
                                 *****************
                                 * 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 = final042.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.19  11.47  12.09  #1
| 28>   H  8.6  10.83  12.76  #2
| 29>   H  8.54  12.24  11.63  #3
| 30>   C  9.79  10.6  10.91  #4
| 31>   H  10.28  9.63  11.27  #5
| 32>   H  8.91  10.26  10.42  #6
| 33>   C  10.67  11.44  10  #7
| 34>   H  11.18  12.26  10.5  #8
| 35>   H  10.06  11.84  9.18  #9
| 36>   C  11.76  10.54  9.37  #10
| 37>   H  11.39  9.76  8.72  #11
| 38>   H  12.27  10.04  10.09  #12
| 39>   O  12.7  11.35  8.56  #13
| 40>   H  13.35  10.82  8.13  #14
| 41>   O  10.28  12.13  12.86  #15
| 42>   H  9.96  12.23  13.77  #16
| 43>   O  10.16  12.1  15.57  #17
| 44>   H  10.69  11.3  15.61  #18
| 45>   H  10.62  12.85  16.04  #19
| 46>   O  14.08  7.83  10.59  #20
| 47>   H  14.61  8.64  10.39  #21
| 48>   H  13.62  7.68  9.74  #22
| 49>   O  12  7.04  8.65  #23
| 50>   H  11.97  6.14  8.26  #24
| 51>   H  11.27  6.78  9.18  #25
| 52>   O  7.82  7.58  10.66  #26
| 53>   H  8.57  6.99  10.44  #27
| 54>   H  7.3  8  9.95  #28
| 55>   O  11.34  15.2  9.38  #29
| 56>   H  11.91  14.65  8.82  #30
| 57>   H  11.59  15.13  10.34  #31
| 58>   O  6.74  14.07  11.43  #32
| 59>   H  5.96  13.56  11.22  #33
| 60>   H  6.41  14.97  11.72  #34
| 61>   O  15.41  8.32  7.54  #35
| 62>   H  15.03  7.5  7.84  #36
| 63>   H  16.36  8.23  7.49  #37
| 64>   O  11.41  9.12  6.46  #38
| 65>   H  11.48  8.82  5.45  #39
| 66>   H  11.65  8.34  7.09  #40
| 67>   O  7.84  13.82  8.47  #41
| 68>   H  7.57  13.23  7.71  #42
| 69>   H  7.91  13.3  9.28  #43
| 70>   O  7.43  13.36  14.76  #44
| 71>   H  6.92  13.05  15.53  #45
| 72>   H  8.37  13.29  14.99  #46
| 73>   O  12.93  12.05  13.45  #47
| 74>   H  13.47  12.28  12.66  #48
| 75>   H  12.03  12.04  13.14  #49
| 76>   O  9.82  5.78  9.98  #50
| 77>   H  9.93  5.3  10.81  #51
| 78>   H  9.37  5.24  9.32  #52
| 79>   O  11.5  9.31  15.45  #53
| 80>   H  12.33  9.55  15.05  #54
| 81>   H  10.98  8.67  14.9  #55
| 82>   O  12.51  4.72  7.28  #56
| 83>   H  12.44  5.17  6.44  #57
| 84>   H  12.11  3.91  7  #58
| 85>   O  14.58  12.35  11.37  #59
| 86>   H  14.65  11.67  10.65  #60
| 87>   H  14.78  13.14  10.94  #61
| 88>   O  12.24  17.74  8.7  #62
| 89>   H  11.89  18.03  7.88  #63
| 90>   H  11.83  16.88  8.97  #64
| 91>   O  13.21  13.77  8.06  #65
| 92>   H  12.84  13.95  7.18  #66
| 93>   H  13.01  12.84  8.34  #67
| 94>   O  12.87  6.52  13.1  #68
| 95>   H  13.07  7.06  12.29  #69
| 96>   H  13.32  7.02  13.75  #70
| 97>   O  6.24  4.72  10.39  #71
| 98>   H  6.76  4.21  9.7  #72
| 99>   H  6.7  5.59  10.55  #73
|100>   O  6.43  10.95  13.27  #74
|101>   H  6.68  11.81  13.57  #75
|102>   H  5.9  11.1  12.51  #76
|103>   O  15.51  10.07  9.91  #77
|104>   H  16.26  10.11  10.46  #78
|105>   H  15.83  9.83  9.04  #79
|106>   O  12.06  14.04  16.73  #80
|107>   H  12.21  14.31  17.65  #81
|108>   H  11.51  14.71  16.27  #82
|109>   O  6.6  8.09  13.13  #83
|110>   H  7.08  7.97  12.28  #84
