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

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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 = final007.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  10.22  12.13  10.75  #1
| 28>   H  10.39  12.73  11.65  #2
| 29>   H  9.37  11.51  10.95  #3
| 30>   C  11.41  11.36  10.34  #4
| 31>   H  11.13  10.93  9.32  #5
| 32>   H  12.31  11.98  10.17  #6
| 33>   C  11.7  10.31  11.39  #7
| 34>   H  11.53  10.79  12.4  #8
| 35>   H  12.77  9.95  11.44  #9
| 36>   C  10.88  9.14  11.18  #10
| 37>   H  11.5  8.26  10.77  #11
| 38>   H  9.99  9.26  10.63  #12
| 39>   O  10.34  8.73  12.45  #13
| 40>   H  9.39  8.82  12.35  #14
| 41>   O  9.82  13.03  9.71  #15
| 42>   H  9  13.52  9.92  #16
| 43>   O  9.24  8.62  7.9  #17
| 44>   H  10.2  8.83  8.08  #18
| 45>   H  9.02  9.28  7.28  #19
| 46>   O  10.51  6.18  6.96  #20
| 47>   H  10.84  5.91  7.76  #21
| 48>   H  10.25  7.06  7.2  #22
| 49>   O  12.44  10.91  6.36  #23
| 50>   H  13.33  10.75  5.87  #24
| 51>   H  12.77  11.36  7.18  #25
| 52>   O  13.63  14.05  11.87  #26
| 53>   H  14.35  13.61  11.43  #27
| 54>   H  13.25  13.39  12.42  #28
| 55>   O  14.95  8.63  11.23  #29
| 56>   H  15.02  9.49  10.73  #30
| 57>   H  15.62  8.81  11.98  #31
| 58>   O  11.67  14.43  8.09  #32
| 59>   H  11.27  14.44  7.16  #33
| 60>   H  11  13.98  8.59  #34
| 61>   O  7.03  8.87  9.6  #35
| 62>   H  7.83  8.36  9.44  #36
| 63>   H  6.29  8.27  9.5  #37
| 64>   O  7.58  14.79  10.11  #38
| 65>   H  7.1  15.39  9.52  #39
| 66>   H  7.01  14.07  10.44  #40
| 67>   O  8.78  12.76  7.11  #41
| 68>   H  8.19  13.47  6.86  #42
| 69>   H  8.88  12.73  8.07  #43
| 70>   O  10.65  12.63  5.13  #44
| 71>   H  10.05  12.49  5.87  #45
| 72>   H  11.28  11.83  5.16  #46
| 73>   O  16.94  8.96  12.91  #47
| 74>   H  17.47  8.93  12.03  #48
| 75>   H  17.22  8.29  13.59  #49
| 76>   O  14.46  12  7.96  #50
| 77>   H  15  11.68  8.67  #51
| 78>   H  14.34  12.96  7.94  #52
| 79>   O  14.28  7.03  8.78  #53
| 80>   H  14.51  6.09  8.75  #54
| 81>   H  14.74  7.4  9.56  #55
| 82>   O  10.91  6.03  14.07  #56
| 83>   H  10.34  6.72  13.74  #57
| 84>   H  11.02  6.25  14.97  #58
| 85>   O  8.26  12.36  13.32  #59
| 86>   H  8.37  11.42  13.17  #60
| 87>   H  8.14  12.39  14.31  #61
| 88>   O  9.18  16.17  12.44  #62
| 89>   H  8.53  16.28  13.2  #63
| 90>   H  8.56  15.7  11.91  #64
| 91>   O  8.05  7.04  13.81  #65
| 92>   H  8.27  6.8  14.73  #66
| 93>   H  7.54  7.9  13.89  #67
| 94>   O  11.63  5.49  9.71  #68
| 95>   H  10.85  6.04  9.96  #69
| 96>   H  12.43  5.97  9.89  #70
| 97>   O  16.1  10.82  9.77  #71
| 98>   H  16.12  11.63  10.34  #72
| 99>   H  16.93  10.75  9.25  #73
|100>   O  16.18  13.1  11.43  #74
|101>   H  17.03  12.88  11.93  #75
|102>   H  16.49  13.78  10.76  #76
|103>   O  12.53  16.42  10.61  #77
|104>   H  11.9  16.45  9.88  #78
|105>   H  12.67  15.53  10.82  #79
|106>   O  11.41  17.3  8.29  #80
|107>   H  11.83  18.1  7.94  #81
|108>   H  11.35  16.67  7.56  #82
|109>   O  11.94  15.04  5.37  #83
|110>   H  11.77  14.13  5.2  #84
|111>   H  12.71  15.16  4.81  #85
|112>   O  6.93  6.83  5.91  #86
|113>   H  6.07  6.5  6.27  #87
|114>   H  7.38  7.46  6.45  #88
|115>   O  7.82  10.24  6.23  #89
|116>   H  7.66  10.22  5.29  #90
|117>   H  7.81  11.18  6.55  #91
|118>   O  7.83  9.58  12.37  #92
|119>   H  7.42  9.55  11.5  #93
|120>   H  7.09  9.52  12.96  #94
|121>   O  14.57  15.48  14.02  #95
|122>   H  14.32  15.09  13.18  #96
|123>   H  15.53  15.48  13.96  #97
|124>   O  6.24  12.58  11.47  #98
|125>   H  6.88  12.5  12.21  #99
|126>   H  6.64  12.06  10.72  #100
|127>   O  15.12  9.92  5.2  #101
|128>   H  15.83  10.42  4.73  #102
|129>   H  15.58  9.28  5.76  #103
|130>   O  13.69  6.95  13.31  #104
|131>   H  13.66  7.63  12.62  #105
|132>   H  12.76  6.73  13.45  #106
|133>   O  7.08  11.62  9.21  #107
|134>   H  7.06  10.6  9.18  #108
|135>   H  6.43  11.97  8.62  #109
|136>   O  11.4  9.67  14.7  #110
|137>   H  10.63  9.87  15.32  #111
|138>   H  11.06  9.04  14.04  #112
|139>   O  11.94  8.79  8.11  #113
|140>   H  12.55  8.08  8.35  #114
|141>   H  12.56  9.41  7.68  #115
|142>   O  12.34  12.36  13.96  #116
|143>   H  12.06  11.44  14.05  #117
|144>   H  11.53  12.81  14.17  #118
|145>   O  14.5  14.75  8.06  #119
|146>   H  15  14.77  8.87  #120
|147>   H  13.64  14.95  8.37  #121
|148>   O  11.88  8.42  4.89  #122
|149>   H  11.44  8.89  5.54  #123
|150>   H  11.37  7.61  4.9  #124
|151>   O  9.1  6.56  10.49  #125
|152>   H  8.61  7.23  10.98  #126
|153>   H  8.46  5.82  10.49  #127
|154>   Q  0.6645  9.47$  6.11$  16.81$
|155>   Q  0.6645  8$  5.48$  16.78$
|156>   Q  -1.3290  8.62$  6.06$  16.65$
|157>   Q  0.6645  1.26$  9.58$  9.85$
|158>   Q  0.6645  0.96$  8.27$  10.54$
|159>   Q  -1.3290  0.9$  9.1$  10.47$
|160>   Q  0.6645  7.89$  15.75$  2.7$
|161>   Q  0.6645  8.33$  14.2$  2.94$
|162>   Q  -1.3290  8.16$  15.04$  3.13$
|163>   Q  0.6645  12.89$  2.4$  15.48$
|164>   Q  0.6645  12.23$  2.59$  16.89$
|165>   Q  -1.3290  12.7$  2.15$  16.28$
|166>   Q  0.6645  12.91$  9.84$  0.95$
|167>   Q  0.6645  12.66$  10.04$  -0.53$
|168>   Q  -1.3290  13.1$  10.11$  0.19$
|169>   Q  0.6645  7.52$  1.49$  13.49$
|170>   Q  0.6645  6.87$  1.97$  14.72$
|171>   Q  -1.3290  7.08$  2.04$  13.9$
|172>   Q  0.6645  16.15$  2.3$  14.22$
|173>   Q  0.6645  14.85$  2.45$  13.43$
|174>   Q  -1.3290  15.67$  2.26$  13.54$
|175>   Q  0.6645  6.81$  5.42$  13.14$
|176>   Q  0.6645  6.1$  4.08$  13.74$
|177>   Q  -1.3290  6.17$  4.91$  13.46$
|178>   Q  0.6645  12.5$  1.01$  6.74$
|179>   Q  0.6645  13.23$  0.24$  7.76$
|180>   Q  -1.3290  12.59$  0.67$  7.5$
|181>   Q  0.6645  12.46$  16.79$  15.57$
|182>   Q  0.6645  13.5$  16.77$  14.47$
|183>   Q  -1.3290  12.97$  17.12$  15.01$
|184>   Q  0.6645  4.46$  9.68$  6.13$
|185>   Q  0.6645  5.78$  9.85$  6.92$
|186>   Q  -1.3290  4.91$  9.87$  6.81$
|187>   Q  0.6645  13.06$  20.34$  5.81$
|188>   Q  0.6645  13.62$  21.77$  5.15$
|189>   Q  -1.3290  13.53$  20.89$  5.29$
|190>   Q  0.6645  15.99$  14.8$  1.83$
|191>   Q  0.6645  15.02$  13.66$  2.14$
|192>   Q  -1.3290  15.54$  14.26$  2.37$
|193>   Q  0.6645  12.29$  1.53$  12.41$
|194>   Q  0.6645  12.65$  1.94$  10.96$
|195>   Q  -1.3290  12.83$  1.61$  11.74$
|196>   Q  0.6645  11.58$  2.61$  18.68$
|197>   Q  0.6645  10.75$  3.77$  19.02$
|198>   Q  -1.3290  11.27$  3.38$  18.54$
|199>   Q  0.6645  9.39$  21.35$  7.36$
|200>   Q  0.6645  10.7$  21.86$  7.95$
|201>   Q  -1.3290  9.86$  21.72$  7.94$
|202>   Q  0.6645  15.98$  8.73$  3.47$
|203>   Q  0.6645  16.1$  7.47$  2.46$
|204>   Q  -1.3290  15.73$  8.01$  3.03$
|205>   Q  0.6645  8.3$  6.28$  4.98$
|206>   Q  0.6645  9.46$  5.72$  4.06$
|207>   Q  -1.3290  8.78$  6.22$  4.25$
|208>   Q  0.6645  16.55$  11.64$  16.51$
|209>   Q  0.6645  15.44$  12.54$  16$
|210>   Q  -1.3290  16.22$  12.25$  16.03$
|211>   Q  0.6645  17.35$  19.98$  10.36$
|212>   Q  0.6645  17.82$  18.93$  9.32$
|213>   Q  -1.3290  17.9$  19.58$  9.86$
|214>   Q  0.6645  21.08$  11.06$  10.25$
|215>   Q  0.6645  20.44$  12.39$  10.03$
|216>   Q  -1.3290  20.45$  11.55$  10.1$
|217>   Q  0.6645  11.39$  18.39$  2.79$
|218>   Q  0.6645  11.41$  19.88$  3.31$
|219>   Q  -1.3290  11.71$  19.12$  3.13$
|220>   Q  0.6645  9.75$  18.06$  8.17$
|221>   Q  0.6645  8.76$  18.74$  9$
|222>   Q  -1.3290  9$  18.34$  8.31$
|223>   Q  0.6645  3.83$  10.35$  17.03$
|224>   Q  0.6645  2.85$  9.21$  17.36$
|225>   Q  -1.3290  3.06$  10.03$  17.17$
|226>   Q  0.6645  18$  3.5$  11.29$
|227>   Q  0.6645  17.36$  2.78$  12.49$
|228>   Q  -1.3290  17.97$  3.15$  12.04$
|229>   Q  0.6645  11.62$  20.61$  15.25$
|230>   Q  0.6645  10.19$  20.65$  14.66$
|231>   Q  -1.3290  10.87$  20.99$  15.03$
|232>   Q  0.6645  3.68$  7.29$  17.13$
|233>   Q  0.6645  3.47$  7.65$  18.53$
|234>   Q  -1.3290  3.21$  7.49$  17.75$
|235>   Q  0.6645  8.72$  20.39$  13.13$
|236>   Q  0.6645  9.51$  19.09$  13.38$
|237>   Q  -1.3290  8.88$  19.68$  13.52$
|238>   Q  0.6645  8.86$  16.38$  18.3$
|239>   Q  0.6645  8.07$  16.73$  17.02$
|240>   Q  -1.3290  8.77$  16.7$  17.51$
|241>   Q  0.6645  18.53$  6.52$  7.62$
|242>   Q  0.6645  17.56$  5.25$  7.56$
|243>   Q  -1.3290  17.85$  6.03$  7.78$
|244>   Q  0.6645  19.99$  8.81$  8.72$
|245>   Q  0.6645  20.27$  9.2$  7.13$
|246>   Q  -1.3290  20.34$  8.71$  7.89$
|247>   Q  0.6645  14.26$  7.54$  20.64$
|248>   Q  0.6645  13.68$  6.19$  19.79$
|249>   Q  -1.3290  13.67$  6.94$  20.33$
|250>   Q  0.6645  11.76$  5.55$  3.15$
|251>   Q  0.6645  11.81$  4.98$  4.57$
|252>   Q  -1.3290  11.43$  5.3$  3.89$
|253>   Q  0.6645  17.52$  3.69$  16.18$
|254>   Q  0.6645  17.4$  5.14$  15.91$
|255>   Q  -1.3290  17.72$  4.49$  16.29$
|256>   Q  0.6645  15.81$  17.98$  5.46$
|257>   Q  0.6645  16.6$  19.46$  5.53$
|258>   Q  -1.3290  16.35$  18.66$  5.23$
|259>   Q  0.6645  10.35$  4.11$  3.07$
|260>   Q  0.6645  10.17$  2.91$  2.2$
|261>   Q  -1.3290  9.89$  3.52$  2.67$
|262>   Q  0.6645  17.65$  15.68$  10.04$
|263>   Q  0.6645  18.05$  14.5$  9.11$
|264>   Q  -1.3290  17.56$  14.92$  9.63$
|265>   Q  0.6645  15.9$  6.25$  5.17$
|266>   Q  0.6645  16.78$  5.05$  5.49$
|267>   Q  -1.3290  16.26$  5.5$  5.04$
|268>   Q  0.6645  8.15$  8.63$  18.81$
|269>   Q  0.6645  7.7$  7.59$  17.73$
|270>   Q  -1.3290  7.69$  8.33$  18.17$
|271>   Q  0.6645  0.25$  17.02$  7.16$
|272>   Q  0.6645  1.48$  16.22$  7.57$
|273>   Q  -1.3290  0.99$  16.92$  7.5$
|274>   Q  0.6645  16.85$  9.85$  17.55$
|275>   Q  0.6645  18.35$  10.03$  17.64$
|276>   Q  -1.3290  17.58$  10.25$  17.43$
|277>   Q  0.6645  11.91$  5.34$  17.57$
|278>   Q  0.6645  12.15$  6.79$  17.21$
|279>   Q  -1.3290  11.75$  6.07$  17.17$
|280>   Q  0.6645  9.52$  8.82$  20.89$
|281>   Q  0.6645  8.38$  9.76$  20.87$
|282>   Q  -1.3290  8.97$  9.31$  20.51$
|283>   Q  0.6645  13.34$  20.13$  11.87$
|284>   Q  0.6645  14.13$  20.69$  13.01$
|285>   Q  -1.3290  14.03$  20.27$  12.31$
|286>   Q  0.6645  10.73$  14.93$  15.18$
|287>   Q  0.6645  10.01$  14.8$  13.93$
|288>   Q  -1.3290  10.42$  14.47$  14.58$
|289>   Q  0.6645  16.38$  2.23$  6.24$
|290>   Q  0.6645  15.89$  1.6$  4.89$
|291>   Q  -1.3290  16.07$  1.6$  5.73$
|292>   Q  0.6645  14.45$  6.75$  14.85$
|293>   Q  0.6645  14.16$  5.61$  15.78$
|294>   Q  -1.3290  14.53$  6.31$  15.58$
|295>   Q  0.6645  15.64$  0.79$  11.06$
|296>   Q  0.6645  15.44$  -0.59$  11.33$
|297>   Q  -1.3290  15.89$  0.03$  11.04$
|298>   Q  0.6645  19.78$  10.6$  14.53$
|299>   Q  0.6645  20.83$  11.02$  15.53$
|300>   Q  -1.3290  20.47$  10.48$  14.99$
|301>   Q  0.6645  7.1$  2.22$  7.43$
|302>   Q  0.6645  6.86$  2.14$  5.84$
|303>   Q  -1.3290  6.7$  2.35$  6.67$
|304>   Q  0.6645  8.85$  4.35$  20.06$
|305>   Q  0.6645  9.85$  5.4$  20.49$
|306>   Q  -1.3290  9.59$  4.63$  20.33$
|307>   Q  0.6645  0.8$  11.97$  15.09$
|308>   Q  0.6645  1.46$  11.27$  13.87$
|309>   Q  -1.3290  1.28$  11.94$  14.37$
|310>   Q  0.6645  16.99$  7.95$  6.84$
|311>   Q  0.6645  17.83$  9.24$  6.76$
|312>   Q  -1.3290  17.48$  8.54$  6.48$
|313>   Q  0.6645  19.11$  4.48$  14.92$
|314>   Q  0.6645  18.84$  4.01$  13.48$
|315>   Q  -1.3290  19.32$  4.23$  14.13$
|316>   Q  0.6645  16.58$  7.13$  15.51$
|317>   Q  0.6645  18.22$  7.4$  15.53$
|318>   Q  -1.3290  17.44$  7.1$  15.26$
|319>   Q  0.6645  4.25$  18.97$  3.54$
|320>   Q  0.6645  3.8$  17.91$  4.53$
|321>   Q  -1.3290  4.21$  18.19$  3.85$
|322>   Q  0.6645  16.04$  3.66$  8.27$
|323>   Q  0.6645  17.51$  3.08$  8.16$
|324>   Q  -1.3290  16.73$  3.33$  7.88$
|325>   Q  0.6645  12.74$  19.09$  9.94$
|326>   Q  0.6645  11.89$  18.58$  11.1$
|327>   Q  -1.3290  12.13$  19.13$  10.52$
|328>   Q  0.6645  10.53$  17.22$  12.55$
|329>   Q  0.6645  11.73$  17.4$  13.6$
|330>   Q  -1.3290  11.08$  17.66$  13.11$
|331>   Q  0.6645  5.07$  5.87$  10.08$
|332>   Q  0.6645  6.25$  4.97$  10.16$
|333>   Q  -1.3290  5.78$  5.53$  9.77$
|334>   Q  0.6645  9.59$  4.89$  13.3$
|335>   Q  0.6645  8.4$  3.83$  13.68$
|336>   Q  -1.3290  9.07$  4.14$  13.26$
|337>   Q  0.6645  12.5$  12.27$  1.61$
|338>   Q  0.6645  13.77$  11.97$  0.92$
|339>   Q  -1.3290  13.27$  12.44$  1.39$
|340>   Q  0.6645  7.5$  17.02$  7.98$
|341>   Q  0.6645  5.87$  17.02$  7.77$
|342>   Q  -1.3290  6.66$  16.71$  7.91$
|343>   Q  0.6645  9.45$  2.79$  4.48$
|344>   Q  0.6645  9.02$  2.45$  5.97$
|345>   Q  -1.3290  9.41$  2.32$  5.2$
|346>   Q  0.6645  7.48$  20.27$  16.42$
|347>   Q  0.6645  7.4$  19.8$  15.01$
|348>   Q  -1.3290  7.08$  19.92$  15.76$
|349>   Q  0.6645  6.28$  1.97$  11.58$
|350>   Q  0.6645  5.66$  0.71$  11.87$
|351>   Q  -1.3290  5.95$  1.27$  11.37$
|352>   Q  0.6645  13.87$  4.08$  19.4$
|353>   Q  0.6645  14.94$  5.09$  19.02$
|354>   Q  -1.3290  14.15$  4.78$  19.02$
|355>   Q  0.6645  7.09$  19.49$  10.63$
|356>   Q  0.6645  6.12$  18.96$  9.51$
|357>   Q  -1.3290  6.41$  19.11$  10.28$
|358>   Q  0.6645  12.7$  9.14$  3.46$
|359>   Q  0.6645  14.03$  8.56$  2.72$
|360>   Q  -1.3290  13.26$  8.95$  2.81$
|361>   Q  0.6645  7.78$  12.34$  3.62$
|362>   Q  0.6645  9.24$  12.64$  3.9$
|363>   Q  -1.3290  8.55$  12.56$  3.42$
|364>   Q  0.6645  19.26$  13.08$  14.36$
|365>   Q  0.6645  18.14$  12.59$  15.3$
|366>   Q  -1.3290  18.89$  12.96$  15.11$
|367>   Q  0.6645  12.84$  7.43$  1.82$
|368>   Q  0.6645  12.82$  6.46$  0.51$
|369>   Q  -1.3290  12.7$  6.71$  1.35$
|370>   Q  0.6645  12.54$  12.29$  19.02$
|371>   Q  0.6645  13.19$  12.79$  17.69$
|372>   Q  -1.3290  13.06$  12.78$  18.54$
|373>   Q  0.6645  3.05$  19.53$  12.84$
|374>   Q  0.6645  2.56$  20.34$  11.67$
|375>   Q  -1.3290  2.53$  20.03$  12.44$
|376>   Q  0.6645  4.27$  7.44$  12.09$
|377>   Q  0.6645  4.58$  6.02$  12.4$
|378>   Q  -1.3290  4.43$  6.65$  11.88$
|379>   Q  0.6645  4.4$  13.45$  14.8$
|380>   Q  0.6645  2.97$  12.86$  14.96$
|381>   Q  -1.3290  3.74$  13.11$  15.24$
|382>   Q  0.6645  8.91$  0.03$  11.71$
|383>   Q  0.6645  9.71$  0.68$  12.84$
|384>   Q  -1.3290  9.02$  0.38$  12.47$
|385>   Q  0.6645  12.41$  9.7$  16.52$
|386>   Q  0.6645  13.34$  9.16$  17.67$
|387>   Q  -1.3290  12.61$  9.41$  17.3$
|388>   Q  0.6645  3.14$  15.24$  15.65$
|389>   Q  0.6645  2.33$  16.28$  16.45$
|390>   Q  -1.3290  2.91$  16.01$  15.92$
|391>   Q  0.6645  5.29$  7.44$  20.4$
|392>   Q  0.6645  5.92$  8$  19.1$
|393>   Q  -1.3290  5.29$  7.79$  19.63$
|394>   Q  0.6645  5.71$  13.28$  2.6$
|395>   Q  0.6645  5.02$  12.19$  3.53$
|396>   Q  -1.3290  5.61$  12.79$  3.31$
|397>   Q  0.6645  9.67$  16.29$  4.26$
|398>   Q  0.6645  10.71$  16.86$  5.22$
|399>   Q  -1.3290  10.09$  16.91$  4.67$
|400>   Q  0.6645  3.61$  14.46$  7.86$
|401>   Q  0.6645  3.23$  15.41$  9.02$
|402>   Q  -1.3290  3.11$  15.02$  8.27$
|403>   Q  0.6645  4.9$  6.44$  3.89$
|404>   Q  0.6645  6.32$  7.08$  4.02$
|405>   Q  -1.3290  5.58$  6.87$  3.64$
|406>   Q  0.6645  5.08$  13.88$  12.68$
|407>   Q  0.6645  5.43$  15.08$  13.5$
|408>   Q  -1.3290  5.06$  14.36$  13.36$
|409>   Q  0.6645  20.02$  8.49$  16.08$
|410>   Q  0.6645  20.77$  7.34$  16.59$
|411>   Q  -1.3290  20.1$  7.8$  16.5$
|412>   Q  0.6645  5.05$  6.39$  15.33$
|413>   Q  0.6645  5.49$  7.76$  15.74$
|414>   Q  -1.3290  5.15$  7$  15.86$
|415>   Q  0.6645  16.65$  10.62$  2.35$
|416>   Q  0.6645  17.86$  10.91$  3.15$
|417>   Q  -1.3290  17.1$  10.6$  3.05$
|418>   Q  0.6645  5.54$  13.68$  6.83$
|419>   Q  0.6645  4.56$  12.54$  6.79$
|420>   Q  -1.3290  5.02$  13.13$  7.16$
|421>   Q  0.6645  7.7$  14.33$  18.92$
|422>   Q  0.6645  6.46$  14.82$  18.22$
|423>   Q  -1.3290  7.04$  14.22$  18.42$
|424>   Q  0.6645  4.95$  14.93$  4.61$
|425>   Q  0.6645  3.96$  15.74$  4.07$
|426>   Q  -1.3290  4.21$  15.28$  4.66$
|427>   Q  0.6645  14.51$  15.65$  3.18$
|428>   Q  0.6645  14.15$  17.18$  3.35$
|429>   Q  -1.3290  14.06$  16.35$  3.43$
|430>   Q  0.6645  9.75$  9.32$  2.39$
|431>   Q  0.6645  9.23$  7.91$  2.91$
|432>   Q  -1.3290  9.35$  8.56$  2.33$
|433>   Q  0.6645  1.99$  10.47$  5.82$
|434>   Q  0.6645  1.05$  9.8$  4.81$
|435>   Q  -1.3290  1.76$  9.86$  5.32$
|436>   Q  0.6645  16.68$  14.15$  16.33$
|437>   Q  0.6645  16.56$  14.97$  17.6$
|438>   Q  -1.3290  16.79$  14.84$  16.8$
|439>   Q  0.6645  13.9$  7.93$  5.47$
|440>   Q  0.6645  14.49$  7.46$  6.92$
|441>   Q  -1.3290  14.28$  7.42$  6.06$
|442>   Q  0.6645  19.81$  8.83$  11.29$
|443>   Q  0.6645  18.78$  7.83$  10.72$
|444>   Q  -1.3290  19.24$  8.54$  10.74$
|445>   Q  0.6645  3.45$  13.54$  4.97$
|446>   Q  0.6645  2.53$  12.35$  5.64$
|447>   Q  -1.3290  3.01$  12.77$  5.03$
|448>   Q  0.6645  15.89$  11.96$  6.35$
|449>   Q  0.6645  16.83$  12.8$  5.41$
|450>   Q  -1.3290  16.57$  12.37$  6.09$
|451>   Q  0.6645  6.66$  17$  15.05$
|452>   Q  0.6645  6.35$  17.03$  13.55$
|453>   Q  -1.3290  6.75$  16.74$  14.27$
|454>   Q  0.6645  8.31$  3.77$  11.45$
|455>   Q  0.6645  7.74$  3.54$  10.07$
|456>   Q  -1.3290  7.77$  3.9$  10.81$
|457>   Q  0.6645  3.81$  9.79$  8.8$
|458>   Q  0.6645  4.3$  10.73$  9.91$
|459>   Q  -1.3290  3.81$  10.13$  9.56$
|460>   Q  0.6645  3.67$  9.96$  11.97$
|461>   Q  0.6645  2.87$  9.68$  13.2$
|462>   Q  -1.3290  3.56$  9.65$  12.74$
|463>   Q  0.6645  8.67$  18.46$  18.18$
|464>   Q  0.6645  7.56$  19.14$  19.01$
|465>   Q  -1.3290  8.27$  19.12$  18.52$
|466>   Q  0.6645  18.85$  5.87$  11.3$
|467>   Q  0.6645  18.25$  6.06$  9.9$
|468>   Q  -1.3290  18.25$  6.08$  10.74$
|469>   Q  0.6645  4.5$  3.18$  16.83$
|470>   Q  0.6645  5.02$  4.58$  16.47$
|471>   Q  -1.3290  4.41$  3.98$  16.64$
|472>   Q  0.6645  17.19$  16.45$  7.56$
|473>   Q  0.6645  17.02$  17.69$  6.85$
|474>   Q  -1.3290  17.43$  17.16$  7.36$
|475>   Q  0.6645  7.04$  15.38$  6.57$
|476>   Q  0.6645  7.46$  14.87$  5.09$
|477>   Q  -1.3290  7.08$  14.83$  5.9$
|478>   Q  0.6645  13.7$  16.05$  19.13$
|479>   Q  0.6645  12.91$  14.77$  19.58$
|480>   Q  -1.3290  12.98$  15.57$  19.31$
|481>   Q  0.6645  16.48$  5.77$  11.41$
|482>   Q  0.6645  15.06$  6.08$  12.22$
|483>   Q  -1.3290  15.66$  5.67$  11.74$
|484>   Q  0.6645  15.62$  14.94$  19.98$
|485>   Q  0.6645  14.84$  14.16$  18.89$
|486>   Q  -1.3290  15.53$  14.5$  19.24$
|487>   Q  0.6645  5.19$  9.36$  14.21$
|488>   Q  0.6645  6.25$  9.86$  15.31$
|489>   Q  -1.3290  5.91$  9.3$  14.7$
|490>   Q  0.6645  15.14$  7.75$  17.55$
|491>   Q  0.6645  15.49$  8.33$  19.02$
|492>   Q  -1.3290  15.32$  8.36$  18.14$
|493>   Q  0.6645  0.81$  9.31$  12.34$
|494>   Q  0.6645  0.12$  9.8$  13.75$
|495>   Q  -1.3290  0.74$  9.54$  13.2$
|496>   Q  0.6645  12.85$  3.67$  13.44$
|497>   Q  0.6645  14.19$  4.35$  13.49$
|498>   Q  -1.3290  13.58$  3.88$  13.81$
|499>   Q  0.6645  8.22$  15.87$  20.66$
|500>   Q  0.6645  9.46$  15.01$  20.45$
|501>   Q  -1.3290  8.77$  15.45$  20.19$
|502>   Q  0.6645  4.7$  17.73$  12.8$
|503>   Q  0.6645  5.7$  17.91$  11.79$
|504>   Q  -1.3290  5.24$  17.44$  12.28$
|505>   Q  0.6645  8.25$  13.41$  16.83$
|506>   Q  0.6645  9.3$  13.42$  15.68$
|507>   Q  -1.3290  8.66$  13.11$  16.16$
|508>   Q  0.6645  15.17$  4.5$  10.39$
|509>   Q  0.6645  14.07$  3.64$  9.51$
|510>   Q  -1.3290  14.73$  4.2$  9.68$
|511>   Q  0.6645  8.48$  1.2$  8.86$
|512>   Q  0.6645  7.02$  1.3$  9.37$
|513>   Q  -1.3290  7.75$  1.61$  9.07$
|514>   Q  0.6645  8.94$  9.34$  16.64$
|515>   Q  0.6645  8.87$  10.79$  16.3$
|516>   Q  -1.3290  9.25$  10.05$  16.35$
|517>   Q  0.6645  5.32$  19.46$  7.22$
|518>   Q  0.6645  3.9$  18.87$  7.34$
|519>   Q  -1.3290  4.75$  18.87$  7.42$
|520>   Q  0.6645  12.19$  18.59$  5.03$
|521>   Q  0.6645  13.07$  17.75$  6.02$
|522>   Q  -1.3290  12.48$  18.31$  5.8$
|523>   Q  0.6645  13.49$  5.47$  5.77$
|524>   Q  0.6645  14.48$  4.48$  4.99$
|525>   Q  -1.3290  13.75$  4.72$  5.38$
|526>   Q  0.6645  4.23$  6.49$  7.21$
|527>   Q  0.6645  5.31$  5.49$  7.76$
|528>   Q  -1.3290  4.73$  5.81$  7.21$
|529>   Q  0.6645  11.73$  2.1$  5.03$
|530>   Q  0.6645  13.06$  2.78$  5.28$
|531>   Q  -1.3290  12.55$  2.1$  5.15$
|532>   Q  0.6645  19.04$  11.11$  8.28$
|533>   Q  0.6645  17.97$  11.46$  7.31$
|534>   Q  -1.3290  18.38$  10.94$  7.78$
|535>   Q  0.6645  18.4$  13.84$  6.52$
|536>   Q  0.6645  19.27$  15.04$  6.86$
|537>   Q  -1.3290  19.01$  14.24$  6.96$
|538>   Q  0.6645  14.19$  17.17$  10.92$
|539>   Q  0.6645  14.82$  18.33$  11.73$
|540>   Q  -1.3290  14.81$  17.68$  11.14$
|541>   Q  0.6645  7.95$  0.89$  16.91$
|542>   Q  0.6645  6.61$  1.3$  17.34$
|543>   Q  -1.3290  7.23$  1.28$  16.8$
|544>   Q  0.6645  5.31$  16.16$  16.59$
|545>   Q  0.6645  5.59$  16.92$  17.87$
|546>   Q  -1.3290  5.77$  16.37$  17.25$
|547>   Q  0.6645  10.05$  20.37$  10.71$
|548>   Q  0.6645  9.26$  21.15$  9.68$
|549>   Q  -1.3290  9.33$  20.62$  10.36$
|550>   Q  0.6645  1.9$  12.7$  10.17$
|551>   Q  0.6645  2$  13.9$  9.11$
|552>   Q  -1.3290  1.67$  13.16$  9.5$
|553>   Q  0.6645  3.96$  3.92$  6.92$
|554>   Q  0.6645  4.94$  2.87$  6.74$
|555>   Q  -1.3290  4.15$  3.14$  6.85$
|556>   Q  0.6645  14.77$  18.55$  9.56$
|557>   Q  0.6645  14.5$  19.63$  8.51$
|558>   Q  -1.3290  14.35$  18.9$  8.88$
|559>   Q  0.6645  20.22$  16.23$  9.84$
|560>   Q  0.6645  19.25$  16.8$  10.89$
|561>   Q  -1.3290  19.94$  16.83$  10.35$
|562>   Q  0.6645  11.78$  15.37$  17.36$
|563>   Q  0.6645  10.46$  16.13$  16.93$
|564>   Q  -1.3290  11.29$  15.87$  16.86$
|565>   Q  0.6645  6.87$  4.07$  18.06$
|566>   Q  0.6645  7.1$  3.34$  16.82$
|567>   Q  -1.3290  6.96$  4.01$  17.24$
|568>   Q  0.6645  7.97$  17.81$  3.79$
|569>   Q  0.6645  6.53$  17.8$  3.88$
|570>   Q  -1.3290  7.22$  17.78$  3.45$
|571>   Q  0.6645  12.16$  16.72$  1.53$
|572>   Q  0.6645  11.99$  16$  2.89$
|573>   Q  -1.3290  11.81$  16.2$  2.08$
|574>   Q  0.6645  18.44$  8.44$  4.63$
|575>   Q  0.6645  18.33$  8.68$  3.13$
|576>   Q  -1.3290  18.69$  8.4$  3.81$
|577>   Q  0.6645  13.26$  19.04$  15.12$
|578>   Q  0.6645  14.15$  20.34$  15.2$
|579>   Q  -1.3290  13.46$  19.81$  15.35$
|580>   Q  0.6645  5.12$  11.94$  16.23$
|581>   Q  0.6645  6.2$  11.89$  17.28$
|582>   Q  -1.3290  5.62$  11.53$  16.77$
|583>   Q  0.6645  14.32$  14.24$  15.76$
|584>   Q  0.6645  13.28$  13.19$  15.36$
|585>   Q  -1.3290  13.9$  13.57$  15.85$
|586>   Q  0.6645  18.72$  16.13$  14.06$
|587>   Q  0.6645  17.73$  15.62$  15.19$
|588>   Q  -1.3290  17.96$  15.96$  14.43$
|589>   Q  0.6645  8.96$  19.46$  6.5$
|590>   Q  0.6645  9.54$  20.34$  5.21$
|591>   Q  -1.3290  8.96$  20.08$  5.84$
|592>   Q  0.6645  3$  13.67$  11.9$
|593>   Q  0.6645  2.34$  12.71$  12.73$
|594>   Q  -1.3290  2.62$  12.98$  12.03$
|595>   Q  0.6645  10.69$  6.96$  21.99$
|596>   Q  0.6645  11.38$  7.21$  20.57$
|597>   Q  -1.3290  10.73$  7.08$  21.12$
|598>   Q  0.6645  10.28$  2.64$  13.84$
|599>   Q  0.6645  10.99$  1.42$  14.53$
|600>   Q  -1.3290  10.9$  2.05$  13.97$
|601>   Q  0.6645  1.36$  6.82$  15.56$
|602>   Q  0.6645  0.76$  7.91$  14.5$
|603>   Q  -1.3290  1.2$  7.21$  14.83$
|604>   Q  0.6645  6.02$  9.91$  3.42$
|605>   Q  0.6645  7.51$  9.6$  2.95$
|606>   Q  -1.3290  6.88$  9.84$  3.49$
|607>   Q  0.6645  21.7$  13.92$  9.99$
|608>   Q  0.6645  20.6$  14.23$  11.18$
|609>   Q  -1.3290  20.9$  14.14$  10.36$
|610>   Q  0.6645  17.21$  17.22$  11.64$
|611>   Q  0.6645  17.71$  16.13$  12.45$
|612>   Q  -1.3290  17.71$  16.59$  11.77$
|613>   Q  0.6645  14.93$  16.23$  7.19$
|614>   Q  0.6645  14.57$  17.72$  7.37$
|615>   Q  -1.3290  14.85$  17.03$  6.92$
|616>   Q  0.6645  2.48$  6.4$  11.07$
|617>   Q  0.6645  1.34$  5.67$  10.32$
|618>   Q  -1.3290  1.67$  6.3$  10.78$
|619>   Q  0.6645  6.05$  22.14$  6.4$
|620>   Q  0.6645  6.94$  21$  6.12$
|621>   Q  -1.3290  6.32$  21.36$  6.52$
|622>   Q  0.6645  3.36$  17.85$  14.65$
|623>   Q  0.6645  4.12$  19.2$  14.91$
|624>   Q  -1.3290  3.89$  18.53$  14.48$
|625>   Q  0.6645  3.3$  4.3$  15.12$
|626>   Q  0.6645  2.58$  5.52$  14.44$
|627>   Q  -1.3290  2.74$  4.69$  14.62$
|628>   Q  0.6645  2.44$  16.41$  11.22$
|629>   Q  0.6645  3.96$  16.25$  11.29$
|630>   Q  -1.3290  3.18$  16.01$  11.09$
|631>   Q  0.6645  11.67$  10.1$  18.92$
|632>   Q  0.6645  10.47$  10.59$  19.76$
|633>   Q  -1.3290  11.27$  10.55$  19.53$
|634>   Q  0.6645  17.92$  10.85$  13.04$
|635>   Q  0.6645  19.1$  11.05$  12.02$
|636>   Q  -1.3290  18.63$  11.23$  12.72$
|637>   Q  0.6645  18.68$  14.87$  4.04$
|638>   Q  0.6645  17.26$  14.45$  3.51$
|639>   Q  -1.3290  17.92$  14.48$  4.05$
|640>   Q  0.6645  15.16$  17.71$  16.03$
|641>   Q  0.6645  16.17$  16.91$  16.83$
|642>   Q  -1.3290  15.88$  17.53$  16.33$
|643>   Q  0.6645  12.41$  2.08$  8.86$
|644>   Q  0.6645  11.79$  3.45$  9.54$
|645>   Q  -1.3290  12.36$  2.78$  9.41$
|646>   Q  0.6645  0.74$  12.2$  6.66$
|647>   Q  0.6645  1.63$  12.15$  7.86$
|648>   Q  -1.3290  1.41$  11.95$  7.08$
|649>   Q  0.6645  9.87$  11.07$  0.69$
|650>   Q  0.6645  9.88$  12.04$  1.92$
|651>   Q  -1.3290  10.18$  11.46$  1.41$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.220000   12.130000   10.750000
  H     10.390000   12.730000   11.650000
  H      9.370000   11.510000   10.950000
  C     11.410000   11.360000   10.340000
  H     11.130000   10.930000    9.320000
  H     12.310000   11.980000   10.170000
  C     11.700000   10.310000   11.390000
  H     11.530000   10.790000   12.400000
  H     12.770000    9.950000   11.440000
  C     10.880000    9.140000   11.180000
  H     11.500000    8.260000   10.770000
  H      9.990000    9.260000   10.630000
  O     10.340000    8.730000   12.450000
  H      9.390000    8.820000   12.350000
  O      9.820000   13.030000    9.710000
  H      9.000000   13.520000    9.920000
  O      9.240000    8.620000    7.900000
  H     10.200000    8.830000    8.080000
  H      9.020000    9.280000    7.280000
  O     10.510000    6.180000    6.960000
  H     10.840000    5.910000    7.760000
  H     10.250000    7.060000    7.200000
  O     12.440000   10.910000    6.360000
  H     13.330000   10.750000    5.870000
  H     12.770000   11.360000    7.180000
  O     13.630000   14.050000   11.870000
  H     14.350000   13.610000   11.430000
  H     13.250000   13.390000   12.420000
  O     14.950000    8.630000   11.230000
  H     15.020000    9.490000   10.730000
  H     15.620000    8.810000   11.980000
  O     11.670000   14.430000    8.090000
  H     11.270000   14.440000    7.160000
  H     11.000000   13.980000    8.590000
  O      7.030000    8.870000    9.600000
  H      7.830000    8.360000    9.440000
  H      6.290000    8.270000    9.500000
  O      7.580000   14.790000   10.110000
  H      7.100000   15.390000    9.520000
  H      7.010000   14.070000   10.440000
  O      8.780000   12.760000    7.110000
  H      8.190000   13.470000    6.860000
  H      8.880000   12.730000    8.070000
  O     10.650000   12.630000    5.130000
  H     10.050000   12.490000    5.870000
  H     11.280000   11.830000    5.160000
  O     16.940000    8.960000   12.910000
  H     17.470000    8.930000   12.030000
  H     17.220000    8.290000   13.590000
  O     14.460000   12.000000    7.960000
  H     15.000000   11.680000    8.670000
  H     14.340000   12.960000    7.940000
  O     14.280000    7.030000    8.780000
  H     14.510000    6.090000    8.750000
  H     14.740000    7.400000    9.560000
  O     10.910000    6.030000   14.070000
  H     10.340000    6.720000   13.740000
  H     11.020000    6.250000   14.970000
  O      8.260000   12.360000   13.320000
  H      8.370000   11.420000   13.170000
  H      8.140000   12.390000   14.310000
  O      9.180000   16.170000   12.440000
  H      8.530000   16.280000   13.200000
  H      8.560000   15.700000   11.910000
  O      8.050000    7.040000   13.810000
  H      8.270000    6.800000   14.730000
  H      7.540000    7.900000   13.890000
  O     11.630000    5.490000    9.710000
  H     10.850000    6.040000    9.960000
  H     12.430000    5.970000    9.890000
  O     16.100000   10.820000    9.770000
  H     16.120000   11.630000   10.340000
  H     16.930000   10.750000    9.250000
  O     16.180000   13.100000   11.430000
  H     17.030000   12.880000   11.930000
  H     16.490000   13.780000   10.760000
  O     12.530000   16.420000   10.610000
  H     11.900000   16.450000    9.880000
  H     12.670000   15.530000   10.820000
  O     11.410000   17.300000    8.290000
  H     11.830000   18.100000    7.940000
  H     11.350000   16.670000    7.560000
  O     11.940000   15.040000    5.370000
  H     11.770000   14.130000    5.200000
  H     12.710000   15.160000    4.810000
  O      6.930000    6.830000    5.910000
  H      6.070000    6.500000    6.270000
  H      7.380000    7.460000    6.450000
  O      7.820000   10.240000    6.230000
  H      7.660000   10.220000    5.290000
  H      7.810000   11.180000    6.550000
  O      7.830000    9.580000   12.370000
  H      7.420000    9.550000   11.500000
  H      7.090000    9.520000   12.960000
  O     14.570000   15.480000   14.020000
  H     14.320000   15.090000   13.180000
  H     15.530000   15.480000   13.960000
  O      6.240000   12.580000   11.470000
  H      6.880000   12.500000   12.210000
  H      6.640000   12.060000   10.720000
  O     15.120000    9.920000    5.200000
  H     15.830000   10.420000    4.730000
  H     15.580000    9.280000    5.760000
  O     13.690000    6.950000   13.310000
  H     13.660000    7.630000   12.620000
  H     12.760000    6.730000   13.450000
  O      7.080000   11.620000    9.210000
  H      7.060000   10.600000    9.180000
  H      6.430000   11.970000    8.620000
  O     11.400000    9.670000   14.700000
  H     10.630000    9.870000   15.320000
  H     11.060000    9.040000   14.040000
  O     11.940000    8.790000    8.110000
  H     12.550000    8.080000    8.350000
  H     12.560000    9.410000    7.680000
  O     12.340000   12.360000   13.960000
  H     12.060000   11.440000   14.050000
  H     11.530000   12.810000   14.170000
  O     14.500000   14.750000    8.060000
  H     15.000000   14.770000    8.870000
  H     13.640000   14.950000    8.370000
  O     11.880000    8.420000    4.890000
  H     11.440000    8.890000    5.540000
  H     11.370000    7.610000    4.900000
  O      9.100000    6.560000   10.490000
  H      8.610000    7.230000   10.980000
  H      8.460000    5.820000   10.490000
  Q      9.470000    6.110000   16.810000
  Q      8.000000    5.480000   16.780000
  Q      8.620000    6.060000   16.650000
  Q      1.260000    9.580000    9.850000
  Q      0.960000    8.270000   10.540000
  Q      0.900000    9.100000   10.470000
  Q      7.890000   15.750000    2.700000
  Q      8.330000   14.200000    2.940000
  Q      8.160000   15.040000    3.130000
  Q     12.890000    2.400000   15.480000
  Q     12.230000    2.590000   16.890000
  Q     12.700000    2.150000   16.280000
  Q     12.910000    9.840000    0.950000
  Q     12.660000   10.040000   -0.530000
  Q     13.100000   10.110000    0.190000
  Q      7.520000    1.490000   13.490000
  Q      6.870000    1.970000   14.720000
  Q      7.080000    2.040000   13.900000
  Q     16.150000    2.300000   14.220000
  Q     14.850000    2.450000   13.430000
  Q     15.670000    2.260000   13.540000
  Q      6.810000    5.420000   13.140000
  Q      6.100000    4.080000   13.740000
  Q      6.170000    4.910000   13.460000
  Q     12.500000    1.010000    6.740000
  Q     13.230000    0.240000    7.760000
  Q     12.590000    0.670000    7.500000
  Q     12.460000   16.790000   15.570000
  Q     13.500000   16.770000   14.470000
  Q     12.970000   17.120000   15.010000
  Q      4.460000    9.680000    6.130000
  Q      5.780000    9.850000    6.920000
  Q      4.910000    9.870000    6.810000
  Q     13.060000   20.340000    5.810000
  Q     13.620000   21.770000    5.150000
  Q     13.530000   20.890000    5.290000
  Q     15.990000   14.800000    1.830000
  Q     15.020000   13.660000    2.140000
  Q     15.540000   14.260000    2.370000
  Q     12.290000    1.530000   12.410000
  Q     12.650000    1.940000   10.960000
  Q     12.830000    1.610000   11.740000
  Q     11.580000    2.610000   18.680000
  Q     10.750000    3.770000   19.020000
  Q     11.270000    3.380000   18.540000
  Q      9.390000   21.350000    7.360000
  Q     10.700000   21.860000    7.950000
  Q      9.860000   21.720000    7.940000
  Q     15.980000    8.730000    3.470000
  Q     16.100000    7.470000    2.460000
  Q     15.730000    8.010000    3.030000
  Q      8.300000    6.280000    4.980000
  Q      9.460000    5.720000    4.060000
  Q      8.780000    6.220000    4.250000
  Q     16.550000   11.640000   16.510000
  Q     15.440000   12.540000   16.000000
  Q     16.220000   12.250000   16.030000
  Q     17.350000   19.980000   10.360000
  Q     17.820000   18.930000    9.320000
  Q     17.900000   19.580000    9.860000
  Q     21.080000   11.060000   10.250000
  Q     20.440000   12.390000   10.030000
  Q     20.450000   11.550000   10.100000
  Q     11.390000   18.390000    2.790000
  Q     11.410000   19.880000    3.310000
  Q     11.710000   19.120000    3.130000
  Q      9.750000   18.060000    8.170000
  Q      8.760000   18.740000    9.000000
  Q      9.000000   18.340000    8.310000
  Q      3.830000   10.350000   17.030000
  Q      2.850000    9.210000   17.360000
  Q      3.060000   10.030000   17.170000
  Q     18.000000    3.500000   11.290000
  Q     17.360000    2.780000   12.490000
  Q     17.970000    3.150000   12.040000
  Q     11.620000   20.610000   15.250000
  Q     10.190000   20.650000   14.660000
  Q     10.870000   20.990000   15.030000
  Q      3.680000    7.290000   17.130000
  Q      3.470000    7.650000   18.530000
  Q      3.210000    7.490000   17.750000
  Q      8.720000   20.390000   13.130000
  Q      9.510000   19.090000   13.380000
  Q      8.880000   19.680000   13.520000
  Q      8.860000   16.380000   18.300000
  Q      8.070000   16.730000   17.020000
  Q      8.770000   16.700000   17.510000
  Q     18.530000    6.520000    7.620000
  Q     17.560000    5.250000    7.560000
  Q     17.850000    6.030000    7.780000
  Q     19.990000    8.810000    8.720000
  Q     20.270000    9.200000    7.130000
  Q     20.340000    8.710000    7.890000
  Q     14.260000    7.540000   20.640000
  Q     13.680000    6.190000   19.790000
  Q     13.670000    6.940000   20.330000
  Q     11.760000    5.550000    3.150000
  Q     11.810000    4.980000    4.570000
  Q     11.430000    5.300000    3.890000
  Q     17.520000    3.690000   16.180000
  Q     17.400000    5.140000   15.910000
  Q     17.720000    4.490000   16.290000
  Q     15.810000   17.980000    5.460000
  Q     16.600000   19.460000    5.530000
  Q     16.350000   18.660000    5.230000
  Q     10.350000    4.110000    3.070000
  Q     10.170000    2.910000    2.200000
  Q      9.890000    3.520000    2.670000
  Q     17.650000   15.680000   10.040000
  Q     18.050000   14.500000    9.110000
  Q     17.560000   14.920000    9.630000
  Q     15.900000    6.250000    5.170000
  Q     16.780000    5.050000    5.490000
  Q     16.260000    5.500000    5.040000
  Q      8.150000    8.630000   18.810000
  Q      7.700000    7.590000   17.730000
  Q      7.690000    8.330000   18.170000
  Q      0.250000   17.020000    7.160000
  Q      1.480000   16.220000    7.570000
