.232314311   -0.082870070
 537   Q   :    0.215924038    0.228611428    0.099837189
 538   Q   :   -0.307290045    0.010226821   -0.010289119
 539   Q   :   -0.218410138    0.064844613   -0.186863995
 540   Q   :   -0.044728378   -0.084511108    0.281208823
 541   Q   :    0.273134357    0.010671150   -0.100261864
 542   Q   :   -0.066393757    0.262721566    0.104486647
 543   Q   :    0.220120400   -0.073230042   -0.189924637
 544   Q   :   -0.155302075   -0.188702586    0.077115904
 545   Q   :   -0.039875108   -0.260102657   -0.100836367
 546   Q   :    0.088640637    0.055819879    0.261906913
 547   Q   :   -0.052928520    0.213069360   -0.150156647
 548   Q   :    0.011503333    0.253909003   -0.031291098
 549   Q   :   -0.034850384   -0.203076707   -0.179201489
 550   Q   :    0.031998829   -0.051876281    0.216237376
 551   Q   :   -0.268406871    0.081473053   -0.093525092
 552   Q   :    0.227171546    0.068279212   -0.165404871
 553   Q   :    0.053128508   -0.139114138    0.269268524
 554   Q   :   -0.089169121   -0.227114172   -0.214882536
 555   Q   :    0.265711018   -0.024242966    0.140576473
 556   Q   :   -0.179340190    0.253443706    0.075687344
 557   Q   :   -0.152623482    0.246255894   -0.081175229
 558   Q   :    0.088116801   -0.221599155   -0.193366261
 559   Q   :    0.052689101   -0.027287909    0.270984041
 560   Q   :    0.204190955    0.016299082    0.226107035
 561   Q   :   -0.145676682   -0.263539373   -0.032210825
 562   Q   :   -0.060931010    0.236811040   -0.200821091
 563   Q   :    0.140215637    0.227630235    0.144567748
 564   Q   :   -0.277119750   -0.082850750    0.048912266
 565   Q   :    0.139205014   -0.142022204   -0.192119772
 566   Q   :   -0.002605254   -0.168100093   -0.236211273
 567   Q   :   -0.195047703    0.088766894    0.185205088
 568   Q   :    0.193855334    0.071780341    0.039220173
 569   Q   :   -0.076149586   -0.015263985   -0.281119708
 570   Q   :    0.204267830    0.186363885    0.091198775
 571   Q   :   -0.121936204   -0.169973514    0.191020689
 572   Q   :    0.044185932   -0.086253110   -0.237976299
 573   Q   :   -0.246362459    0.117456800    0.133907885
 574   Q   :    0.194965791   -0.029730702    0.107983154
 575   Q   :   -0.081370073    0.040079961    0.259475198
 576   Q   :   -0.021342044    0.172612013   -0.197893759
 577   Q   :    0.108047136   -0.215577917   -0.046618991
 578   Q   :   -0.058894410    0.196853343    0.129526810
 579   Q   :    0.259152962   -0.086047892   -0.093745222
 580   Q   :   -0.190676362   -0.115834842   -0.036984403
 581   Q   :    0.121595778    0.200753067   -0.173875287
 582   Q   :    0.078128959   -0.026400516    0.268237742
 583   Q   :   -0.183587374   -0.173385243   -0.095881547
 584   Q   :    0.255601136    0.101460019    0.052306104
 585   Q   :   -0.136156129   -0.151388732    0.207332559
 586   Q   :   -0.119686839    0.049890468   -0.263645153
 587   Q   :    0.051778217    0.235365432    0.156296932
 588   Q   :    0.067162237   -0.256038039    0.073306338
 589   Q   :   -0.112961204    0.025312050   -0.227330782
 590   Q   :    0.244732464   -0.102323686   -0.020685449
 591   Q   :   -0.079625333    0.186043485    0.164673261
 592   Q   :   -0.166943832   -0.079130098   -0.146150944
 593   Q   :    0.268460528    0.074652172    0.125363188
 594   Q   :   -0.008703897   -0.186421347   -0.232063948
 595   Q   :   -0.257296337    0.109708615    0.102797484
 596   Q   :    0.012749408    0.284588636   -0.043332807
 597   Q   :   -0.109397475   -0.183510929   -0.189908202
 598   Q   :    0.099131992   -0.096293487    0.223530605
 599   Q   :   -0.153315243    0.203391539    0.043162853
 600   Q   :   -0.051762279   -0.256830276   -0.129340021
 601   Q   :    0.200813318    0.050431686    0.084038855
 602   Q   :    0.076565706    0.259453909    0.078894621
 603   Q   :    0.123007220   -0.166882262   -0.222720429
 604   Q   :   -0.207798177   -0.095711177    0.138680896
 605   Q   :   -0.011734305   -0.117863460   -0.283996840
 606   Q   :   -0.150498189   -0.103005492    0.212968898
 607   Q   :    0.161466081    0.220055645    0.073180154
 608   Q   :   -0.236636256   -0.051991625   -0.108197238
 609   Q   :    0.153492823    0.237645045   -0.011802169
 610   Q   :    0.080381854   -0.179938806    0.114272268
 611   Q   :   -0.028785629    0.115533154   -0.254444371
 612   Q   :    0.160614283   -0.230073381    0.031330352
 613   Q   :   -0.140698721    0.109033665    0.225598116
 614   Q   :    0.012069686   -0.132448486    0.248238746
 615   Q   :    0.204240785    0.137860642   -0.075145159
 616   Q   :   -0.222455783   -0.006955222   -0.166968067
 617   Q   :   -0.089496164    0.246524713    0.101137899
 618   Q   :    0.209530246   -0.024846551   -0.214335543
 619   Q   :   -0.112243615   -0.217958024    0.114976368
 620   Q   :   -0.218617830    0.147599270    0.137252296
 621   Q   :    0.019696989    0.018018370   -0.317737028
 622   Q   :    0.199917656   -0.155636351    0.173712548
 623   Q   :   -0.111783261   -0.003630407   -0.254673922
 624   Q   :    0.203810301   -0.150422551    0.091616186
 625   Q   :   -0.091872460    0.151598429    0.160567187
 626   Q   :    0.166686627    0.201807855   -0.012181847
 627   Q   :    0.099201042   -0.262198248    0.040239409
 628   Q   :   -0.266701812    0.056918854   -0.015032936
 629   Q   :    0.033325661    0.061914557    0.240859900
 630   Q   :    0.192715073   -0.015983858   -0.168378625
 631   Q   :   -0.234771175   -0.037117106   -0.082270997
 632   Q   :    0.193857665   -0.154949518   -0.109718511
 633   Q   :   -0.282850689   -0.088130197    0.044215558
 634   Q   :    0.080529879    0.246092939    0.069124214
 635   Q   :    0.233037976   -0.078613943    0.118588094
 636   Q   :   -0.236712590   -0.083282406    0.055976648
 637   Q   :    0.010875010    0.153563573   -0.172724733