|111>   H  6.69  9.01  13.45  #85
|112>   O  6.36  8.89  8.76  #86
|113>   H  5.9  9.43  9.45  #87
|114>   H  5.69  8.62  8.1  #88
|115>   O  10.98  14.62  6.68  #89
|116>   H  10.51  14.77  7.5  #90
|117>   H  10.51  15.24  6.07  #91
|118>   O  15.49  5.34  8.79  #92
|119>   H  16.4  5.14  8.55  #93
|120>   H  15.61  6.05  9.38  #94
|121>   O  9.12  15.11  12.57  #95
|122>   H  8.38  14.5  12.39  #96
|123>   H  9.98  14.64  12.43  #97
|124>   O  13.98  10.35  6.4  #98
|125>   H  14.58  9.63  6.52  #99
|126>   H  13.06  10.03  6.41  #100
|127>   O  8.13  10.29  16.91  #101
|128>   H  8.52  11.16  16.78  #102
|129>   H  8.55  9.77  16.23  #103
|130>   O  11.93  14.86  12.27  #104
|131>   H  11.96  15.84  12.49  #105
|132>   H  12.49  14.39  12.89  #106
|133>   O  12.83  4.17  10.1  #107
|134>   H  11.92  3.88  10.21  #108
|135>   H  12.98  4.59  9.22  #109
|136>   Q  0.6645  4.52$  18.36$  11.63$
|137>   Q  0.6645  4.36$  19.74$  12.22$
|138>   Q  -1.3290  4.08$  19.05$  11.86$
|139>   Q  0.6645  13.33$  13.36$  4.73$
|140>   Q  0.6645  13.81$  14.67$  5.25$
|141>   Q  -1.3290  13.9$  13.89$  5.02$
|142>   Q  0.6645  3.38$  3.84$  10.16$
|143>   Q  0.6645  4.35$  4.96$  10.62$
|144>   Q  -1.3290  3.6$  4.59$  10.48$
|145>   Q  0.6645  4.28$  7.05$  15.5$
|146>   Q  0.6645  5.01$  6.78$  16.79$
|147>   Q  -1.3290  4.43$  7.13$  16.31$
|148>   Q  0.6645  1.61$  7.23$  7.02$
|149>   Q  0.6645  2.05$  7.36$  8.47$
|150>   Q  -1.3290  2.03$  7.59$  7.66$
|151>   Q  0.6645  20.58$  15.11$  6.99$
|152>   Q  0.6645  19.51$  14.83$  5.91$
|153>   Q  -1.3290  20.21$  15.17$  6.21$
|154>   Q  0.6645  2.86$  9.86$  14.14$
|155>   Q  0.6645  3.26$  8.28$  13.76$
|156>   Q  -1.3290  2.83$  9.06$  13.74$
|157>   Q  0.6645  9.86$  15.12$  2.41$
|158>   Q  0.6645  8.65$  15.81$  1.76$
|159>   Q  -1.3290  9.36$  15.78$  2.25$
|160>   Q  0.6645  -0.34$  11.55$  6.02$
|161>   Q  0.6645  0.88$  11.45$  7.02$
|162>   Q  -1.3290  0.18$  11.82$  6.66$
|163>   Q  0.6645  20.13$  13.64$  9.77$
|164>   Q  0.6645  20.23$  12.21$  9.97$
|165>   Q  -1.3290  20.22$  12.98$  10.24$
|166>   Q  0.6645  12.73$  11.71$  3.65$
|167>   Q  0.6645  11.39$  12.28$  3.98$
|168>   Q  -1.3290  12.16$  12.32$  3.69$
|169>   Q  0.6645  1.89$  16.95$  15.05$
|170>   Q  0.6645  3.01$  16.51$  16.04$
|171>   Q  -1.3290  2.32$  16.97$  15.77$
|172>   Q  0.6645  5.37$  16.73$  10.17$
|173>   Q  0.6645  6.6$  17.4$  10.8$
|174>   Q  -1.3290  5.82$  17.09$  10.79$
|175>   Q  0.6645  19.83$  6.55$  11.95$
|176>   Q  0.6645  21.17$  5.92$  12.64$
|177>   Q  -1.3290  20.66$  6.52$  12.3$
|178>   Q  0.6645  14.1$  12.33$  14.84$
|179>   Q  0.6645  14.6$  12.19$  16.34$
|180>   Q  -1.3290  14.52$  12$  15.51$
|181>   Q  0.6645  5.56$  8.14$  3$
|182>   Q  0.6645  6.85$  8.56$  2.64$
|183>   Q  -1.3290  6.09$  8.47$  2.47$
|184>   Q  0.6645  5.24$  13.45$  17.13$
|185>   Q  0.6645  6.06$  12.4$  17.79$
|186>   Q  -1.3290  5.69$  12.76$  17.15$
|187>   Q  0.6645  11.64$  6.17$  17.87$
|188>   Q  0.6645  11.49$  4.68$  17.86$
|189>   Q  -1.3290  11.22$  5.46$  17.86$