  Q      0.990000   16.920000    7.500000
  Q     16.850000    9.850000   17.550000
  Q     18.350000   10.030000   17.640000
  Q     17.580000   10.250000   17.430000
  Q     11.910000    5.340000   17.570000
  Q     12.150000    6.790000   17.210000
  Q     11.750000    6.070000   17.170000
  Q      9.520000    8.820000   20.890000
  Q      8.380000    9.760000   20.870000
  Q      8.970000    9.310000   20.510000
  Q     13.340000   20.130000   11.870000
  Q     14.130000   20.690000   13.010000
  Q     14.030000   20.270000   12.310000
  Q     10.730000   14.930000   15.180000
  Q     10.010000   14.800000   13.930000
  Q     10.420000   14.470000   14.580000
  Q     16.380000    2.230000    6.240000
  Q     15.890000    1.600000    4.890000
  Q     16.070000    1.600000    5.730000
  Q     14.450000    6.750000   14.850000
  Q     14.160000    5.610000   15.780000
  Q     14.530000    6.310000   15.580000
  Q     15.640000    0.790000   11.060000
  Q     15.440000   -0.590000   11.330000
  Q     15.890000    0.030000   11.040000
  Q     19.780000   10.600000   14.530000
  Q     20.830000   11.020000   15.530000
  Q     20.470000   10.480000   14.990000
  Q      7.100000    2.220000    7.430000
  Q      6.860000    2.140000    5.840000
  Q      6.700000    2.350000    6.670000
  Q      8.850000    4.350000   20.060000
  Q      9.850000    5.400000   20.490000
  Q      9.590000    4.630000   20.330000
  Q      0.800000   11.970000   15.090000
  Q      1.460000   11.270000   13.870000
  Q      1.280000   11.940000   14.370000
  Q     16.990000    7.950000    6.840000
  Q     17.830000    9.240000    6.760000
  Q     17.480000    8.540000    6.480000
  Q     19.110000    4.480000   14.920000
  Q     18.840000    4.010000   13.480000
  Q     19.320000    4.230000   14.130000
  Q     16.580000    7.130000   15.510000
  Q     18.220000    7.400000   15.530000
  Q     17.440000    7.100000   15.260000
  Q      4.250000   18.970000    3.540000
  Q      3.800000   17.910000    4.530000
  Q      4.210000   18.190000    3.850000
  Q     16.040000    3.660000    8.270000
  Q     17.510000    3.080000    8.160000
  Q     16.730000    3.330000    7.880000
  Q     12.740000   19.090000    9.940000
  Q     11.890000   18.580000   11.100000
  Q     12.130000   19.130000   10.520000
  Q     10.530000   17.220000   12.550000
  Q     11.730000   17.400000   13.600000
  Q     11.080000   17.660000   13.110000
  Q      5.070000    5.870000   10.080000
  Q      6.250000    4.970000   10.160000
  Q      5.780000    5.530000    9.770000
  Q      9.590000    4.890000   13.300000
  Q      8.400000    3.830000   13.680000
  Q      9.070000    4.140000   13.260000
  Q     12.500000   12.270000    1.610000
  Q     13.770000   11.970000    0.920000
  Q     13.270000   12.440000    1.390000
  Q      7.500000   17.020000    7.980000
  Q      5.870000   17.020000    7.770000
  Q      6.660000   16.710000    7.910000
  Q      9.450000    2.790000    4.480000
  Q      9.020000    2.450000    5.970000
  Q      9.410000    2.320000    5.200000
  Q      7.480000   20.270000   16.420000
  Q      7.400000   19.800000   15.010000
  Q      7.080000   19.920000   15.760000
  Q      6.280000    1.970000   11.580000
  Q      5.660000    0.710000   11.870000
  Q      5.950000    1.270000   11.370000
  Q     13.870000    4.080000   19.400000
  Q     14.940000    5.090000   19.020000
  Q     14.150000    4.780000   19.020000
  Q      7.090000   19.490000   10.630000
  Q      6.120000   18.960000    9.510000
  Q      6.410000   19.110000   10.280000
  Q     12.700000    9.140000    3.460000
  Q     14.030000    8.560000    2.720000
  Q     13.260000    8.950000    2.810000
  Q      7.780000   12.340000    3.620000
  Q      9.240000   12.640000    3.900000
  Q      8.550000   12.560000    3.420000
  Q     19.260000   13.080000   14.360000
  Q     18.140000   12.590000   15.300000
  Q     18.890000   12.960000   15.110000
  Q     12.840000    7.430000    1.820000
  Q     12.820000    6.460000    0.510000
  Q     12.700000    6.710000    1.350000
  Q     12.540000   12.290000   19.020000
  Q     13.190000   12.790000   17.690000
  Q     13.060000   12.780000   18.540000
  Q      3.050000   19.530000   12.840000
  Q      2.560000   20.340000   11.670000
  Q      2.530000   20.030000   12.440000
  Q      4.270000    7.440000   12.090000
  Q      4.580000    6.020000   12.400000
  Q      4.430000    6.650000   11.880000
  Q      4.400000   13.450000   14.800000
  Q      2.970000   12.860000   14.960000
  Q      3.740000   13.110000   15.240000
  Q      8.910000    0.030000   11.710000
  Q      9.710000    0.680000   12.840000
  Q      9.020000    0.380000   12.470000
  Q     12.410000    9.700000   16.520000
  Q     13.340000    9.160000   17.670000
  Q     12.610000    9.410000   17.300000
  Q      3.140000   15.240000   15.650000
  Q      2.330000   16.280000   16.450000
  Q      2.910000   16.010000   15.920000
  Q      5.290000    7.440000   20.400000
  Q      5.920000    8.000000   19.100000
  Q      5.290000    7.790000   19.630000
  Q      5.710000   13.280000    2.600000
  Q      5.020000   12.190000    3.530000
  Q      5.610000   12.790000    3.310000
  Q      9.670000   16.290000    4.260000
  Q     10.710000   16.860000    5.220000
  Q     10.090000   16.910000    4.670000
  Q      3.610000   14.460000    7.860000
  Q      3.230000   15.410000    9.020000
  Q      3.110000   15.020000    8.270000
  Q      4.900000    6.440000    3.890000
  Q      6.320000    7.080000    4.020000
  Q      5.580000    6.870000    3.640000
  Q      5.080000   13.880000   12.680000
  Q      5.430000   15.080000   13.500000
  Q      5.060000   14.360000   13.360000
  Q     20.020000    8.490000   16.080000
  Q     20.770000    7.340000   16.590000
  Q     20.100000    7.800000   16.500000
  Q      5.050000    6.390000   15.330000
  Q      5.490000    7.760000   15.740000
  Q      5.150000    7.000000   15.860000
  Q     16.650000   10.620000    2.350000
  Q     17.860000   10.910000    3.150000
  Q     17.100000   10.600000    3.050000
  Q      5.540000   13.680000    6.830000
  Q      4.560000   12.540000    6.790000
  Q      5.020000   13.130000    7.160000
  Q      7.700000   14.330000   18.920000
  Q      6.460000   14.820000   18.220000
  Q      7.040000   14.220000   18.420000
  Q      4.950000   14.930000    4.610000
  Q      3.960000   15.740000    4.070000
  Q      4.210000   15.280000    4.660000
  Q     14.510000   15.650000    3.180000
  Q     14.150000   17.180000    3.350000
  Q     14.060000   16.350000    3.430000
  Q      9.750000    9.320000    2.390000
  Q      9.230000    7.910000    2.910000
  Q      9.350000    8.560000    2.330000
  Q      1.990000   10.470000    5.820000
  Q      1.050000    9.800000    4.810000
  Q      1.760000    9.860000    5.320000
  Q     16.680000   14.150000   16.330000
  Q     16.560000   14.970000   17.600000
  Q     16.790000   14.840000   16.800000
  Q     13.900000    7.930000    5.470000
  Q     14.490000    7.460000    6.920000
  Q     14.280000    7.420000    6.060000
  Q     19.810000    8.830000   11.290000
  Q     18.780000    7.830000   10.720000
  Q     19.240000    8.540000   10.740000
  Q      3.450000   13.540000    4.970000
  Q      2.530000   12.350000    5.640000
  Q      3.010000   12.770000    5.030000
  Q     15.890000   11.960000    6.350000
  Q     16.830000   12.800000    5.410000
  Q     16.570000   12.370000    6.090000
  Q      6.660000   17.000000   15.050000
  Q      6.350000   17.030000   13.550000
  Q      6.750000   16.740000   14.270000
  Q      8.310000    3.770000   11.450000
  Q      7.740000    3.540000   10.070000
  Q      7.770000    3.900000   10.810000
  Q      3.810000    9.790000    8.800000
  Q      4.300000   10.730000    9.910000
  Q      3.810000   10.130000    9.560000
  Q      3.670000    9.960000   11.970000
  Q      2.870000    9.680000   13.200000
  Q      3.560000    9.650000   12.740000
  Q      8.670000   18.460000   18.180000
  Q      7.560000   19.140000   19.010000
  Q      8.270000   19.120000   18.520000
  Q     18.850000    5.870000   11.300000
  Q     18.250000    6.060000    9.900000
  Q     18.250000    6.080000   10.740000
  Q      4.500000    3.180000   16.830000
  Q      5.020000    4.580000   16.470000
  Q      4.410000    3.980000   16.640000
  Q     17.190000   16.450000    7.560000
  Q     17.020000   17.690000    6.850000
  Q     17.430000   17.160000    7.360000
  Q      7.040000   15.380000    6.570000
  Q      7.460000   14.870000    5.090000
  Q      7.080000   14.830000    5.900000
  Q     13.700000   16.050000   19.130000
  Q     12.910000   14.770000   19.580000
  Q     12.980000   15.570000   19.310000
  Q     16.480000    5.770000   11.410000
  Q     15.060000    6.080000   12.220000
  Q     15.660000    5.670000   11.740000
  Q     15.620000   14.940000   19.980000
  Q     14.840000   14.160000   18.890000
  Q     15.530000   14.500000   19.240000
  Q      5.190000    9.360000   14.210000
  Q      6.250000    9.860000   15.310000
  Q      5.910000    9.300000   14.700000
  Q     15.140000    7.750000   17.550000
  Q     15.490000    8.330000   19.020000
  Q     15.320000    8.360000   18.140000
  Q      0.810000    9.310000   12.340000
  Q      0.120000    9.800000   13.750000
  Q      0.740000    9.540000   13.200000
  Q     12.850000    3.670000   13.440000
  Q     14.190000    4.350000   13.490000
  Q     13.580000    3.880000   13.810000
  Q      8.220000   15.870000   20.660000
  Q      9.460000   15.010000   20.450000
  Q      8.770000   15.450000   20.190000
  Q      4.700000   17.730000   12.800000
  Q      5.700000   17.910000   11.790000
  Q      5.240000   17.440000   12.280000
  Q      8.250000   13.410000   16.830000
  Q      9.300000   13.420000   15.680000
  Q      8.660000   13.110000   16.160000
  Q     15.170000    4.500000   10.390000
  Q     14.070000    3.640000    9.510000
  Q     14.730000    4.200000    9.680000
  Q      8.480000    1.200000    8.860000
  Q      7.020000    1.300000    9.370000
  Q      7.750000    1.610000    9.070000
  Q      8.940000    9.340000   16.640000
  Q      8.870000   10.790000   16.300000
  Q      9.250000   10.050000   16.350000
  Q      5.320000   19.460000    7.220000
  Q      3.900000   18.870000    7.340000
  Q      4.750000   18.870000    7.420000
  Q     12.190000   18.590000    5.030000
  Q     13.070000   17.750000    6.020000
  Q     12.480000   18.310000    5.800000
  Q     13.490000    5.470000    5.770000
  Q     14.480000    4.480000    4.990000
  Q     13.750000    4.720000    5.380000
  Q      4.230000    6.490000    7.210000
  Q      5.310000    5.490000    7.760000
  Q      4.730000    5.810000    7.210000
  Q     11.730000    2.100000    5.030000
  Q     13.060000    2.780000    5.280000
  Q     12.550000    2.100000    5.150000
  Q     19.040000   11.110000    8.280000
  Q     17.970000   11.460000    7.310000
  Q     18.380000   10.940000    7.780000
  Q     18.400000   13.840000    6.520000
  Q     19.270000   15.040000    6.860000
  Q     19.010000   14.240000    6.960000
  Q     14.190000   17.170000   10.920000
  Q     14.820000   18.330000   11.730000
  Q     14.810000   17.680000   11.140000
  Q      7.950000    0.890000   16.910000
  Q      6.610000    1.300000   17.340000
  Q      7.230000    1.280000   16.800000
  Q      5.310000   16.160000   16.590000
  Q      5.590000   16.920000   17.870000
  Q      5.770000   16.370000   17.250000
  Q     10.050000   20.370000   10.710000
  Q      9.260000   21.150000    9.680000
  Q      9.330000   20.620000   10.360000
  Q      1.900000   12.700000   10.170000
  Q      2.000000   13.900000    9.110000
  Q      1.670000   13.160000    9.500000
  Q      3.960000    3.920000    6.920000
  Q      4.940000    2.870000    6.740000
  Q      4.150000    3.140000    6.850000
  Q     14.770000   18.550000    9.560000
  Q     14.500000   19.630000    8.510000
  Q     14.350000   18.900000    8.880000
  Q     20.220000   16.230000    9.840000
  Q     19.250000   16.800000   10.890000
  Q     19.940000   16.830000   10.350000
  Q     11.780000   15.370000   17.360000
  Q     10.460000   16.130000   16.930000
  Q     11.290000   15.870000   16.860000
  Q      6.870000    4.070000   18.060000
  Q      7.100000    3.340000   16.820000
  Q      6.960000    4.010000   17.240000
  Q      7.970000   17.810000    3.790000
  Q      6.530000   17.800000    3.880000
  Q      7.220000   17.780000    3.450000
  Q     12.160000   16.720000    1.530000
  Q     11.990000   16.000000    2.890000
  Q     11.810000   16.200000    2.080000
  Q     18.440000    8.440000    4.630000
  Q     18.330000    8.680000    3.130000
  Q     18.690000    8.400000    3.810000
  Q     13.260000   19.040000   15.120000
  Q     14.150000   20.340000   15.200000
  Q     13.460000   19.810000   15.350000
  Q      5.120000   11.940000   16.230000
  Q      6.200000   11.890000   17.280000
  Q      5.620000   11.530000   16.770000
  Q     14.320000   14.240000   15.760000
  Q     13.280000   13.190000   15.360000
  Q     13.900000   13.570000   15.850000
  Q     18.720000   16.130000   14.060000
  Q     17.730000   15.620000   15.190000
  Q     17.960000   15.960000   14.430000
  Q      8.960000   19.460000    6.500000
  Q      9.540000   20.340000    5.210000
  Q      8.960000   20.080000    5.840000
  Q      3.000000   13.670000   11.900000
  Q      2.340000   12.710000   12.730000
  Q      2.620000   12.980000   12.030000
  Q     10.690000    6.960000   21.990000
  Q     11.380000    7.210000   20.570000
  Q     10.730000    7.080000   21.120000
  Q     10.280000    2.640000   13.840000
  Q     10.990000    1.420000   14.530000
  Q     10.900000    2.050000   13.970000
  Q      1.360000    6.820000   15.560000
  Q      0.760000    7.910000   14.500000
  Q      1.200000    7.210000   14.830000
  Q      6.020000    9.910000    3.420000
  Q      7.510000    9.600000    2.950000
  Q      6.880000    9.840000    3.490000
  Q     21.700000   13.920000    9.990000
  Q     20.600000   14.230000   11.180000
  Q     20.900000   14.140000   10.360000
  Q     17.210000   17.220000   11.640000
  Q     17.710000   16.130000   12.450000
  Q     17.710000   16.590000   11.770000
  Q     14.930000   16.230000    7.190000
  Q     14.570000   17.720000    7.370000
  Q     14.850000   17.030000    6.920000
  Q      2.480000    6.400000   11.070000
  Q      1.340000    5.670000   10.320000
  Q      1.670000    6.300000   10.780000
  Q      6.050000   22.140000    6.400000
  Q      6.940000   21.000000    6.120000
  Q      6.320000   21.360000    6.520000
  Q      3.360000   17.850000   14.650000
  Q      4.120000   19.200000   14.910000
  Q      3.890000   18.530000   14.480000
  Q      3.300000    4.300000   15.120000
  Q      2.580000    5.520000   14.440000
  Q      2.740000    4.690000   14.620000
  Q      2.440000   16.410000   11.220000
  Q      3.960000   16.250000   11.290000
  Q      3.180000   16.010000   11.090000
  Q     11.670000   10.100000   18.920000
  Q     10.470000   10.590000   19.760000
  Q     11.270000   10.550000   19.530000
  Q     17.920000   10.850000   13.040000
  Q     19.100000   11.050000   12.020000
  Q     18.630000   11.230000   12.720000
  Q     18.680000   14.870000    4.040000
  Q     17.260000   14.450000    3.510000
  Q     17.920000   14.480000    4.050000
  Q     15.160000   17.710000   16.030000
  Q     16.170000   16.910000   16.830000
  Q     15.880000   17.530000   16.330000
  Q     12.410000    2.080000    8.860000
  Q     11.790000    3.450000    9.540000
  Q     12.360000    2.780000    9.410000
  Q      0.740000   12.200000    6.660000
  Q      1.630000   12.150000    7.860000
  Q      1.410000   11.950000    7.080000
  Q      9.870000   11.070000    0.690000
  Q      9.880000   12.040000    1.920000
  Q     10.180000   11.460000    1.410000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.313001   22.922378   20.314556
   1 H     1.0000    0     1.008   19.634255   24.056214   22.015309
   2 H     1.0000    0     1.008   17.706734   21.750748   20.692501
   3 C     6.0000    0    12.011   21.561775   21.467289   19.539768
   4 H     1.0000    0     1.008   21.032652   20.654707   17.612248
   5 H     1.0000    0     1.008   23.262529   22.638919   19.218515
   6 C     6.0000    0    12.011   22.109796   19.483076   21.523981
   7 H     1.0000    0     1.008   21.788542   20.390145   23.432604
   8 H     1.0000    0     1.008   24.131803   18.802775   21.618467
   9 C     6.0000    0    12.011   20.560220   17.272097   21.127138
  10 H     1.0000    0     1.008   21.731851   15.609138   20.352350
  11 H     1.0000    0     1.008   18.878364   17.498864   20.087789
  12 O     8.0000    0    15.999   19.539768   16.497309   23.527090
  13 H     1.0000    0     1.008   17.744528   16.667385   23.338118
  14 O     8.0000    0    15.999   18.557111   24.623132   18.349241
  15 H     1.0000    0     1.008   17.007535   25.549097   18.746083
  16 O     8.0000    0    15.999   17.461069   16.289439   14.928836
  17 H     1.0000    0     1.008   19.275207   16.686282   15.268987
  18 H     1.0000    0     1.008   17.045330   17.536659   13.757206
  19 O     8.0000    0    15.999   19.861022   11.678508   13.152494
  20 H     1.0000    0     1.008   20.484631   11.168281   14.664275
  21 H     1.0000    0     1.008   19.369693   13.341467   13.606028
  22 O     8.0000    0    15.999   23.508193   20.616912   12.018658
  23 H     1.0000    0     1.008   25.190049   20.314556   11.092692
  24 H     1.0000    0     1.008   24.131803   21.467289   13.568234
  25 O     8.0000    0    15.999   25.756967   26.550652   22.431049
  26 H     1.0000    0     1.008   27.117570   25.719173   21.599570
  27 H     1.0000    0     1.008   25.038871   25.303433   23.470399
  28 O     8.0000    0    15.999   28.251406   16.308337   21.221624
  29 H     1.0000    0     1.008   28.383687   17.933501   20.276761
  30 H     1.0000    0     1.008   29.517522   16.648487   22.638919
  31 O     8.0000    0    15.999   22.053104   27.268748   15.287884
  32 H     1.0000    0     1.008   21.297214   27.287645   13.530439
  33 H     1.0000    0     1.008   20.786987   26.418371   16.232747
  34 O     8.0000    0    15.999   13.284775   16.761871   18.141371
  35 H     1.0000    0     1.008   14.796556   15.798110   17.839015
  36 H     1.0000    0     1.008   11.886377   15.628035   17.952398
  37 O     8.0000    0    15.999   14.324124   27.949050   19.105131
  38 H     1.0000    0     1.008   13.417056   29.082885   17.990193
  39 H     1.0000    0     1.008   13.246980   26.588447   19.728741
  40 O     8.0000    0    15.999   16.591795   24.112905   13.435953
  41 H     1.0000    0     1.008   15.476857   25.454611   12.963521
  42 H     1.0000    0     1.008   16.780768   24.056214   15.250090
  43 O     8.0000    0    15.999   20.125583   23.867241    9.694295
  44 H     1.0000    0     1.008   18.991748   23.602679   11.092692
  45 H     1.0000    0     1.008   21.316111   22.355460    9.750987
  46 O     8.0000    0    15.999   32.011961   16.931946   24.396364
  47 H     1.0000    0     1.008   33.013516   16.875254   22.733405
  48 H     1.0000    0     1.008   32.541084   15.665830   25.681378
  49 O     8.0000    0    15.999   27.325440   22.676714   15.042220
  50 H     1.0000    0     1.008   28.345892   22.072001   16.383926
  51 H     1.0000    0     1.008   27.098673   24.490851   15.004426
  52 O     8.0000    0    15.999   26.985289   13.284775   16.591795
  53 H     1.0000    0     1.008   27.419926   11.508432   16.535104
  54 H     1.0000    0     1.008   27.854563   13.983973   18.065782
  55 O     8.0000    0    15.999   20.616912   11.395049   26.588447
  56 H     1.0000    0     1.008   19.539768   12.698960   25.964837
  57 H     1.0000    0     1.008   20.824782   11.810788   28.289200
  58 O     8.0000    0    15.999   15.609138   23.357015   25.171152
  59 H     1.0000    0     1.008   15.817008   21.580672   24.887693
  60 H     1.0000    0     1.008   15.382371   23.413707   27.041981
  61 O     8.0000    0    15.999   17.347686   30.556872   23.508193
  62 H     1.0000    0     1.008   16.119364   30.764741   24.944385
  63 H     1.0000    0     1.008   16.176056   29.668700   22.506638
  64 O     8.0000    0    15.999   15.212295   13.303672   26.097118
  65 H     1.0000    0     1.008   15.628035   12.850138   27.835666
  66 H     1.0000    0     1.008   14.248535   14.928836   26.248296
  67 O     8.0000    0    15.999   21.977515   10.374596   18.349241
  68 H     1.0000    0     1.008   20.503529   11.413946   18.821672
  69 H     1.0000    0     1.008   23.489296   11.281665   18.689391
  70 O     8.0000    0    15.999   30.424591   20.446837   18.462624
  71 H     1.0000    0     1.008   30.462385   21.977515   19.539768
  72 H     1.0000    0     1.008   31.993063   20.314556   17.479967
  73 O     8.0000    0    15.999   30.575769   24.755412   21.599570
  74 H     1.0000    0     1.008   32.182036   24.339673   22.544433
  75 H     1.0000    0     1.008   31.161584   26.040426   20.333453
  76 O     8.0000    0    15.999   23.678268   31.029303   20.049994
  77 H     1.0000    0     1.008   22.487741   31.085995   18.670494
  78 H     1.0000    0     1.008   23.942830   29.347447   20.446837
  79 O     8.0000    0    15.999   21.561775   32.692262   15.665830
  80 H     1.0000    0     1.008   22.355460   34.204043   15.004426
  81 H     1.0000    0     1.008   21.448392   31.501735   14.286330
  82 O     8.0000    0    15.999   22.563330   28.421481   10.147829
  83 H     1.0000    0     1.008   22.242077   26.701830    9.826576
  84 H     1.0000    0     1.008   24.018419   28.648248    9.089583
  85 O     8.0000    0    15.999   13.095802   12.906829   11.168281
  86 H     1.0000    0     1.008   11.470638   12.283220   11.848583
  87 H     1.0000    0     1.008   13.946179   14.097357   12.188734
  88 O     8.0000    0    15.999   14.777658   19.350796   11.772994
  89 H     1.0000    0     1.008   14.475302   19.313001    9.996651
  90 H     1.0000    0     1.008   14.758761   21.127138   12.377706
  91 O     8.0000    0    15.999   14.796556   18.103576   23.375912
  92 H     1.0000    0     1.008   14.021768   18.046885   21.731851
  93 H     1.0000    0     1.008   13.398158   17.990193   24.490851
  94 O     8.0000    0    15.999   27.533310   29.252961   26.493960
  95 H     1.0000    0     1.008   27.060878   28.515967   24.906590
  96 H     1.0000    0     1.008   29.347447   29.252961   26.380577
  97 O     8.0000    0    15.999   11.791891   23.772755   21.675159
  98 H     1.0000    0     1.008   13.001316   23.621577   23.073556
  99 H     1.0000    0     1.008   12.547782   22.790097   20.257864
 100 O     8.0000    0    15.999   28.572659   18.746083    9.826576
 101 H     1.0000    0     1.008   29.914365   19.690946    8.938405
 102 H     1.0000    0     1.008   29.441933   17.536659   10.884823
 103 O     8.0000    0    15.999   25.870351   13.133597   25.152255
 104 H     1.0000    0     1.008   25.813659   14.418610   23.848344
 105 H     1.0000    0     1.008   24.112905   12.717857   25.416817
 106 O     8.0000    0    15.999   13.379261   21.958618   17.404378
 107 H     1.0000    0     1.008   13.341467   20.031097   17.347686
 108 H     1.0000    0     1.008   12.150939   22.620022   16.289439
 109 O     8.0000    0    15.999   21.542878   18.273652   27.778974
 110 H     1.0000    0     1.008   20.087789   18.651597   28.950604
 111 H     1.0000    0     1.008   20.900371   17.083124   26.531755
 112 O     8.0000    0    15.999   22.563330   16.610693   15.325679
 113 H     1.0000    0     1.008   23.716063   15.268987   15.779213
 114 H     1.0000    0     1.008   23.734960   17.782323   14.513097
 115 O     8.0000    0    15.999   23.319220   23.357015   26.380577
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 117 H     1.0000    0     1.008   21.788542   24.207392   26.777419
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 121 O     8.0000    0    15.999   22.449946   15.911494    9.240761
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 123 H     1.0000    0     1.008   21.486186   14.380816    9.259658
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 131 Q     0.6645    0     0.000    1.814137   15.628035   19.917713
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 133 Q     0.6645    0     0.000   14.909939   29.763187    5.102261
 134 Q     0.6645    0     0.000   15.741419   26.834111    5.555795
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 145 Q     0.6645    0     0.000   30.519077    4.346370   26.871906
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 154 Q     0.6645    0     0.000   23.545988   31.728502   29.423036
 155 Q     0.6645    0     0.000   25.511303   31.690707   27.344337
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 230 Q     0.6645    0     0.000   31.369454   36.774071   10.450186
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 232 Q     0.6645    0     0.000   19.558665    7.766774    5.801459
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 235 Q     0.6645    0     0.000   33.353666   29.630906   18.972850
 236 Q     0.6645    0     0.000   34.109557   27.401029   17.215405
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 238 Q     0.6645    0     0.000   30.046646   11.810788    9.769884
 239 Q     0.6645    0     0.000   31.709605    9.543117   10.374596
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 241 Q     0.6645    0     0.000   15.401268   16.308337   35.545749
 242 Q     0.6645    0     0.000   14.550891   14.343021   33.504844
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 245 Q     0.6645    0     0.000    2.796795   30.651358   14.305227
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 248 Q     0.6645    0     0.000   34.676475   18.953953   33.334769
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 251 Q     0.6645    0     0.000   22.960173   12.831240   32.522187
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 253 Q     0.6645    0     0.000   17.990193   16.667385   39.476379
 254 Q     0.6645    0     0.000   15.835905   18.443727   39.438584
 255 Q    -1.3290    0     0.000   16.950843   17.593350   38.758283
 256 Q     0.6645    0     0.000   25.208947   38.040187   22.431049
 257 Q     0.6645    0     0.000   26.701830   39.098434   24.585337
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 497 Q     0.6645    0     0.000   27.363234    8.465973    9.429733
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 500 Q     0.6645    0     0.000   10.034446   10.374596   14.664275
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 503 Q     0.6645    0     0.000   24.679823    5.253439    9.977754
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 505 Q     0.6645    0     0.000   35.980386   20.994857   15.646932
 506 Q     0.6645    0     0.000   33.958379   21.656261   13.813898
 507 Q    -1.3290    0     0.000   34.733166   20.673604   14.702069
 508 Q     0.6645    0     0.000   34.770961   26.153810   12.321014
 509 Q     0.6645    0     0.000   36.415023   28.421481   12.963521
 510 Q    -1.3290    0     0.000   35.923694   26.909700   13.152494
 511 Q     0.6645    0     0.000   26.815214   32.446598   20.635809
 512 Q     0.6645    0     0.000   28.005741   34.638680   22.166488
 513 Q    -1.3290    0     0.000   27.986844   33.410358   21.051549
 514 Q     0.6645    0     0.000   15.023323    1.681856   31.955269
 515 Q     0.6645    0     0.000   12.491090    2.456644   32.767851
 516 Q    -1.3290    0     0.000   13.662720    2.418849   31.747399
 517 Q     0.6645    0     0.000   10.034446   30.537974   31.350557
 518 Q     0.6645    0     0.000   10.563569   31.974166   33.769406
 519 Q    -1.3290    0     0.000   10.903720   30.934817   32.597776
 520 Q     0.6645    0     0.000   18.991748   38.493721   20.238967
 521 Q     0.6645    0     0.000   17.498864   39.967708   18.292549
 522 Q    -1.3290    0     0.000   17.631145   38.966153   19.577563
 523 Q     0.6645    0     0.000    3.590480   23.999522   19.218515
 524 Q     0.6645    0     0.000    3.779452   26.267193   17.215405
 525 Q    -1.3290    0     0.000    3.155843   24.868796   17.952398
 526 Q     0.6645    0     0.000    7.483315    7.407726   13.076905
 527 Q     0.6645    0     0.000    9.335247    5.423514   12.736754
 528 Q    -1.3290    0     0.000    7.842363    5.933740   12.944624
 529 Q     0.6645    0     0.000   27.911255   35.054420   18.065782
 530 Q     0.6645    0     0.000   27.401029   37.095324   16.081569
 531 Q    -1.3290    0     0.000   27.117570   35.715824   16.780768
 532 Q     0.6645    0     0.000   38.210262   30.670255   18.594905
 533 Q     0.6645    0     0.000   36.377228   31.747399   20.579118
 534 Q    -1.3290    0     0.000   37.681139   31.804091   19.558665
 535 Q     0.6645    0     0.000   22.260974   29.045091   32.805646
 536 Q     0.6645    0     0.000   19.766535   30.481283   31.993063
 537 Q    -1.3290    0     0.000   21.335008   29.989954   31.860783
 538 Q     0.6645    0     0.000   12.982419    7.691185   34.128454
 539 Q     0.6645    0     0.000   13.417056    6.311685   31.785194
 540 Q    -1.3290    0     0.000   13.152494    7.577802   32.578879
 541 Q     0.6645    0     0.000   15.061117   33.656022    7.162062
 542 Q     0.6645    0     0.000   12.339912   33.637125    7.332137
 543 Q    -1.3290    0     0.000   13.643823   33.599331    6.519555
 544 Q     0.6645    0     0.000   22.979070   31.596221    2.891281
 545 Q     0.6645    0     0.000   22.657816   30.235618    5.461309
 546 Q    -1.3290    0     0.000   22.317666   30.613563    3.930630
 547 Q     0.6645    0     0.000   34.846550   15.949289    8.749432
 548 Q     0.6645    0     0.000   34.638680   16.402823    5.914843
 549 Q    -1.3290    0     0.000   35.318981   15.873700    7.199857
 550 Q     0.6645    0     0.000   25.057769   35.980386   28.572659
 551 Q     0.6645    0     0.000   26.739625   38.437030   28.723837
 552 Q    -1.3290    0     0.000   25.435714   37.435475   29.007296
 553 Q     0.6645    0     0.000    9.675398   22.563330   30.670255
 554 Q     0.6645    0     0.000   11.716302   22.468844   32.654468
 555 Q    -1.3290    0     0.000   10.620261   21.788542   31.690707
 556 Q     0.6645    0     0.000   27.060878   26.909700   29.782084
 557 Q     0.6645    0     0.000   25.095563   24.925488   29.026193
 558 Q    -1.3290    0     0.000   26.267193   25.643584   29.952159
 559 Q     0.6645    0     0.000   35.375673   30.481283   26.569549
 560 Q     0.6645    0     0.000   33.504844   29.517522   28.704940
 561 Q    -1.3290    0     0.000   33.939481   30.160029   27.268748
 562 Q     0.6645    0     0.000   16.931946   36.774071   12.283220
 563 Q     0.6645    0     0.000   18.027987   38.437030    9.845473
 564 Q    -1.3290    0     0.000   16.931946   37.945701   11.036001
 565 Q     0.6645    0     0.000    5.669178   25.832556   22.487741
 566 Q     0.6645    0     0.000    4.421959   24.018419   24.056214
 567 Q    -1.3290    0     0.000    4.951082   24.528645   22.733405
 568 Q     0.6645    0     0.000   20.201172   13.152494   41.555078
 569 Q     0.6645    0     0.000   21.505083   13.624925   38.871667
 570 Q    -1.3290    0     0.000   20.276761   13.379261   39.911016
 571 Q     0.6645    0     0.000   19.426385    4.988877   26.153810
 572 Q     0.6645    0     0.000   20.768090    2.683411   27.457721
 573 Q    -1.3290    0     0.000   20.598015    3.873939   26.399474
 574 Q     0.6645    0     0.000    2.570028   12.887932   29.404139
 575 Q     0.6645    0     0.000    1.436192   14.947734   27.401029
 576 Q    -1.3290    0     0.000    2.267671   13.624925   28.024639
 577 Q     0.6645    0     0.000   11.376151   18.727186    6.462863
 578 Q     0.6645    0     0.000   14.191843   18.141371    5.574692
 579 Q    -1.3290    0     0.000   13.001316   18.594905    6.595144
 580 Q     0.6645    0     0.000   41.007057   26.304988   18.878364
 581 Q     0.6645    0     0.000   38.928358   26.890803   21.127138
 582 Q    -1.3290    0     0.000   39.495276   26.720728   19.577563
 583 Q     0.6645    0     0.000   32.522187   32.541084   21.996412
 584 Q     0.6645    0     0.000   33.467050   30.481283   23.527090
 585 Q    -1.3290    0     0.000   33.467050   31.350557   22.242077
 586 Q     0.6645    0     0.000   28.213611   30.670255   13.587131
 587 Q     0.6645    0     0.000   27.533310   33.485947   13.927282
 588 Q    -1.3290    0     0.000   28.062433   32.182036   13.076905
 589 Q     0.6645    0     0.000    4.686521   12.094247   20.919268
 590 Q     0.6645    0     0.000    2.532233   10.714747   19.501974
 591 Q    -1.3290    0     0.000    3.155843   11.905275   20.371248
 592 Q     0.6645    0     0.000   11.432843   41.838537   12.094247
 593 Q     0.6645    0     0.000   13.114699   39.684249   11.565124
 594 Q    -1.3290    0     0.000   11.943069   40.364550   12.321014
 595 Q     0.6645    0     0.000    6.349480   33.731611   27.684488
 596 Q     0.6645    0     0.000    7.785672   36.282742   28.175817
 597 Q    -1.3290    0     0.000    7.351035   35.016625   27.363234
 598 Q     0.6645    0     0.000    6.236096    8.125822   28.572659
 599 Q     0.6645    0     0.000    4.875493   10.431288   27.287645
 600 Q    -1.3290    0     0.000    5.177850    8.862816   27.627796
 601 Q     0.6645    0     0.000    4.610932   31.010406   21.202727
 602 Q     0.6645    0     0.000    7.483315   30.708050   21.335008
 603 Q    -1.3290    0     0.000    6.009329   30.254515   20.957063
 604 Q     0.6645    0     0.000   22.053104   19.086234   35.753618
 605 Q     0.6645    0     0.000   19.785433   20.012200   37.340988
 606 Q    -1.3290    0     0.000   21.297214   19.936611   36.906351
 607 Q     0.6645    0     0.000   33.863892   20.503529   24.642029
 608 Q     0.6645    0     0.000   36.093769   20.881474   22.714508
 609 Q    -1.3290    0     0.000   35.205598   21.221624   24.037316
 610 Q     0.6645    0     0.000   35.300084   28.100228    7.634494
 611 Q     0.6645    0     0.000   32.616673   27.306543    6.632939
 612 Q    -1.3290    0     0.000   33.863892   27.363234    7.653391
 613 Q     0.6645    0     0.000   28.648248   33.467050   30.292310
 614 Q     0.6645    0     0.000   30.556872   31.955269   31.804091
 615 Q    -1.3290    0     0.000   30.008851   33.126899   30.859228
 616 Q     0.6645    0     0.000   23.451501    3.930630   16.742974
 617 Q     0.6645    0     0.000   22.279871    6.519555   18.027987
 618 Q    -1.3290    0     0.000   23.357015    5.253439   17.782323
 619 Q     0.6645    0     0.000    1.398397   23.054659   12.585576
 620 Q     0.6645    0     0.000    3.080254   22.960173   14.853247
 621 Q    -1.3290    0     0.000    2.664514   22.582227   13.379261
 622 Q     0.6645    0     0.000   18.651597   20.919268    1.303911
 623 Q     0.6645    0     0.000   18.670494   22.752303    3.628274
 624 Q    -1.3290    0     0.000   19.237412   21.656261    2.664514