Difference to translation invariance:
           :    0.0004878735    0.0005158976   -0.0007390521

Difference to rotation invariance:
           :   -0.0295156919    0.0327038541    0.0058023474

Norm of the cartesian gradient     ...    6.3795083055
RMS gradient                       ...    0.1459341267
MAX gradient                       ...    0.3644534107

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

Total SCF gradient time            ...      212.829 sec

One electron gradient       ....      25.423 sec  ( 11.9%)
RI-J Coulomb gradient       ....      11.074 sec  (  5.2%)
COSX gradient               ....     135.207 sec  ( 63.5%)
XC gradient                 ....      16.093 sec  (  7.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 845.0 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                                         ... final071.orca.gbw
Electron density                                ... final071.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.911815, 20.534382 20.684972)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.27288      -0.66101       1.57293
Nuclear contribution   :     -6.68930      -4.44023     -20.33894
                        -----------------------------------------
Total Dipole Moment    :     -6.41642      -5.10124     -18.76601
                        -----------------------------------------
Magnitude (a.u.)       :     20.47819
Magnitude (Debye)      :     52.05143



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001838     0.001461     0.001181 
Rotational constants in MHz :    55.100021    43.791856    35.408570 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -8.686544   -15.780304    -9.740757 
x,y,z [Debye]:   -22.079440   -40.110345   -24.759038 

 

Timings for individual modules:

Sum of individual times         ...      865.390 sec (=  14.423 min)
GTO integral calculation        ...       13.196 sec (=   0.220 min)   1.5 %
SCF iterations                  ...      635.381 sec (=  10.590 min)  73.4 %
SCF Gradient evaluation         ...      216.813 sec (=   3.614 min)  25.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 33 seconds 431 msec