|190>   Q  0.6645  14.03$  3.7$  6.21$
|191>   Q  0.6645  15.17$  4.28$  7.18$
|192>   Q  -1.3290  14.81$  3.8$  6.56$
|193>   Q  0.6645  10.22$  3.84$  2.93$
|194>   Q  0.6645  9.97$  2.65$  3.74$
|195>   Q  -1.3290  10.05$  3.46$  3.65$
|196>   Q  0.6645  12.68$  1.02$  7.86$
|197>   Q  0.6645  12.88$  -0.14$  9.01$
|198>   Q  -1.3290  13.12$  0.44$  8.38$
|199>   Q  0.6645  4.14$  9.79$  10.75$
|200>   Q  0.6645  4.79$  11.13$  10.34$
|201>   Q  -1.3290  4.82$  10.33$  10.65$
|202>   Q  0.6645  7.84$  9.75$  6.43$
|203>   Q  0.6645  9.38$  9.25$  6.43$
|204>   Q  -1.3290  8.6$  9.52$  6.1$
|205>   Q  0.6645  17.03$  12.84$  14.69$
|206>   Q  0.6645  16.63$  12.05$  13.39$
|207>   Q  -1.3290  17.11$  12.52$  13.88$
|208>   Q  0.6645  19.9$  7.64$  13.93$
|209>   Q  0.6645  18.9$  8.73$  14.51$
|210>   Q  -1.3290  19.5$  8.13$  14.52$
|211>   Q  0.6645  18.84$  7.29$  2.44$
|212>   Q  0.6645  18.71$  8.1$  1.1$
|213>   Q  -1.3290  18.49$  7.84$  1.88$
|214>   Q  0.6645  5.34$  2.96$  13.41$
|215>   Q  0.6645  5.91$  3.61$  12.19$
|216>   Q  -1.3290  5.91$  3.4$  12.99$
|217>   Q  0.6645  4.88$  11.81$  5.24$
|218>   Q  0.6645  3.84$  11.54$  6.31$
|219>   Q  -1.3290  4.44$  11.98$  5.95$
|220>   Q  0.6645  16.79$  18.79$  3.52$
|221>   Q  0.6645  15.6$  17.88$  3.6$
|222>   Q  -1.3290  15.99$  18.59$  3.41$
|223>   Q  0.6645  3.37$  13.56$  12.92$
|224>   Q  0.6645  2.22$  12.59$  12.53$
|225>   Q  -1.3290  2.9$  12.83$  12.92$
|226>   Q  0.6645  9.11$  3.41$  14.06$
|227>   Q  0.6645  7.76$  4.14$  13.62$
|228>   Q  -1.3290  8.54$  4.04$  13.95$
|229>   Q  0.6645  10.3$  15.9$  21.1$
|230>   Q  0.6645  9.93$  14.46$  20.61$
|231>   Q  -1.3290  10.35$  15.01$  21.09$
|232>   Q  0.6645  6.57$  10.77$  7.85$
|233>   Q  0.6645  6.03$  11.66$  6.98$
|234>   Q  -1.3290  6.65$  11.36$  7.37$
|235>   Q  0.6645  11.24$  1.98$  8.05$
|236>   Q  0.6645  10.42$  2.13$  6.82$
|237>   Q  -1.3290  11.15$  2.04$  7.24$
|238>   Q  0.6645  15.01$  10.12$  17.3$
|239>   Q  0.6645  15.73$  8.9$  17.78$
|240>   Q  -1.3290  15.57$  9.5$  17.21$
|241>   Q  0.6645  17.02$  15.69$  7.48$
|242>   Q  0.6645  16.54$  17$  8.32$
|243>   Q  -1.3290  16.91$  16.2$  8.18$
|244>   Q  0.6645  17.98$  3.59$  8.07$
|245>   Q  0.6645  18.12$  4.39$  6.9$
|246>   Q  -1.3290  18.02$  4.31$  7.72$
|247>   Q  0.6645  5.28$  15.43$  7.95$
|248>   Q  0.6645  6.31$  14.81$  9.07$
|249>   Q  -1.3290  5.61$  15.24$  8.73$
|250>   Q  0.6645  8.34$  13.25$  18.8$
|251>   Q  0.6645  8.82$  14.56$  18.26$
|252>   Q  -1.3290  8.93$  13.8$  18.58$
|253>   Q  0.6645  2.4$  16.29$  9.07$
|254>   Q  0.6645  2.07$  17.13$  10.28$
|255>   Q  -1.3290  2.37$  16.46$  9.89$
|256>   Q  0.6645  8.98$  5.2$  15.59$
|257>   Q  0.6645  9.41$  5.46$  16.89$
|258>   Q  -1.3290  8.9$  5.57$  16.3$
|259>   Q  0.6645  16.42$  6.87$  1.81$
|260>   Q  0.6645  16.21$  5.38$  2.32$
|261>   Q  -1.3290  16.02$  6.11$  1.89$
|262>   Q  0.6645  8.21$  17.27$  20.89$
|263>   Q  0.6645  6.73$  17.58$  21.29$
|264>   Q  -1.3290  7.38$  17.09$  21.01$
|265>   Q  0.6645  6.84$  15.14$  14.15$