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.094942920887     0.00000000     0.00000000
 H      1   2   0     1.070934171646   106.67641630     0.00000000
 C      1   2   3     1.475499915283   112.90138376   235.36175343
 H      4   1   2     1.141796829563   104.29914173   188.59677722
 H      4   1   2     1.106028932714   113.98185880   303.56545061
 C      4   1   2     1.512977197449   108.89966068    66.61184462
 H      7   4   1     1.131105653774   107.24009359   319.47106883
 H      7   4   1     1.130044246921   115.67618340   204.27765130
 C      7   4   1     1.444091409849   110.64116375    82.93286851
 H     10   7   4     1.151911454930   111.41258153   107.20054054
 H     10   7   4     1.053090689352   117.61438263   337.65153283
 O     10   7   4     1.439652735905   108.38747544   225.10639759
 H     13  10   7     0.959479025305   104.63911229   117.33894388
 O      1   2   3     1.432340741584   107.20886474   113.34568556
 H     15   1   2     0.978059302906   113.14310877   299.84535087
 O     12  10   7     2.902585054740   133.19369861   102.95977859
 H     17  12  10     0.999049548321    62.34821810   330.95921034
 H     17  12  10     0.931879820578   122.04602963   244.65503229
 O     18  17  12     2.893613657695    80.83402389   122.07450730
 H     20  18  17     0.906531852722    88.29167648   243.42630375
 H     20  18  17     0.948472456110    12.31118015    32.04406373
 O      5   4   1     3.236989341966   136.05205454   127.12437617
 H     23   5   4     1.028494044708   141.88931424    46.56240695
 H     23   5   4     0.991866926558    51.38097495   357.27627578
 O      6   4   1     2.986184856971   131.35872362    50.95508513
 H     26   6   4     0.951630180270    75.56487835   144.56611780
 H     26   6   4     0.939414711403    70.57835179    33.06171667
 O      9   7   4     2.557127294446   165.47434254   258.45973688
 H     29   9   7     0.997246208316    69.87036810   115.85470907
 H     29   9   7     1.021665307231   114.06937470   207.84251832
 O     15   1   2     2.829646621047   122.95564822    85.49293922
 H     32  15   1     1.012422836566   105.81188658   141.89559264
 H     32  15   1     0.949420876113     4.14455338   168.57118736
 O     17  12  10     2.799392791303    67.24013991   158.38638444
 H     35  17  12     0.962133046933    36.41403384   297.51602657
 H     35  17  12     0.957914401186   119.37555076   218.86550237
 O     16  15   1     1.914523439397   167.28532942   146.35979717
 H     38  16  15     0.968762096699   135.88128879    46.55364067
 H     38  16  15     0.975807358037    88.70259568   167.44010092
 O     15   1   2     2.813272116238   135.55909406   190.13003215
 H     41  15   1     0.956399498118   113.47726791   147.91105929
 H     41  15   1     0.965660395791    17.43183212    64.86724804
 O     41  15   1     2.726572940524   114.97171684   269.60600400
 H     44  41  15     0.962912249377    11.90284528    73.58202182
 H     44  41  15     1.018724692937   116.11637876    63.25486411
 O     31  29   9     1.621665810209   166.18913344   201.32657729
 H     47  31  29     1.027715914054    85.75724218    20.01479310
 H     47  31  29     0.994836670012   123.97251144   262.72898566
 O     25  23   5     1.968273354999   139.53552579   154.57541662
 H     50  25  23     0.947681381056   132.55936709   252.82100757
 H     50  25  23     0.967677632272   102.00000448   111.58841692
 O     29   9   7     3.001899398714    98.73613904    25.00040475
 H     53  29   9     0.968194195397   119.32369969   222.84300170
 H     53  29   9     0.978212655817    16.79762760   181.31340676
 O     13  10   7     3.199890623131   128.32289720   245.11657274
 H     56  13  10     0.953886785735    26.88187889   221.41260751
 H     56  13  10     0.933005894944   108.08324878   137.18860572
 O      2   1   3     2.731794282152   107.89089257   350.68190986
 H     59   2   1     0.958227530391    86.99997395    48.29001603
 H     59   2   1     0.997697348899   134.13182742   151.36865039
 O     38  16  15     3.145361664420    89.27020907   279.20275200
 H     62  38  16     1.006081507632   106.19501074   228.97917319
 H     62  38  16     0.941381962861    13.80127543   248.07773869
 O     57  56  13     2.313309317839   132.93181601   174.99639002
 H     65  57  56     0.975909831900    76.78229020    47.34158312
 H     65  57  56     1.003045362882   128.63407987   145.47043048
 O     21  20  18     2.145460323567   173.95127111   349.08483334
 H     68  21  20     0.986610358754    80.21615482    53.87056134
 H     68  21  20     0.950157881618   112.53924597   306.55607623
 O     51  50  25     1.777526371112   168.41310498    72.97986262
 H     71  51  50     0.990656348084    88.45102856   163.96105858
 H     71  51  50     0.981936861514   103.28876425    53.52372226
 O     72  71  51     1.831010649887   178.40554097   168.60673276
 H     74  72  71     1.010395961987    98.47325339    30.92523861
 H     74  72  71     1.003693180210    99.01290981   135.21412601
 O     26   6   4     2.900775758310    98.71097782   260.99615426
 H     77  26   6     0.964727940924   126.99346500     1.99164680
 H     77  26   6     0.925094589758    19.60659302     8.43694042
 O     78  77  26     1.868341510538   146.03460483   220.01484120
 H     80  78  77     0.968968523741   124.70372564   353.38966398
 H     80  78  77     0.966126285741   111.26293649   124.01435239
 O     33  32  15     2.003247363657   133.75857670   186.85338052
 H     83  33  32     0.941222609163    79.12908091   120.32796989
 H     83  33  32     0.959635347411   145.81755911    29.87034875
 O     19  17  12     3.499642838919    84.58430123   210.51770397
 H     86  19  17     0.988989383158   127.61923984    74.13223839
 H     86  19  17     0.943927963353    12.60428565    58.78999279
 O     19  17  12     1.861209284310   153.23506439   253.29522781
 H     89  19  17     0.953729521405   130.79656607   253.44764959
 H     89  19  17     0.993025679426   108.23699879   114.73835266
 O     14  13  10     1.735396208363   158.42349710   271.99640511
 H     92  14  13     0.962236977049   111.03583221   121.50982602
 H     92  14  13     0.948314293892   132.91601694   255.23576904
 O     26   6   4     2.747908295413   163.20879354    32.54391043
 H     95  26   6     0.959270556204     9.64852611   175.84521745
 H     95  26   6     0.961873172513   107.01407409   117.02832617
 O     40  38  16     1.968222548392   164.59466918    58.63057739
 H     98  40  38     0.981631295345   101.60313672     3.69892456
 H     98  40  38     0.996443676281    81.03261936   259.83801841
 O     24  23   5     2.083722630294   163.43957650    51.27648515
 H    101  24  23     0.987420882907   124.68309932   196.45152501
 H    101  24  23     0.966850557222   119.08715117   335.82647286
 O     29   9   7     2.955740178026    82.65704844   285.79427851
 H    104  29   9     0.969226495717    27.55592615    14.89811172
 H    104  29   9     0.965867485735   129.93546693    33.63762860
 O    100  98  40     1.633187068281   160.84735350   317.26767058
 H    107 100  98     1.020637055961   106.92626462   213.82026112
 H    107 100  98     0.945039681707   106.98624852   331.38205447
 O      8   7   4     2.561503464764   128.59783080   168.70325520
 H    110   8   7     1.008612908900   120.26455631   230.05948298
 H    110   8   7     0.973704267219    72.06119068   328.67916525
 O     18  17  12     1.740718242565   163.49435551   134.23080508
 H    113  18  17     0.966333275842   130.70432093   306.59402453
 H    113  18  17     0.976575649911   127.76558131   110.04430569
 O     28  26   6     2.064122089412   164.95502055   213.10302602
 H    116  28  26     0.965867485735   132.27032942   175.34108363
 H    116  28  26     0.950105257327   107.72302213    51.92691059
 O     52  50  25     1.801138528820   166.78970078   181.86780842
 H    119  52  50     0.952102935611    97.13500481   323.71657634
 H    119  52  50     0.935788437629    98.79121909   221.03419555
 O     24  23   5     2.914069319697    81.60629727   111.71914721
 H    122  24  23     0.914877040919    65.77080373   352.53264216
 H    122  24  23     0.957235603182   159.74770532   305.20654922
 O     69  68  21     1.900999736981   161.97527461    94.22647421
 H    125  69  68     0.963898334888   143.11465920   148.06538732
 H    125  69  68     0.978365984691   113.28441776   350.56168958
 Q     58  56  13     2.409917011019   130.31385627    99.54287655
 Q    128  58  56     1.599593698412   126.84328166     5.65635894
 Q    129 128  58     0.858894638474    22.10459158   282.17672302
 Q     37  35  17     5.209558522562   125.54671647   220.35346949
 Q    131  37  35     1.510695204202    90.25044057   217.40317712
 Q    132 131  37     0.835104783845    27.64158394   133.19155040
 Q     42  41  15     4.753314632969   128.59356731   138.58461891
 Q    134  42  41     1.629018109169    52.95918097    30.82659010
 Q    134  42  41     0.872868833216    32.77265726    19.44749726
 Q     58  56  13     4.310394413508    87.40189472   197.65430273
 Q    137  58  56     1.568374955169    79.37386431   211.42711594
 Q    137  58  56     0.859418407995   105.90541363   211.89234694
 Q    122  24  23     4.312876070559    85.70655640   125.99211071
 Q    140 122  24     1.514232478849   153.75983760   212.36804617
 Q    140 122  24     0.828613299435   179.38410074   215.92145088
 Q    129 128  58     5.193707731477   113.53959040    32.45912115
 Q    143 129 128     1.471665722914    42.33782842   154.42946603
 Q    143 129 128     0.814984662432    38.07218304   198.75286916
 Q    137  58  56     3.496455347920   112.79304404    75.73868259
 Q    146 137  58     1.528594125332    52.44624860   292.66437966
 Q    146 137  58     0.833306666240    76.01759832   283.57436158
 Q     65  57  56     2.147300631025   117.24832106   308.42798158
 Q    149  65  57     1.630858669536   139.15609621    88.23391836
 Q    149  65  57     0.878692210049   138.14643747   121.58836368
 Q     21  20  18     5.273139482320   102.74762720   187.67734043
 Q    152  21  20     1.471801617067   120.54616759   174.28286445
 Q    153 152  21     0.813695274658    27.37357710    55.28122398
 Q     95  26   6     2.927575788942   113.61327730   289.98851764
 Q    155  95  26     1.513935269422    27.66121962   268.05886084
 Q    155  95  26     0.826196102629    51.31537934   258.78906613
 Q     90  89  19     3.352193311848    85.21304280   126.19920313
 Q    158  90  89     1.547707982793    45.25591966   357.70402615
 Q    158  90  89     0.837257427557    69.75063113     8.64823470
 Q     81  80  78     3.326770205470   161.34073080   144.76274616
 Q    161  81  80     1.671556161186   162.30544817   160.25996925
 Q    161  81  80     0.890954544295   169.85946739   252.96389905
 Q     85  83  33     4.446166888456   166.63819413    97.30798178
 Q    164  85  83     1.528594125332    57.06608079   351.48015455
 Q    165 164  85     0.826619622317    27.86083619   311.88001838
 Q    147 146 137     2.905236651290   154.12745217   293.43505739
 Q    167 147 146     1.549257886861    92.29450114   230.72328220
 Q    167 147 146     0.864233764672    72.07870657   248.04656496
 Q    138 137  58     1.904468429772   171.84274387   192.23031401
 Q    170 138 139     1.466321929182   114.79894427   181.54440542
 Q    171 170 138     0.808022276921    27.89006554   346.17238049
 Q     81  80  78     4.105179655021   116.55342930   238.72412734
 Q    173  81  80     1.524565511875    72.50865734   138.93079226
 Q    173  81  80     0.833186653758    85.29261982   116.39982217
 Q    102 101  24     2.113338590950    85.97975993   221.84167809
 Q    176 102 101     1.619289967856   177.98884190   138.51071238
 Q    177 176 102     0.867986175005    22.28946645   245.97797016
 Q     86  19  17     1.744792251244    87.73146591   273.32731112
 Q    179  86  19     1.582908714993   175.36120268   197.66245191
 Q    180 179  86     0.865158944934    24.75726248    70.56896576
 Q     49  47  31     4.494196257397    84.26854593   242.89104504
 Q    182  49  47     1.517300233968   109.43989787    31.27959455
 Q    183 182  49     0.832706430863    25.31880275   280.71605387
 Q    120 119  52     5.906496423431   116.23692086   169.06416410
 Q    185 120 119     1.550806241927    49.77283548   281.80355606
 Q    185 120 119     0.844097150807    72.05017191   272.38229026
 Q     73  71  51     4.280023364422   133.68528782   141.50450668
 Q    188  73  71     1.492280134559    67.31049674   277.02088769
 Q    188  73  71     0.812096053432    41.26593172   279.87120673
 Q    161  81  80     3.963811297224    90.04562220    10.74079316
 Q    191 161  81     1.578258533954    43.87898683   128.34092447
 Q    192 191 161     0.836660026534    22.49448327    38.94794735
 Q     80  78  77     1.829644774266   118.86452765   238.63611825
 Q    194  80  78     1.459931505243   140.48214174    33.16751300
 Q    194  80  78     0.812711510931   165.71551670     3.64569876
 Q     94  92  14     5.280284083267   162.05968137    86.16093172
 Q    197  94  92     1.539123126978   116.22812231   201.74061384
 Q    197  94  92     0.845517592957   129.07853440   174.13534271
 Q    148 146 137     3.468284878726    97.19538002   156.10178304
 Q    200 148 146     1.538830724934    17.71598020    32.36304991
 Q    200 148 146     0.828190799273    40.27809096    20.11728868
 Q    157 155  95     3.749693320793    96.09248234   180.09367926
 Q    203 157 155     1.547449514524   109.41201809   291.05695265
 Q    204 203 157     0.845517592957    25.88772725   179.08207537
 Q    198 197  94     2.104328871636   113.65485781    37.88488129
 Q    206 198 197     1.460719001040    67.27394913   108.60119410
 Q    206 198 197     0.803305670340    57.16023320   137.91893703
 Q    204 203 157     2.137615493956   154.85562655   301.98895434
 Q    209 204 203     1.541622521890    68.53674773    55.15251363
 Q    209 204 203     0.825711814134    68.48585506    82.82176578
 Q    155  95  26     4.536628704225   148.22210658    67.04805821
 Q    212 155  95     1.544344521148    83.49353903   255.88467769
 Q    213 212 155     0.854985379992    25.60727413   340.12095413
 Q     54  53  29     4.197880417544    97.83845623   277.68001438
 Q    215  54  53     1.599187293596    49.29960670   197.30942797
 Q    215  54  53     0.853287759200    29.25591403   186.11614179
 Q    215  54  53     2.930136515591   117.13942045    35.88545714
 Q    218 215  54     1.660903368652    84.72881945   236.80960901
 Q    218 215  54     0.906311204830    76.25449460   214.37870619
 Q    171 170 138     5.399759253893   104.71121500   272.54957952
 Q    221 171 170     1.697468703688    21.93642315    28.91092915
 Q    221 171 170     0.896771988858     3.13630181   108.19626703
 Q    180 179 181     2.479314421367   156.55027240    95.60606261
 Q    224 180 179     1.530947419084    73.46437055    71.29662502
 Q    225 224 180     0.842140130857    25.15491632     5.05891772
 Q    146 137  58     2.765971800290   101.07404893    75.62954922
 Q    227 146 137     1.479797283414   108.84202308   276.17555048
 Q    228 227 146     0.818107572389    26.49335897   192.20332433
 Q    161  81  80     3.640686748403    84.51168008   285.00296321
 Q    230 161  81     1.679106905471    77.29175964   222.16836442
 Q    231 230 161     0.890224690738    20.23802745   234.40768773
 Q    226 225 224     1.804134141354   112.73597376   113.17572626
 Q    233 226 225     1.493084056576   150.12644375   284.57834952
 Q    234 233 226     0.819390017025    26.95597752   178.73960481
 Q     76  74  72     2.339658094680   155.33220779   213.76863148
 Q    236  76  74     1.554766863552    72.25961419   127.40418711
 Q    237 236  76     0.828794305000    24.21534307    25.51316483
 Q    178 177 176     2.775986311205    94.91638214   255.23007060
 Q    239 178 177     1.522103807235   134.21212300    22.73775882
 Q    240 239 178     0.821827232452    24.13027735   305.85543382
 Q    130 129 128     3.389896753590   108.38688479   252.20678438
 Q    242 130 129     1.565407295243    25.38769214   310.96860043
 Q    242 130 129     0.843326745692    47.34134260   295.94828263
 Q     39  38  16     7.426237270651   141.86112873   122.90770374
 Q    245  39  38     1.523482851889    19.00398460   316.34917394
 Q    245  39  38     0.820487659871     7.96194209    92.81708607
 Q    182  49  47     2.091817391648    70.35401429   170.02978507
 Q    248 182  49     1.513439790676    94.01019946    90.18581855
 Q    249 248 182     0.827888881433    25.13678391     1.56134375
 Q    172 171 170     2.278618002211    91.05811136   200.13776557
 Q    251 172 171     1.513175469005   165.94994154    12.44704346
 Q    252 251 172     0.824621125124    25.56846572   265.37361353
 Q    242 130 129     2.497879100357   120.81142540   101.29829354
 Q    254 242 130     1.477700916965    67.29368726   190.77478742
 Q    255 254 242     0.824742384021    26.73888425   329.42624044
 Q    203 157 155     3.822721543613    70.39988976   202.96415513
 Q    257 203 157     1.495760676044    61.10170555   266.87359387
 Q    258 257 203     0.822435407798    25.29695952   150.33190000
 Q    118 116  28     2.480826475189   140.32244417   290.68321908
 Q    260 118 116     1.448378403595    74.46912630   130.14645680
 Q    260 118 116     0.817129120764    48.87756238   146.41745703
 Q    240 239 178     2.945318318960   136.87426726   234.27778825
 Q    263 240 239     1.568279311857   101.99668889    72.90034424
 Q    264 263 240     0.859069263797    24.88227958   186.28272730
 Q    104  29   9     1.728930305131   120.34322945   240.16136085
 Q    266 104  29     1.499533260718   123.73498415   200.90867194
 Q    267 266 104     0.816639455329    26.98010369   182.99584405
 Q    148 146 137     2.883088621600   137.08836670   221.89146526
 Q    269 148 146     1.420316866055   109.47171832    64.97779726
 Q    269 148 146     0.800312438989   120.16110618    35.04811788
 Q    249 248 182     3.470144089227   112.00377483   306.73866051
 Q    272 249 248     1.509602596712    74.84972840   163.88581727
 Q    272 249 248     0.837914076741    79.85217577   190.35649228
 Q     87  86  19     4.552460872978   102.10555625   247.58669448
 Q    275  87  86     1.610000000000    76.19293170   279.89894573
 Q    275  87  86     0.868619594529    62.10592504   261.33955534
 Q    171 170 138     2.242320226908   142.35377691   135.53916860
 Q    278 171 170     1.512415286884    75.59279314   137.74921727
 Q    279 278 171     0.828311535595    24.79118505   315.55687641
 Q    199 197  94     3.632850120773   105.64213583   281.04935866
 Q    281 199 197     1.553705248752    86.83128979    69.83502333
 Q    282 281 199     0.855160803592    25.64346550   247.58922340
 Q    103 101  24     2.218873588107   168.81900547   206.82056689
 Q    284 103 101     1.541460346555    79.59541259    39.30184981
 Q    285 284 103     0.831203946093    23.54477957   283.58872011
 Q    229 228 227     1.951691573994    87.51245634    93.40342867
 Q    287 229 228     1.538635759366   122.24517944   286.32386995
 Q    288 287 229     0.837436564762    24.87201293   193.36808754
 Q    228 227 146     2.189177927899   162.63556376    53.89806709
 Q    290 228 227     1.662197340871    77.04947924   180.15386750
 Q    291 290 228     0.878236870098    20.69600154    67.58769917
 Q    134  42  41     4.931896187066   102.16285363   179.78731860
 Q    293 134  42     1.518617792600    82.76224622   332.48815273
 Q    293 134  42     0.840297566342    59.46422977   321.40430841
 Q    216 215  54     2.311406498217   159.01036343   309.86283857
 Q    296 216 215     1.584108582137    67.68453876   255.13364860
 Q    296 216 215     0.858545281275    66.19414025   229.76898796
 Q    257 203 157     2.272993620757   133.58616860    76.96619076
 Q    299 257 203     1.525844028726    69.78547459   340.98709557
 Q    300 299 257     0.834565755348    24.65796432    74.99333126
 Q     62  38  16     1.713796954134   135.81197417    76.53112798
 Q    302  62  38     1.604649494438   134.41153234   214.04752213
 Q    303 302  62     0.854517407664    24.50400370   230.81482034
 Q     37  35  17     2.754051560883   150.00429382    86.70396443
 Q    305  37  35     1.486203216253   100.79762350   324.92707763
 Q    306 305  37     0.828613299435    27.75513911   306.33100461
 Q     56  13  10     1.906541371175   100.17953115   272.66376100
 Q    308  56  13     1.638322312611   142.75801475   228.68225046
 Q    309 308  56     0.849352694703    22.50976932   222.52267740
 Q    140 122  24     2.551195798052    92.22876193   320.21444459
 Q    311 140 122     1.476143624449    63.07846941   130.88648895
 Q    311 140 122     0.818657437516    88.68857805   122.67918332
 Q    196 194 195     2.025166659809   115.52437832   229.28503949
 Q    314 196 194     1.643471934655   139.06292699   196.21856688
 Q    315 314 196     0.860116271210    21.29076419   192.83810213
 Q    235 234 233     2.000649894409   108.81129082   259.25078715
 Q    317 235 234     1.587639757628   170.67091446   182.84526659
 Q    317 235 234     0.860755482120   165.06541247    24.27703594
 Q    204 203 157     3.253628743419   124.08598472    92.90058569
 Q    320 204 203     1.488421983175    64.48252981   210.48058902
 Q    321 320 204     0.824196578493    27.48407343   179.28007614
 Q    143 129 128     2.327251597915   114.24747689   251.89307396
 Q    323 143 129     1.433910736413    83.29029363   225.48270791
 Q    323 143 129     0.801872807869   104.72371635   209.14514342
 Q    222 221 171     2.154135557480   147.09032965   241.16561938
 Q    326 222 221     1.519671017030    57.06921777   294.28493390
 Q    326 222 221     0.844274836768    45.46162054   263.84818211
 Q    195 194  80     2.451183387672   169.28804550   298.46308441
 Q    329 195 196     1.573594611074    81.00292013   348.89453701
 Q    330 329 195     0.836361166004    21.65583542   141.56655967
 Q    122  24  23     1.798805158987    73.76844035   134.87200982
 Q    332 122  24     1.628772543973   126.21980801   104.68519485
 Q    333 332 122     0.867813343986    21.30202082   146.17425213
 Q    135 134  42     2.055358849447   146.87920317    62.37653041
 Q    335 135 134     1.516575088810    67.94226824   215.25533397
 Q    335 135 134     0.825408989532    55.18034759   190.62310847
 Q    272 249 248     2.539625956711    97.81743304    81.12348272
 Q    338 272 249     1.542108945568    78.32378510   333.76292814
 Q    338 272 249     0.844866853415    83.77390081   358.75742005
 Q    334 333 332     1.861961331500    77.18130139   246.47988342
 Q    341 334 333     1.630153367018   156.31904233   290.42660346
 Q    341 334 333     0.871148666991   176.21120162   349.77494286
 Q    183 182  49     4.194389109274   103.20500616   119.38209591
 Q    344 183 182     1.562497999999    23.13689007   176.09513393
 Q    345 344 183     0.859941858500    24.77375429   276.29051524
 Q    331 330 329     4.244949940812   107.36807439   149.28565336
 Q    347 331 330     1.505024916737    80.91664982   316.61778692
 Q    347 331 330     0.824863625092   105.45693351   313.73004310
 Q    305  37  35     2.673013280925    77.23794906    87.19330268
 Q    350 305  37     1.486135929180    62.17395385   217.84897844
 Q    351 350 305     0.830541991714    26.73993118   347.23933769
 Q    283 282 281     3.492763948508   102.86615109   133.18833624
 Q    353 283 282     1.555184876470    13.41433587   220.07504368
 Q    354 353 283     0.856621269874    25.36260374   155.46090021
 Q    143 129 128     2.689256402800   142.05391581   359.32983248
 Q    356 143 129     1.529509725370    63.29623592    27.23257415
 Q    357 356 143     0.838450952650    24.69872178    21.50819774
 Q    110   8   7     2.081682012220   138.94779093   118.31113618
 Q    359 110   8     1.574484042472   156.95870480   251.42884986
 Q    360 359 110     0.855745289207    23.09221773   247.48196570
 Q    355 354 353     2.250555486985    95.51557053    88.88206241
 Q    362 355 354     1.541979247591   150.79627457    67.01290211
 Q    363 362 355     0.830782763423    23.52237884   167.93118832
 Q    207 206 198     2.617899921693   124.39558841   230.16278224
 Q    365 207 206     1.549354704385    69.77815352    41.68002250
 Q    365 207 206     0.845813218152    46.88376455    50.33882108
 Q    335 135 134     2.491766441704    75.25505901    35.44696954
 Q    368 335 135     1.590314434318    82.09635681   200.90451562
 Q    368 335 135     0.868446889568    63.13721576   216.12004157
 Q    136 134  42     2.262631211665    90.17696623   293.01217655
 Q    371 136 134     1.525811259626   167.28604896   166.39377975
 Q    372 371 136     0.830301150186    25.41264794   205.54972090
 Q    246 245  39     2.778236850954   168.44407831   223.99555935
 Q    374 246 247     1.546770829826    60.05614513    64.43123631
 Q    375 374 246     0.853814968245    25.20665840    11.44247606
 Q     87  86  19     2.652715589731    93.69778966   138.40051714
 Q    377  87  86     1.562977926907    61.01400706   352.34074937
 Q    377  87  86     0.842496290793    84.18585347   348.72978991
 Q     98  40  38     2.121249631703    92.78004675    92.89214170
 Q    380  98  40     1.494958193395   132.59275441   307.24567600
 Q    381 380  98     0.821522975942    25.52202730   225.40061713
 Q    291 290 228     2.174994252866   154.28770813   224.55695676
 Q    383 291 290     1.464615990627    96.79674762   129.71310177
 Q    383 291 290     0.811726554943    77.66695763   111.86293390
 Q    206 198 197     2.434522540458   129.79701471   315.25350523
 Q    386 206 198     1.496195174434    67.93742486    44.37232356
 Q    386 206 198     0.814248119433    46.44135706    61.55883855
 Q    176 102 101     2.296823893989    69.72031255   153.06986765
 Q    389 176 102     1.479256570038    97.82883273    66.27141639
 Q    390 389 176     0.826861536172    27.03362183   331.66275791
 Q    374 246 247     2.322541711143   143.47099816   292.90957820
 Q    392 374 246     1.503861695769    74.02970923   249.65836204
 Q    392 374 246     0.825711814134    61.51941945   225.90761891
 Q    212 155  95     2.435672391764   127.38534217   352.37961193
 Q    395 212 155     1.505888442083    89.99843789   244.32094119
 Q    395 212 155     0.835284382710   109.55907325   264.21776880
 Q    370 368 335     2.589440093920    88.48130482   110.06938271
 Q    398 370 368     1.388452375849   117.94410259    51.26239686
 Q    399 398 370     0.788796551717    31.00763286   118.11074438
 Q    166 165 164     1.910261762168   107.87580799   110.65056864
 Q    401 166 165     1.580949082039   150.75927600   226.28323036
 Q    402 401 166     0.838689453850    22.62335506   167.75715257
 Q    332 122  24     3.143214914701    82.28222790   238.42740993
 Q    404 332 122     1.590251552428    98.32589304   319.39986783
 Q    404 332 122     0.860929730001   114.15619412   300.19743778
 Q    158  90  89     2.611723568833   145.52049478   126.82061143
 Q    407 158  90     1.533818763740   121.71021370    96.80920253
 Q    407 158  90     0.821583836258    96.45415966   104.58785170
 Q    184 183 182     1.977776529338    83.61326758   234.27693379
 Q    410 184 183     1.516476178514   128.90935725    77.87749144
 Q    410 184 183     0.842080756222   154.45142081    84.30451694
 Q    122  24  23     2.157985171404    68.00020094   223.74878640
 Q    413 122  24     1.634472391936   129.91270379    89.38077617
 Q    413 122  24     0.867525215772   136.57661096   117.61791445
 Q     48  47  31     2.456257315511   138.62981978   186.83075728
 Q    416  48  47     1.544603508995    60.14936494   129.48728842
 Q    416  48  47     0.843504593941    64.32095306   156.21684079
 Q    400 399 398     1.923876295399   121.51699990   251.48924999
 Q    419 400 399     1.646632928129   160.03338269   258.63118282
 Q    420 419 400     0.882553114549    21.71636883   157.29133547
 Q     50  25  23     2.153740931496   105.53417293    12.98421223
 Q    422  50  25     1.572513910908   146.49404983   115.23527647
 Q    422  50  25     0.835523787812   139.80728576   148.55336665
 Q    213 212 155     2.437601279947   172.23749469   123.95158424
 Q    425 213 214     1.531992167082   155.57607884    23.22737007
 Q    425 213 214     0.827103379270   131.63521254    43.30592855
 Q    310 309 308     1.997648617750    94.60765050   227.00465753
 Q    428 310 309     1.510695204202   178.05527279   122.60073375
 Q    429 428 310     0.823468275042    25.68389881   304.72357405
 Q    160 158  90     2.275192299565   116.26592068   183.74803733
 Q    431 160 158     1.534861557275   117.17170475   209.28368914
 Q    431 160 158     0.832586331860   141.63186605   208.94916446
 Q    432 431 160     2.287662562530   110.92629665   202.17783868
 Q    434 432 431     1.493753661083   162.18789997   276.09247030
 Q    435 434 432     0.829819257429    26.49087287   184.01604074
 Q    214 213 212     1.885868500188    97.32229436   262.07526729
 Q    437 214 213     1.543826415113   129.80641187    60.29339460
 Q    437 214 213     0.843326745692   153.99629734    46.50912046
 Q    417 416  48     2.045213925241   119.53568228   252.13048490
 Q    440 417 416     1.534959282848    67.00456187   207.61345299
 Q    441 440 417     0.840238061504    24.65012969   284.22748133
 Q    144 143 129     3.396041813641   160.68735855   115.18666291
 Q    443 144 143     1.536229149574    86.72549008   268.99671632
 Q    443 144 143     0.827163828996   106.12972605   286.57926020
 Q    238 237 236     2.600519178933    83.27215969    73.77078901
 Q    446 238 237     1.438957956300   156.42816658   219.97484646
 Q    446 238 237     0.775693238336   134.40538743   253.53201240
 Q    316 315 314     1.925850461484   108.47443399   236.82199676
 Q    449 316 315     1.620771421268   154.66264986    78.11273949
 Q    449 316 315     0.867755725997   169.75055998     8.92083564
 Q    346 345 344     3.383873520095    97.61475081   209.96706840
 Q    452 346 345     1.570031846811    33.58898701   150.92194377
 Q    453 452 346     0.847230783199    25.48000938   239.57207134
 Q    442 441 440     1.917785180879   110.20711638   210.84252278
 Q    455 442 441     1.663911055315   158.06403346   240.86329252
 Q    456 455 442     0.870919054792    19.27510396   179.72431457
 Q    452 346 345     2.375078946056    76.32979181   253.82526093
 Q    458 452 346     1.550774000298    64.97068188    24.09435405
 Q    459 458 452     0.845103543952    25.29576328   127.87695372
 Q    436 435 434     2.214023486777   104.40956795   157.69609145
 Q    461 436 435     1.607358080827   154.04543057   278.95879913
 Q    461 436 435     0.872983390449   171.44491882   204.55765580
 Q    360 359 110     2.289650628371   129.58916763    30.56644947
 Q    464 360 359     1.618579624238    84.36023743   162.35042157
 Q    464 360 359     0.867525215772    72.20944128   141.32311121
 Q    133 132 131     1.883905517801    91.77750991   211.90144131
 Q    467 133 132     1.644475600305   154.73547124   237.95076467
 Q    468 467 133     0.868619594529    21.31654157   199.22540224
 Q    147 146 137     2.342754788705   140.79822442    47.25932737
 Q    470 147 146     1.503495926167    58.31874417    52.98711250
 Q    471 470 147     0.833906469576    26.60696074   291.06137455
 Q    395 212 155     2.381092186372    62.46144560   133.92105789
 Q    473 395 212     1.523581307315    73.25849114   275.46006197
 Q    473 395 212     0.836540495135    53.72209811   295.44701719
 Q    426 425 213     1.942935922773   123.83825863   191.88775344
 Q    476 426 425     1.432654878189    74.01610609   151.96721592
 Q    476 426 425     0.803803458564    63.20628293   180.27050264
 Q    397 395 212     2.155991651190    92.72126353    80.54012240
 Q    479 397 395     1.557273257974   157.01460402   290.29134383
 Q    479 397 395     0.840832920383   174.47274622   198.14932034
 Q    457 456 455     1.852430835416   121.11525757   211.45061801
 Q    482 457 456     1.650454482862   153.37720142   354.64082630
 Q    483 482 457     0.882099767600    21.21502109   125.45051107
 Q    275  87  86     2.233763640137   137.07089137    62.70611459
 Q    485 275  87     1.549741913997    66.37129901    99.54853517
 Q    486 485 275     0.847938677028    25.32471138   304.83642917
 Q    111 110   8     2.208936395644   154.66624114   127.46071684
 Q    488 111 110     1.490972836775    70.50703003   194.72976680
 Q    488 111 110     0.827224274305    45.40151081   185.61656289
 Q    330 329 195     2.476711529428   142.11127591   290.21492805
 Q    491 330 329     1.542368308803    98.52377787   210.37013239
 Q    491 330 329     0.844393273303    81.83549895   191.85202075
 Q    193 192 191     2.030098519777    96.92539353   242.34400266
 Q    494 193 192     1.568470592647   149.67929228   206.68393420
 Q    495 494 193     0.842674314311    24.00448215   177.47915977
 Q    225 224 180     2.121909517392   117.67302679   220.74040686
 Q    497 225 224     1.602685246703    94.08234629   285.38200462
 Q    498 497 225     0.861742420912    23.71272427   315.32850229
 Q     87  86  19     2.066228448163   160.31877780    35.32838541
 Q    500  87  86     1.571273368959    63.27161820   236.60403248
 Q    500  87  86     0.844037913840    58.42385035   210.68968693
 Q    152  21  20     2.169124247248    64.77289151     3.65109671
 Q    503 152  21     1.514529629951    77.51157663    72.54969251
 Q    503 152  21     0.828733974204    62.26444884    96.10278458
 Q    190 188  73     2.343949658162   119.78973215   315.01473069
 Q    506 190 188     1.486034992859   153.60609248   192.78498396
 Q    507 506 190     0.812034482026    26.85194499   214.11214371
 Q    423 422  50     2.186000914913   112.32906250    63.43649351
 Q    509 423 422     1.520690632575   154.13798724   224.46043451
 Q    510 509 423     0.847112743382    26.56484229   179.29240569
 Q     77  26   6     1.847755395067    85.30090293   217.03553836
 Q    512  77  26     1.548741424512   139.21871891   243.29498883
 Q    512  77  26     0.832406150866   164.19027608   227.86782854
 Q    144 143 129     2.670000000000   112.02108356   267.15937947
 Q    515 144 143     1.465810356083    75.97756354   202.48795110
 Q    516 515 144     0.822435407798    27.30607045   350.58822454
 Q    425 213 214     2.213526597988    75.43280110   170.37930727
 Q    518 425 213     1.514727698301   106.54505632    44.41881095
 Q    518 425 213     0.831444526111    96.83406328    19.89143995
 Q    301 300 299     2.429012144885    92.05239944   162.85822441
 Q    521 301 300     1.514397569993   131.02876288   212.10785654
 Q    521 301 300     0.838689453850   148.72207796   246.24815293
 Q    432 431 160     3.115846594427   101.63383524   112.32989207
 Q    524 432 431     1.604244370412   111.70236239   274.68992856
 Q    524 432 431     0.844630096551   119.20202741   299.84243294
 Q    502 500  87     2.061334519189   121.15818140   221.73833184
 Q    527 502 500     1.447515112184   115.44757894   170.97243430
 Q    527 502 500     0.805853584716   144.25395669   177.77845662
 Q    514 512  77     1.804134141354    92.72126821   273.53797525
 Q    530 514 512     1.530294089383   160.93378864   103.24648852
 Q    531 530 514     0.832045671823    26.81065970   256.25318687
 Q    236  76  74     2.635792101058   132.54960673    66.75479419
 Q    533 236  76     1.538928198455    53.90968634   252.73827056
 Q    533 236  76     0.835763124336    77.10526174   238.04945496
 Q    454 453 452     2.298368986912    98.34170728   121.34971894
 Q    536 454 453     1.582687587618   128.62167995   119.49107167
 Q    536 454 453     0.860290648560   137.72381833   150.55541889
 Q    129 128  58     2.214362210660   135.14593622   132.51943008
 Q    539 129 128     1.457189074897    75.31857749   248.69599542
 Q    540 539 129     0.803056660517    27.06040157   326.19324232
 Q    371 136 134     2.328368527532    76.85480951    28.52375300
 Q    542 371 136     1.442844412957   135.36278491    45.81199058
 Q    543 542 371     0.813265024454    28.40951929   253.11582949
 Q    191 161  81     2.229215108508   130.81758504   271.16141909
 Q    545 191 161     1.548192494492    79.27774259    68.49192903
 Q    545 191 161     0.833906469576    87.09845988    91.07495676
 Q    286 285 284     2.086648029736    98.35422820   189.49492413
 Q    548 286 285     1.523056138164   146.34491528   258.58395778
 Q    549 548 286     0.818779579618    25.36804033   189.04667604
 Q    157 155  95     1.944890742433   116.61648337   202.60857801
 Q    551 157 155     1.577498019016   154.22862698   128.05293434
 Q    551 157 155     0.828130424511   165.84194616    62.13891265
 Q    355 354 353     2.062377269076   126.35653446   237.56686594
 Q    554 355 354     1.507116452037   146.38263688   214.25833341
 Q    554 355 354     0.842436941260   168.79425417   262.85073573
 Q    183 182  49     2.049878045153   158.58764979   204.31931099
 Q    557 183 182     1.531045394494    80.38512132   202.12182941
 Q    557 183 182     0.795864310043    64.97170495   222.83739751
 Q    338 272 249     3.111928662421   177.53131396   159.57117481
 Q    560 338 340     1.586537109557    74.01175935   343.23585837
 Q    560 338 340     0.862206471792    85.31609652   322.58830454
 Q    173  81  80     2.120518804444    58.14351497   305.51154257
 Q    563 173  81     1.665803109614    76.85695592   255.95876908
 Q    564 563 173     0.894930164873    22.43954102   286.45692586
 Q    380  98  40     2.231344885938   104.63622067   104.42467142
 Q    566 380  98     1.430419518882   106.88402678    96.11431854
 Q    566 380  98     0.798373346248   117.91121574    69.83251874
 Q    279 278 171     2.321465054658   152.80864105   208.70083093
 Q    569 279 278     1.598436736315    71.77701362   194.83199992
 Q    570 569 279     0.861336171306    23.56258256    49.11428191
 Q    310 309 308     2.012585401915    93.42424280   116.00289709
 Q    572 310 309     1.571177902085   167.67919251   341.89119600
 Q    573 572 310     0.847702778101    23.77091799   181.69383864
 Q    206 198 197     2.840457709595    83.64030290   231.35107865
 Q    575 206 198     1.634533572613   123.22449426    41.60535765
 Q    575 206 198     0.842970936628   123.85740403    65.62425996
 Q    369 368 335     2.492087478400   115.28711483   312.20824369
 Q    578 369 368     1.592827674295   124.50297323    22.78390280
 Q    579 578 369     0.863770802933    22.95365653    80.53106699
 Q    189 188  73     1.982447981663   114.72335642   188.52362583
 Q    581 189 188     1.649909088405    72.94516067   237.25449286
 Q    582 581 189     0.877781293945    22.94219269   287.67521284
 Q    534 533 236     2.213707297725   151.91879240   343.61103907
 Q    584 534 533     1.447135100811    74.23640773   105.99449613
 Q    584 534 533     0.814739222083    48.83834487    92.64466568
 Q    119  52  50     1.769802248840   145.07598931    95.01284173
 Q    587 119  52     1.543405325895   133.89294110   156.38957451
 Q    587 119  52     0.848115558164   157.27758249   133.26836511
 Q    352 351 350     2.126287845048   108.35804580   253.28079983
 Q    590 352 351     1.547578754054   156.29664728   303.34529263
 Q    591 590 352     0.846994687114    25.70238211   173.99643883
 Q    491 330 329     2.896152620288   111.54216500   346.44106876
 Q    593 491 330     1.473125928086    59.33558843    90.83320454
 Q    594 593 491     0.820975030071    27.35091367   341.84610025
 Q    364 363 362     2.280570104163   103.34457524   159.28384871
 Q    596 364 363     1.570891466652   134.15955580    72.67074813
 Q    597 596 364     0.828673639016    23.79504298   139.26058645
 Q    445 443 144     1.909162119884   114.09478070    80.64061098
 Q    599 445 443     1.571368830033   137.82240403   167.16448572
 Q    599 445 443     0.845990543682   158.85627789   145.96617929
 Q    375 374 246     2.542459439204   165.20389687   112.73814721
 Q    602 375 376     1.530000000000    71.92664786   166.33270885
 Q    603 602 375     0.840238061504    25.40992570   319.47895081
 Q    361 360 359     1.996021041973    98.73168141   210.00354723
 Q    605 361 360     1.544571137889   156.48169059   194.93453168
 Q    606 605 361     0.833366666000    24.33814608   209.75343479
 Q     47  31  29     2.132932253964   119.40021639    97.03049450
 Q    608  47  31     1.572513910908   114.70463320   266.71096223
 Q    609 608  47     0.862148479092    24.60895228   195.81364622
 Q    509 423 422     2.699944443873    77.85219833   188.31536331
 Q    611 509 423     1.572800050865    96.54733666    18.20965091
 Q    612 611 509     0.853287759200    22.93046219   351.33305388
 Q    156 155  95     2.464305175907    89.87099680   267.73420914
 Q    614 156 155     1.516608057476   125.54312345    95.81874070
 Q    614 156 155     0.800499843848   139.23086213   122.43601781
 Q    154 153 152     1.967256973555   103.28706906   234.02845044
 Q    617 154 153     1.650363596302   156.09135384   174.17822108
 Q    618 617 154     0.889213135306    22.10040656   195.03050618
 Q    420 419 400     2.065671803554   137.52300607    26.89178963
 Q    620 420 419     1.494857852774    83.27507494   261.03318608
 Q    620 420 419     0.829337084665    64.65275393   241.81099069
 Q    404 332 122     2.442723889432   103.40489555   157.96607472
 Q    623 404 332     1.566492898165    84.11560432   282.78048107
 Q    624 623 404     0.828552955459    23.87063083    68.26139109