|266>   Q  0.6645  6.32$  16.62$  14.1$
|267>   Q  -1.3290  6.33$  15.79$  13.93$
|268>   Q  0.6645  16.39$  13.12$  8.71$
|269>   Q  0.6645  15.21$  13.48$  7.8$
|270>   Q  -1.3290  15.98$  13.21$  7.99$
|271>   Q  0.6645  12.51$  16.52$  17.24$
|272>   Q  0.6645  12.6$  16.98$  18.76$
|273>   Q  -1.3290  12.21$  16.78$  18$
|274>   Q  0.6645  20.68$  8.35$  11.45$
|275>   Q  0.6645  19.43$  9.21$  11.78$
|276>   Q  -1.3290  20.23$  9.06$  11.49$
|277>   Q  0.6645  16.63$  12.71$  10.84$
|278>   Q  0.6645  18.24$  12.83$  10.75$
|279>   Q  -1.3290  17.43$  12.66$  10.49$
|280>   Q  0.6645  2.02$  11.82$  3.48$
|281>   Q  0.6645  3.45$  11.31$  3.13$
|282>   Q  -1.3290  2.61$  11.25$  3.18$
|283>   Q  0.6645  5.42$  16.51$  2.91$
|284>   Q  0.6645  5.86$  15.2$  3.51$
|285>   Q  -1.3290  5.85$  16.03$  3.48$
|286>   Q  0.6645  3.19$  15.98$  5.18$
|287>   Q  0.6645  2.02$  15.46$  4.45$
|288>   Q  -1.3290  2.5$  16.06$  4.75$
|289>   Q  0.6645  18.34$  13.97$  13.09$
|290>   Q  0.6645  18.72$  15.06$  11.89$
|291>   Q  -1.3290  18.6$  14.72$  12.7$
|292>   Q  0.6645  10.65$  2.47$  17.69$
|293>   Q  0.6645  11.64$  2.7$  16.56$
|294>   Q  -1.3290  11.4$  2.66$  17.36$
|295>   Q  0.6645  5.1$  7$  13.24$
|296>   Q  0.6645  4.52$  5.67$  13.26$
|297>   Q  -1.3290  4.51$  6.46$  13.47$
|298>   Q  0.6645  8.43$  16.1$  5.95$
|299>   Q  0.6645  8.75$  15.89$  4.52$
|300>   Q  -1.3290  8.93$  16.17$  5.27$
|301>   Q  0.6645  16.12$  10.6$  21.1$
|302>   Q  0.6645  14.65$  11.12$  20.97$
|303>   Q  -1.3290  15.38$  10.73$  20.7$
|304>   Q  0.6645  5.42$  6.51$  6.94$
|305>   Q  0.6645  4$  7.19$  7.3$
|306>   Q  -1.3290  4.86$  7.16$  7.15$
|307>   Q  0.6645  15.41$  19.81$  11.02$
|308>   Q  0.6645  15.84$  20.91$  10.03$
|309>   Q  -1.3290  15.83$  20.12$  10.37$
|310>   Q  0.6645  9.38$  7.49$  15.49$
|311>   Q  0.6645  8.47$  8.04$  14.24$
|312>   Q  -1.3290  9.12$  8.03$  14.81$
|313>   Q  0.6645  6.88$  5.36$  16.79$
|314>   Q  0.6645  6.28$  5.37$  18.22$
|315>   Q  -1.3290  6.3$  5.26$  17.39$
|316>   Q  0.6645  14.73$  13.69$  3.39$
|317>   Q  0.6645  15.41$  12.67$  2.62$
|318>   Q  -1.3290  15.05$  13.39$  2.69$
|319>   Q  0.6645  0.97$  8.45$  14.39$
|320>   Q  0.6645  -0.45$  8.32$  15.02$
|321>   Q  -1.3290  0.38$  8.42$  15.02$
|322>   Q  0.6645  9.92$  15.48$  14.49$
|323>   Q  0.6645  9.41$  15.9$  15.99$
|324>   Q  -1.3290  9.96$  15.74$  15.35$
|325>   Q  0.6645  17.9$  9.92$  7.21$
|326>   Q  0.6645  18.92$  9.19$  8.11$
|327>   Q  -1.3290  18.19$  9.26$  7.71$
|328>   Q  0.6645  5.07$  7.78$  5.35$
|329>   Q  0.6645  4.39$  6.7$  4.48$
|330>   Q  -1.3290  4.63$  7.48$  4.67$
|331>   Q  0.6645  21.55$  10.6$  12.43$
|332>   Q  0.6645  22.11$  10.59$  13.76$
|333>   Q  -1.3290  21.85$  10.96$  13.09$
|334>   Q  0.6645  11.3$  1.65$  10.55$
|335>   Q  0.6645  9.88$  1.94$  10.53$
|336>   Q  -1.3290  10.65$  2.03$  10.24$
|337>   Q  0.6645  12.94$  6.28$  0.4$
|338>   Q  0.6645  13.95$  6.45$  1.51$
|339>   Q  -1.3290  13.3$  6.68$  1.05$
|340>   Q  0.6645  6.47$  9.53$  17.91$
|341>   Q  0.6645  5.17$  8.7$  17.59$
|342>   Q  -1.3290  5.71$  9.13$  18.07$
|343>   Q  0.6645  12.08$  17.61$  1.32$
|344>   Q  0.6645  11.88$  16.05$  1.56$
|345>   Q  -1.3290  12.3$  16.77$  1.35$
|346>   Q  0.6645  15.31$  18.68$  17.08$
|347>   Q  0.6645  14.28$  17.71$  16.46$
|348>   Q  -1.3290  14.7$  18.44$  16.54$
|349>   Q  0.6645  5.55$  21.51$  13.36$
|350>   Q  0.6645  6.44$  20.38$  13.03$
|351>   Q  -1.3290  5.85$  20.94$  12.87$
|352>   Q  0.6645  17.66$  13.09$  0.47$
|353>   Q  0.6645  18.18$  14.16$  1.49$
|354>   Q  -1.3290  17.95$  13.83$  0.71$
|355>   Q  0.6645  0.86$  11.94$  10.22$
|356>   Q  0.6645  1.33$  10.45$  10.26$
|357>   Q  -1.3290  1.08$  11.19$  9.89$
|358>   Q  0.6645  8.01$  11.26$  0.51$
|359>   Q  0.6645  9.24$  11.97$  1.17$
|360>   Q  -1.3290  8.5$  11.54$  1.18$
|361>   Q  0.6645  4.73$  14.26$  5.73$
|362>   Q  0.6645  5.3$  15.69$  5.21$
|363>   Q  -1.3290  4.92$  15.13$  5.77$
|364>   Q  0.6645  3.41$  11.95$  14.6$
|365>   Q  0.6645  4.07$  11.32$  15.79$
|366>   Q  -1.3290  3.44$  11.42$  15.24$
|367>   Q  0.6645  3.77$  15.56$  11.75$
|368>   Q  0.6645  4.6$  15.36$  13.04$
|369>   Q  -1.3290  3.88$  15.3$  12.55$
|370>   Q  0.6645  16.86$  10.51$  3.34$
|371>   Q  0.6645  17.76$  9.58$  2.53$
|372>   Q  -1.3290  17.57$  10.3$  2.93$
|373>   Q  0.6645  2.54$  10.99$  8.28$
|374>   Q  0.6645  2.65$  9.62$  7.51$
|375>   Q  -1.3290  2.67$  10.46$  7.6$
|376>   Q  0.6645  13.65$  12.35$  18.42$
|377>   Q  0.6645  14.98$  11.96$  18.99$
|378>   Q  -1.3290  14.46$  12.07$  18.37$
|379>   Q  0.6645  7.02$  18.16$  5.98$
|380>   Q  0.6645  5.84$  18.11$  7$
|381>   Q  -1.3290  6.58$  17.86$  6.65$
|382>   Q  0.6645  15.39$  15.07$  2.03$
|383>   Q  0.6645  14.67$  16.36$  1.81$
|384>   Q  -1.3290  15.32$  15.86$  1.77$
|385>   Q  0.6645  12.98$  3.14$  3.6$
|386>   Q  0.6645  13.09$  4.47$  3.98$
|387>   Q  -1.3290  13.38$  3.81$  3.61$
|388>   Q  0.6645  2.12$  15.78$  13.27$
|389>   Q  0.6645  0.61$  15.14$  13.44$
|390>   Q  -1.3290  1.24$  15.77$  13.31$
|391>   Q  0.6645  16.09$  4.43$  11.67$
|392>   Q  0.6645  16.5$  4.7$  13.17$
|393>   Q  -1.3290  16.61$  4.64$  12.34$
|394>   Q  0.6645  17.92$  10.96$  14.95$
|395>   Q  0.6645  17.17$  10.11$  15.98$
|396>   Q  -1.3290  17.84$  10.38$  15.55$
|397>   Q  0.6645  20.26$  9.96$  4.77$
|398>   Q  0.6645  19.86$  11.03$  3.78$
|399>   Q  -1.3290  20.38$  10.64$  4.31$
|400>   Q  0.6645  3.87$  19.35$  6.65$
|401>   Q  0.6645  3.77$  19.3$  8.09$
|402>   Q  -1.3290  4.08$  19.07$  7.37$
|403>   Q  0.6645  13.27$  19.69$  17.19$
|404>   Q  0.6645  12.98$  21.1$  17.92$
|405>   Q  -1.3290  12.79$  20.4$  17.42$
|406>   Q  0.6645  8.34$  6.55$  19.41$
|407>   Q  0.6645  7.07$  6.5$  20.34$
|408>   Q  -1.3290  7.64$  6.21$  19.78$
|409>   Q  0.6645  8.5$  0.88$  6.97$
|410>   Q  0.6645  7.66$  1.92$  6.23$
|411>   Q  -1.3290  8.36$  1.59$  6.56$
|412>   Q  0.6645  2.06$  8.44$  10.51$
|413>   Q  0.6645  2.46$  9.05$  11.85$
|414>   Q  -1.3290  2.34$  9.04$  11.01$
|415>   Q  0.6645  15.34$  1.53$  13.67$
|416>   Q  0.6645  15.17$  2.99$  14.2$