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.069142252752     0.00000000     0.00000000
 H      1   2   0     2.023772291870   106.67641630     0.00000000
 C      1   2   3     2.788290750509   112.90138376   235.36175343
 H      4   1   2     2.157683308454   104.29914173   188.59677722
 H      4   1   2     2.090091779022   113.98185880   303.56545061
 C      4   1   2     2.859112550046   108.89966068    66.61184462
 H      7   4   1     2.137479914163   107.24009359   319.47106883
 H      7   4   1     2.135474145895   115.67618340   204.27765130
 C      7   4   1     2.728937276963   110.64116375    82.93286851
 H     10   7   4     2.176797180345   111.41258153   107.20054054
 H     10   7   4     1.990052997058   117.61438263   337.65153283
 O     10   7   4     2.720549398812   108.38747544   225.10639759
 H     13  10   7     1.813152589068   104.63911229   117.33894388
 O      1   2   3     2.706731732051   107.20886474   113.34568556
 H     15   1   2     1.848264225225   113.14310877   299.84535087
 O     12  10   7     5.485090833871   133.19369861   102.95977859
 H     17  12  10     1.887930040544    62.34821810   330.95921034
 H     17  12  10     1.760997650620   122.04602963   244.65503229
 O     18  17  12     5.468137350418    80.83402389   122.07450730
 H     20  18  17     1.713096933321    88.29167648   243.42630375
 H     20  18  17     1.792353187616    12.31118015    32.04406373
 O      5   4   1     6.117023354737   136.05205454   127.12437617
 H     23   5   4     1.943572074867   141.88931424    46.56240695
 H     23   5   4     1.874356852489    51.38097495   357.27627578
 O      6   4   1     5.643071564937   131.35872362    50.95508513
 H     26   6   4     1.798320421484    75.56487835   144.56611780
 H     26   6   4     1.775236530728    70.57835179    33.06171667
 O      9   7   4     4.832270276078   165.47434254   258.45973688
 H     29   9   7     1.884522221808    69.87036810   115.85470907
 H     29   9   7     1.930667631196   114.06937470   207.84251832
 O     15   1   2     5.347257169554   122.95564822    85.49293922
 H     32  15   1     1.913201892837   105.81188658   141.89559264
 H     32  15   1     1.794145441682     4.14455338   168.57118736
 O     17  12  10     5.290085716836    67.24013991   158.38638444
 H     35  17  12     1.818167963098    36.41403384   297.51602657
 H     35  17  12     1.810195877981   119.37555076   218.86550237
 O     16  15   1     3.617924977433   167.28532942   146.35979717
 H     38  16  15     1.830695051684   135.88128879    46.55364067
 H     38  16  15     1.844008666156    88.70259568   167.44010092
 O     15   1   2     5.316313839886   135.55909406   190.13003215
 H     41  15   1     1.807333126062   113.47726791   147.91105929
 H     41  15   1     1.824833686420    17.43183212    64.86724804
 O     41  15   1     5.152476141752   114.97171684   269.60600400
 H     44  41  15     1.819640442320    11.90284528    73.58202182
 H     44  41  15     1.925110675514   116.11637876    63.25486411
 O     31  29   9     3.064504262038   166.18913344   201.32657729
 H     47  31  29     1.942101621035    85.75724218    20.01479310
 H     47  31  29     1.879968854304   123.97251144   262.72898566
 O     25  23   5     3.719497597643   139.53552579   154.57541662
 H     50  25  23     1.790858272412   132.55936709   252.82100757
 H     50  25  23     1.828645710916   102.00000448   111.58841692
 O     29   9   7     5.672767745153    98.73613904    25.00040475
 H     53  29   9     1.829621873752   119.32369969   222.84300170
 H     53  29   9     1.848554020229    16.79762760   181.31340676
 O     13  10   7     6.046916936220   128.32289720   245.11657274
 H     56  13  10     1.802584787806    26.88187889   221.41260751
 H     56  13  10     1.763125622778   108.08324878   137.18860572
 O      2   1   3     5.162343047480   107.89089257   350.68190986
 H     59   2   1     1.810787606423    86.99997395    48.29001603
 H     59   2   1     1.885374753958   134.13182742   151.36865039
 O     38  16  15     5.943872137888    89.27020907   279.20275200
 H     62  38  16     1.901218517828   106.19501074   228.97917319
 H     62  38  16     1.778954097220    13.80127543   248.07773869
 O     57  56  13     4.371521073764   132.93181601   174.99639002
 H     65  57  56     1.844202313693    76.78229020    47.34158312
 H     65  57  56     1.895481035748   128.63407987   145.47043048
 O     21  20  18     4.054332442736   173.95127111   349.08483334
 H     68  21  20     1.864423378934    80.21615482    53.87056134
 H     68  21  20     1.795538180244   112.53924597   306.55607623
 O     51  50  25     3.359038037225   168.41310498    72.97986262
 H     71  51  50     1.872069190710    88.45102856   163.96105858
 H     71  51  50     1.855591749064   103.28876425    53.52372226
 O     72  71  51     3.460108676580   178.40554097   168.60673276
 H     74  72  71     1.909371654976    98.47325339    30.92523861
 H     74  72  71     1.896705233081    99.01290981   135.21412601
 O     26   6   4     5.481671759124    98.71097782   260.99615426
 H     77  26   6     1.823071602089   126.99346500     1.99164680
 H     77  26   6     1.748175422615    19.60659302     8.43694042
 O     78  77  26     3.530653779554   146.03460483   220.01484120
 H     80  78  77     1.831085142260   124.70372564   353.38966398
 H     80  78  77     1.825714090833   111.26293649   124.01435239
 O     33  32  15     3.785588895812   133.75857670   186.85338052
 H     83  33  32     1.778652962373    79.12908091   120.32796989
 H     83  33  32     1.813447995037   145.81755911    29.87034875
 O     19  17  12     6.613366532096    84.58430123   210.51770397
 H     86  19  17     1.868919083525   127.61923984    74.13223839
 H     86  19  17     1.783765340887    12.60428565    58.78999279
 O     19  17  12     3.517175825257   153.23506439   253.29522781
 H     89  19  17     1.802287601292   130.79656607   253.44764959
 H     89  19  17     1.876546578067   108.23699879   114.73835266
 O     14  13  10     3.279423567651   158.42349710   271.99640511
 H     92  14  13     1.818364362554   111.03583221   121.50982602
 H     92  14  13     1.792054304339   132.91601694   255.23576904
 O     26   6   4     5.192794119461   163.20879354    32.54391043
 H     95  26   6     1.812758639560     9.64852611   175.84521745
 H     95  26   6     1.817676871615   107.01407409   117.02832617
 O     40  38  16     3.719401587070   164.59466918    58.63057739
 H     98  40  38     1.855014312688   101.60313672     3.69892456
 H     98  40  38     1.883005656048    81.03261936   259.83801841
 O     24  23   5     3.937665110310   163.43957650    51.27648515
 H    101  24  23     1.865955047608   124.68309932   196.45152501
 H    101  24  23     1.827082765578   119.08715117   335.82647286
 O     29   9   7     5.585539459498    82.65704844   285.79427851
 H    104  29   9     1.831572638645    27.55592615    14.89811172
 H    104  29   9     1.825225029698   129.93546693    33.63762860
 O    100  98  40     3.086276284513   160.84735350   317.26767058
 H    107 100  98     1.928724517897   106.92626462   213.82026112
 H    107 100  98     1.785866184113   106.98624852   331.38205447
 O      8   7   4     4.840540039495   128.59783080   168.70325520
 H    110   8   7     1.906002172959   120.26455631   230.05948298
 H    110   8   7     1.840034400474    72.06119068   328.67916525
 O     18  17  12     3.289480754769   163.49435551   134.23080508
 H    113  18  17     1.826105245437   130.70432093   306.59402453
 H    113  18  17     1.845460527389   127.76558131   110.04430569
 O     28  26   6     3.900625455967   164.95502055   213.10302602
 H    116  28  26     1.825225029698   132.27032942   175.34108363
 H    116  28  26     1.795438734746   107.72302213    51.92691059
 O     52  50  25     3.403658548724   166.78970078   181.86780842
 H    119  52  50     1.799213799608    97.13500481   323.71657634
 H    119  52  50     1.768383866409    98.79121909   221.03419555
 O     24  23   5     5.506792949490    81.60629727   111.71914721
 H    122  24  23     1.728867053548    65.77080373   352.53264216
 H    122  24  23     1.808913135654   159.74770532   305.20654922
 O     69  68  21     3.592368883550   161.97527461    94.22647421
 H    125  69  68     1.821503873881   143.11465920   148.06538732
 H    125  69  68     1.848843769810   113.28441776   350.56168958
 Q     58  56  13     4.554083156304   130.31385627    99.54287655
 Q    128  58  56     3.022794015545   126.84328166     5.65635894
 Q    129 128  58     1.623075644610    22.10459158   282.17672302
 Q     37  35  17     9.844638886278   125.54671647   220.35346949
 Q    131  37  35     2.854800207771    90.25044057   217.40317712
 Q    132 131  37     1.578119334594    27.64158394   133.19155040
 Q     42  41  15     8.982462884672   128.59356731   138.58461891
 Q    134  42  41     3.078398093527    52.95918097    30.82659010
 Q    134  42  41     1.649483045614    32.77265726    19.44749726
 Q     58  56  13     8.145464970714    87.40189472   197.65430273
 Q    137  58  56     2.963799140570    79.37386431   211.42711594
 Q    137  58  56     1.624065425560   105.90541363   211.89234694
 Q    122  24  23     8.150154622899    85.70655640   125.99211071
 Q    140 122  24     2.861484688113   153.75983760   212.36804617
 Q    140 122  24     1.565852206856   179.38410074   215.92145088
 Q    129 128  58     9.814685232120   113.53959040    32.45912115
 Q    143 129 128     2.781045176987    42.33782842   154.42946603
 Q    143 129 128     1.540097815343    38.07218304   198.75286916
 Q    137  58  56     6.607343047054   112.79304404    75.73868259
 Q    146 137  58     2.888624266799    52.44624860   292.66437966
 Q    146 137  58     1.574721384764    76.01759832   283.57436158
 Q     65  57  56     4.057810119833   117.24832106   308.42798158
 Q    149  65  57     3.081876248554   139.15609621    88.23391836
 Q    149  65  57     1.660487633002   138.14643747   121.58836368
 Q     21  20  18     9.964789487552   102.74762720   187.67734043
 Q    152  21  20     2.781301979718   120.54616759   174.28286445
 Q    153 152  21     1.537661225569    27.37357710    55.28122398
 Q     95  26   6     5.532316477399   113.61327730   289.98851764
 Q    155  95  26     2.860923043692    27.66121962   268.05886084
 Q    155  95  26     1.561284366883    51.31537934   258.78906613
 Q     90  89  19     6.334727307356    85.21304280   126.19920313
 Q    158  90  89     2.924744222762    45.25591966   357.70402615
 Q    158  90  89     1.582187241675    69.75063113     8.64823470
 Q     81  80  78     6.286684598826   161.34073080   144.76274616
 Q    161  81  80     3.158783362111   162.30544817   160.25996925
 Q    161  81  80     1.683660086490   169.85946739   252.96389905
 Q     85  83  33     8.402037764890   166.63819413    97.30798178
 Q    164  85  83     2.888624266799    57.06608079   351.48015455
 Q    165 164  85     1.562084703105    27.86083619   311.88001838
 Q    147 146 137     5.490101625169   154.12745217   293.43505739
 Q    167 147 146     2.927673116984    92.29450114   230.72328220
 Q    167 147 146     1.633165130919    72.07870657   248.04656496
 Q    138 137  58     3.598923762969   171.84274387   192.23031401
 Q    170 138 139     2.770946870317   114.79894427   181.54440542
 Q    171 170 138     1.526940813487    27.89006554   346.17238049
 Q     81  80  78     7.757665278535   116.55342930   238.72412734
 Q    173  81  80     2.881011290666    72.50865734   138.93079226
 Q    173  81  80     1.574494594040    85.29261982   116.39982217
 Q    102 101  24     3.993631165143    85.97975993   221.84167809
 Q    176 102 101     3.060014570655   177.98884190   138.51071238
 Q    177 176 102     1.640256158790    22.28946645   245.97797016
 Q     86  19  17     3.297179515438    87.73146591   273.32731112
 Q    179  86  19     2.991263966334   175.36120268   197.66245191
 Q    180 179  86     1.634913468238    24.75726248    70.56896576
 Q     49  47  31     8.492800118574    84.26854593   242.89104504
 Q    182  49  47     2.867281905135   109.43989787    31.27959455
 Q    183 182  49     1.573587104285    25.31880275   280.71605387
 Q    120 119  52    11.161660651269   116.23692086   169.06416410
 Q    185 120 119     2.930599084018    49.77283548   281.80355606
 Q    185 120 119     1.595112445448    72.05017191   272.38229026
 Q     73  71  51     8.088072005542   133.68528782   141.50450668
 Q    188  73  71     2.820000769408    67.31049674   277.02088769
 Q    188  73  71     1.534639135425    41.26593172   279.87120673
 Q    161  81  80     7.490517798296    90.04562220    10.74079316
 Q    191 161  81     2.982476397698    43.87898683   128.34092447
 Q    192 191 161     1.581058317349    22.49448327    38.94794735
 Q     80  78  77     3.457527545723   118.86452765   238.63611825
 Q    194  80  78     2.758870719192   140.48214174    33.16751300
 Q    194  80  78     1.535802181545   165.71551670     3.64569876
 Q     94  92  14     9.978290826678   162.05968137    86.16093172
 Q    197  94  92     2.908521196374   116.22812231   201.74061384
 Q    197  94  92     1.597796692101   129.07853440   174.13534271
 Q    148 146 137     6.554108575213    97.19538002   156.10178304
 Q    200 148 146     2.907968636588    17.71598020    32.36304991
 Q    200 148 146     1.565053797259    40.27809096    20.11728868
 Q    157 155  95     7.085893462493    96.09248234   180.09367926
 Q    203 157 155     2.924255788519   109.41201809   291.05695265
 Q    204 203 157     1.597796692101    25.88772725   179.08207537
 Q    198 197  94     3.976605263095   113.65485781    37.88488129
 Q    206 198 197     2.760358870581    67.27394913   108.60119410
 Q    206 198 197     1.518027718768    57.16023320   137.91893703
 Q    204 203 157     4.039507863203   154.85562655   301.98895434
 Q    209 204 203     2.913244368258    68.53674773    55.15251363
 Q    209 204 203     1.560369194256    68.48585506    82.82176578
 Q    155  95  26     8.572985822272   148.22210658    67.04805821
 Q    212 155  95     2.918388201392    83.49353903   255.88467769
 Q    213 212 155     1.615688216691    25.60727413   340.12095413
 Q     54  53  29     7.932844332109    97.83845623   277.68001438
 Q    215  54  53     3.022026021744    49.29960670   197.30942797
 Q    215  54  53     1.612480178315    29.25591403   186.11614179
 Q    215  54  53     5.537155549469   117.13942045    35.88545714
 Q    218 215  54     3.138652501660    84.72881945   236.80960901
 Q    218 215  54     1.712679969232    76.25449460   214.37870619
 Q    171 170 138    10.204066178964   104.71121500   272.54957952
 Q    221 171 170     3.207750970873    21.93642315    28.91092915
 Q    221 171 170     1.694653463513     3.13630181   108.19626703
 Q    180 179 181     4.685225256266   156.55027240    95.60606261
 Q    224 180 179     2.893071347502    73.46437055    71.29662502
 Q    225 224 180     1.591414213705    25.15491632     5.05891772
 Q    146 137  58     5.226929196697   101.07404893    75.62954922
 Q    227 146 137     2.796411599373   108.84202308   276.17555048
 Q    228 227 146     1.545999259902    26.49335897   192.20332433
 Q    161  81  80     6.879900893879    84.51168008   285.00296321
 Q    230 161  81     3.173052200916    77.29175964   222.16836442
 Q    231 230 161     1.682280863150    20.23802745   234.40768773
 Q    226 225 224     3.409319436017   112.73597376   113.17572626
 Q    233 226 225     2.821519961852   150.12644375   284.57834952
 Q    234 233 226     1.548422729046    26.95597752   178.73960481
 Q     76  74  72     4.421313045957   155.33220779   213.76863148
 Q    236  76  74     2.938083574209    72.25961419   127.40418711
 Q    237 236  76     1.566194257803    24.21534307    25.51316483
 Q    178 177 176     5.245853879693    94.91638214   255.23007060
 Q    239 178 177     2.876359343073   134.21212300    22.73775882
 Q    240 239 178     1.553028398733    24.13027735   305.85543382
 Q    130 129 128     6.405976486554   108.38688479   252.20678438
 Q    242 130 129     2.958191076052    25.38769214   310.96860043
 Q    242 130 129     1.593656590770    47.34134260   295.94828263
 Q     39  38  16    14.033554647048   141.86112873   122.90770374
 Q    245  39  38     2.878965359796    19.00398460   316.34917394
 Q    245  39  38     1.550496973417     7.96194209    92.81708607
 Q    182  49  47     3.952961992388    70.35401429   170.02978507
 Q    248 182  49     2.859986724556    94.01019946    90.18581855
 Q    249 248 182     1.564483255226    25.13678391     1.56134375
 Q    172 171 170     4.305963988002    91.05811136   200.13776557
 Q    251 172 171     2.859487228988   165.94994154    12.44704346
 Q    252 251 172     1.558308090729    25.56846572   265.37361353
 Q    242 130 129     4.720307415320   120.81142540   101.29829354
 Q    254 242 130     2.792450040909    67.29368726   190.77478742
 Q    255 254 242     1.558537236836    26.73888425   329.42624044
 Q    203 157 155     7.223896803669    70.39988976   202.96415513
 Q    257 203 157     2.826578039612    61.10170555   266.87359387
 Q    258 257 203     1.554177683578    25.29695952   150.33190000
 Q    118 116  28     4.688082623889   140.32244417   290.68321908
 Q    260 118 116     2.737038521080    74.46912630   130.14645680
 Q    260 118 116     1.544150254295    48.87756238   146.41745703
 Q    240 239 178     5.565845000055   136.87426726   234.27778825
 Q    263 240 239     2.963618400905   101.99668889    72.90034424
 Q    264 263 240     1.623405638645    24.88227958   186.28272730
 Q    104  29   9     3.267204781334   120.34322945   240.16136085
 Q    266 104  29     2.833707191463   123.73498415   200.90867194
 Q    267 266 104     1.543224920726    26.98010369   182.99584405
 Q    148 146 137     5.448247914649   137.08836670   221.89146526
 Q    269 148 146     2.684009900233   109.47171832    64.97779726
 Q    269 148 146     1.512371331259   120.16110618    35.04811788
 Q    249 248 182     6.557621973885   112.00377483   306.73866051
 Q    272 249 248     2.852735478842    74.84972840   163.88581727
 Q    272 249 248     1.583428128797    79.85217577   190.35649228
 Q     87  86  19     8.602904285321   102.10555625   247.58669448
 Q    275  87  86     3.042459075613    76.19293170   279.89894573
 Q    275  87  86     1.641453148218    62.10592504   261.33955534
 Q    171 170 138     4.237371133408   142.35377691   135.53916860
 Q    278 171 170     2.858050692966    75.59279314   137.74921727
 Q    279 278 171     1.565281955843    24.79118505   315.55687641
 Q    199 197  94     6.865091813844   105.64213583   281.04935866
 Q    281 199 197     2.936077412978    86.83128979    69.83502333
 Q    282 281 199     1.616019719253    25.64346550   247.58922340
 Q    103 101  24     4.193063407314   168.81900547   206.82056689
 Q    284 103 101     2.912937901287    79.59541259    39.30184981
 Q    285 284 103     1.570747819550    23.54477957   283.58872011
 Q    229 228 227     3.688162572731    87.51245634    93.40342867
 Q    287 229 228     2.907600205060   122.24517944   286.32386995
 Q    288 287 229     1.582525761932    24.87201293   193.36808754
 Q    228 227 146     4.136946742154   162.63556376    53.89806709
 Q    290 228 227     3.141097754779    77.04947924   180.15386750
 Q    291 290 228     1.659627165198    20.69600154    67.58769917
 Q    134  42  41     9.319933114486   102.16285363   179.78731860
 Q    293 134  42     2.869771730113    82.76224622   332.48815273
 Q    293 134  42     1.587932271387    59.46422977   321.40430841
 Q    216 215  54     4.367925265796   159.01036343   309.86283857
 Q    296 216 215     2.993531386633    67.68453876   255.13364860
 Q    296 216 215     1.622415455181    66.19414025   229.76898796
 Q    257 203 157     4.295335447380   133.58616860    76.96619076
 Q    299 257 203     2.883427337372    69.78547459   340.98709557
 Q    300 299 257     1.577100718357    24.65796432    74.99333126
 Q     62  38  16     3.238606892462   135.81197417    76.53112798
 Q    302  62  38     3.032348085423   134.41153234   214.04752213
 Q    303 302  62     1.614803877152    24.50400370   230.81482034
 Q     37  35  17     5.204403208767   150.00429382    86.70396443
 Q    305  37  35     2.808517058071   100.79762350   324.92707763
 Q    306 305  37     1.565852206856    27.75513911   306.33100461
 Q     56  13  10     3.602841054511   100.17953115   272.66376100
 Q    308  56  13     3.095980489928   142.75801475   228.68225046
 Q    309 308  56     1.605043984098    22.50976932   222.52267740
 Q    140 122  24     4.821061372330    92.22876193   320.21444459
 Q    311 140 122     2.789507184542    63.07846941   130.88648895
 Q    311 140 122     1.547038354403    88.68857805   122.67918332
 Q    196 194 195     3.827010362586   115.52437832   229.28503949
 Q    314 196 194     3.105711865284   139.06292699   196.21856688
 Q    315 314 196     1.625384195916    21.29076419   192.83810213
 Q    235 234 233     3.780680390292   108.81129082   259.25078715
 Q    317 235 234     3.000204341241   170.67091446   182.84526659
 Q    317 235 234     1.626592129479   165.06541247    24.27703594
 Q    204 203 157     6.148467266516   124.08598472    92.90058569
 Q    320 204 203     2.812709919910    64.48252981   210.48058902
 Q    321 320 204     1.557505813867    27.48407343   179.28007614
 Q    143 129 128     4.397868164791   114.24747689   251.89307396
 Q    323 143 129     2.709698592310    83.29029363   225.48270791
 Q    323 143 129     1.515320001111   104.72371635   209.14514342
 Q    222 221 171     4.070726258979   147.09032965   241.16561938
 Q    326 222 221     2.871762035844    57.06921777   294.28493390
 Q    326 222 221     1.595448223253    45.46162054   263.84818211
 Q    195 194  80     4.632065306718   169.28804550   298.46308441
 Q    329 195 196     2.973662860744    81.00292013   348.89453701
 Q    330 329 195     1.580493552795    21.65583542   141.56655967
 Q    122  24  23     3.399249118771    73.76844035   134.87200982
 Q    332 122  24     3.077934042559   126.21980801   104.68519485
 Q    333 332 122     1.639929555496    21.30202082   146.17425213
 Q    135 134  42     3.884065332386   146.87920317    62.37653041
 Q    335 135 134     2.865911579379    67.94226824   215.25533397
 Q    335 135 134     1.559796938692    55.18034759   190.62310847
 Q    272 249 248     4.799197540781    97.81743304    81.12348272
 Q    338 272 249     2.914163575793    78.32378510   333.76292814
 Q    338 272 249     1.596566972583    83.77390081   358.75742005
 Q    334 333 332     3.518596988486    77.18130139   246.47988342
 Q    341 334 333     3.080543419954   156.31904233   290.42660346
 Q    341 334 333     1.646232402543   176.21120162   349.77494286
 Q    183 182  49     7.926246715631   103.20500616   119.38209591
 Q    344 183 182     2.952693304797    23.13689007   176.09513393
 Q    345 344 183     1.625054603660    24.77375429   276.29051524
 Q    331 330 329     8.021792840340   107.36807439   149.28565336
 Q    347 331 330     2.844084917361    80.91664982   316.61778692
 Q    347 331 330     1.558766349257   105.45693351   313.73004310
 Q    305  37  35     5.051263053282    77.23794906    87.19330268
 Q    350 305  37     2.808389903931    62.17395385   217.84897844
 Q    351 350 305     1.569496907061    26.73993118   347.23933769
 Q    283 282 281     6.600367313114   102.86615109   133.18833624
 Q    353 283 282     2.938873504144    13.41433587   220.07504368
 Q    354 353 283     1.618779600553    25.36260374   155.46090021
 Q    143 129 128     5.081958105186   142.05391581   359.32983248
 Q    356 143 129     2.890354500118    63.29623592    27.23257415
 Q    357 356 143     1.584442677234    24.69872178    21.50819774
 Q    110   8   7     3.933808901006   138.94779093   118.31113618
 Q    359 110   8     2.975343642502   156.95870480   251.42884986
 Q    360 359 110     1.617124236994    23.09221773   247.48196570
 Q    355 354 353     4.252933519596    95.51557053    88.88206241
 Q    362 355 354     2.913918482136   150.79627457    67.01290211
 Q    363 362 355     1.569951899651    23.52237884   167.93118832
 Q    207 206 198     4.947113898014   124.39558841   230.16278224
 Q    365 207 206     2.927856075590    69.77815352    41.68002250
 Q    365 207 206     1.598355342757    46.88376455    50.33882108
 Q    335 135 134     4.708756164515    75.25505901    35.44696954
 Q    368 335 135     3.005258747683    82.09635681   200.90451562
 Q    368 335 135     1.641126783139    63.13721576   216.12004157
 Q    136 134  42     4.275753332109    90.17696623   293.01217655
 Q    371 136 134     2.883365412746   167.28604896   166.39377975
 Q    372 371 136     1.569041782531    25.41264794   205.54972090
 Q    246 245  39     5.250106783471   168.44407831   223.99555935
 Q    374 246 247     2.922973260309    60.05614513    64.43123631
 Q    375 374 246     1.613476459027    25.20665840    11.44247606
 Q     87  86  19     5.012905975774    93.69778966   138.40051714
 Q    377  87  86     2.953600235219    61.01400706   352.34074937
 Q    377  87  86     1.592087258443    84.18585347   348.72978991
 Q     98  40  38     4.008580865600    92.78004675    92.89214170
 Q    380  98  40     2.825061567179   132.59275441   307.24567600
 Q    381 380  98     1.552453437254    25.52202730   225.40061713
 Q    291 290 228     4.110143480769   154.28770813   224.55695676
 Q    383 291 290     2.767723113647    96.79674762   129.71310177
 Q    383 291 290     1.533940884474    77.66695763   111.86293390
 Q    206 198 197     4.600580868325   129.79701471   315.25350523
 Q    386 206 198     2.827399122575    67.93742486    44.37232356
 Q    386 206 198     1.538705950789    46.44135706    61.55883855
 Q    176 102 101     4.340368137486    69.72031255   153.06986765
 Q    389 176 102     2.795389799175    97.82883273    66.27141639
 Q    390 389 176     1.562541854038    27.03362183   331.66275791
 Q    374 246 247     4.388967768669   143.47099816   292.90957820
 Q    392 374 246     2.841886748297    74.02970923   249.65836204
 Q    392 374 246     1.560369194256    61.51941945   225.90761891
 Q    212 155  95     4.602753772386   127.38534217   352.37961193
 Q    395 212 155     2.845716743775    89.99843789   244.32094119
 Q    395 212 155     1.578458727264   109.55907325   264.21776880
 Q    370 368 335     4.893332617704    88.48130482   110.06938271
 Q    398 370 368     2.623794740346   117.94410259    51.26239686
 Q    399 398 370     1.490609458126    31.00763286   118.11074438
 Q    166 165 164     3.609871574599   107.87580799   110.65056864
 Q    401 166 165     2.987560796728   150.75927600   226.28323036
 Q    402 401 166     1.584893379185    22.62335506   167.75715257
 Q    332 122  24     5.939815368842    82.28222790   238.42740993
 Q    404 332 122     3.005139918132    98.32589304   319.39986783
 Q    404 332 122     1.626921410253   114.15619412   300.19743778
 Q    158  90  89     4.935442282603   145.52049478   126.82061143
 Q    407 158  90     2.898497402538   121.71021370    96.80920253
 Q    407 158  90     1.552568446584    96.45415966   104.58785170
 Q    184 183 182     3.737455994546    83.61326758   234.27693379
 Q    410 184 183     2.865724666007   128.90935725    77.87749144
 Q    410 184 183     1.591302011906   154.45142081    84.30451694
 Q    122  24  23     4.078000975017    68.00020094   223.74878640
 Q    413 122  24     3.088705194214   129.91270379    89.38077617
 Q    413 122  24     1.639385072080   136.57661096   117.61791445
 Q     48  47  31     4.641653640756   138.62981978   186.83075728
 Q    416  48  47     2.918877617495    60.14936494   129.48728842
 Q    416  48  47     1.593992675253    64.32095306   156.21684079
 Q    400 399 398     3.635599313848   121.51699990   251.48924999
 Q    419 400 399     3.111685277261   160.03338269   258.63118282
 Q    420 419 400     1.667783685137    21.71636883   157.29133547
 Q     50  25  23     4.069980523943   105.53417293    12.98421223
 Q    422  50  25     2.971620633398   146.49404983   115.23527647
 Q    422  50  25     1.578911137342   139.80728576   148.55336665
 Q    213 212 155     4.606398842796   172.23749469   123.95158424
 Q    425 213 214     2.895045635097   155.57607884    23.22737007
 Q    425 213 214     1.562998871261   131.63521254    43.30592855
 Q    310 309 308     3.775008799355    94.60765050   227.00465753
 Q    428 310 309     2.854800207771   178.05527279   122.60073375
 Q    429 428 310     1.556129519801    25.68389881   304.72357405
 Q    160 158  90     4.299490348184   116.26592068   183.74803733
 Q    431 160 158     2.900467996733   117.17170475   209.28368914
 Q    431 160 158     1.573360150061   141.63186605   208.94916446
 Q    432 431 160     4.323055730006   110.92629665   202.17783868
 Q    434 432 431     2.822785330990   162.18789997   276.09247030
 Q    435 434 432     1.568131137195    26.49087287   184.01604074
 Q    214 213 212     3.563774989943    97.32229436   262.07526729
 Q    437 214 213     2.917409122877   129.80641187    60.29339460
 Q    437 214 213     1.593656590770   153.99629734    46.50912046
 Q    417 416  48     3.864894203988   119.53568228   252.13048490
 Q    440 417 416     2.900652671302    67.00456187   207.61345299
 Q    441 440 417     1.587819823539    24.65012969   284.22748133
 Q    144 143 129     6.417588967127   160.68735855   115.18666291
 Q    443 144 143     2.903052371641    86.72549008   268.99671632
 Q    443 144 143     1.563113104689   106.12972605   286.57926020
 Q    238 237 236     4.914269054194    83.27215969    73.77078901
 Q    446 238 237     2.719236455635   156.42816658   219.97484646
 Q    446 238 237     1.465847784389   134.40538743   253.53201240
 Q    316 315 314     3.639329947092   108.47443399   236.82199676
 Q    449 316 315     3.062814111883   154.66264986    78.11273949
 Q    449 316 315     1.639820673276   169.75055998     8.92083564
 Q    346 345 344     6.394594224808    97.61475081   209.96706840
 Q    452 346 345     2.966930212007    33.58898701   150.92194377
 Q    453 452 346     1.601034152474    25.48000938   239.57207134
 Q    442 441 440     3.624088775554   110.20711638   210.84252278
 Q    455 442 441     3.144336205750   158.06403346   240.86329252
 Q    456 455 442     1.645798498371    19.27510396   179.72431457
 Q    452 346 345     4.488248754489    76.32979181   253.82526093
 Q    458 452 346     2.930538156169    64.97068188    24.09435405
 Q    459 458 452     1.597014252875    25.29576328   127.87695372
 Q    436 435 434     4.183898044078   104.40956795   157.69609145
 Q    461 436 435     3.037466571908   154.04543057   278.95879913
 Q    461 436 435     1.649699527411   171.44491882   204.55765580
 Q    360 359 110     4.326812629982   129.58916763    30.56644947
 Q    464 360 359     3.058672215756    84.36023743   162.35042157
 Q    464 360 359     1.639385072080    72.20944128   141.32311121
 Q    133 132 131     3.560065490826    91.77750991   211.90144131
 Q    467 133 132     3.107608518493   154.73547124   237.95076467
 Q    468 467 133     1.641453148218    21.31654157   199.22540224
 Q    147 146 137     4.427164949585   140.79822442    47.25932737
 Q    470 147 146     2.841195543921    58.31874417    52.98711250
 Q    471 470 147     1.575854848803    26.60696074   291.06137455
 Q    395 212 155     4.499612131862    62.46144560   133.92105789
 Q    473 395 212     2.879151413587    73.25849114   275.46006197
 Q    473 395 212     1.580832435739    53.72209811   295.44701719
 Q    426 425 213     3.671616789798   123.83825863   191.88775344
 Q    476 426 425     2.707325364204    74.01610609   151.96721592
 Q    476 426 425     1.518968402185    63.20628293   180.27050264
 Q    397 395 212     4.074233767769    92.72126353    80.54012240
 Q    479 397 395     2.942819973250   157.01460402   290.29134383
 Q    479 397 395     1.588943943909   174.47274622   198.14932034
 Q    457 456 455     3.500586960967   121.11525757   211.45061801
 Q    482 457 456     3.118906969112   153.37720142   354.64082630
 Q    483 482 457     1.666926983560    21.21502109   125.45051107
 Q    275  87  86     4.221201527771   137.07089137    62.70611459
 Q    485 275  87     2.928587795714    66.37129901    99.54853517
 Q    486 485 275     1.602371877942    25.32471138   304.83642917
 Q    111 110   8     4.174284835018   154.66624114   127.46071684
 Q    488 111 110     2.817530334620    70.50703003   194.72976680
 Q    488 111 110     1.563227329769    45.40151081   185.61656289
 Q    330 329 195     4.680306503344   142.11127591   290.21492805
 Q    491 330 329     2.914653701277    98.52377787   210.37013239
 Q    491 330 329     1.595672035869    81.83549895   191.85202075
 Q    193 192 191     3.836330227257    96.92539353   242.34400266
 Q    494 193 192     2.963979869213   149.67929228   206.68393420
 Q    495 494 193     1.592423674138    24.00448215   177.47915977
 Q    225 224 180     4.009827868832   117.67302679   220.74040686
 Q    497 225 224     3.028636195145    94.08234629   285.38200462
 Q    498 497 225     1.628457173507    23.71272427   315.32850229
 Q     87  86  19     3.904605897146   160.31877780    35.32838541
 Q    500  87  86     2.969276348856    63.27161820   236.60403248
 Q    500  87  86     1.595000503805    58.42385035   210.68968693
 Q    152  21  20     4.099050777747    64.77289151     3.65109671
 Q    503 152  21     2.862046222317    77.51157663    72.54969251
 Q    503 152  21     1.566080249122    62.26444884    96.10278458
 Q    190 188  73     4.429422925625   119.78973215   315.01473069
 Q    506 190 188     2.808199161926   153.60609248   192.78498396
 Q    507 506 190     1.534522782331    26.85194499   214.11214371
 Q    423 422  50     4.130943057687   112.32906250    63.43649351
 Q    509 423 422     2.873688829985   154.13798724   224.46043451
 Q    510 509 423     1.600811089546    26.56484229   179.29240569
 Q     77  26   6     3.491751659153    85.30090293   217.03553836
 Q    512  77  26     2.926697144587   139.21871891   243.29498883
 Q    512  77  26     1.573019657329   164.19027608   227.86782854
 Q    144 143 129     5.045568777570   112.02108356   267.15937947
 Q    515 144 143     2.769980137262    75.97756354   202.48795110
 Q    516 515 144     1.554177683578    27.30607045   350.58822454
 Q    425 213 214     4.182959060348    75.43280110   170.37930727
 Q    518 425 213     2.862420517254   106.54505632    44.41881095
 Q    518 425 213     1.571202449898    96.83406328    19.89143995
 Q    301 300 299     4.590167729802    92.05239944   162.85822441
 Q    521 301 300     2.861796665162   131.02876288   212.10785654
 Q    521 301 300     1.584893379185   148.72207796   246.24815293
 Q    432 431 160     5.888096738778   101.63383524   112.32989207
 Q    524 432 431     3.031582511964   111.70236239   274.68992856
 Q    524 432 431     1.596119566949   119.20202741   299.84243294
 Q    502 500  87     3.895357711665   121.15818140   221.73833184
 Q    527 502 500     2.735407136739   115.44757894   170.97243430
 Q    527 502 500     1.522842579152   144.25395669   177.77845662
 Q    514 512  77     3.409319436017    92.72126821   273.53797525
 Q    530 514 512     2.891836733292   160.93378864   103.24648852
 Q    531 530 514     1.572338450661    26.81065970   256.25318687
 Q    236  76  74     4.980925216953   132.54960673    66.75479419
 Q    533 236  76     2.908152834849    53.90968634   252.73827056
 Q    533 236  76     1.579363417826    77.10526174   238.04945496
 Q    454 453 452     4.343287939962    98.34170728   121.34971894
 Q    536 454 453     2.990846096154   128.62167995   119.49107167
 Q    536 454 453     1.625713721352   137.72381833   150.55541889
 Q    129 128  58     4.184538139452   135.14593622   132.51943008
 Q    539 129 128     2.753688276898    75.31857749   248.69599542
 Q    540 539 129     1.517557158398    27.06040157   326.19324232
 Q    371 136 134     4.399978855876    76.85480951    28.52375300
 Q    542 371 136     2.726580794346   135.36278491    45.81199058
 Q    543 542 371     1.536848170515    28.40951929   253.11582949
 Q    191 161  81     4.212606048680   130.81758504   271.16141909
 Q    545 191 161     2.925659817181    79.27774259    68.49192903
 Q    545 191 161     1.575854848803    87.09845988    91.07495676
 Q    286 285 284     3.943193314087    98.35422820   189.49492413
 Q    548 286 285     2.878158987718   146.34491528   258.58395778
 Q    549 548 286     1.547269169526    25.36804033   189.04667604
 Q    157 155  95     3.675310863596   116.61648337   202.60857801
 Q    551 157 155     2.981039232744   154.22862698   128.05293434
 Q    551 157 155     1.564939705493   165.84194616    62.13891265
 Q    355 354 353     3.897328223377   126.35653446   237.56686594
 Q    554 355 354     2.848037346277   146.38263688   214.25833341
 Q    554 355 354     1.591975104080   168.79425417   262.85073573
 Q    183 182  49     3.873708113277   158.58764979   204.31931099
 Q    557 183 182     2.893256494194    80.38512132   202.12182941
 Q    557 183 182     1.503965585743    64.97170495   222.83739751
 Q    338 272 249     5.880692920276   177.53131396   159.57117481
 Q    560 338 340     2.998120638365    74.01175935   343.23585837
 Q    560 338 340     1.629334102581    85.31609652   322.58830454
 Q    173  81  80     4.007199802229    58.14351497   305.51154257
 Q    563 173  81     3.147911670205    76.85695592   255.95876908
 Q    564 563 173     1.691172920595    22.43954102   286.45692586
 Q    380  98  40     4.216630744748   104.63622067   104.42467142
 Q    566 380  98     2.703101147303   106.88402678    96.11431854
 Q    566 380  98     1.508706977032   117.91121574    69.83251874
 Q    279 278 171     4.386933182773   152.80864105   208.70083093
 Q    569 279 278     3.020607674033    71.77701362   194.83199992
 Q    570 569 279     1.627689473009    23.56258256    49.11428191
 Q    310 309 308     3.803235230747    93.42424280   116.00289709
 Q    572 310 309     2.969095942609   167.67919251   341.89119600
 Q    573 572 310     1.601926093575    23.77091799   181.69383864
 Q    206 198 197     5.367687166121    83.64030290   231.35107865
 Q    575 206 198     3.088820808939   123.22449426    41.60535765
 Q    575 206 198     1.592984209083   123.85740403    65.62425996
 Q    369 368 335     4.709362835951   115.28711483   312.20824369
 Q    578 369 368     3.010008082948   124.50297323    22.78390280
 Q    579 578 369     1.632290260021    22.95365653    80.53106699
 Q    189 188  73     3.746283760088   114.72335642   188.52362583
 Q    581 189 188     3.117876322952    72.94516067   237.25449286
 Q    582 581 189     1.658766251035    22.94219269   287.67521284
 Q    534 533 236     4.183300533363   151.91879240   343.61103907
 Q    584 534 533     2.734689019318    74.23640773   105.99449613
 Q    584 534 533     1.539634000300    48.83834487    92.64466568
 Q    119  52  50     3.344441561506   145.07598931    95.01284173
 Q    587 119  52     2.916613379576   133.89294110   156.38957451
 Q    587 119  52     1.602706134848   157.27758249   133.26836511
 Q    352 351 350     4.018101709027   108.35804580   253.28079983
 Q    590 352 351     2.924500015838   156.29664728   303.34529263
 Q    591 590 352     1.600587995533    25.70238211   173.99643883
 Q    491 330 329     5.472935294382   111.54216500   346.44106876
 Q    593 491 330     2.783804564862    59.33558843    90.83320454
 Q    594 593 491     1.551417969622    27.35091367   341.84610025
 Q    364 363 362     4.309652926075   103.34457524   159.28384871
 Q    596 364 363     2.968554658086   134.15955580    72.67074813
 Q    597 596 364     1.565966232140    23.79504298   139.26058645
 Q    445 443 144     3.607793551837   114.09478070    80.64061098
 Q    599 445 443     2.969456744143   137.82240403   167.16448572
 Q    599 445 443     1.598690439447   158.85627789   145.96617929
 Q    375 374 246     4.804552046699   165.20389687   112.73814721
 Q    602 375 376     2.891280984900    71.92664786   166.33270885
 Q    603 602 375     1.587819823539    25.40992570   319.47895081
 Q    361 360 359     3.771933126874    98.73168141   210.00354723
 Q    605 361 360     2.918816444969   156.48169059   194.93453168
 Q    606 605 361     1.574834767879    24.33814608   209.75343479
 Q     47  31  29     4.030657822199   119.40021639    97.03049450
 Q    608  47  31     2.971620633398   114.70463320   266.71096223
 Q    609 608  47     1.629224512260    24.60895228   195.81364622
 Q    509 423 422     5.102155575722    77.85219833   188.31536331
 Q    611 509 423     2.972161359552    96.54733666    18.20965091
 Q    612 611 509     1.612480178315    22.93046219   351.33305388
 Q    156 155  95     4.656861892868    89.87099680   267.73420914
 Q    614 156 155     2.865973881127   125.54312345    95.81874070
 Q    614 156 155     1.512725475119   139.23086213   122.43601781
 Q    154 153 152     3.717576915065   103.28706906   234.02845044
 Q    617 154 153     3.118735218405   156.09135384   174.17822108
 Q    618 617 154     1.680369300413    22.10040656   195.03050618
 Q    420 419 400     3.903553991281   137.52300607    26.89178963
 Q    620 420 419     2.824871950884    83.27507494   261.03318608
 Q    620 420 419     1.567219962721    64.65275393   241.81099069
 Q    404 332 122     4.616079171813   103.40489555   157.96607472
 Q    623 404 332     2.960242568264    84.11560432   282.78048107
 Q    624 623 404     1.565738173269    23.87063083    68.26139109