|417>   Q  -1.3290  14.95$  2.28$  13.82$
|418>   Q  0.6645  0.31$  14.09$  9.13$
|419>   Q  0.6645  0.13$  13.54$  7.6$
|420>   Q  -1.3290  0.16$  14.1$  8.29$
|421>   Q  0.6645  13.46$  8.76$  1.58$
|422>   Q  0.6645  13.13$  10.27$  1.25$
|423>   Q  -1.3290  13.31$  9.58$  1.7$
|424>   Q  0.6645  8.21$  20.35$  14.47$
|425>   Q  0.6645  8.55$  19.44$  13.15$
|426>   Q  -1.3290  8.1$  19.78$  13.81$
|427>   Q  0.6645  5.13$  15.94$  17.01$
|428>   Q  0.6645  5.17$  15.38$  15.66$
|429>   Q  -1.3290  4.8$  15.61$  16.34$
|430>   Q  0.6645  16.84$  13.87$  6.61$
|431>   Q  0.6645  16.93$  15.04$  5.5$
|432>   Q  -1.3290  17.22$  14.44$  6.04$
|433>   Q  0.6645  3.71$  10.8$  20.37$
|434>   Q  0.6645  4.48$  10.57$  19.04$
|435>   Q  -1.3290  4.17$  11.01$  19.7$
|436>   Q  0.6645  19.52$  13.65$  3.65$
|437>   Q  0.6645  18.07$  13.88$  4.3$
|438>   Q  -1.3290  18.63$  13.73$  3.65$
|439>   Q  0.6645  15.49$  19.14$  15.19$
|440>   Q  0.6645  15.6$  19.2$  13.72$
|441>   Q  -1.3290  15.85$  19.35$  14.49$
|442>   Q  0.6645  8.18$  3.87$  4.03$
|443>   Q  0.6645  6.69$  3.43$  4.04$
|444>   Q  -1.3290  7.35$  3.95$  3.89$
|445>   Q  0.6645  7.86$  0.92$  15.01$
|446>   Q  0.6645  7.31$  2.12$  14.25$
|447>   Q  -1.3290  7.88$  1.49$  14.43$
|448>   Q  0.6645  14.65$  7.81$  15.77$
|449>   Q  0.6645  15.28$  8.43$  14.52$
|450>   Q  -1.3290  14.77$  7.9$  14.95$
|451>   Q  0.6645  15.12$  7.41$  19.79$
|452>   Q  0.6645  14.9$  8.79$  19.91$
|453>   Q  -1.3290  14.83$  8.08$  19.52$
|454>   Q  0.6645  1.3$  14.63$  11.09$
|455>   Q  0.6645  0.11$  13.65$  11.44$
|456>   Q  -1.3290  0.87$  13.9$  11.07$
|457>   Q  0.6645  14.42$  10.24$  13.38$
|458>   Q  0.6645  15.33$  10.51$  14.4$
|459>   Q  -1.3290  15.14$  10.2$  13.69$
|460>   Q  0.6645  3.23$  12.95$  10.3$
|461>   Q  0.6645  4.31$  13.67$  9.54$
|462>   Q  -1.3290  3.97$  13.02$  9.94$
|463>   Q  0.6645  7.46$  9.21$  20.42$
|464>   Q  0.6645  8.88$  9.35$  19.9$
|465>   Q  -1.3290  8.17$  9.63$  20.25$
|466>   Q  0.6645  11.6$  13.4$  2.08$
|467>   Q  0.6645  10.76$  14.03$  0.85$
|468>   Q  -1.3290  10.91$  13.61$  1.6$
|469>   Q  0.6645  10.55$  8.06$  18.14$
|470>   Q  0.6645  9.3$  8.83$  17.8$
|471>   Q  -1.3290  9.79$  8.32$  18.28$
|472>   Q  0.6645  10.35$  12.52$  5.89$
|473>   Q  0.6645  9.69$  11.25$  5.55$
|474>   Q  -1.3290  9.97$  12.02$  5.4$
|475>   Q  0.6645  8.35$  3.27$  7.96$
|476>   Q  0.6645  7.52$  4.51$  7.69$
|477>   Q  -1.3290  8.01$  3.99$  8.15$
|478>   Q  0.6645  0.16$  10.67$  16.69$
|479>   Q  0.6645  1.61$  11.07$  16.26$
|480>   Q  -1.3290  0.95$  10.92$  16.81$
|481>   Q  0.6645  16.15$  5.07$  15.46$
|482>   Q  0.6645  15.04$  5.58$  14.54$
|483>   Q  -1.3290  15.54$  5$  14.9$
|484>   Q  0.6645  7.36$  11.4$  19.88$
|485>   Q  0.6645  5.92$  11.89$  19.91$
|486>   Q  -1.3290  6.75$  12.02$  19.81$
|487>   Q  0.6645  11.81$  19.75$  11.84$
|488>   Q  0.6645  11.84$  20.05$  13.43$
|489>   Q  -1.3290  11.89$  19.58$  12.69$
|490>   Q  0.6645  20.69$  5.49$  8.9$
|491>   Q  0.6645  19.34$  5.59$  8.55$