---------------------
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 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
Atom 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
Atom 118O    basis set group =>   3
Atom 119H    basis set group =>   2
Atom 120H    basis set group =>   2
Atom 121O    basis set group =>   3
Atom 122H    basis set group =>   2
Atom 123H    basis set group =>   2
Atom 124O    basis set group =>   3
Atom 125H    basis set group =>   2
Atom 126H    basis set group =>   2
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

-------------------------
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 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
Atom 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
Atom 118O    basis set group =>   3
Atom 119H    basis set group =>   2
Atom 120H    basis set group =>   2
Atom 121O    basis set group =>   3
Atom 122H    basis set group =>   2
Atom 123H    basis set group =>   2
Atom 124O    basis set group =>   3
Atom 125H    basis set group =>   2
Atom 126H    basis set group =>   2
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

-------------------------------------
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 final007.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   3412
Number of shells                            ...   1364
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            ...   3031
   # of shells in Aux-J                     ...   1065
   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 (  0.6 sec) Dimension = 1364
Calculating pre-screening integrals (ORCA)  ... done (  0.8 sec) Dimension = 1106
Organizing shell pair data                  ... done (  3.9 sec)
Shell pair information
Total number of shell pairs                 ...    930930
Shell pairs after pre-screening             ...    368677
Total number of primitive shell pairs       ...   1310152
Primitive shell pairs kept                  ...    435947
          la=0 lb=0:  97932 shell pairs
          la=1 lb=0: 106514 shell pairs
          la=1 lb=1:  28939 shell pairs
          la=2 lb=0:  54602 shell pairs
          la=2 lb=1:  31081 shell pairs
          la=2 lb=2:   8108 shell pairs
          la=3 lb=0:  21368 shell pairs
          la=3 lb=1:  12456 shell pairs
          la=3 lb=2:   6382 shell pairs
          la=3 lb=3:   1295 shell pairs

Calculating one electron integrals          ... done (  2.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  1.0 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   7983.046689954122 Eh

SHARK setup successfully completed in  12.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 515.3 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       .... 3031
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final007.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  420
 Basis Dimension        Dim             .... 3154
 Nuclear Repulsion      ENuc            ....   7983.0466899541 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                        ... 7.282e-07
Time for diagonalization                   ...    1.586 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.895 sec
Total time needed                          ...    3.539 sec

Time for model grid setup =    2.649 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 (   4.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   1.1 sec)
  promolecular density results
     # of electrons  =    419.948423644
     EX              =   -365.088519263
     EC              =    -14.395790770
     EX+EC           =   -379.484310032
Transforming the Hamiltonian                       ... done (   1.0 sec)
Diagonalizing the Hamiltonian                      ... done (   1.8 sec)
Back transforming the eigenvectors                 ... done (   0.4 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (  11.7 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                  ...   537433
Total number of batches                      ...     8590
Average number of points per batch           ...       62
Average number of grid points per atom       ...      860
Time for grid setup =    9.031 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                  ...    68041
Total number of batches                      ...     1308
Average number of points per batch           ...       52
Average number of grid points per atom       ...      109
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                  ...   147657
Total number of batches                      ...     2500
Average number of points per batch           ...       59
Average number of grid points per atom       ...      236
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                  ...   315255
Total number of batches                      ...     5111
Average number of points per batch           ...       61
Average number of grid points per atom       ...      504
UseSFitting                                  ... on

Time for X-Grid setup             =   19.043 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.277 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -3293.8376042576   0.000000000000 3.22511018  0.00261135  0.3982551 0.7000
  1  -3295.7452263907  -1.907622133035 2.46087699  0.00189884  0.1564043 0.7000
                               ***Turning on DIIS***
  2  -3296.3541539359  -0.608927545272 1.17517789  0.00115134  0.0347249 0.0000
  3  -3297.4479340202  -1.093780084260 2.25785461  0.00173062  0.0907182 0.0000
  4  -3297.6559072571  -0.207973236874 0.56041836  0.00043747  0.0166180 0.0000
  5  -3297.6630800495  -0.007172792383 0.23692935  0.00015496  0.0058232 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  -3297.66356230  -0.0004822530  0.000199  0.000199  0.116272  0.000076
               *** Restarting incremental Fock matrix formation ***
  7  -3297.66373121  -0.0001689042  0.000094  0.000304  0.106464  0.000114
  8  -3297.66373566  -0.0000044512  0.000081  0.000088  0.018167  0.000024
  9  -3297.66374170  -0.0000060445  0.000020  0.000063  0.059604  0.000051
 10  -3297.66374205  -0.0000003470  0.000012  0.000012  0.024090  0.000019
 11  -3297.66374216  -0.0000001146  0.000005  0.000015  0.016771  0.000014
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -74.203222025 Eh
New exchange energy                            =    -74.203310690 Eh
Exchange energy change after final integration =     -0.000088664 Eh
Total energy after final integration           =  -3297.663830848 Eh
Final COS-X integration done in                =   149.352 sec

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

Total Energy       :        -3297.66383085 Eh          -89733.99483 eV

Components:
Nuclear Repulsion  :         7983.04668995 Eh          217229.74418 eV
Electronic Energy  :       -11280.71052080 Eh         -306963.73901 eV
One Electron Energy:       -20572.25978540 Eh         -559799.64843 eV
Two Electron Energy:         9291.54926460 Eh          252835.90942 eV
Max COSX asymmetry :            0.00001825 Eh               0.00050 eV

Virial components:
Potential Energy   :        -6417.81984687 Eh         -174637.75645 eV
Kinetic Energy     :         3120.15601603 Eh           84903.76162 eV
Virial Ratio       :            2.05689069


DFT components:
N(Alpha)           :      209.999571117644 electrons
N(Beta)            :      209.999571117644 electrons
N(Total)           :      419.999142235287 electrons
E(X)               :     -295.570253152898 Eh       
E(C)               :      -17.064795524564 Eh       
E(XC)              :     -312.635048677462 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.9223e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.2172e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9645e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6783e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3430e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final007.orca.gbw) ****
             **** DENSITY final007.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final007.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final007.orca.gbw) ****
             **** DENSITY final007.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.198546      -522.4190 
   1   2.0000     -19.188791      -522.1535 
   2   2.0000     -19.176526      -521.8198 
   3   2.0000     -19.171668      -521.6876 
   4   2.0000     -19.166755      -521.5539 
   5   2.0000     -19.164225      -521.4851 
   6   2.0000     -19.163773      -521.4728 
   7   2.0000     -19.162370      -521.4346 
   8   2.0000     -19.154398      -521.2177 
   9   2.0000     -19.153471      -521.1924 
  10   2.0000     -19.152412      -521.1636 
  11   2.0000     -19.146729      -521.0090 
  12   2.0000     -19.146564      -521.0045 
  13   2.0000     -19.146444      -521.0012 
  14   2.0000     -19.145535      -520.9765 
  15   2.0000     -19.145290      -520.9698 
  16   2.0000     -19.141700      -520.8721 
  17   2.0000     -19.140243      -520.8325 
  18   2.0000     -19.138418      -520.7828 
  19   2.0000     -19.134880      -520.6866 
  20   2.0000     -19.134843      -520.6856 
  21   2.0000     -19.134460      -520.6751 
  22   2.0000     -19.133192      -520.6406 
  23   2.0000     -19.130566      -520.5692 
  24   2.0000     -19.130066      -520.5556 
  25   2.0000     -19.129630      -520.5437 
  26   2.0000     -19.129491      -520.5399 
  27   2.0000     -19.129364      -520.5365 
  28   2.0000     -19.121201      -520.3143 
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 925   0.0000       1.195387        32.5281 
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 940   0.0000       1.225651        33.3517 
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 948   0.0000       1.241416        33.7807 
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 1007   0.0000       1.368627        37.2422 
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 1022   0.0000       1.404108        38.2077 
 1023   0.0000       1.407452        38.2987 
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 1025   0.0000       1.410204        38.3736 
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 1028   0.0000       1.417349        38.5680 
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 1047   0.0000       1.458901        39.6987 
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 1080   0.0000       1.527963        41.5780 
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 1350   0.0000       2.096227        57.0412 
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 1354   0.0000       2.102861        57.2218 
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 1357   0.0000       2.107533        57.3489 
 1358   0.0000       2.109382        57.3992 
 1359   0.0000       2.109901        57.4133 
 1360   0.0000       2.111374        57.4534 
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 1363   0.0000       2.117501        57.6201 
 1364   0.0000       2.117926        57.6317 
 1365   0.0000       2.120935        57.7136 
 1366   0.0000       2.121889        57.7395 
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 1380   0.0000       2.146291        58.4035 
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 1383   0.0000       2.151472        58.5445 
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 1385   0.0000       2.153770        58.6071 
 1386   0.0000       2.154224        58.6194 
 1387   0.0000       2.156611        58.6844 
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 1390   0.0000       2.161496        58.8173 
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 1393   0.0000       2.164783        58.9067 
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 1395   0.0000       2.168982        59.0210 
 1396   0.0000       2.170709        59.0680 
 1397   0.0000       2.171399        59.0868 
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 1427   0.0000       2.219021        60.3826 
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 1499   0.0000       2.350800        63.9685 
 1500   0.0000       2.352882        64.0252 
 1501   0.0000       2.353764        64.0492 
 1502   0.0000       2.356277        64.1175 
 1503   0.0000       2.357302        64.1454 
 1504   0.0000       2.359770        64.2126 
 1505   0.0000       2.359920        64.2167 
 1506   0.0000       2.362770        64.2942 
 1507   0.0000       2.365364        64.3648 
 1508   0.0000       2.367288        64.4172 
 1509   0.0000       2.368182        64.4415 
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 1511   0.0000       2.371961        64.5443 
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 1514   0.0000       2.378627        64.7257 
 1515   0.0000       2.380751        64.7835 
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 1522   0.0000       2.392235        65.0960 
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 1528   0.0000       2.405045        65.4446 
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 1545   0.0000       2.436559        66.3021 
 1546   0.0000       2.437956        66.3402 
 1547   0.0000       2.442659        66.4681 
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 1555   0.0000       2.459086        66.9151 
 1556   0.0000       2.462160        66.9988 
 1557   0.0000       2.462502        67.0081 
 1558   0.0000       2.464895        67.0732 
 1559   0.0000       2.467003        67.1306 
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 1561   0.0000       2.471994        67.2664 
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 1563   0.0000       2.475782        67.3695 
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 1566   0.0000       2.483266        67.5731 
 1567   0.0000       2.484643        67.6106 
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 1569   0.0000       2.490715        67.7758 
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 1573   0.0000       2.499024        68.0019 
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 1576   0.0000       2.506904        68.2163 
 1577   0.0000       2.507182        68.2239 
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 1580   0.0000       2.514753        68.4299 
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 1591   0.0000       2.535547        68.9957 
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 1595   0.0000       2.544082        69.2280 
 1596   0.0000       2.544830        69.2483 
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 1598   0.0000       2.551826        69.4387 
 1599   0.0000       2.553515        69.4847 
 1600   0.0000       2.557052        69.5809 
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 1787   0.0000       3.463317        94.2416 
 1788   0.0000       3.466967        94.3410 
 1789   0.0000       3.467551        94.3569 
 1790   0.0000       3.469150        94.4004 
 1791   0.0000       3.469426        94.4079 
 1792   0.0000       3.473515        94.5192 
 1793   0.0000       3.477673        94.6323 
 1794   0.0000       3.480158        94.6999 
 1795   0.0000       3.482019        94.7505 
 1796   0.0000       3.483412        94.7885 
 1797   0.0000       3.485661        94.8497 
 1798   0.0000       3.490690        94.9865 
 1799   0.0000       3.494647        95.0942 
 1800   0.0000       3.497052        95.1596 
 1801   0.0000       3.498759        95.2061 
 1802   0.0000       3.501711        95.2864 
 1803   0.0000       3.503909        95.3462 
 1804   0.0000       3.506727        95.4229 
 1805   0.0000       3.510539        95.5266 
 1806   0.0000       3.511459        95.5516 
 1807   0.0000       3.514268        95.6281 
 1808   0.0000       3.516985        95.7020 
 1809   0.0000       3.517870        95.7261 
 1810   0.0000       3.521760        95.8320 
 1811   0.0000       3.522379        95.8488 
 1812   0.0000       3.526501        95.9610 
 1813   0.0000       3.527602        95.9909 
 1814   0.0000       3.532688        96.1293 
 1815   0.0000       3.533670        96.1560 
 1816   0.0000       3.535180        96.1971 
 1817   0.0000       3.538974        96.3004 
 1818   0.0000       3.540222        96.3343 
 1819   0.0000       3.542109        96.3857 
 1820   0.0000       3.546528        96.5059 
 1821   0.0000       3.547762        96.5395 
 1822   0.0000       3.551506        96.6414 
 1823   0.0000       3.553082        96.6843 
 1824   0.0000       3.554693        96.7281 
 1825   0.0000       3.555686        96.7551 
 1826   0.0000       3.557721        96.8105 
 1827   0.0000       3.559796        96.8670 
 1828   0.0000       3.562762        96.9477 
 1829   0.0000       3.563365        96.9641 
 1830   0.0000       3.566523        97.0500 
 1831   0.0000       3.568886        97.1143 
 1832   0.0000       3.571026        97.1725 
 1833   0.0000       3.573182        97.2312 
 1834   0.0000       3.576735        97.3279 
 1835   0.0000       3.578609        97.3789 
 1836   0.0000       3.583510        97.5123 
 1837   0.0000       3.586485        97.5932 
 1838   0.0000       3.588655        97.6523 
 1839   0.0000       3.590554        97.7039 
 1840   0.0000       3.592666        97.7614 
 1841   0.0000       3.596733        97.8721 
 1842   0.0000       3.598991        97.9335 
 1843   0.0000       3.600576        97.9767 
 1844   0.0000       3.603516        98.0567 
 1845   0.0000       3.606184        98.1292 
 1846   0.0000       3.608826        98.2012 
 1847   0.0000       3.609770        98.2268 
 1848   0.0000       3.614775        98.3630 
 1849   0.0000       3.618636        98.4681 
 1850   0.0000       3.619623        98.4950 
 1851   0.0000       3.624116        98.6172 
 1852   0.0000       3.626396        98.6792 
 1853   0.0000       3.629791        98.7716 
 1854   0.0000       3.632586        98.8477 
 1855   0.0000       3.633861        98.8824 
 1856   0.0000       3.636072        98.9426 
 1857   0.0000       3.638457        99.0075 
 1858   0.0000       3.641507        99.0905 
 1859   0.0000       3.644818        99.1806 
 1860   0.0000       3.647505        99.2537 
 1861   0.0000       3.648345        99.2765 
 1862   0.0000       3.650956        99.3476 
 1863   0.0000       3.652393        99.3867 
 1864   0.0000       3.657219        99.5180 
 1865   0.0000       3.658986        99.5661 
 1866   0.0000       3.660579        99.6094 
 1867   0.0000       3.662904        99.6727 
 1868   0.0000       3.664793        99.7241 
 1869   0.0000       3.666669        99.7751 
 1870   0.0000       3.669457        99.8510 
 1871   0.0000       3.671250        99.8998 
 1872   0.0000       3.672570        99.9357 
 1873   0.0000       3.673441        99.9594 
 1874   0.0000       3.674677        99.9930 
 1875   0.0000       3.678770       100.1044 
 1876   0.0000       3.683190       100.2247 
 1877   0.0000       3.686426       100.3128 
 1878   0.0000       3.687964       100.3546 
 1879   0.0000       3.689707       100.4020 
 1880   0.0000       3.690099       100.4127 
 1881   0.0000       3.693940       100.5172 
 1882   0.0000       3.696375       100.5835 
 1883   0.0000       3.697835       100.6232 
 1884   0.0000       3.701677       100.7278 
 1885   0.0000       3.704345       100.8004 
 1886   0.0000       3.705436       100.8300 
 1887   0.0000       3.705725       100.8379 
 1888   0.0000       3.709582       100.9428 
 1889   0.0000       3.714002       101.0631 
 1890   0.0000       3.715972       101.1167 
 1891   0.0000       3.720675       101.2447 
 1892   0.0000       3.722455       101.2932 
 1893   0.0000       3.724137       101.3389 
 1894   0.0000       3.726645       101.4072 
 1895   0.0000       3.731208       101.5313 
 1896   0.0000       3.733005       101.5802 
 1897   0.0000       3.734353       101.6169 
 1898   0.0000       3.736811       101.6838 
 1899   0.0000       3.737526       101.7033 
 1900   0.0000       3.744157       101.8837 
 1901   0.0000       3.747187       101.9661 
 1902   0.0000       3.748811       102.0103 
 1903   0.0000       3.749626       102.0325 
 1904   0.0000       3.753267       102.1316 
 1905   0.0000       3.754935       102.1770 
 1906   0.0000       3.756460       102.2185 
 1907   0.0000       3.759841       102.3105 
 1908   0.0000       3.762537       102.3838 
 1909   0.0000       3.763212       102.4022 
 1910   0.0000       3.764188       102.4288 
 1911   0.0000       3.767740       102.5254 
 1912   0.0000       3.770707       102.6062 
 1913   0.0000       3.772428       102.6530 
 1914   0.0000       3.773506       102.6823 
 1915   0.0000       3.775851       102.7461 
 1916   0.0000       3.778652       102.8224 
 1917   0.0000       3.779765       102.8526 
 1918   0.0000       3.781737       102.9063 
 1919   0.0000       3.783765       102.9615 
 1920   0.0000       3.787450       103.0618 
 1921   0.0000       3.789036       103.1049 
 1922   0.0000       3.790307       103.1395 
 1923   0.0000       3.794130       103.2435 
 1924   0.0000       3.795420       103.2786 
 1925   0.0000       3.798517       103.3629 
 1926   0.0000       3.799760       103.3967 
 1927   0.0000       3.801992       103.4575 
 1928   0.0000       3.806859       103.5899 
 1929   0.0000       3.809602       103.6645 
 1930   0.0000       3.812876       103.7536 
 1931   0.0000       3.812956       103.7558 
 1932   0.0000       3.815723       103.8311 
 1933   0.0000       3.817009       103.8661 
 1934   0.0000       3.819844       103.9432 
 1935   0.0000       3.824739       104.0764 
 1936   0.0000       3.827057       104.1395 
 1937   0.0000       3.829533       104.2069 
 1938   0.0000       3.832731       104.2939 
 1939   0.0000       3.833454       104.3136 
 1940   0.0000       3.835567       104.3711 
 1941   0.0000       3.837994       104.4371 
 1942   0.0000       3.840114       104.4948 
 1943   0.0000       3.842760       104.5668 
 1944   0.0000       3.843955       104.5993 
 1945   0.0000       3.846748       104.6753 
 1946   0.0000       3.849609       104.7532 
 1947   0.0000       3.851800       104.8128 
 1948   0.0000       3.855267       104.9071 
 1949   0.0000       3.858159       104.9859 
 1950   0.0000       3.859380       105.0191 
 1951   0.0000       3.861630       105.0803 
 1952   0.0000       3.863418       105.1289 
 1953   0.0000       3.864876       105.1686 
 1954   0.0000       3.867820       105.2487 
 1955   0.0000       3.871286       105.3431 
 1956   0.0000       3.876058       105.4729 
 1957   0.0000       3.877288       105.5064 
 1958   0.0000       3.877689       105.5173 
 1959   0.0000       3.881030       105.6082 
 1960   0.0000       3.883076       105.6639 
 1961   0.0000       3.885376       105.7264 
 1962   0.0000       3.889658       105.8430 
 1963   0.0000       3.890798       105.8740 
 1964   0.0000       3.893496       105.9474 
 1965   0.0000       3.894592       105.9772 
 1966   0.0000       3.896328       106.0245 
 1967   0.0000       3.899171       106.1018 
 1968   0.0000       3.901192       106.1568 
 1969   0.0000       3.903516       106.2201 
 1970   0.0000       3.904578       106.2490 
 1971   0.0000       3.908141       106.3459 
 1972   0.0000       3.911067       106.4255 
 1973   0.0000       3.911683       106.4423 
 1974   0.0000       3.912839       106.4738 
 1975   0.0000       3.913396       106.4889 
 1976   0.0000       3.915547       106.5474 
 1977   0.0000       3.918630       106.6313 
 1978   0.0000       3.921604       106.7123 
 1979   0.0000       3.922259       106.7301 
 1980   0.0000       3.924752       106.7979 
 1981   0.0000       3.926760       106.8526 
 1982   0.0000       3.927890       106.8833 
 1983   0.0000       3.929159       106.9179 
 1984   0.0000       3.931911       106.9927 
 1985   0.0000       3.932013       106.9955 
 1986   0.0000       3.935269       107.0841 
 1987   0.0000       3.937295       107.1392 
 1988   0.0000       3.937881       107.1552 
 1989   0.0000       3.939926       107.2108 
 1990   0.0000       3.941106       107.2429 
 1991   0.0000       3.942307       107.2756 
 1992   0.0000       3.944464       107.3343 
 1993   0.0000       3.947913       107.4282 
 1994   0.0000       3.949913       107.4826 
 1995   0.0000       3.951048       107.5135 
 1996   0.0000       3.956375       107.6584 
 1997   0.0000       3.957240       107.6820 
 1998   0.0000       3.958785       107.7240 
 1999   0.0000       3.960032       107.7579 
 2000   0.0000       3.961822       107.8067 
 2001   0.0000       3.962939       107.8371 
 2002   0.0000       3.967140       107.9514 
 2003   0.0000       3.968258       107.9818 
 2004   0.0000       3.970063       108.0309 
 2005   0.0000       3.971819       108.0787 
 2006   0.0000       3.972709       108.1029 
 2007   0.0000       3.976268       108.1998 
 2008   0.0000       3.977056       108.2212 
 2009   0.0000       3.978792       108.2684 
 2010   0.0000       3.982285       108.3635 
 2011   0.0000       3.985164       108.4418 
 2012   0.0000       3.985434       108.4492 
 2013   0.0000       3.987442       108.5038 
 2014   0.0000       3.990515       108.5874 
 2015   0.0000       3.991044       108.6018 
 2016   0.0000       3.992411       108.6390 
 2017   0.0000       3.995065       108.7113 
 2018   0.0000       3.997700       108.7830 
 2019   0.0000       3.999859       108.8417 
 2020   0.0000       4.000924       108.8707 
 2021   0.0000       4.001922       108.8978 
 2022   0.0000       4.003442       108.9392 
 2023   0.0000       4.005216       108.9875 
 2024   0.0000       4.005966       109.0079 
 2025   0.0000       4.007549       109.0509 
 2026   0.0000       4.008527       109.0776 
 2027   0.0000       4.011462       109.1574 
 2028   0.0000       4.012876       109.1959 
 2029   0.0000       4.016345       109.2903 
 2030   0.0000       4.017749       109.3285 
 2031   0.0000       4.018673       109.3537 
 2032   0.0000       4.020845       109.4127 
 2033   0.0000       4.021817       109.4392 
 2034   0.0000       4.023764       109.4922 
 2035   0.0000       4.024998       109.5258 
 2036   0.0000       4.027224       109.5863 
 2037   0.0000       4.029695       109.6536 
 2038   0.0000       4.031933       109.7145 
 2039   0.0000       4.032710       109.7356 
 2040   0.0000       4.034942       109.7964 
 2041   0.0000       4.036867       109.8487 
 2042   0.0000       4.038302       109.8878 
 2043   0.0000       4.040986       109.9608 
 2044   0.0000       4.041380       109.9715 
 2045   0.0000       4.043330       110.0246 
 2046   0.0000       4.046122       110.1006 
 2047   0.0000       4.047730       110.1443 
 2048   0.0000       4.049924       110.2040 
 2049   0.0000       4.050780       110.2273 
 2050   0.0000       4.053099       110.2904 
 2051   0.0000       4.054508       110.3288 
 2052   0.0000       4.056490       110.3827 
 2053   0.0000       4.057918       110.4216 
 2054   0.0000       4.059223       110.4571 
 2055   0.0000       4.061813       110.5275 
 2056   0.0000       4.063813       110.5820 
 2057   0.0000       4.063962       110.5860 
 2058   0.0000       4.066907       110.6662 
 2059   0.0000       4.067284       110.6764 
 2060   0.0000       4.069650       110.7408 
 2061   0.0000       4.071745       110.7978 
 2062   0.0000       4.073557       110.8471 
 2063   0.0000       4.074760       110.8798 
 2064   0.0000       4.077794       110.9624 
 2065   0.0000       4.079890       111.0195 
 2066   0.0000       4.082709       111.0962 
 2067   0.0000       4.084157       111.1356 
 2068   0.0000       4.085988       111.1854 
 2069   0.0000       4.087166       111.2174 
 2070   0.0000       4.089132       111.2709 
 2071   0.0000       4.090071       111.2965 
 2072   0.0000       4.092198       111.3544 
 2073   0.0000       4.093769       111.3971 
 2074   0.0000       4.095734       111.4506 
 2075   0.0000       4.097274       111.4925 
 2076   0.0000       4.099604       111.5559 
 2077   0.0000       4.100400       111.5776 
 2078   0.0000       4.102315       111.6297 
 2079   0.0000       4.103574       111.6639 
 2080   0.0000       4.108613       111.8010 
 2081   0.0000       4.109810       111.8336 
 2082   0.0000       4.110346       111.8482 
 2083   0.0000       4.113041       111.9215 
 2084   0.0000       4.114408       111.9587 
 2085   0.0000       4.117754       112.0498 
 2086   0.0000       4.118897       112.0809 
 2087   0.0000       4.121936       112.1636 
 2088   0.0000       4.122549       112.1803 
 2089   0.0000       4.123929       112.2178 
 2090   0.0000       4.127595       112.3176 
 2091   0.0000       4.128667       112.3468 
 2092   0.0000       4.131541       112.4249 
 2093   0.0000       4.132175       112.4422 
 2094   0.0000       4.134198       112.4972 
 2095   0.0000       4.135786       112.5405 
 2096   0.0000       4.136523       112.5605 
 2097   0.0000       4.138682       112.6193 
 2098   0.0000       4.140252       112.6620 
 2099   0.0000       4.142476       112.7225 
 2100   0.0000       4.145916       112.8161 
 2101   0.0000       4.147563       112.8609 
 2102   0.0000       4.148387       112.8834 
 2103   0.0000       4.150975       112.9538 
 2104   0.0000       4.152974       113.0082 
 2105   0.0000       4.156315       113.0991 
 2106   0.0000       4.157635       113.1350 
 2107   0.0000       4.158867       113.1685 
 2108   0.0000       4.163131       113.2846 
 2109   0.0000       4.164586       113.3241 
 2110   0.0000       4.166755       113.3832 
 2111   0.0000       4.167874       113.4136 
 2112   0.0000       4.168973       113.4435 
 2113   0.0000       4.172772       113.5469 
 2114   0.0000       4.174668       113.5985 
 2115   0.0000       4.175543       113.6223 
 2116   0.0000       4.175891       113.6318 
 2117   0.0000       4.178394       113.6999 
 2118   0.0000       4.183621       113.8421 
 2119   0.0000       4.186380       113.9172 
 2120   0.0000       4.188779       113.9825 
 2121   0.0000       4.189455       114.0009 
 2122   0.0000       4.190624       114.0327 
 2123   0.0000       4.192336       114.0793 
 2124   0.0000       4.193995       114.1244 
 2125   0.0000       4.195612       114.1684 
 2126   0.0000       4.198491       114.2468 
 2127   0.0000       4.202333       114.3513 
 2128   0.0000       4.204263       114.4038 
 2129   0.0000       4.205846       114.4469 
 2130   0.0000       4.208431       114.5172 
 2131   0.0000       4.210352       114.5695 
 2132   0.0000       4.211190       114.5923 
 2133   0.0000       4.214433       114.6806 
 2134   0.0000       4.216518       114.7373 
 2135   0.0000       4.217249       114.7572 
 2136   0.0000       4.218795       114.7993 
 2137   0.0000       4.222038       114.8875 
 2138   0.0000       4.225167       114.9727 
 2139   0.0000       4.226227       115.0015 
 2140   0.0000       4.228246       115.0564 
 2141   0.0000       4.230442       115.1162 
 2142   0.0000       4.231859       115.1548 
 2143   0.0000       4.233753       115.2063 
 2144   0.0000       4.235011       115.2405 
 2145   0.0000       4.236780       115.2886 
 2146   0.0000       4.239399       115.3599 
 2147   0.0000       4.241988       115.4304 
 2148   0.0000       4.247087       115.5691 
 2149   0.0000       4.248659       115.6119 
 2150   0.0000       4.250661       115.6664 
 2151   0.0000       4.251644       115.6931 
 2152   0.0000       4.252900       115.7273 
 2153   0.0000       4.258049       115.8674 
 2154   0.0000       4.260633       115.9377 
 2155   0.0000       4.262018       115.9754 
 2156   0.0000       4.264911       116.0541 
 2157   0.0000       4.267966       116.1373 
 2158   0.0000       4.268596       116.1544 
 2159   0.0000       4.270076       116.1947 
 2160   0.0000       4.273148       116.2783 
 2161   0.0000       4.274910       116.3262 
 2162   0.0000       4.279248       116.4443 
 2163   0.0000       4.280403       116.4757 
 2164   0.0000       4.284302       116.5818 
 2165   0.0000       4.285256       116.6077 
 2166   0.0000       4.286516       116.6420 
 2167   0.0000       4.289943       116.7353 
 2168   0.0000       4.291082       116.7663 
 2169   0.0000       4.296899       116.9246 
 2170   0.0000       4.298102       116.9573 
 2171   0.0000       4.299711       117.0011 
 2172   0.0000       4.302980       117.0900 
 2173   0.0000       4.305632       117.1622 
 2174   0.0000       4.306132       117.1758 
 2175   0.0000       4.308429       117.2383 
 2176   0.0000       4.311780       117.3295 
 2177   0.0000       4.315718       117.4367 
 2178   0.0000       4.317355       117.4812 
 2179   0.0000       4.318283       117.5065 
 2180   0.0000       4.321803       117.6022 
 2181   0.0000       4.322099       117.6103 
 2182   0.0000       4.327298       117.7518 
 2183   0.0000       4.329365       117.8080 
 2184   0.0000       4.334196       117.9395 
 2185   0.0000       4.336920       118.0136 
 2186   0.0000       4.338723       118.0627 
 2187   0.0000       4.342145       118.1558 
 2188   0.0000       4.346622       118.2776 
 2189   0.0000       4.348150       118.3192 
 2190   0.0000       4.349257       118.3493 
 2191   0.0000       4.353962       118.4773 
 2192   0.0000       4.357172       118.5647 
 2193   0.0000       4.357960       118.5861 
 2194   0.0000       4.360607       118.6581 
 2195   0.0000       4.361260       118.6759 
 2196   0.0000       4.364499       118.7640 
 2197   0.0000       4.365724       118.7974 
 2198   0.0000       4.368441       118.8713 
 2199   0.0000       4.370444       118.9258 
 2200   0.0000       4.375957       119.0759 
 2201   0.0000       4.380309       119.1943 
 2202   0.0000       4.383793       119.2891 
 2203   0.0000       4.385885       119.3460 
 2204   0.0000       4.390730       119.4778 
 2205   0.0000       4.392208       119.5181 
 2206   0.0000       4.395964       119.6203 
 2207   0.0000       4.396315       119.6298 
 2208   0.0000       4.400139       119.7339 
 2209   0.0000       4.403592       119.8278 
 2210   0.0000       4.406256       119.9003 
 2211   0.0000       4.412840       120.0795 
 2212   0.0000       4.414080       120.1132 
 2213   0.0000       4.416315       120.1741 
 2214   0.0000       4.423809       120.3779 
 2215   0.0000       4.425796       120.4320 
 2216   0.0000       4.428193       120.4973 
 2217   0.0000       4.432477       120.6138 
 2218   0.0000       4.435936       120.7080 
 2219   0.0000       4.440378       120.8288 
 2220   0.0000       4.442536       120.8875 
 2221   0.0000       4.446522       120.9960 
 2222   0.0000       4.449285       121.0712 
 2223   0.0000       4.455066       121.2285 
 2224   0.0000       4.458601       121.3247 
 2225   0.0000       4.463207       121.4500 
 2226   0.0000       4.466717       121.5455 
 2227   0.0000       4.468397       121.5913 
 2228   0.0000       4.473024       121.7172 
 2229   0.0000       4.477821       121.8477 
 2230   0.0000       4.480027       121.9077 
 2231   0.0000       4.484653       122.0336 
 2232   0.0000       4.486493       122.0837 
 2233   0.0000       4.486643       122.0878 
 2234   0.0000       4.493878       122.2846 
 2235   0.0000       4.497425       122.3811 
 2236   0.0000       4.500165       122.4557 
 2237   0.0000       4.504926       122.5853 
 2238   0.0000       4.506303       122.6227 
 2239   0.0000       4.509141       122.7000 
 2240   0.0000       4.510388       122.7339 
 2241   0.0000       4.511476       122.7635 
 2242   0.0000       4.516481       122.8997 
 2243   0.0000       4.518744       122.9613 
 2244   0.0000       4.522349       123.0594 
 2245   0.0000       4.524026       123.1050 
 2246   0.0000       4.527437       123.1978 
 2247   0.0000       4.530421       123.2790 
 2248   0.0000       4.536287       123.4386 
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 2251   0.0000       4.546037       123.7040 
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 2256   0.0000       4.564336       124.2019 
 2257   0.0000       4.567198       124.2798 
 2258   0.0000       4.570660       124.3740 
 2259   0.0000       4.574753       124.4854 
 2260   0.0000       4.581310       124.6638 
 2261   0.0000       4.585845       124.7872 
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 2264   0.0000       4.593665       125.0000 
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 2267   0.0000       4.611992       125.4987 
 2268   0.0000       4.617249       125.6417 
 2269   0.0000       4.620485       125.7298 
 2270   0.0000       4.625057       125.8542 
 2271   0.0000       4.627862       125.9305 
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 2273   0.0000       4.635511       126.1387 
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 2276   0.0000       4.652509       126.6012 
 2277   0.0000       4.655683       126.6876 
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 2280   0.0000       4.662068       126.8613 
 2281   0.0000       4.671165       127.1089 
 2282   0.0000       4.674030       127.1868 
 2283   0.0000       4.675248       127.2200 
 2284   0.0000       4.677483       127.2808 
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 2286   0.0000       4.687868       127.5634 
 2287   0.0000       4.692776       127.6969 
 2288   0.0000       4.694548       127.7452 
 2289   0.0000       4.695434       127.7693 
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 2292   0.0000       4.705094       128.0321 
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 2297   0.0000       4.720901       128.4622 
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 2299   0.0000       4.723413       128.5306 
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 2303   0.0000       4.733185       128.7965 
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 2306   0.0000       4.741169       129.0138 
 2307   0.0000       4.745485       129.1312 
 2308   0.0000       4.748269       129.2070 
 2309   0.0000       4.748885       129.2237 
 2310   0.0000       4.752117       129.3117 
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 2312   0.0000       4.757090       129.4470 
 2313   0.0000       4.759394       129.5097 
 2314   0.0000       4.760970       129.5526 
 2315   0.0000       4.766378       129.6997 
 2316   0.0000       4.768143       129.7478 
 2317   0.0000       4.770023       129.7989 
 2318   0.0000       4.770744       129.8185 
 2319   0.0000       4.772727       129.8725 
 2320   0.0000       4.775646       129.9519 
 2321   0.0000       4.777972       130.0152 
 2322   0.0000       4.782023       130.1254 
 2323   0.0000       4.783318       130.1607 
 2324   0.0000       4.785990       130.2334 
 2325   0.0000       4.788421       130.2996 
 2326   0.0000       4.789866       130.3389 
 2327   0.0000       4.790953       130.3685 
 2328   0.0000       4.794460       130.4639 
 2329   0.0000       4.796844       130.5288 
 2330   0.0000       4.799383       130.5978 
 2331   0.0000       4.802127       130.6725 
 2332   0.0000       4.803270       130.7036 
 2333   0.0000       4.805644       130.7682 
 2334   0.0000       4.808408       130.8434 
 2335   0.0000       4.810347       130.8962 
 2336   0.0000       4.812552       130.9562 
 2337   0.0000       4.814719       131.0152 
 2338   0.0000       4.819259       131.1387 
 2339   0.0000       4.819737       131.1517 
 2340   0.0000       4.820808       131.1809 
 2341   0.0000       4.823972       131.2669 
 2342   0.0000       4.826824       131.3445 
 2343   0.0000       4.828112       131.3796 
 2344   0.0000       4.831718       131.4777 
 2345   0.0000       4.834212       131.5456 
 2346   0.0000       4.835101       131.5698 
 2347   0.0000       4.837831       131.6441 
 2348   0.0000       4.840525       131.7174 
 2349   0.0000       4.842419       131.7689 
 2350   0.0000       4.845973       131.8656 
 2351   0.0000       4.847951       131.9194 
 2352   0.0000       4.849496       131.9615 
 2353   0.0000       4.850993       132.0022 
 2354   0.0000       4.852982       132.0564 
 2355   0.0000       4.857319       132.1744 
 2356   0.0000       4.860309       132.2557 
 2357   0.0000       4.862722       132.3214 
 2358   0.0000       4.864563       132.3715 
 2359   0.0000       4.865974       132.4099 
 2360   0.0000       4.869174       132.4970 
 2361   0.0000       4.870935       132.5449 
 2362   0.0000       4.876157       132.6870 
 2363   0.0000       4.876443       132.6948 
 2364   0.0000       4.879735       132.7843 
 2365   0.0000       4.884446       132.9125 
 2366   0.0000       4.890468       133.0764 
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 2368   0.0000       4.892504       133.1318 
 2369   0.0000       4.894341       133.1818 
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 2371   0.0000       4.897363       133.2640 
 2372   0.0000       4.900480       133.3488 
 2373   0.0000       4.903945       133.4431 
 2374   0.0000       4.906956       133.5251 
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 2376   0.0000       4.910133       133.6115 
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 2383   0.0000       4.928251       134.1045 
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 2386   0.0000       4.935749       134.3086 
 2387   0.0000       4.938289       134.3777 
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 2407   0.0000       4.993334       135.8755 
 2408   0.0000       4.996115       135.9512 
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 2413   0.0000       5.014771       136.4589 
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 2422   0.0000       5.036520       137.0507 
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 2452   0.0000       5.128599       139.5563 
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 2454   0.0000       5.133647       139.6936 
 2455   0.0000       5.134334       139.7123 
 2456   0.0000       5.141278       139.9013 
 2457   0.0000       5.147551       140.0720 
 2458   0.0000       5.150608       140.1552 
 2459   0.0000       5.152505       140.2068 
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 2473   0.0000       5.214767       141.9010 
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 2497   0.0000       5.317367       144.6929 
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 2499   0.0000       5.324557       144.8886 
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 2515   0.0000       5.392761       146.7445 
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 2518   0.0000       5.420523       147.4999 
 2519   0.0000       5.424749       147.6149 
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 2535   0.0000       5.543805       150.8546 
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 2669   0.0000       6.315706       171.8591 
 2670   0.0000       6.321848       172.0262 
 2671   0.0000       6.324139       172.0886 
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 3109   0.0000       8.510398       231.5797 
 3110   0.0000       8.600964       234.0441 
 3111   0.0000      12.987333       353.4033 
 3112   0.0000      13.049114       355.0845 
 3113   0.0000      13.069839       355.6484 
 3114   0.0000      13.134810       357.4164 
 3115   0.0000      13.385924       364.2495 
 3116   0.0000      13.569660       369.2492 
 3117   0.0000      13.603210       370.1622 
 3118   0.0000      13.634501       371.0136 
 3119   0.0000      13.703378       372.8879 
 3120   0.0000      13.718000       373.2858 
 3121   0.0000      13.751380       374.1941 
 3122   0.0000      13.859189       377.1277 
 3123   0.0000      13.870012       377.4222 
 3124   0.0000      13.935429       379.2023 
 3125   0.0000      13.961619       379.9150 
 3126   0.0000      14.025838       381.6625 
 3127   0.0000      14.066697       382.7743 
 3128   0.0000      14.102111       383.7380 
 3129   0.0000      14.136041       384.6612 
 3130   0.0000      14.156578       385.2201 
 3131   0.0000      14.250532       387.7767 
 3132   0.0000      14.305351       389.2684 
 3133   0.0000      14.380304       391.3080 
 3134   0.0000      14.402278       391.9059 
 3135   0.0000      14.431216       392.6934 
 3136   0.0000      14.459813       393.4715 
 3137   0.0000      14.549592       395.9145 
 3138   0.0000      14.737387       401.0247 
 3139   0.0000      14.775438       402.0601 
 3140   0.0000      14.834461       403.6662 
 3141   0.0000      15.008920       408.4135 
 3142   0.0000      15.135070       411.8462 
 3143   0.0000      15.191488       413.3814 
 3144   0.0000      15.245300       414.8457 
 3145   0.0000      15.285922       415.9511 
 3146   0.0000      15.343595       417.5205 
 3147   0.0000      15.394136       418.8957 
 3148   0.0000      15.555314       423.2816 
 3149   0.0000      15.962074       434.3501 
 3150   0.0000      16.814395       457.5430 
 3151   0.0000      17.204944       468.1703 
 3152   0.0000      17.638083       479.9566 
 3153   0.0000      18.167856       494.3725 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.712125
   1 H :    0.196099
   2 H :    0.175717
   3 C :    0.187771
   4 H :    0.100955
   5 H :    0.120826
   6 C :   -0.695329
   7 H :    0.142264
   8 H :    0.232996
   9 C :    0.185779
  10 H :    0.129932
  11 H :    0.263115
  12 O :   -0.561565
  13 H :    0.262110
  14 O :   -0.364453
  15 H :    0.270419
  16 O :   -0.535995
  17 H :    0.327276
  18 H :    0.195340
  19 O :   -0.446666
  20 H :    0.184432
  21 H :    0.238090
  22 O :   -0.652896
  23 H :    0.308107
  24 H :    0.322411
  25 O :   -0.490335
  26 H :    0.245378
  27 H :    0.263674
  28 O :   -0.697177
  29 H :    0.287598
  30 H :    0.371681
  31 O :   -0.510780
  32 H :    0.257621
  33 H :    0.271901
  34 O :   -0.483824
  35 H :    0.294108
  36 H :    0.197120
  37 O :   -0.549451
  38 H :    0.271745
  39 H :    0.289416
  40 O :   -0.594295
  41 H :    0.291657
  42 H :    0.334917
  43 O :   -0.611393
  44 H :    0.305841
  45 H :    0.298563
  46 O :   -0.606145
  47 H :    0.309934
  48 H :    0.333938
  49 O :   -0.683951
  50 H :    0.304424
  51 H :    0.357222
  52 O :   -0.567036
  53 H :    0.287904
  54 H :    0.281007
  55 O :   -0.504511
  56 H :    0.251905
  57 H :    0.242097
  58 O :   -0.514039
  59 H :    0.250170
  60 H :    0.284170
  61 O :   -0.612264
  62 H :    0.356348
  63 H :    0.247950
  64 O :   -0.567042
  65 H :    0.303482
  66 H :    0.286063
  67 O :   -0.530748
  68 H :    0.318444
  69 H :    0.204049
  70 O :   -0.604235
  71 H :    0.333032
  72 H :    0.291494
  73 O :   -0.613426
  74 H :    0.274504
  75 H :    0.375287
  76 O :   -0.532000
  77 H :    0.283931
  78 H :    0.223115
  79 O :   -0.482440
  80 H :    0.256774
  81 H :    0.241959
  82 O :   -0.509181
  83 H :    0.237790
  84 H :    0.260239
  85 O :   -0.576162
  86 H :    0.332883
  87 H :    0.260148
  88 O :   -0.610401
  89 H :    0.311898
  90 H :    0.292544
  91 O :   -0.458265
  92 H :    0.227336
  93 H :    0.231867
  94 O :   -0.557973
  95 H :    0.275299
  96 H :    0.256207
  97 O :   -0.672440
  98 H :    0.304837
  99 H :    0.310869
 100 O :   -0.595682
 101 H :    0.335399
 102 H :    0.273392
 103 O :   -0.586307
 104 H :    0.301216
 105 H :    0.262871
 106 O :   -0.554872
 107 H :    0.336818
 108 H :    0.228467
 109 O :   -0.710089
 110 H :    0.423469
 111 H :    0.270269
 112 O :   -0.482764
 113 H :    0.283154
 114 H :    0.209152
 115 O :   -0.580016
 116 H :    0.282732
 117 H :    0.315221
 118 O :   -0.448210
 119 H :    0.214189
 120 H :    0.263262
 121 O :   -0.428878
 122 H :    0.194266
 123 H :    0.259180
 124 O :   -0.442878
 125 H :    0.196970
 126 H :    0.262234
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.674693
   1 H :    0.170371
   2 H :    0.162092
   3 C :   -0.442430
   4 H :    0.224622
   5 H :    0.180145
   6 C :   -0.481242
   7 H :    0.217749
   8 H :    0.194345
   9 C :   -0.716181
  10 H :    0.198628
  11 H :    0.156806
  12 O :    0.290289
  13 H :   -0.107980
  14 O :    0.303889
  15 H :   -0.048325
  16 O :    0.247875
  17 H :   -0.114713
  18 H :   -0.214232
  19 O :    0.326771
  20 H :   -0.232577
  21 H :   -0.158109
  22 O :    0.144853
  23 H :   -0.029030
  24 H :   -0.097528
  25 O :    0.344112
  26 H :   -0.154061
  27 H :   -0.152131
  28 O :    0.128573
  29 H :   -0.098881
  30 H :   -0.134149
  31 O :    0.214268
  32 H :   -0.048739
  33 H :   -0.169590
  34 O :    0.314412
  35 H :   -0.112970
  36 H :   -0.100490
  37 O :    0.266964
  38 H :   -0.089235
  39 H :   -0.128086
  40 O :    0.323812
  41 H :   -0.098761
  42 H :   -0.119148
  43 O :    0.171897
  44 H :   -0.184410
  45 H :   -0.062303
  46 O :    0.190342
  47 H :   -0.003856
  48 H :   -0.047937
  49 O :    0.263706
  50 H :   -0.211036
  51 H :   -0.160326
  52 O :    0.212006
  53 H :   -0.086331
  54 H :   -0.106757
  55 O :    0.302084
  56 H :   -0.128921
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  59 H :   -0.137951
  60 H :   -0.039319
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  63 H :   -0.165749
  64 O :    0.166200
  65 H :   -0.088871
  66 H :   -0.049767
  67 O :    0.229027
  68 H :   -0.112834
  69 H :   -0.149352
  70 O :    0.253177
  71 H :   -0.130086
  72 H :   -0.063807
  73 O :    0.206791
  74 H :   -0.031991
  75 H :   -0.023857
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  77 H :   -0.141000
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  80 H :   -0.093295
  81 H :   -0.106983
  82 O :    0.258870
  83 H :   -0.193064
  84 H :   -0.104229
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  86 H :   -0.053185
  87 H :   -0.160142
  88 O :    0.233246
  89 H :   -0.106937
  90 H :   -0.102087
  91 O :    0.339961
  92 H :   -0.117634
  93 H :   -0.110698
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  96 H :   -0.107573
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  98 H :   -0.160651
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 115 O :    0.255305
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 139 Q :    0.664500
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 141 Q :   -1.329000
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 536 Q :    0.664500
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 538 Q :    0.664500
 539 Q :    0.664500
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 545 Q :    0.664500
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 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.562208  s :     2.562208
      pz      :     0.796232  p :     2.515987
      px      :     0.898894
      py      :     0.820861
      dz2     :     0.233738  d :     1.090313
      dxz     :     0.182043
      dyz     :     0.263100
      dx2y2   :     0.182678
      dxy     :     0.228754
      f0      :     0.058349  f :     0.506186
      f+1     :     0.062163
      f-1     :     0.096299
      f+2     :     0.083761
      f-2     :     0.077521
      f+3     :     0.070120
      f-3     :     0.057973
  1 H s       :     0.660706  s :     0.660706
      pz      :     0.060327  p :     0.141791
      px      :     0.038500
      py      :     0.042964
      dz2     :     0.007512  d :     0.027132
      dxz     :     0.005641
      dyz     :     0.008085
      dx2y2   :     0.001994
      dxy     :     0.003899
  2 H s       :     0.657394  s :     0.657394
      pz      :     0.038576  p :     0.150806
      px      :     0.059890
      py      :     0.052339
      dz2     :     0.002869  d :     0.029708
      dxz     :     0.005671
      dyz     :     0.004036
      dx2y2   :     0.008354
      dxy     :     0.008780
  3 C s       :     2.564967  s :     2.564967
      pz      :     0.843916  p :     2.586007
      px      :     0.872038
      py      :     0.870054
      dz2     :     0.211657  d :     0.908152
      dxz     :     0.123838
      dyz     :     0.186050
      dx2y2   :     0.160255
      dxy     :     0.226351
      f0      :     0.057876  f :     0.383304
      f+1     :     0.034919
      f-1     :     0.055703
      f+2     :     0.047553
      f-2     :     0.064580
      f+3     :     0.068206
      f-3     :     0.054468
  4 H s       :     0.622672  s :     0.622672
      pz      :     0.058060  p :     0.128602
      px      :     0.034603
      py      :     0.035939
      dz2     :     0.008004  d :     0.024104
      dxz     :     0.005920
      dyz     :     0.006770
      dx2y2   :     0.001145
      dxy     :     0.002265
  5 H s       :     0.651389  s :     0.651389
      pz      :     0.037593  p :     0.142076
      px      :     0.056524
      py      :     0.047960
      dz2     :     0.002416  d :     0.026389
      dxz     :     0.005270
      dyz     :     0.003325
      dx2y2   :     0.007633
      dxy     :     0.007746
  6 C s       :     2.563337  s :     2.563337
      pz      :     0.842945  p :     2.592527
      px      :     0.851039
      py      :     0.898544
      dz2     :     0.202726  d :     0.922841
      dxz     :     0.089585
      dyz     :     0.212659
      dx2y2   :     0.216345
      dxy     :     0.201526
      f0      :     0.060446  f :     0.402537
      f+1     :     0.027383
      f-1     :     0.059341
      f+2     :     0.042371
      f-2     :     0.080046
      f+3     :     0.054318
      f-3     :     0.078631
  7 H s       :     0.616468  s :     0.616468
      pz      :     0.066294  p :     0.140730
      px      :     0.034512
      py      :     0.039924
      dz2     :     0.008467  d :     0.025053
      dxz     :     0.005292
      dyz     :     0.007774
      dx2y2   :     0.001548
      dxy     :     0.001972
  8 H s       :     0.642315  s :     0.642315
      pz      :     0.033791  p :     0.138924
      px      :     0.066806
      py      :     0.038327
      dz2     :     0.002324  d :     0.024416
      dxz     :     0.006066
      dyz     :     0.001319
      dx2y2   :     0.007130
      dxy     :     0.007578
  9 C s       :     2.567113  s :     2.567113
      pz      :     0.744423  p :     2.518203
      px      :     0.877081
      py      :     0.896700
      dz2     :     0.221974  d :     1.106804
      dxz     :     0.228077
      dyz     :     0.247067
      dx2y2   :     0.202353
      dxy     :     0.207334
      f0      :     0.116571  f :     0.524060
      f+1     :     0.062345
      f-1     :     0.082596
      f+2     :     0.081898
      f-2     :     0.067896
      f+3     :     0.049976
      f-3     :     0.062777
 10 H s       :     0.659081  s :     0.659081
      pz      :     0.029703  p :     0.120104
      px      :     0.039846
      py      :     0.050555
      dz2     :     0.002893  d :     0.022187
      dxz     :     0.002725
      dyz     :     0.004268
      dx2y2   :     0.005751
      dxy     :     0.006550
 11 H s       :     0.655170  s :     0.655170
      pz      :     0.049221  p :     0.156126
      px      :     0.067329
      py      :     0.039576
      dz2     :     0.006065  d :     0.031897
      dxz     :     0.008655
      dyz     :     0.002612
      dx2y2   :     0.006471
      dxy     :     0.008095
 12 O s       :     3.094322  s :     3.094322
      pz      :     1.369202  p :     4.185254
      px      :     1.277121
      py      :     1.538932
      dz2     :     0.109215  d :     0.350064
      dxz     :     0.084311
      dyz     :     0.073458
      dx2y2   :     0.045200
      dxy     :     0.037880
      f0      :     0.020963  f :     0.080071
      f+1     :     0.019322
      f-1     :     0.013064
      f+2     :     0.007916
      f-2     :     0.010996
      f+3     :     0.005478
      f-3     :     0.002331
 13 H s       :     0.559339  s :     0.559339
      pz      :     0.087004  p :     0.444651
      px      :     0.242903
      py      :     0.114744
      dz2     :     0.008999  d :     0.103990
      dxz     :     0.030771
      dyz     :     0.000727
      dx2y2   :     0.025985
      dxy     :     0.037508
 14 O s       :     3.100083  s :     3.100083
      pz      :     1.422443  p :     4.180673
      px      :     1.360793
      py      :     1.397438
      dz2     :     0.093833  d :     0.340767
      dxz     :     0.063679
      dyz     :     0.065984
      dx2y2   :     0.037862
      dxy     :     0.079409
      f0      :     0.014917  f :     0.074588
      f+1     :     0.008166
      f-1     :     0.012000
      f+2     :     0.012146
      f-2     :     0.014980
      f+3     :     0.005142
      f-3     :     0.007238
 15 H s       :     0.565197  s :     0.565197
      pz      :     0.087991  p :     0.388739
      px      :     0.178254
      py      :     0.122495
      dz2     :     0.009227  d :     0.094389
      dxz     :     0.021007
      dyz     :     0.009776
      dx2y2   :     0.029890
      dxy     :     0.024489
 16 O s       :     3.176625  s :     3.176625
      pz      :     1.520145  p :     4.436203
      px      :     1.383896
      py      :     1.532161
      dz2     :     0.013275  d :     0.118484
      dxz     :     0.022476
      dyz     :     0.026219
      dx2y2   :     0.037889