|492>   Q  -1.3290  20.03$  5.91$  8.85$
|493>   Q  0.6645  15.47$  15.46$  12.5$
|494>   Q  0.6645  15.93$  15.46$  13.9$
|495>   Q  -1.3290  15.4$  15.68$  13.28$
|496>   Q  0.6645  8.65$  17.23$  17.63$
|497>   Q  0.6645  7.39$  16.37$  17.68$
|498>   Q  -1.3290  8.16$  16.52$  17.48$
|499>   Q  0.6645  14.9$  2.79$  11.84$
|500>   Q  0.6645  14.54$  3.57$  10.5$
|501>   Q  -1.3290  15.03$  3.05$  11.03$
|502>   Q  0.6645  9.94$  19.3$  17.12$
|503>   Q  0.6645  10.66$  17.99$  17.73$
|504>   Q  -1.3290  10.04$  18.62$  17.67$
|505>   Q  0.6645  16.24$  15.18$  10.05$
|506>   Q  0.6645  14.81$  15.15$  9.83$
|507>   Q  -1.3290  15.46$  14.96$  10.26$
|508>   Q  0.6645  5.06$  15.09$  19.21$
|509>   Q  0.6645  6.41$  16.03$  19.63$
|510>   Q  -1.3290  5.83$  15.56$  19.12$
|511>   Q  0.6645  11.31$  2.24$  13.99$
|512>   Q  0.6645  10.06$  1.59$  14.55$
|513>   Q  -1.3290  10.7$  2.11$  14.56$
|514>   Q  0.6645  11.95$  14.31$  19.99$
|515>   Q  0.6645  13.43$  14.48$  19.84$
|516>   Q  -1.3290  12.69$  14.16$  19.69$
|517>   Q  0.6645  6.65$  13.72$  21.18$
|518>   Q  0.6645  7.46$  15.04$  21.6$
|519>   Q  -1.3290  7.02$  14.27$  21.72$
|520>   Q  0.6645  13.22$  16.97$  5.08$
|521>   Q  0.6645  12.41$  16.15$  6.21$
|522>   Q  -1.3290  13.02$  16.33$  5.65$
|523>   Q  0.6645  7.85$  12.79$  2.72$
|524>   Q  0.6645  8.2$  13.03$  4.12$
|525>   Q  -1.3290  7.74$  13.1$  3.47$
|526>   Q  0.6645  7.76$  16.85$  8.07$
|527>   Q  0.6645  8.52$  15.42$  8.13$
|528>   Q  -1.3290  8.43$  16.29$  8.18$
|529>   Q  0.6645  10.26$  18.82$  2.89$
|530>   Q  0.6645  9.37$  17.61$  2.92$
|531>   Q  -1.3290  9.52$  18.46$  2.84$
|532>   Q  0.6645  7.47$  6.12$  6$
|533>   Q  0.6645  6.55$  4.94$  5.6$
|534>   Q  -1.3290  6.91$  5.5$  6.14$
|535>   Q  0.6645  12.2$  8.57$  3.15$
|536>   Q  0.6645  10.68$  8.23$  3.06$
|537>   Q  -1.3290  11.43$  8.33$  3.43$
|538>   Q  0.6645  20.31$  10.01$  9.71$
|539>   Q  0.6645  21.06$  10.68$  8.45$
|540>   Q  -1.3290  20.4$  10.39$  8.92$
|541>   Q  0.6645  16.62$  17.63$  5.46$
|542>   Q  0.6645  15.41$  16.77$  6.05$
|543>   Q  -1.3290  16.04$  16.98$  5.49$
|544>   Q  0.6645  18.3$  10.12$  -0.02$
|545>   Q  0.6645  17.48$  10.72$  1.11$
|546>   Q  -1.3290  17.7$  10.61$  0.32$
|547>   Q  0.6645  18.6$  6.57$  10.26$
|548>   Q  0.6645  17.95$  5.83$  11.43$
|549>   Q  -1.3290  18.26$  6.49$  11.01$
|550>   Q  0.6645  2.74$  5.95$  15.96$
|551>   Q  0.6645  1.56$  6.92$  15.7$
|552>   Q  -1.3290  1.97$  6.19$  15.71$
|553>   Q  0.6645  16.16$  15.2$  15.94$
|554>   Q  0.6645  17.5$  14.76$  16.23$
|555>   Q  -1.3290  16.75$  14.68$  15.84$
|556>   Q  0.6645  9.84$  18.15$  5.85$
|557>   Q  0.6645  9.55$  19.39$  7.02$
|558>   Q  -1.3290  9.95$  18.89$  6.35$
|559>   Q  0.6645  10.06$  4.52$  12.74$
|560>   Q  0.6645  11.38$  5.13$  12.77$
|561>   Q  -1.3290  10.83$  4.63$  12.47$
|562>   Q  0.6645  2.85$  4.08$  13.9$
|563>   Q  0.6645  2.98$  4.13$  12.27$
|564>   Q  -1.3290  3.08$  3.85$  13.1$
|565>   Q  0.6645  12.87$  12.71$  21.23$
|566>   Q  0.6645  13.87$  12.68$  22.34$
|567>   Q  -1.3290  13.33$  12.34$  21.81$