      dxy     :     0.018625
      f0      :     0.001079  f :     0.020814
      f+1     :     0.003153
      f-1     :     0.002795
      f+2     :     0.004145
      f-2     :     0.002439
      f+3     :     0.004031
      f-3     :     0.003172
 17 H s       :     0.580807  s :     0.580807
      pz      :     0.092000  p :     0.441941
      px      :     0.251736
      py      :     0.098205
      dz2     :     0.010277  d :     0.091965
      dxz     :     0.026542
      dyz     :     0.002456
      dx2y2   :     0.023865
      dxy     :     0.028825
 18 H s       :     0.622703  s :     0.622703
      pz      :     0.176119  p :     0.478891
      px      :     0.115485
      py      :     0.187287
      dz2     :     0.031439  d :     0.112638
      dxz     :     0.016052
      dyz     :     0.026174
      dx2y2   :     0.021502
      dxy     :     0.017472
 19 O s       :     3.162591  s :     3.162591
      pz      :     1.476961  p :     4.416285
      px      :     1.576110
      py      :     1.363215
      dz2     :     0.020973  d :     0.075977
      dxz     :     0.012814
      dyz     :     0.014885
      dx2y2   :     0.015150
      dxy     :     0.012155
      f0      :     0.003572  f :     0.018375
      f+1     :     0.003236
      f-1     :     0.004128
      f+2     :     0.001978
      f-2     :     0.001567
      f+3     :     0.001735
      f-3     :     0.002160
 20 H s       :     0.646717  s :     0.646717
      pz      :     0.208184  p :     0.467898
      px      :     0.147268
      py      :     0.112446
      dz2     :     0.039912  d :     0.117961
      dxz     :     0.032499
      dyz     :     0.026664
      dx2y2   :     0.010617
      dxy     :     0.008269
 21 H s       :     0.618833  s :     0.618833
      pz      :     0.118193  p :     0.434909
      px      :     0.127706
      py      :     0.189010
      dz2     :     0.008979  d :     0.104366
      dxz     :     0.005457
      dyz     :     0.031696
      dx2y2   :     0.027320
      dxy     :     0.030914
 22 O s       :     3.239632  s :     3.239632
      pz      :     1.382903  p :     4.470013
      px      :     1.486390
      py      :     1.600720
      dz2     :     0.012989  d :     0.124022
      dxz     :     0.038316
      dyz     :     0.034591
      dx2y2   :     0.020112
      dxy     :     0.018015
      f0      :     0.002959  f :     0.021480
      f+1     :     0.003059
      f-1     :     0.003132
      f+2     :     0.005291
      f-2     :     0.003479
      f+3     :     0.002131
      f-3     :     0.001429
 23 H s       :     0.594762  s :     0.594762
      pz      :     0.085940  p :     0.352306
      px      :     0.175955
      py      :     0.090411
      dz2     :     0.014544  d :     0.081962
      dxz     :     0.021204
      dyz     :     0.006665
      dx2y2   :     0.019686
      dxy     :     0.019863
 24 H s       :     0.603699  s :     0.603699
      pz      :     0.152554  p :     0.399249
      px      :     0.124985
      py      :     0.121710
      dz2     :     0.027959  d :     0.094580
      dxz     :     0.023975
      dyz     :     0.023408
      dx2y2   :     0.009671
      dxy     :     0.009568
 25 O s       :     3.149326  s :     3.149326
      pz      :     1.456451  p :     4.371086
      px      :     1.429082
      py      :     1.485553
      dz2     :     0.008414  d :     0.114285
      dxz     :     0.024103
      dyz     :     0.039571
      dx2y2   :     0.013559
      dxy     :     0.028639
      f0      :     0.002664  f :     0.021191
      f+1     :     0.001191
      f-1     :     0.001776
      f+2     :     0.002246
      f-2     :     0.007313
      f+3     :     0.002936
      f-3     :     0.003064
 26 H s       :     0.617789  s :     0.617789
      pz      :     0.115390  p :     0.431201
      px      :     0.180851
      py      :     0.134961
      dz2     :     0.020029  d :     0.105070
      dxz     :     0.021227
      dyz     :     0.014708
      dx2y2   :     0.024588
      dxy     :     0.024518
 27 H s       :     0.619377  s :     0.619377
      pz      :     0.144231  p :     0.425563
      px      :     0.113710
      py      :     0.167621
      dz2     :     0.025560  d :     0.107191
      dxz     :     0.014347
      dyz     :     0.024354
      dx2y2   :     0.022615
      dxy     :     0.020315
 28 O s       :     3.243281  s :     3.243281
      pz      :     1.428246  p :     4.501199
      px      :     1.579000
      py      :     1.493954
      dz2     :     0.010247  d :     0.107551
      dxz     :     0.033656
      dyz     :     0.033623
      dx2y2   :     0.019620
      dxy     :     0.010406
      f0      :     0.002141  f :     0.019396
      f+1     :     0.003095
      f-1     :     0.001230
      f+2     :     0.006540
      f-2     :     0.002557
      f+3     :     0.000843
      f-3     :     0.002990
 29 H s       :     0.607467  s :     0.607467
      pz      :     0.109846  p :     0.399433
      px      :     0.103546
      py      :     0.186041
      dz2     :     0.017370  d :     0.091981
      dxz     :     0.008924
      dyz     :     0.022663
      dx2y2   :     0.020777
      dxy     :     0.022248
 30 H s       :     0.575851  s :     0.575851
      pz      :     0.176856  p :     0.469989
      px      :     0.201274
      py      :     0.091859
      dz2     :     0.022908  d :     0.088309
      dxz     :     0.023746
      dyz     :     0.016122
      dx2y2   :     0.013662
      dxy     :     0.011870
 31 O s       :     3.198152  s :     3.198152
      pz      :     1.322874  p :     4.464653
      px      :     1.528036
      py      :     1.613743
      dz2     :     0.031037  d :     0.102773
      dxz     :     0.029087
      dyz     :     0.012155
      dx2y2   :     0.016884
      dxy     :     0.013610
      f0      :     0.003956  f :     0.020155
      f+1     :     0.007242
      f-1     :     0.000665
      f+2     :     0.001927
      f-2     :     0.003360
      f+3     :     0.001001
      f-3     :     0.002005
 32 H s       :     0.596598  s :     0.596598
      pz      :     0.163008  p :     0.364309
      px      :     0.104972
      py      :     0.096328
      dz2     :     0.025168  d :     0.087831
      dxz     :     0.029906
      dyz     :     0.024915
      dx2y2   :     0.003849
      dxy     :     0.003994
 33 H s       :     0.608418  s :     0.608418
      pz      :     0.121212  p :     0.456167
      px      :     0.184152
      py      :     0.150804
      dz2     :     0.021248  d :     0.105004
      dxz     :     0.020625
      dyz     :     0.014542
      dx2y2   :     0.026228
      dxy     :     0.022361
 34 O s       :     3.164894  s :     3.164894
      pz      :     1.630017  p :     4.385519
      px      :     1.286476
      py      :     1.469026
      dz2     :     0.023571  d :     0.113321
      dxz     :     0.012179
      dyz     :     0.009505
      dx2y2   :     0.028041
      dxy     :     0.040024
      f0      :     0.001847  f :     0.021854
      f+1     :     0.002326
      f-1     :     0.002276
      f+2     :     0.001163
      f-2     :     0.001189
      f+3     :     0.003093
      f-3     :     0.009960
 35 H s       :     0.610814  s :     0.610814
      pz      :     0.120684  p :     0.399588
      px      :     0.148764
      py      :     0.130140
      dz2     :     0.010868  d :     0.102568
      dxz     :     0.026273
      dyz     :     0.010598
      dx2y2   :     0.024968
      dxy     :     0.029862
 36 H s       :     0.627207  s :     0.627207
      pz      :     0.114804  p :     0.371786
      px      :     0.117849
      py      :     0.139133
      dz2     :     0.009076  d :     0.101497
      dxz     :     0.022475
      dyz     :     0.014278
      dx2y2   :     0.028336
      dxy     :     0.027332
 37 O s       :     3.185124  s :     3.185124
      pz      :     1.528088  p :     4.441428
      px      :     1.521374
      py      :     1.391966
      dz2     :     0.008708  d :     0.089300
      dxz     :     0.014655
      dyz     :     0.020341
      dx2y2   :     0.005449
      dxy     :     0.040147
      f0      :     0.001871  f :     0.017184
      f+1     :     0.001558
      f-1     :     0.002281
      f+2     :     0.000196
      f-2     :     0.005517
      f+3     :     0.003485
      f-3     :     0.002276
 38 H s       :     0.622631  s :     0.622631
      pz      :     0.131027  p :     0.368784
      px      :     0.124944
      py      :     0.112812
      dz2     :     0.024609  d :     0.097820
      dxz     :     0.018382
      dyz     :     0.018329
      dx2y2   :     0.017172
      dxy     :     0.019328
 39 H s       :     0.612550  s :     0.612550
      pz      :     0.116621  p :     0.419650
      px      :     0.143637
      py      :     0.159392
      dz2     :     0.014181  d :     0.095886
      dxz     :     0.014127
      dyz     :     0.017905
      dx2y2   :     0.024981
      dxy     :     0.024692
 40 O s       :     3.156640  s :     3.156640
      pz      :     1.363697  p :     4.378278
      px      :     1.519984
      py      :     1.494597
      dz2     :     0.040231  d :     0.119933
      dxz     :     0.030467
      dyz     :     0.013065
      dx2y2   :     0.010284
      dxy     :     0.025886
      f0      :     0.007873  f :     0.021337
      f+1     :     0.003327
      f-1     :     0.001955
      f+2     :     0.001646
      f-2     :     0.001855
      f+3     :     0.003394
      f-3     :     0.001288
 41 H s       :     0.620669  s :     0.620669
      pz      :     0.083104  p :     0.376225
      px      :     0.139431
      py      :     0.153691
      dz2     :     0.013601  d :     0.101867
      dxz     :     0.011972
      dyz     :     0.016254
      dx2y2   :     0.034386
      dxy     :     0.025654
 42 H s       :     0.598151  s :     0.598151
      pz      :     0.221088  p :     0.420015
      px      :     0.104734
      py      :     0.094192
      dz2     :     0.034922  d :     0.100982
      dxz     :     0.033530
      dyz     :     0.031127
      dx2y2   :     0.000593
      dxy     :     0.000810
 43 O s       :     3.217489  s :     3.217489
      pz      :     1.558622  p :     4.484042
      px      :     1.438571
      py      :     1.486849
      dz2     :     0.019408  d :     0.106594
      dxz     :     0.032228
      dyz     :     0.006075
      dx2y2   :     0.010214
      dxy     :     0.038668
      f0      :     0.000423  f :     0.019978
      f+1     :     0.005220
      f-1     :     0.003112
      f+2     :     0.002491
      f-2     :     0.002214
      f+3     :     0.005353
      f-3     :     0.001164
 44 H s       :     0.612537  s :     0.612537
      pz      :     0.204437  p :     0.469390
      px      :     0.161332
      py      :     0.103621
      dz2     :     0.032045  d :     0.102483
      dxz     :     0.024530
      dyz     :     0.019420
      dx2y2   :     0.011431
      dxy     :     0.015056
 45 H s       :     0.594757  s :     0.594757
      pz      :     0.093537  p :     0.381817
      px      :     0.126185
      py      :     0.162095
      dz2     :     0.008274  d :     0.085729
      dxz     :     0.011939
      dyz     :     0.015669
      dx2y2   :     0.027529
      dxy     :     0.022317
 46 O s       :     3.228927  s :     3.228927
      pz      :     1.320188  p :     4.459435
      px      :     1.536719
      py      :     1.602528
      dz2     :     0.013899  d :     0.101241
      dxz     :     0.050785
      dyz     :     0.017218
      dx2y2   :     0.015105
      dxy     :     0.004234
      f0      :     0.001852  f :     0.020055
      f+1     :     0.006131
      f-1     :     0.001444
      f+2     :     0.005448
      f-2     :     0.002969
      f+3     :     0.001832
      f-3     :     0.000381
 47 H s       :     0.606508  s :     0.606508
      pz      :     0.129153  p :     0.315730
      px      :     0.103349
      py      :     0.083229
      dz2     :     0.023271  d :     0.081618
      dxz     :     0.026298
      dyz     :     0.019145
      dx2y2   :     0.006911
      dxy     :     0.005993
 48 H s       :     0.610400  s :     0.610400
      pz      :     0.108996  p :     0.347095
      px      :     0.098627
      py      :     0.139473
      dz2     :     0.021067  d :     0.090442
      dxz     :     0.016752
      dyz     :     0.022493
      dx2y2   :     0.015789
      dxy     :     0.014340
 49 O s       :     3.157349  s :     3.157349
      pz      :     1.529988  p :     4.457272
      px      :     1.552232
      py      :     1.375052
      dz2     :     0.016041  d :     0.104313
      dxz     :     0.029252
      dyz     :     0.013316
      dx2y2   :     0.032755
      dxy     :     0.012949
      f0      :     0.000622  f :     0.017360
      f+1     :     0.003007
      f-1     :     0.003487
      f+2     :     0.002555
      f-2     :     0.002396
      f+3     :     0.000690
      f-3     :     0.004603
 50 H s       :     0.620111  s :     0.620111
      pz      :     0.200023  p :     0.485735
      px      :     0.175007
      py      :     0.110705
      dz2     :     0.032558  d :     0.105190
      dxz     :     0.025232
      dyz     :     0.018075
      dx2y2   :     0.016905
      dxy     :     0.012420
 51 H s       :     0.608832  s :     0.608832
      pz      :     0.097617  p :     0.452664
      px      :     0.102460
      py      :     0.252587
      dz2     :     0.008425  d :     0.098830
      dxz     :     0.000770
      dyz     :     0.030674
      dx2y2   :     0.026400
      dxy     :     0.032562
 52 O s       :     3.203729  s :     3.203729
      pz      :     1.524202  p :     4.486351
      px      :     1.599251
      py      :     1.362899
      dz2     :     0.017403  d :     0.080429
      dxz     :     0.013427
      dyz     :     0.014934
      dx2y2   :     0.017749
      dxy     :     0.016917
      f0      :     0.000573  f :     0.017484
      f+1     :     0.003410
      f-1     :     0.004038
      f+2     :     0.001064
      f-2     :     0.002930
      f+3     :     0.002473
      f-3     :     0.002996
 53 H s       :     0.617416  s :     0.617416
      pz      :     0.093838  p :     0.370280
      px      :     0.111530
      py      :     0.164911
      dz2     :     0.008742  d :     0.098635
      dxz     :     0.001463
      dyz     :     0.029469
      dx2y2   :     0.025505
      dxy     :     0.033456
 54 H s       :     0.614857  s :     0.614857
      pz      :     0.174451  p :     0.396721
      px      :     0.129298
      py      :     0.092972
      dz2     :     0.030650  d :     0.095179
      dxz     :     0.024768
      dyz     :     0.018033
      dx2y2   :     0.011820
      dxy     :     0.009908
 55 O s       :     3.176370  s :     3.176370
      pz      :     1.358500  p :     4.425737
      px      :     1.529178
      py      :     1.538059
      dz2     :     0.029129  d :     0.078105
      dxz     :     0.008965
      dyz     :     0.012876
      dx2y2   :     0.007452
      dxy     :     0.019683
      f0      :     0.005615  f :     0.017704
      f+1     :     0.000877
      f-1     :     0.004180
      f+2     :     0.000576
      f-2     :     0.002508
      f+3     :     0.002398
      f-3     :     0.001550
 56 H s       :     0.621865  s :     0.621865
      pz      :     0.092194  p :     0.402984
      px      :     0.146066
      py      :     0.164723
      dz2     :     0.016598  d :     0.104072
      dxz     :     0.012753
      dyz     :     0.016839
      dx2y2   :     0.033167
      dxy     :     0.024715
 57 H s       :     0.633208  s :     0.633208
      pz      :     0.170547  p :     0.405176
      px      :     0.113843
      py      :     0.120786
      dz2     :     0.033916  d :     0.109306
      dxz     :     0.034655
      dyz     :     0.036041
      dx2y2   :     0.002121
      dxy     :     0.002573
 58 O s       :     3.203984  s :     3.203984
      pz      :     1.355381  p :     4.408263
      px      :     1.626270
      py      :     1.426612
      dz2     :     0.037120  d :     0.099787
      dxz     :     0.024423
      dyz     :     0.007275
      dx2y2   :     0.027966
      dxy     :     0.003003
      f0      :     0.007976  f :     0.020870
      f+1     :     0.001985
      f-1     :     0.003731
      f+2     :     0.002324
      f-2     :     0.000198
      f+3     :     0.001207
      f-3     :     0.003450
 59 H s       :     0.620440  s :     0.620440
      pz      :     0.090728  p :     0.415130
      px      :     0.117350
      py      :     0.207053
      dz2     :     0.011653  d :     0.102381
      dxz     :     0.001545
      dyz     :     0.026691
      dx2y2   :     0.026715
      dxy     :     0.035778
 60 H s       :     0.607539  s :     0.607539
      pz      :     0.162725  p :     0.342455
      px      :     0.100641
      py      :     0.079088
      dz2     :     0.032825  d :     0.089325
      dxz     :     0.030367
      dyz     :     0.025046
      dx2y2   :     0.000620
      dxy     :     0.000467
 61 O s       :     3.234160  s :     3.234160
      pz      :     1.372162  p :     4.521529
      px      :     1.532226
      py      :     1.617141
      dz2     :     0.007740  d :     0.058757
      dxz     :     0.030155
      dyz     :     0.008819
      dx2y2   :     0.002632
      dxy     :     0.009411
      f0      :     0.002355  f :     0.017918
      f+1     :     0.004781
      f-1     :     0.000074
      f+2     :     0.004021
      f-2     :     0.004280
      f+3     :     0.000884
      f-3     :     0.001524
 62 H s       :     0.597076  s :     0.597076
      pz      :     0.115904  p :     0.342184
      px      :     0.131695
      py      :     0.094584
      dz2     :     0.023001  d :     0.087973
      dxz     :     0.024824
      dyz     :     0.016663
      dx2y2   :     0.011483
      dxy     :     0.012002
 63 H s       :     0.628342  s :     0.628342
      pz      :     0.124429  p :     0.429270
      px      :     0.162663
      py      :     0.142178
      dz2     :     0.023935  d :     0.108137
      dxz     :     0.021821
      dyz     :     0.016029
      dx2y2   :     0.024621
      dxy     :     0.021731
 64 O s       :     3.232862  s :     3.232862
      pz      :     1.465948  p :     4.504643
      px      :     1.587168
      py      :     1.451528
      dz2     :     0.029540  d :     0.078536
      dxz     :     0.006484
      dyz     :     0.012500
      dx2y2   :     0.010789
      dxy     :     0.019222
      f0      :     0.004887  f :     0.017759
      f+1     :     0.002563
      f-1     :     0.004391
      f+2     :     0.000497
      f-2     :     0.000489
      f+3     :     0.004008
      f-3     :     0.000925
 65 H s       :     0.620708  s :     0.620708
      pz      :     0.176196  p :     0.371673
      px      :     0.104946
      py      :     0.090531
      dz2     :     0.035251  d :     0.096490
      dxz     :     0.028900
      dyz     :     0.024705
      dx2y2   :     0.004025
      dxy     :     0.003609
 66 H s       :     0.609886  s :     0.609886
      pz      :     0.083353  p :     0.350839
      px      :     0.115709
      py      :     0.151777
      dz2     :     0.007818  d :     0.089041
      dxz     :     0.007120
      dyz     :     0.019671
      dx2y2   :     0.029120
      dxy     :     0.025312
 67 O s       :     3.195428  s :     3.195428
      pz      :     1.635072  p :     4.477927
      px      :     1.274568
      py      :     1.568287
      dz2     :     0.013772  d :     0.081196
      dxz     :     0.011885
      dyz     :     0.003978
      dx2y2   :     0.014478
      dxy     :     0.037083
      f0      :     0.001472  f :     0.016423
      f+1     :     0.001685
      f-1     :     0.000990
      f+2     :     0.001054
      f-2     :     0.002766
      f+3     :     0.001645
      f-3     :     0.006811
 68 H s       :     0.604248  s :     0.604248
      pz      :     0.116381  p :     0.415731
      px      :     0.161365
      py      :     0.137984
      dz2     :     0.011077  d :     0.092855
      dxz     :     0.022186
      dyz     :     0.010936
      dx2y2   :     0.023318
      dxy     :     0.025338
 69 H s       :     0.641593  s :     0.641593
      pz      :     0.124819  p :     0.403762
      px      :     0.139087
      py      :     0.139855
      dz2     :     0.010361  d :     0.103997
      dxz     :     0.028287
      dyz     :     0.009819
      dx2y2   :     0.026062
      dxy     :     0.029467
 70 O s       :     3.199448  s :     3.199448
      pz      :     1.469324  p :     4.413186
      px      :     1.461421
      py      :     1.482442
      dz2     :     0.002947  d :     0.114424
      dxz     :     0.032016
      dyz     :     0.037300
      dx2y2   :     0.025823
      dxy     :     0.016338
      f0      :     0.003090  f :     0.019764
      f+1     :     0.000821
      f-1     :     0.001087
      f+2     :     0.006534
      f-2     :     0.002723
      f+3     :     0.003060
      f-3     :     0.002449
 71 H s       :     0.604357  s :     0.604357
      pz      :     0.141811  p :     0.434186
      px      :     0.085337
      py      :     0.207039
      dz2     :     0.020803  d :     0.091542
      dxz     :     0.009961
      dyz     :     0.024464
      dx2y2   :     0.018712
      dxy     :     0.017602
 72 H s       :     0.615528  s :     0.615528
      pz      :     0.109784  p :     0.354121
      px      :     0.158091
      py      :     0.086246
      dz2     :     0.019554  d :     0.094158
      dxz     :     0.025161
      dyz     :     0.008625
      dx2y2   :     0.020960
      dxy     :     0.019859
 73 O s       :     3.240346  s :     3.240346
      pz      :     1.456292  p :     4.427817
      px      :     1.464832
      py      :     1.506693
      dz2     :     0.008309  d :     0.104816
      dxz     :     0.019164
      dyz     :     0.031040
      dx2y2   :     0.032324
      dxy     :     0.013979
      f0      :     0.002657  f :     0.020230
      f+1     :     0.001765
      f-1     :     0.001819
      f+2     :     0.006040
      f-2     :     0.002795
      f+3     :     0.002960
      f-3     :     0.002194
 74 H s       :     0.612353  s :     0.612353
      pz      :     0.095398  p :     0.332966
      px      :     0.152514
      py      :     0.085054
      dz2     :     0.016726  d :     0.086672
      dxz     :     0.022925
      dyz     :     0.007628
      dx2y2   :     0.020579
      dxy     :     0.018815
 75 H s       :     0.596578  s :     0.596578
      pz      :     0.117710  p :     0.338625
      px      :     0.094397
      py      :     0.126518
      dz2     :     0.021905  d :     0.088654
      dxz     :     0.015859
      dyz     :     0.020852
      dx2y2   :     0.014664
      dxy     :     0.015374
 76 O s       :     3.167950  s :     3.167950
      pz      :     1.495256  p :     4.484659
      px      :     1.541618
      py      :     1.447786
      dz2     :     0.015098  d :     0.082721
      dxz     :     0.022087
      dyz     :     0.014243
      dx2y2   :     0.022612
      dxy     :     0.008682
      f0      :     0.000890  f :     0.017339
      f+1     :     0.003574
      f-1     :     0.002651
      f+2     :     0.004580
      f-2     :     0.000403
      f+3     :     0.001595
      f-3     :     0.003646
 77 H s       :     0.607521  s :     0.607521
      pz      :     0.189760  p :     0.432539
      px      :     0.149635
      py      :     0.093144
      dz2     :     0.030866  d :     0.100939
      dxz     :     0.025229
      dyz     :     0.018158
      dx2y2   :     0.014133
      dxy     :     0.012553
 78 H s       :     0.641477  s :     0.641477
      pz      :     0.119044  p :     0.453104
      px      :     0.121812
      py      :     0.212248
      dz2     :     0.013273  d :     0.112224
      dxz     :     0.003430
      dyz     :     0.033083
      dx2y2   :     0.027827
      dxy     :     0.034612
 79 O s       :     3.195777  s :     3.195777
      pz      :     1.482553  p :     4.444618
      px      :     1.629704
      py      :     1.332360
      dz2     :     0.019248  d :     0.099476
      dxz     :     0.008983
      dyz     :     0.039697
      dx2y2   :     0.018993
      dxy     :     0.012555
      f0      :     0.002771  f :     0.020624
      f+1     :     0.001053
      f-1     :     0.007025
      f+2     :     0.003031
      f-2     :     0.002804
      f+3     :     0.002297
      f-3     :     0.001643
 80 H s       :     0.627947  s :     0.627947
      pz      :     0.109220  p :     0.367111
      px      :     0.125192
      py      :     0.132699
      dz2     :     0.010860  d :     0.098238
      dxz     :     0.009656
      dyz     :     0.026048
      dx2y2   :     0.027201
      dxy     :     0.024472
 81 H s       :     0.626143  s :     0.626143
      pz      :     0.156181  p :     0.380776
      px      :     0.108858
      py      :     0.115737
      dz2     :     0.028642  d :     0.100064
      dxz     :     0.018905
      dyz     :     0.025321
      dx2y2   :     0.011648
      dxy     :     0.015547
 82 O s       :     3.183136  s :     3.183136
      pz      :     1.553254  p :     4.446507
      px      :     1.467587
      py      :     1.425666
      dz2     :     0.020322  d :     0.091842
      dxz     :     0.021103
      dyz     :     0.009644
      dx2y2   :     0.026691
      dxy     :     0.014082
      f0      :     0.001582  f :     0.019645
      f+1     :     0.002080
      f-1     :     0.002257
      f+2     :     0.005519
      f-2     :     0.001192
      f+3     :     0.002888
      f-3     :     0.004127
 83 H s       :     0.616879  s :     0.616879
      pz      :     0.119768  p :     0.467233
      px      :     0.118521
      py      :     0.228944
      dz2     :     0.009665  d :     0.108952
      dxz     :     0.002695
      dyz     :     0.035745
      dx2y2   :     0.028543
      dxy     :     0.032304
 84 H s       :     0.622718  s :     0.622718
      pz      :     0.139290  p :     0.380508
      px      :     0.150374
      py      :     0.090843
      dz2     :     0.024403  d :     0.101003
      dxz     :     0.026557
      dyz     :     0.010099
      dx2y2   :     0.020273
      dxy     :     0.019671
 85 O s       :     3.194786  s :     3.194786
      pz      :     1.588381  p :     4.518855
      px      :     1.403580
      py      :     1.526893
      dz2     :     0.004259  d :     0.059362
      dxz     :     0.015767
      dyz     :     0.014285
      dx2y2   :     0.009637
      dxy     :     0.015414
      f0      :     0.002089  f :     0.014123
      f+1     :     0.000688
      f-1     :     0.000860
      f+2     :     0.003078
      f-2     :     0.003902
      f+3     :     0.002198
      f-3     :     0.001309
 86 H s       :     0.610205  s :     0.610205
      pz      :     0.108527  p :     0.352036
      px      :     0.147766
      py      :     0.095743
      dz2     :     0.010904  d :     0.090944
      dxz     :     0.025176
      dyz     :     0.007631
      dx2y2   :     0.025351
      dxy     :     0.021882
 87 H s       :     0.646988  s :     0.646988
      pz      :     0.149599  p :     0.406874
      px      :     0.107925
      py      :     0.149351
      dz2     :     0.022181  d :     0.106279
      dxz     :     0.017299
      dyz     :     0.023257
      dx2y2   :     0.026100
      dxy     :     0.017442
 88 O s       :     3.187914  s :     3.187914
      pz      :     1.379288  p :     4.465712
      px      :     1.657782
      py      :     1.428642
      dz2     :     0.030314  d :     0.094187
      dxz     :     0.013327
      dyz     :     0.020108
      dx2y2   :     0.019238
      dxy     :     0.011202
      f0      :     0.007088  f :     0.018941
      f+1     :     0.001564
      f-1     :     0.002088
      f+2     :     0.002162
      f-2     :     0.001815
      f+3     :     0.000976
      f-3     :     0.003248
 89 H s       :     0.619952  s :     0.619952
      pz      :     0.177300  p :     0.384116
      px      :     0.118084
      py      :     0.088732
      dz2     :     0.034821  d :     0.102869
      dxz     :     0.036425
      dyz     :     0.029623
      dx2y2   :     0.001185
      dxy     :     0.000814
 90 H s       :     0.606412  s :     0.606412
      pz      :     0.083776  p :     0.403850
      px      :     0.109077
      py      :     0.210998
      dz2     :     0.013537  d :     0.091825
      dxz     :     0.003555
      dyz     :     0.021875
      dx2y2   :     0.023194
      dxy     :     0.029664
 91 O s       :     3.152535  s :     3.152535
      pz      :     1.300104  p :     4.361789
      px      :     1.438728
      py      :     1.622957
      dz2     :     0.027275  d :     0.122246
      dxz     :     0.037225
      dyz     :     0.014607
      dx2y2   :     0.026551
      dxy     :     0.016588
      f0      :     0.002992  f :     0.023469
      f+1     :     0.008887
      f-1     :     0.001101
      f+2     :     0.005837
      f-2     :     0.000324
      f+3     :     0.001341
      f-3     :     0.002986
 92 H s       :     0.609761  s :     0.609761
      pz      :     0.174158  p :     0.407435
      px      :     0.118533
      py      :     0.114743
      dz2     :     0.027091  d :     0.100438
      dxz     :     0.031487
      dyz     :     0.030521
      dx2y2   :     0.004864
      dxy     :     0.006476
 93 H s       :     0.619331  s :     0.619331
      pz      :     0.105305  p :     0.385971
      px      :     0.162575
      py      :     0.118091
      dz2     :     0.023815  d :     0.105396
      dxz     :     0.024179
      dyz     :     0.015448
      dx2y2   :     0.018601
      dxy     :     0.023353
 94 O s       :     3.203477  s :     3.203477
      pz      :     1.500012  p :     4.505809
      px      :     1.361853
      py      :     1.643944
      dz2     :     0.020772  d :     0.070402
      dxz     :     0.009431
      dyz     :     0.015038
      dx2y2   :     0.020620
      dxy     :     0.004541
      f0      :     0.002068  f :     0.017510
      f+1     :     0.004830
      f-1     :     0.003464
      f+2     :     0.001748
      f-2     :     0.000838
      f+3     :     0.004048
      f-3     :     0.000515
 95 H s       :     0.611098  s :     0.611098
      pz      :     0.219914  p :     0.466342
      px      :     0.096546
      py      :     0.149883
      dz2     :     0.035465  d :     0.101804
      dxz     :     0.021401
      dyz     :     0.028860
      dx2y2   :     0.009080
      dxy     :     0.006998
 96 H s       :     0.628896  s :     0.628896
      pz      :     0.098850  p :     0.378614
      px      :     0.168080
      py      :     0.111685
      dz2     :     0.008166  d :     0.100062
      dxz     :     0.032310
      dyz     :     0.000107
      dx2y2   :     0.024664
      dxy     :     0.034815
 97 O s       :     3.220655  s :     3.220655
      pz      :     1.330476  p :     4.486949
      px      :     1.576197
      py      :     1.580276
      dz2     :     0.017627  d :     0.101970
      dxz     :     0.040176
      dyz     :     0.025963
      dx2y2   :     0.008916
      dxy     :     0.009288
      f0      :     0.001426  f :     0.018538
      f+1     :     0.005532
      f-1     :     0.002528
      f+2     :     0.003161
      f-2     :     0.004484
      f+3     :     0.001260
      f-3     :     0.000147
 98 H s       :     0.607454  s :     0.607454
      pz      :     0.162714  p :     0.457741
      px      :     0.189668
      py      :     0.105359
      dz2     :     0.024528  d :     0.095456
      dxz     :     0.025467
      dyz     :     0.019405
      dx2y2   :     0.013199
      dxy     :     0.012858
 99 H s       :     0.586811  s :     0.586811
      pz      :     0.219963  p :     0.494547
      px      :     0.130512
      py      :     0.144073
      dz2     :     0.025488  d :     0.094708
      dxz     :     0.022427
      dyz     :     0.021969
      dx2y2   :     0.013104
      dxy     :     0.011720
100 O s       :     3.217842  s :     3.217842
      pz      :     1.508357  p :     4.482066
      px      :     1.507621
      py      :     1.466088
      dz2     :     0.002413  d :     0.069689
      dxz     :     0.020762
      dyz     :     0.015942
      dx2y2   :     0.005997
      dxy     :     0.024574
      f0      :     0.002640  f :     0.017440
      f+1     :     0.000639
      f-1     :     0.001064
      f+2     :     0.001565
      f-2     :     0.005878
      f+3     :     0.002082
      f-3     :     0.003571
101 H s       :     0.618433  s :     0.618433
      pz      :     0.106234  p :     0.355856
      px      :     0.145456
      py      :     0.104166
      dz2     :     0.017835  d :     0.092494
      dxz     :     0.020422
      dyz     :     0.011593
      dx2y2   :     0.021879
      dxy     :     0.020766
102 H s       :     0.629675  s :     0.629675
      pz      :     0.123640  p :     0.374685
      px      :     0.123632
      py      :     0.127413
      dz2     :     0.023089  d :     0.099212
      dxz     :     0.017701
      dyz     :     0.018820
      dx2y2   :     0.018967
      dxy     :     0.020636
103 O s       :     3.204992  s :     3.204992
      pz      :     1.546051  p :     4.532751
      px      :     1.460847
      py      :     1.525852
      dz2     :     0.009985  d :     0.071394
      dxz     :     0.008251
      dyz     :     0.021252
      dx2y2   :     0.021777
      dxy     :     0.010129
      f0      :     0.000412  f :     0.017302
      f+1     :     0.002667
      f-1     :     0.003614
      f+2     :     0.004106
      f-2     :     0.000597
      f+3     :     0.003699
      f-3     :     0.002208
104 H s       :     0.615660  s :     0.615660
      pz      :     0.155110  p :     0.397298
      px      :     0.092049
      py      :     0.150138
      dz2     :     0.028866  d :     0.099011
      dxz     :     0.015379
      dyz     :     0.024691
      dx2y2   :     0.014816
      dxy     :     0.015257
105 H s       :     0.617557  s :     0.617557
      pz      :     0.102070  p :     0.414430
      px      :     0.209498
      py      :     0.102862
      dz2     :     0.009950  d :     0.098648
      dxz     :     0.028965
      dyz     :     0.002720
      dx2y2   :     0.028232
      dxy     :     0.028780
106 O s       :     3.175264  s :     3.175264
      pz      :     1.499080  p :     4.397364
      px      :     1.552275
      py      :     1.346009
      dz2     :     0.034163  d :     0.123787
      dxz     :     0.025609
      dyz     :     0.019852
      dx2y2   :     0.032795
      dxy     :     0.011369
      f0      :     0.002128  f :     0.021818
      f+1     :     0.003271
      f-1     :     0.004938
      f+2     :     0.002504
      f-2     :     0.003131
      f+3     :     0.000637
      f-3     :     0.005209
107 H s       :     0.580044  s :     0.580044
      pz      :     0.083515  p :     0.412142
      px      :     0.083703
      py      :     0.244924
      dz2     :     0.007818  d :     0.083755
      dxz     :     0.000019
      dyz     :     0.026553
      dx2y2   :     0.023433
      dxy     :     0.025931
108 H s       :     0.629233  s :     0.629233
      pz      :     0.141246  p :     0.388943
      px      :     0.156160
      py      :     0.091537
      dz2     :     0.027653  d :     0.106196
      dxz     :     0.025024
      dyz     :     0.014607
      dx2y2   :     0.022836
      dxy     :     0.016076
109 O s       :     3.217058  s :     3.217058
      pz      :     1.435760  p :     4.496046
      px      :     1.534770
      py      :     1.525515
      dz2     :     0.009925  d :     0.084984
      dxz     :     0.027937
      dyz     :     0.021774
      dx2y2   :     0.014069
      dxy     :     0.011280
      f0      :     0.002487  f :     0.017670
      f+1     :     0.002064
      f-1     :     0.001732
      f+2     :     0.004351
      f-2     :     0.003884
      f+3     :     0.002221
      f-3     :     0.000931
110 H s       :     0.591771  s :     0.591771
      pz      :     0.105932  p :     0.337664
      px      :     0.146072
      py      :     0.085660
      dz2     :     0.019721  d :     0.086585
      dxz     :     0.023221
      dyz     :     0.010858
      dx2y2   :     0.016736
      dxy     :     0.016049
111 H s       :     0.593063  s :     0.593063
      pz      :     0.179238  p :     0.453663
      px      :     0.125360
      py      :     0.149065
      dz2     :     0.026274  d :     0.100493
      dxz     :     0.019582
      dyz     :     0.021765
      dx2y2   :     0.016697
      dxy     :     0.016176
112 O s       :     3.172701  s :     3.172701
      pz      :     1.588143  p :     4.409523
      px      :     1.445343
      py      :     1.376037
      dz2     :     0.019031  d :     0.120193
      dxz     :     0.012626
      dyz     :     0.020946
      dx2y2   :     0.028836
      dxy     :     0.038755
      f0      :     0.002160  f :     0.024246
      f+1     :     0.002066
      f-1     :     0.001685
      f+2     :     0.000590
      f-2     :     0.004959
      f+3     :     0.008126
      f-3     :     0.004660
113 H s       :     0.613077  s :     0.613077
      pz      :     0.112206  p :     0.405546
      px      :     0.157638
      py      :     0.135703
      dz2     :     0.012074  d :     0.099680
      dxz     :     0.015155
      dyz     :     0.019007
      dx2y2   :     0.027500
      dxy     :     0.025944
114 H s       :     0.602900  s :     0.602900
      pz      :     0.132502  p :     0.400926
      px      :     0.138254
      py      :     0.130170
      dz2     :     0.018191  d :     0.098348
      dxz     :     0.018099
      dyz     :     0.015987
      dx2y2   :     0.023009
      dxy     :     0.023062
115 O s       :     3.188303  s :     3.188303
      pz      :     1.633934  p :     4.453112
      px      :     1.493257
      py      :     1.325921
      dz2     :     0.012027  d :     0.084372
      dxz     :     0.009837
      dyz     :     0.013452
      dx2y2   :     0.023309
      dxy     :     0.025748
      f0      :     0.001478  f :     0.018908
      f+1     :     0.001592
      f-1     :     0.002122
      f+2     :     0.000883
      f-2     :     0.001650
      f+3     :     0.004935
      f-3     :     0.006247
116 H s       :     0.608782  s :     0.608782
      pz      :     0.115293  p :     0.424562
      px      :     0.115451
      py      :     0.193818
      dz2     :     0.008538  d :     0.099852
      dxz     :     0.002987
      dyz     :     0.033235
      dx2y2   :     0.022606
      dxy     :     0.032486
117 H s       :     0.617959  s :     0.617959
      pz      :     0.122471  p :     0.389777
      px      :     0.171987
      py      :     0.095319
      dz2     :     0.010978  d :     0.104889
      dxz     :     0.028096
      dyz     :     0.009751
      dx2y2   :     0.033395
      dxy     :     0.022669
118 O s       :     3.174017  s :     3.174017
      pz      :     1.475299  p :     4.391434
      px      :     1.332278
      py      :     1.583856
      dz2     :     0.021653  d :     0.103013
      dxz     :     0.030256
      dyz     :     0.003586
      dx2y2   :     0.039777
      dxy     :     0.007741
      f0      :     0.003418  f :     0.020836
      f+1     :     0.007269
      f-1     :     0.001160
      f+2     :     0.003324
      f-2     :     0.000735
      f+3     :     0.001691
      f-3     :     0.003240
119 H s       :     0.631307  s :     0.631307
      pz      :     0.170147  p :     0.383494
      px      :     0.098544
      py      :     0.114803
      dz2     :     0.034364  d :     0.103282
      dxz     :     0.023478
      dyz     :     0.026277
      dx2y2   :     0.008655
      dxy     :     0.010508
120 H s       :     0.620302  s :     0.620302
      pz      :     0.120845  p :     0.430039
      px      :     0.186017
      py      :     0.123177
      dz2     :     0.010807  d :     0.110190
      dxz     :     0.034902
      dyz     :     0.005548
      dx2y2   :     0.024122
      dxy     :     0.034812
121 O s       :     3.171391  s :     3.171391
      pz      :     1.543221  p :     4.458950
      px      :     1.563957
      py      :     1.351773
      dz2     :     0.013276  d :     0.074836
      dxz     :     0.008593
      dyz     :     0.020637
      dx2y2   :     0.009907
      dxy     :     0.022423
      f0      :     0.000312  f :     0.018065
      f+1     :     0.002846
      f-1     :     0.003610
      f+2     :     0.000719
      f-2     :     0.004373
      f+3     :     0.004875
      f-3     :     0.001330
122 H s       :     0.642255  s :     0.642255
      pz      :     0.167163  p :     0.435603
      px      :     0.150764
      py      :     0.117677
      dz2     :     0.035739  d :     0.116879
      dxz     :     0.024389
      dyz     :     0.020334
      dx2y2   :     0.018621
      dxy     :     0.017796
123 H s       :     0.615929  s :     0.615929
      pz      :     0.102683  p :     0.378250
      px      :     0.135790
      py      :     0.139776
      dz2     :     0.008431  d :     0.101303
      dxz     :     0.008550
      dyz     :     0.025396
      dx2y2   :     0.030031
      dxy     :     0.028895
124 O s       :     3.191724  s :     3.191724
      pz      :     1.607740  p :     4.423958
      px      :     1.491877
      py      :     1.324341
      dz2     :     0.012419  d :     0.094250
      dxz     :     0.011201
      dyz     :     0.015321
      dx2y2   :     0.012603
      dxy     :     0.042706
      f0      :     0.001196  f :     0.020065
      f+1     :     0.001829
      f-1     :     0.001904
      f+2     :     0.001003
      f-2     :     0.004642
      f+3     :     0.005860
      f-3     :     0.003632
125 H s       :     0.623844  s :     0.623844
      pz      :     0.135033  p :     0.383187
      px      :     0.130303
      py      :     0.117851
      dz2     :     0.021720  d :     0.101177
      dxz     :     0.015775
      dyz     :     0.020088
      dx2y2   :     0.020268
      dxy     :     0.023326
126 H s       :     0.608359  s :     0.608359
      pz      :     0.102446  p :     0.358673
      px      :     0.138302
      py      :     0.117926
      dz2     :     0.008308  d :     0.095510
      dxz     :     0.013200
      dyz     :     0.019583
      dx2y2   :     0.028137
      dxy     :     0.026282
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 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      6.7121     6.0000    -0.7121     3.8071     3.8071     0.0000
  1 H      0.8039     1.0000     0.1961     0.9554     0.9554     0.0000
  2 H      0.8243     1.0000     0.1757     0.9608     0.9608     0.0000
  3 C      5.8122     6.0000     0.1878     3.0325     3.0325     0.0000
  4 H      0.8990     1.0000     0.1010     1.0172     1.0172     0.0000
  5 H      0.8792     1.0000     0.1208     0.9926     0.9926    -0.0000
  6 C      6.6953     6.0000    -0.6953     3.9084     3.9084    -0.0000
  7 H      0.8577     1.0000     0.1423     0.9984     0.9984    -0.0000
  8 H      0.7670     1.0000     0.2330     0.7984     0.7984    -0.0000
  9 C      5.8142     6.0000     0.1858     2.8886     2.8886     0.0000
 10 H      0.8701     1.0000     0.1299     1.0023     1.0023     0.0000
 11 H      0.7369     1.0000     0.2631     0.9070     0.9070     0.0000
 12 O      8.5616     8.0000    -0.5616     1.7466     1.7466     0.0000
 13 H      0.7379     1.0000     0.2621     0.9401     0.9401     0.0000
 14 O      8.3645     8.0000    -0.3645     1.6979     1.6979    -0.0000
 15 H      0.7296     1.0000     0.2704     0.9667     0.9667    -0.0000
 16 O      8.5360     8.0000    -0.5360     2.0233     2.0233    -0.0000
 17 H      0.6727     1.0000     0.3273     0.9321     0.9321     0.0000
 18 H      0.8047     1.0000     0.1953     1.0358     1.0358     0.0000
 19 O      8.4467     8.0000    -0.4467     1.9228     1.9228    -0.0000
 20 H      0.8156     1.0000     0.1844     1.0078     1.0078    -0.0000
 21 H      0.7619     1.0000     0.2381     0.9679     0.9679     0.0000
 22 O      8.6529     8.0000    -0.6529     2.0253     2.0253    -0.0000
 23 H      0.6919     1.0000     0.3081     0.9349     0.9349     0.0000
 24 H      0.6776     1.0000     0.3224     0.9164     0.9164    -0.0000
 25 O      8.4903     8.0000    -0.4903     2.1238     2.1238    -0.0000
 26 H      0.7546     1.0000     0.2454     0.9633     0.9633    -0.0000
 27 H      0.7363     1.0000     0.2637     0.9357     0.9357    -0.0000
 28 O      8.6972     8.0000    -0.6972     2.0189     2.0189    -0.0000
 29 H      0.7124     1.0000     0.2876     0.9469     0.9469    -0.0000
 30 H      0.6283     1.0000     0.3717     0.8594     0.8594    -0.0000
 31 O      8.5108     8.0000    -0.5108     1.9021     1.9021    -0.0000
 32 H      0.7424     1.0000     0.2576     0.9890     0.9890    -0.0000
 33 H      0.7281     1.0000     0.2719     0.9651     0.9651     0.0000
 34 O      8.4838     8.0000    -0.4838     1.9775     1.9775    -0.0000
 35 H      0.7059     1.0000     0.2941     0.9422     0.9422    -0.0000
 36 H      0.8029     1.0000     0.1971     0.9927     0.9927    -0.0000
 37 O      8.5495     8.0000    -0.5495     1.8829     1.8829    -0.0000
 38 H      0.7283     1.0000     0.2717     0.9641     0.9641    -0.0000
 39 H      0.7106     1.0000     0.2894     0.9580     0.9580     0.0000
 40 O      8.5943     8.0000    -0.5943     1.9438     1.9438    -0.0000
 41 H      0.7083     1.0000     0.2917     0.9433     0.9433     0.0000
 42 H      0.6651     1.0000     0.3349     0.9029     0.9029    -0.0000
 43 O      8.6114     8.0000    -0.6114     1.8193     1.8193     0.0000
 44 H      0.6942     1.0000     0.3058     0.9166     0.9166     0.0000
 45 H      0.7014     1.0000     0.2986     0.9847     0.9847     0.0000
 46 O      8.6061     8.0000    -0.6061     1.8805     1.8805    -0.0000
 47 H      0.6901     1.0000     0.3099     0.9212     0.9212     0.0000
 48 H      0.6661     1.0000     0.3339     0.9326     0.9326    -0.0000
 49 O      8.6840     8.0000    -0.6840     2.1651     2.1651    -0.0000
 50 H      0.6956     1.0000     0.3044     0.9047     0.9047     0.0000
 51 H      0.6428     1.0000     0.3572     0.8898     0.8898    -0.0000
 52 O      8.5670     8.0000    -0.5670     1.8729     1.8729    -0.0000
 53 H      0.7121     1.0000     0.2879     0.9612     0.9612    -0.0000
 54 H      0.7190     1.0000     0.2810     0.9895     0.9895    -0.0000
 55 O      8.5045     8.0000    -0.5045     1.9062     1.9062     0.0000
 56 H      0.7481     1.0000     0.2519     0.9603     0.9603    -0.0000
 57 H      0.7579     1.0000     0.2421     0.9993     0.9993     0.0000
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580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.1025 B(  0-C ,  2-H ) :   1.0672 B(  0-C ,  3-C ) :   0.4354 
B(  0-C , 14-O ) :   0.8423 B(  0-C , 37-O ) :  -0.1350 B(  3-C ,  4-H ) :   1.0205 
B(  3-C ,  5-H ) :   1.0633 B(  3-C ,  6-C ) :   0.7304 B(  3-C , 14-O ) :  -0.1116 
B(  6-C ,  7-H ) :   1.0871 B(  6-C ,  8-H ) :   1.0257 B(  6-C ,  9-C ) :   0.5037 
B(  6-C , 28-O ) :   0.1266 B(  6-C ,112-O ) :   0.1047 B(  6-C ,115-O ) :   0.2074 
B(  9-C , 10-H ) :   1.0094 B(  9-C , 11-H ) :   0.9455 B(  9-C , 12-O ) :   0.6721 
B(  9-C ,112-O ) :  -0.1833 B( 12-O , 13-H ) :   0.9438 B( 14-O , 15-H ) :   0.9929 
B( 14-O , 31-O ) :   0.1000 B( 14-O , 37-O ) :   0.1731 B( 15-H , 37-O ) :  -0.1296 
B( 16-O , 17-H ) :   0.8954 B( 16-O , 18-H ) :   0.9868 B( 19-O , 20-H ) :   0.9824 
B( 19-O , 21-H ) :   0.9108 B( 22-O , 23-H ) :   0.9333 B( 22-O , 24-H ) :   0.8847 
B( 25-O , 26-H ) :   0.9595 B( 25-O , 27-H ) :   0.9446 B( 28-O , 29-H ) :   0.9092 
B( 28-O , 30-H ) :   0.8958 B( 28-O , 46-O ) :   0.1394 B( 31-O , 32-H ) :   0.9366 
B( 31-O , 33-H ) :   0.9325 B( 34-O , 35-H ) :   0.8957 B( 34-O , 36-H ) :   0.9777 
B( 37-O , 38-H ) :   0.9441 B( 37-O , 39-H ) :   0.9069 B( 40-O , 41-H ) :   0.9426 
B( 40-O , 42-H ) :   0.8524 B( 43-O , 44-H ) :   0.8493 B( 43-O , 45-H ) :   0.8998 
B( 46-O , 47-H ) :   0.9055 B( 46-O , 48-H ) :   0.9158 B( 49-O , 50-H ) :   0.9343 
B( 49-O , 51-H ) :   0.9029 B( 49-O ,118-O ) :   0.1119 B( 52-O , 53-H ) :   0.9442 
B( 52-O , 54-H ) :   0.9341 B( 52-O ,112-O ) :   0.1452 B( 52-O ,113-H ) :  -0.1079 
B( 55-O , 56-H ) :   0.8896 B( 55-O , 57-H ) :   0.9889 B( 58-O , 59-H ) :   0.9347 
B( 58-O , 60-H ) :   0.9365 B( 61-O , 62-H ) :   0.8965 B( 61-O , 63-H ) :   0.9298 
B( 64-O , 65-H ) :   0.9384 B( 64-O , 66-H ) :   0.9372 B( 67-O , 68-H ) :   0.8747 
B( 67-O , 69-H ) :   0.9764 B( 70-O , 71-H ) :   0.8846 B( 70-O , 72-H ) :   0.9367 
B( 73-O , 74-H ) :   0.9358 B( 73-O , 75-H ) :   0.8850 B( 76-O , 77-H ) :   0.9311 
B( 76-O , 78-H ) :   0.9542 B( 79-O , 80-H ) :   0.9440 B( 79-O , 81-H ) :   0.9423 
B( 82-O , 83-H ) :   0.9091 B( 82-O , 84-H ) :   0.9515 B( 85-O , 86-H ) :   0.9141 
B( 85-O , 87-H ) :   0.9609 B( 88-O , 89-H ) :   0.9326 B( 88-O , 90-H ) :   0.8731 
B( 91-O , 92-H ) :   0.9675 B( 91-O , 93-H ) :   0.9700 B( 94-O , 95-H ) :   0.9265 
B( 94-O , 96-H ) :   0.9744 B( 97-O , 98-H ) :   0.8653 B( 97-O , 99-H ) :   0.8250 
B(100-O ,101-H ) :   0.8934 B(100-O ,102-H ) :   0.9337 B(103-O ,104-H ) :   0.8970 
B(103-O ,105-H ) :   0.9759 B(106-O ,107-H ) :   0.8730 B(106-O ,108-H ) :   0.9706 
B(109-O ,110-H ) :   0.8361 B(109-O ,111-H ) :   0.8727 B(112-O ,113-H ) :   0.9892 
B(112-O ,114-H ) :   0.9366 B(115-O ,116-H ) :   0.9427 B(115-O ,117-H ) :   0.9094 
B(118-O ,119-H ) :   0.9880 B(118-O ,120-H ) :   0.9269 B(121-O ,122-H ) :   1.0128 
B(121-O ,123-H ) :   0.9826 B(124-O ,125-H ) :   0.9530 B(124-O ,126-H ) :   0.9494 


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

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

Total SCF time: 0 days 0 hours 17 min 16 sec 

Total time                  ....    1036.881 sec
Sum of individual times     ....    1010.427 sec  ( 97.4%)

Fock matrix formation       ....     909.316 sec  ( 87.7%)
  Split-RI-J                ....      72.893 sec  (  8.0% of F)
  Chain of spheres X        ....     774.560 sec  ( 85.2% of F)
  XC integration            ....      49.615 sec  (  5.5% of F)
    Basis function eval.    ....       9.023 sec  ( 18.2% of XC)
    Density eval.           ....      21.819 sec  ( 44.0% of XC)
    XC-Functional eval.     ....       0.345 sec  (  0.7% of XC)
    XC-Potential eval.      ....      12.377 sec  ( 24.9% of XC)
Diagonalization             ....      16.633 sec  (  1.6%)
Density matrix formation    ....       3.135 sec  (  0.3%)
Population analysis         ....       5.630 sec  (  0.5%)
Initial guess               ....       9.032 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      18.051 sec  (  1.7%)
SOSCF solution              ....      17.909 sec  (  1.7%)
Grid generation             ....      30.724 sec  (  3.0%)

Maximum memory used throughout the entire SCF-calculation: 1557.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -3297.663830847635
-------------------------   --------------------



           ************************************************************
           *        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                  ...  625
Basis set dimensions             ... 3154
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 ( 37.8 sec)
RI-J gradient            (SHARK) ... done ( 17.7 sec)
COSX-gradient                    ... done (233.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1494 FIXED CARTESIAN COORDINATES
   1   C   :    0.013027211   -0.036684836   -0.007909767
   2   H   :   -0.002888933    0.003599345   -0.000721330
   3   H   :    0.006736195    0.014264695   -0.004328980
   4   C   :   -0.017914355    0.004441119    0.039283559
   5   H   :   -0.014059995   -0.003308488   -0.024919254
   6   H   :    0.012315193   -0.001212139   -0.001397989
   7   C   :   -0.044839296   -0.028964673   -0.014932025
   8   H   :    0.001470781    0.015697396    0.024768120
   9   H   :    0.017361255   -0.016310916    0.006156243
  10   C   :   -0.004675949    0.067078319   -0.023379797
  11   H   :    0.021782494   -0.025701189   -0.005830601
  12   H   :    0.008454912   -0.009544076    0.030980806
  13   O   :   -0.005935642    0.023301986   -0.007995365
  14   H   :    0.007259237    0.000056219   -0.013879765
  15   O   :    0.001582991   -0.006936366    0.012415210
  16   H   :   -0.007193237   -0.000748909   -0.004850587
  17   O   :   -0.037576582    0.018375868   -0.032293659
  18   H   :    0.016139537    0.010031003   -0.000363305
  19   H   :    0.022748142   -0.028012662    0.030768510
  20   O   :    0.016870256   -0.008107397    0.057400742
  21   H   :   -0.031457375    0.033987994   -0.058931147
  22   H   :    0.015109923   -0.018965381    0.005568166
  23   O   :   -0.048474267    0.002754164    0.007448382
  24   H   :    0.035418961   -0.003060928   -0.018384186
  25   H   :    0.003147412    0.001480127    0.016161371
  26   O   :    0.002089348   -0.026347210    0.017391514
  27   H   :   -0.012885675    0.005398794    0.000599727
  28   H   :    0.017841793    0.022369130   -0.022067759
  29   O   :   -0.014067640   -0.028110678   -0.008981070
  30   H   :    0.001716852    0.022304476   -0.006112857
  31   H   :    0.023762258    0.013474531    0.020615176
  32   O   :    0.007999337   -0.010041562    0.047289608
  33   H   :   -0.025144583   -0.000987114   -0.032831872
  34   H   :    0.013631907    0.012262548   -0.020543420
  35   O   :    0.003620716   -0.009808693   -0.012873369
  36   H   :   -0.007699996    0.002881461    0.014919118
  37   H   :    0.004972724    0.005682738   -0.000365011
  38   O   :   -0.008960152    0.000966929   -0.003777428
  39   H   :    0.004828565    0.003020938    0.002151554
  40   H   :    0.008725515   -0.007037224    0.000152662
  41   O   :   -0.001657568    0.006965197    0.010641158
  42   H   :    0.011033147   -0.013372092    0.004100801
  43   H   :   -0.001449009   -0.000269477   -0.005213815
  44   O   :   -0.020432112    0.029602640    0.022668336
  45   H   :    0.006373636   -0.001319212   -0.012057686
  46   H   :    0.022924332   -0.030361072   -0.004567717
  47   O   :   -0.031627404   -0.004620738    0.020684163
  48   H   :    0.014628551    0.009817191   -0.047000312
  49   H   :   -0.001109083   -0.005790715    0.019086614
  50   O   :    0.021403760    0.004216428    0.032140500
  51   H   :   -0.013063926    0.003123370   -0.015793278
  52   H   :   -0.008022895   -0.003445977   -0.005216984
  53   O   :   -0.004408814   -0.004818059    0.003378368
  54   H   :    0.000249797    0.007189740   -0.004987451
  55   H   :    0.002608472    0.002342652    0.002988812
  56   O   :    0.000160990    0.015239759    0.032125291
  57   H   :    0.009259301   -0.014628270    0.012261160
  58   H   :   -0.007841070   -0.000408842   -0.040703852
  59   O   :    0.003583667   -0.001968857   -0.038219724
  60   H   :   -0.003270949    0.010239207    0.007884828
  61   H   :   -0.003137803   -0.010910515    0.018589914
  62   O   :    0.013898159   -0.009510701   -0.054616754
  63   H   :   -0.021671638   -0.012784900    0.006959491
  64   H   :    0.007371859    0.017037029    0.039232827
  65   O   :    0.012778855   -0.021027323   -0.011204763
  66   H   :    0.006147980    0.001862515   -0.000578209
  67   H   :   -0.013625614    0.031429702   -0.001290226
  68   O   :    0.025103428    0.008963779    0.002044592
  69   H   :   -0.011927235    0.007236927   -0.002039684
  70   H   :   -0.010029060   -0.007089553   -0.001127127
  71   O   :   -0.006823747   -0.006265629   -0.002149502
  72   H   :   -0.008673192    0.009108680    0.005964934
  73   H   :    0.006682836   -0.003544851   -0.004790247
  74   O   :   -0.046491953   -0.008623822    0.009564227
  75   H   :    0.031266859   -0.006808556    0.014259911
  76   H   :   -0.002860911    0.008472354   -0.011753667
  77   O   :   -0.005922689   -0.043784646    0.001333070
  78   H   :   -0.002464142   -0.005589154    0.007415445
  79   H   :   -0.005035588    0.044487421   -0.016075429
  80   O   :    0.017601920   -0.014323291    0.006802192
  81   H   :   -0.002506062    0.006210129    0.004392530
  82   H   :   -0.005283726    0.000219244   -0.001931426
  83   O   :   -0.010195785   -0.028936881    0.003662844
  84   H   :    0.022690339    0.033728103    0.002134067
  85   H   :   -0.012532089   -0.016778669    0.001117356
  86   O   :    0.016393996    0.022702648    0.022939496
  87   H   :   -0.013950166   -0.003155403   -0.004107119
  88   H   :    0.000713415   -0.011669658   -0.017877474
  89   O   :    0.009009054   -0.013614648   -0.024889226
  90   H   :    0.008221687    0.001271271    0.024486891
  91   H   :   -0.006791413    0.016501448    0.011624267
  92   O   :   -0.004544429   -0.005367628    0.006673458
  93   H   :    0.003352662    0.001886957    0.012799872
  94   H   :    0.017411231    0.000087545   -0.019552460
  95   O   :   -0.000814869   -0.009660713   -0.013761919
  96   H   :    0.011584869    0.009149670    0.011949921
  97   H   :   -0.006372911   -0.009908590   -0.008671611
  98   O   :   -0.005668113   -0.000077539   -0.002633298
  99   H   :    0.004119762   -0.003453079    0.002086550
 100   H   :    0.009499610   -0.009022128   -0.005207070
 101   O   :   -0.013606484   -0.010328515    0.007863062
 102   H   :    0.008789694    0.008827776   -0.005047005
 103   H   :   -0.004123645    0.000529499    0.002746959
 104   O   :   -0.009127135    0.002157252    0.000216428
 105   H   :   -0.008622845   -0.005096160   -0.000150779
 106   H   :    0.006395632    0.009152579   -0.004426819
 107   O   :   -0.015941547    0.043948142   -0.012848504
 108   H   :    0.002938246   -0.032310534    0.004316611
 109   H   :    0.019166290   -0.005854879    0.017987626
 110   O   :    0.015910288   -0.011769444   -0.036159153
 111   H   :   -0.006076103    0.005973940    0.006976878
 112   H   :    0.002180843   -0.007999393    0.004222840
 113   O   :   -0.021497916   -0.004256092   -0.001198701
 114   H   :    0.003524408    0.009638891   -0.002558338
 115   H   :    0.016287541   -0.001478355    0.003618346
 116   O   :   -0.013355991   -0.003613116   -0.007686019
 117   H   :   -0.005725999    0.013253612   -0.004752921
 118   H   :    0.019934119   -0.026216110   -0.002351841
 119   O   :   -0.030438235   -0.006067099    0.013752113
 120   H   :   -0.017386771   -0.002270416   -0.007817668
 121   H   :    0.044719558   -0.006491357   -0.001533318
 122   O   :   -0.027105741    0.019926395    0.039746996
 123   H   :    0.018650543   -0.038926023   -0.041895724
 124   H   :   -0.001169713    0.018137503    0.010494955
 125   O   :    0.016622279    0.008074489   -0.001713466
 126   H   :   -0.006106217    0.000991527   -0.003906267
 127   H   :   -0.006549870    0.003152209    0.002541936
 128   Q   :    0.259321799    0.007655622    0.053138345
 129   Q   :   -0.181571767   -0.179549424    0.048262980
 130   Q   :   -0.071087503    0.173679148   -0.101809938
 131   Q   :    0.118725866    0.138338673   -0.206202267
 132   Q   :    0.027588253   -0.279100509    0.012727686
 133   Q   :   -0.151837878    0.151029754    0.173461081
 134   Q   :   -0.082398957    0.208750275   -0.142881958
 135   Q   :    0.042676138   -0.227075383   -0.071970496
 136   Q   :    0.039867897    0.026547040    0.193016640
 137   Q   :    0.049522122    0.089407091   -0.254476255
 138   Q   :   -0.141436484    0.132892774    0.173403603
 139   Q   :    0.097757422   -0.232968419    0.082630073
 140   Q   :   -0.084532201   -0.098017622    0.255130737
 141   Q   :   -0.164679826   -0.031832001   -0.244655610
 142   Q   :    0.242035024    0.125977714   -0.022453533
 143   Q   :    0.161252065   -0.210711117   -0.130243390
 144   Q   :   -0.062470036   -0.028113407    0.271059724
 145   Q   :   -0.107438140    0.239147470   -0.141466646
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 425   Q   :   -0.045329089    0.100849527    0.286906667
 426   Q   :   -0.116192472    0.088781931   -0.194534680
 427   Q   :    0.168555850   -0.189476803   -0.072044675
 428   Q   :    0.182324830   -0.053983127    0.191684935
 429   Q   :   -0.000663539   -0.125600337   -0.265270674
 430   Q   :   -0.180958898    0.173039072    0.073619871
 431   Q   :    0.008286222   -0.118211503   -0.267592319
 432   Q   :    0.177153501    0.201146803    0.111862786
 433   Q   :   -0.188413554   -0.086738584    0.158841772
 434   Q   :    0.030696380    0.112958151   -0.264687891
 435   Q   :   -0.245111680    0.025844683    0.155640340
 436   Q   :    0.213452972   -0.127616254    0.108513203
 437   Q   :    0.117817580   -0.231845058   -0.099100574
 438   Q   :   -0.241048742   -0.015539421    0.163619138
 439   Q   :    0.122210008    0.253391599   -0.056273423
 440   Q   :    0.210501868   -0.066491633    0.174298200
 441   Q   :    0.020376494   -0.008165805   -0.274295112
 442   Q   :   -0.223002675    0.068281739    0.102773213
 443   Q   :    0.057771246   -0.306797361    0.069125730
 444   Q   :    0.193458413    0.167305818   -0.060492247
 445   Q   :   -0.251825437    0.137675550   -0.000861111
 446   Q   :   -0.125848619   -0.324156326    0.080257492
 447   Q   :   -0.152760134    0.168689154   -0.167135550
 448   Q   :    0.279062786    0.155167524    0.088691314
 449   Q   :    0.001087350    0.163218093    0.196589305
 450   Q   :    0.107601824    0.019451092   -0.209649107
 451   Q   :   -0.106062983   -0.182323464    0.005507875
 452   Q   :    0.230074718    0.127894938   -0.047333802
 453   Q   :   -0.005530694   -0.271294626    0.099099777
 454   Q   :   -0.222634784    0.152691791   -0.043134079
 455   Q   :    0.222853177    0.029357095   -0.092001449
 456   Q   :   -0.177513813    0.129951528    0.147309638
 457   Q   :   -0.048539648   -0.155222910   -0.044158327
 458   Q   :    0.009168084    0.146681597    0.239713568
 459   Q   :   -0.240672478   -0.096103265   -0.105560657
 460   Q   :    0.232522767   -0.051186537   -0.124003217
 461   Q   :   -0.207430935    0.024914805   -0.141162281
 462   Q   :    0.095834714    0.156955921    0.159985053
 463   Q   :    0.116332558   -0.177017176   -0.017069567
 464   Q   :   -0.055150467   -0.199466014   -0.171217183
 465   Q   :    0.047107147   -0.024006881    0.258873298
 466   Q   :    0.009688760    0.219870242   -0.077415632
 467   Q   :    0.012796881   -0.060743749   -0.216652239
 468   Q   :   -0.201349158    0.084143339    0.178074128
 469   Q   :    0.182429390   -0.033064790    0.045398196
 470   Q   :   -0.240010442   -0.062915665   -0.136175227
 471   Q   :    0.208390781    0.165255321   -0.124714680
 472   Q   :    0.026796708   -0.093164774    0.260758593
 473   Q   :   -0.190146353    0.143872895    0.178743454
 474   Q   :    0.215771914   -0.142092287    0.099869720
 475   Q   :   -0.020724824   -0.000286296   -0.264414074
 476   Q   :   -0.202667221    0.122188073    0.189837826
 477   Q   :    0.157162073    0.176110924   -0.154051746
 478   Q   :    0.040920994   -0.301770256   -0.046061559
 479   Q   :   -0.128243102    0.109073937    0.228613987
 480   Q   :    0.195964166    0.098584014   -0.138653507
 481   Q   :   -0.067757194   -0.207447183   -0.077169876
 482   Q   :    0.125924444    0.072556406    0.192865567
 483   Q   :   -0.176944452   -0.158628433   -0.043576123
 484   Q   :    0.054826298    0.075339676   -0.149032920
 485   Q   :    0.228583144   -0.144396610   -0.066240868
 486   Q   :   -0.229344267   -0.117433351    0.087592381
 487   Q   :    0.007355053    0.251667405   -0.016930690
 488   Q   :   -0.121140085   -0.250485295    0.097473007
 489   Q   :   -0.149029604    0.247072295   -0.017760967
 490   Q   :    0.257545141    0.000546416   -0.070345184
 491   Q   :    0.181877568    0.200669590   -0.069783849
 492   Q   :   -0.283591264    0.016045422   -0.035890997
 493   Q   :    0.093557517   -0.217082350    0.102965626
 494   Q   :   -0.082994551    0.081709524   -0.225207572
 495   Q   :    0.197475699   -0.188736951    0.070550643
 496   Q   :   -0.118121588    0.105665286    0.159863288
 497   Q   :   -0.078824503    0.212674728    0.111663879
 498   Q   :    0.227112911   -0.082830635   -0.124127670
 499   Q   :   -0.148928071   -0.135901694    0.015455150
 500   Q   :   -0.164648583    0.244239444    0.009221585
 501   Q   :    0.179896075   -0.085269625    0.163305180
 502   Q   :   -0.025019267   -0.160657009   -0.176737241
 503   Q   :   -0.293620089    0.017643619   -0.040582026
 504   Q   :    0.146028482    0.216383233    0.039393483
 505   Q   :    0.154146089   -0.236241838   -0.012827288
 506   Q   :    0.216015763    0.070061526    0.159838543
 507   Q   :   -0.140260815    0.202642910   -0.165924805
 508   Q   :   -0.064657788   -0.270303869    0.007206325
 509   Q   :   -0.203948337   -0.119505284   -0.152230632
 510   Q   :    0.078339744    0.275300301   -0.047071830
 511   Q   :    0.132512145   -0.157824685    0.195094985
 512   Q   :   -0.210931330   -0.167105131   -0.070245288
 513   Q   :   -0.001988003    0.185562884    0.171090157
 514   Q   :    0.223356252   -0.033883361   -0.087030701
 515   Q   :    0.257727698   -0.144363883    0.061172396
 516   Q   :   -0.220106813    0.006257784    0.215283290
 517   Q   :   -0.033791238    0.127975875   -0.272122531
 518   Q   :   -0.168436514   -0.063452764   -0.229589419
 519   Q   :   -0.071654969    0.187397506    0.209562666
 520   Q   :    0.236799681   -0.118054046    0.016479578
 521   Q   :    0.256297623   -0.077343420    0.115370278
 522   Q   :   -0.011207588    0.158588669   -0.198810696
 523   Q   :   -0.247191370   -0.076356009    0.097213951
 524   Q   :    0.087343167   -0.156982861    0.215202176
 525   Q   :    0.092839263    0.193882651   -0.096525059
 526   Q   :   -0.191630032   -0.041010325   -0.105827365
 527   Q   :   -0.061904601    0.312326877    0.026927546
 528   Q   :    0.258226439   -0.066755675   -0.037875195
 529   Q   :   -0.214222107   -0.247934272    0.010287690
 530   Q   :    0.131306685   -0.077474342    0.183352521
 531   Q   :    0.063826487    0.267593078   -0.127691087
 532   Q   :   -0.188943619   -0.178467665   -0.064137983
 533   Q   :    0.085459871   -0.226980804   -0.181613129
 534   Q   :   -0.198668477   -0.031985674    0.149047544
 535   Q   :    0.125014706    0.266256205    0.020428022
 536   Q   :    0.143178913   -0.171051469    0.157397805
 537   Q   :   -0.240183059    0.055919154    0.020937109
 538   Q   :    0.103867380    0.105779230   -0.168581289
 539   Q   :   -0.024140608    0.000524802    0.304512821
 540   Q   :    0.052256622   -0.270472608   -0.147969981
 541   Q   :   -0.034051913    0.265998771   -0.150981797
 542   Q   :    0.265076985    0.010121749    0.142600097
 543   Q   :   -0.247016374    0.007862703    0.188513014
 544   Q   :   -0.019858041   -0.012823280   -0.329952129
 545   Q   :    0.136988991    0.204719422   -0.192502596
 546   Q   :    0.063824623   -0.054644118    0.268997316
 547   Q   :   -0.204918850   -0.155451281   -0.075793329
 548   Q   :   -0.088449066    0.027485680    0.252298229
 549   Q   :   -0.151937344    0.117167239   -0.260015138
 550   Q   :    0.246977243   -0.146391355   -0.000889835
 551   Q   :   -0.056348797   -0.263560119   -0.095684967
 552   Q   :    0.215835035    0.155945091   -0.063218675
 553   Q   :   -0.148373463    0.117178562    0.158014832
 554   Q   :   -0.149666044    0.144323015   -0.179716269
 555   Q   :    0.193833261    0.131253639    0.160241164
 556   Q   :   -0.031930179   -0.275770398    0.027445452
 557   Q   :    0.173590414    0.271158737   -0.037010868
 558   Q   :   -0.177290747   -0.099451902   -0.135390457
 559   Q   :   -0.000521076   -0.157649069    0.177748308
 560   Q   :    0.254502468    0.045302253   -0.125201973
 561   Q   :   -0.055505234   -0.110270125    0.225511736
 562   Q   :   -0.195876459    0.068406150   -0.096439872
 563   Q   :    0.013812381   -0.157818935    0.171846946
 564   Q   :    0.181761741    0.076494619   -0.179453725
 565   Q   :   -0.188862285    0.079476242   -0.007959227
 566   Q   :    0.156893050    0.279602937   -0.031969933
 567   Q   :   -0.099148659   -0.095011574    0.288619084
 568   Q   :   -0.049712746   -0.186274592   -0.250411473
 569   Q   :   -0.005971216   -0.034890742    0.267921033
 570   Q   :    0.203415422    0.040173999   -0.166159746
 571   Q   :   -0.195636663   -0.001427896   -0.100576190
 572   Q   :   -0.196188769    0.161856932   -0.023775822
 573   Q   :    0.012208725   -0.218204513    0.190405987
 574   Q   :    0.181895878    0.053213812   -0.155717818
 575   Q   :    0.051950311   -0.131864764    0.262109434
 576   Q   :   -0.140195254    0.207226890   -0.076704576
 577   Q   :    0.077698955   -0.072998691   -0.182421708
 578   Q   :   -0.280275356    0.027890412   -0.031229167
 579   Q   :    0.188269945   -0.067656183   -0.175800009
 580   Q   :    0.080220765    0.042820799    0.197066924
 581   Q   :    0.222206954   -0.073112665   -0.088929844
 582   Q   :   -0.081594899    0.015128932    0.258298419
 583   Q   :   -0.139874175    0.066127913   -0.165477656
 584   Q   :   -0.189735627    0.232329409   -0.036715599
 585   Q   :   -0.004516856   -0.163642396    0.242272943
 586   Q   :    0.186383346   -0.064667115   -0.196652581
 587   Q   :    0.029566810   -0.247186590    0.096920826
 588   Q   :   -0.087387575    0.201674138    0.128772418
 589   Q   :    0.061236166    0.036338934   -0.232612820
 590   Q   :    0.253905144    0.019610927    0.076897911
 591   Q   :   -0.099401634   -0.224709000   -0.164308251
 592   Q   :   -0.158045043    0.194793845    0.087452036
 593   Q   :   -0.084759082    0.285272425   -0.060608702
 594   Q   :    0.224108128   -0.113693443   -0.160358631
 595   Q   :   -0.143162345   -0.160167829    0.220426729
 596   Q   :   -0.159251771   -0.190973809    0.052303654
 597   Q   :    0.072734720    0.241901766    0.166315213
 598   Q   :    0.084367652   -0.042211322   -0.205720595
 599   Q   :    0.200373312   -0.119622220    0.161235776
 600   Q   :   -0.027622320    0.269046921   -0.046698815
 601   Q   :   -0.170851031   -0.152921675   -0.125031868
 602   Q   :   -0.241984061    0.148700354    0.050933902
 603   Q   :    0.255301802    0.089917514    0.067543611
 604   Q   :   -0.021542243   -0.238606756   -0.115328809
 605   Q   :    0.115300352   -0.145176501   -0.186510291
 606   Q   :   -0.288111678    0.015251826    0.074632502
 607   Q   :    0.168490749    0.132380559    0.123614827
 608   Q   :   -0.217569244   -0.121670519    0.088358151
 609   Q   :    0.141912596   -0.073255366   -0.222557593
 610   Q   :    0.078299964    0.195933201    0.134768094
 611   Q   :    0.255672071    0.135969518   -0.017636399
 612   Q   :   -0.200353653   -0.000115448   -0.189800106
 613   Q   :   -0.044893724   -0.127335119    0.203252068
 614   Q   :   -0.304391461    0.061330201   -0.115144377
 615   Q   :    0.077886756   -0.213150588    0.181317013
 616   Q   :    0.227605971    0.155383626   -0.062296383
 617   Q   :    0.006821889   -0.185933405   -0.141636447
 618   Q   :   -0.170818354    0.176298680    0.034394714
 619   Q   :    0.149359973    0.014442475    0.101860614
 620   Q   :   -0.245165491    0.098834518   -0.151260052
 621   Q   :    0.067542429    0.070321624    0.250493746
 622   Q   :    0.169010317   -0.174095482   -0.092559935
 623   Q   :   -0.107350452   -0.114050478   -0.225133344
 624   Q   :   -0.111758173    0.212691112    0.171591525
 625   Q   :    0.223268181   -0.095936309    0.045202747

Difference to translation invariance:
           :    0.0015863721   -0.0004779470   -0.0001264625

Difference to rotation invariance:
           :    0.0045007288    0.0418552874   -0.0419056825

Norm of the cartesian gradient     ...    6.1358303762
RMS gradient                       ...    0.1417009328
MAX gradient                       ...    0.3299521289

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

Total SCF gradient time            ...      352.064 sec

One electron gradient       ....      37.752 sec  ( 10.7%)
RI-J Coulomb gradient       ....      17.747 sec  (  5.0%)
COSX gradient               ....     233.854 sec  ( 66.4%)
XC gradient                 ....      25.386 sec  (  7.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 1138.4 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                                         ... final007.orca.gbw
Electron density                                ... final007.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.241422, 20.573975 18.711951)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.73179      -0.41542       0.07401
Nuclear contribution   :      5.09136       2.99032      11.79416
                        -----------------------------------------
Total Dipole Moment    :      3.35957       2.57490      11.86817
                        -----------------------------------------
Magnitude (a.u.)       :     12.60041
Magnitude (Debye)      :     32.02770



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001442     0.001285     0.001227 
Rotational constants in MHz :    43.233649    38.510308    36.799517 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     2.436513   -10.631583     6.308979 
x,y,z [Debye]:     6.193123   -27.023335    16.036151 

 

Timings for individual modules:

Sum of individual times         ...     1416.519 sec (=  23.609 min)
GTO integral calculation        ...       17.486 sec (=   0.291 min)   1.2 %
SCF iterations                  ...     1042.170 sec (=  17.369 min)  73.6 %
SCF Gradient evaluation         ...      356.863 sec (=   5.948 min)  25.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 23 minutes 46 seconds 413 msec