|568>   Q  0.6645  18.31$  15.95$  9.53$
|569>   Q  0.6645  19.69$  16.21$  10.24$
|570>   Q  -1.3290  18.98$  15.79$  10.05$
|571>   Q  0.6645  6.14$  11.93$  3.35$
|572>   Q  0.6645  5.77$  10.44$  3.41$
|573>   Q  -1.3290  5.66$  11.26$  3.53$
|574>   Q  0.6645  7.54$  1$  11.12$
|575>   Q  0.6645  8.29$  1.37$  12.31$
|576>   Q  -1.3290  8.23$  1.17$  11.53$
|577>   Q  0.6645  7.74$  18.78$  3.99$
|578>   Q  0.6645  6.5$  17.94$  4.07$
|579>   Q  -1.3290  6.95$  18.64$  4.15$
|580>   Q  0.6645  16.52$  11.89$  6.8$
|581>   Q  0.6645  17.04$  11.58$  5.41$
|582>   Q  -1.3290  16.9$  11.44$  6.21$
|583>   Q  0.6645  15.47$  3.65$  3.46$
|584>   Q  0.6645  16.63$  3.29$  2.65$
|585>   Q  -1.3290  16.26$  3.7$  3.25$
|586>   Q  0.6645  8.85$  17.25$  10.2$
|587>   Q  0.6645  8.7$  16.98$  11.6$
|588>   Q  -1.3290  8.72$  17.5$  10.96$
|589>   Q  0.6645  17.71$  8.06$  11.92$
|590>   Q  0.6645  16.64$  9.07$  12.39$
|591>   Q  -1.3290  17.4$  8.79$  12.2$
|592>   Q  0.6645  5.55$  18.44$  15.19$
|593>   Q  0.6645  7.09$  18.45$  14.89$
|594>   Q  -1.3290  6.37$  18.19$  15.28$
|595>   Q  0.6645  19.48$  7.94$  6.69$
|596>   Q  0.6645  19.8$  7.44$  5.14$
|597>   Q  -1.3290  19.88$  7.91$  5.88$
|598>   Q  0.6645  12.64$  19.42$  5.19$
|599>   Q  0.6645  13.96$  19.17$  4.67$
|600>   Q  -1.3290  13.14$  19$  4.72$
|601>   Q  0.6645  14.46$  10.3$  3.16$
|602>   Q  0.6645  14.65$  10.64$  4.59$
|603>   Q  -1.3290  14.87$  10.67$  3.81$
|604>   Q  0.6645  2.29$  6.14$  10.01$
|605>   Q  0.6645  0.76$  6.3$  10.46$
|606>   Q  -1.3290  1.54$  6.55$  10.18$
|607>   Q  0.6645  6.34$  18.78$  17.04$
|608>   Q  0.6645  6.6$  19.82$  18.13$
|609>   Q  -1.3290  6.29$  19.12$  17.86$
|610>   Q  0.6645  13.81$  15.15$  16.44$
|611>   Q  0.6645  13.82$  16.08$  15.22$
|612>   Q  -1.3290  13.99$  15.86$  15.98$
|613>   Q  0.6645  2.76$  13.96$  18.52$
|614>   Q  0.6645  3.6$  12.81$  19.01$
|615>   Q  -1.3290  3.47$  13.62$  18.89$
|616>   Q  0.6645  14.81$  17.75$  12.62$
|617>   Q  0.6645  13.62$  18.74$  12.45$
|618>   Q  -1.3290  14.43$  18.51$  12.46$
|619>   Q  0.6645  12.28$  17.74$  13.79$
|620>   Q  0.6645  11.65$  16.58$  14.67$
|621>   Q  -1.3290  12.23$  16.95$  14.12$
|622>   Q  0.6645  1.87$  9.24$  17.94$
|623>   Q  0.6645  2.92$  8.05$  17.57$
|624>   Q  -1.3290  2.38$  8.53$  18.07$
|625>   Q  0.6645  11.99$  2.72$  12.15$
|626>   Q  0.6645  13.15$  1.92$  13.12$
|627>   Q  -1.3290  12.4$  2.07$  12.62$
|628>   Q  0.6645  8.64$  9.68$  2.62$
|629>   Q  0.6645  8.66$  9.2$  4.06$
|630>   Q  -1.3290  8.68$  9.1$  3.24$
|631>   Q  0.6645  14.19$  18.04$  8.24$
|632>   Q  0.6645  15.3$  19.03$  8.77$
|633>   Q  -1.3290  14.98$  18.43$  8.28$
|634>   Q  0.6645  11.15$  20.53$  10.12$
|635>   Q  0.6645  12.18$  19.43$  9.58$
|636>   Q  -1.3290  11.92$  20.19$  9.91$
|637>   Q  0.6645  12.72$  7.92$  16.73$
|638>   Q  0.6645  13.31$  7.61$  18.14$
|639>   Q  -1.3290  12.88$  7.47$  17.42$
|640>   Q  0.6645  3.2$  18.63$  15.27$
|641>   Q  0.6645  3.66$  18.84$  13.8$
|642>   Q  -1.3290  3.74$  18.89$  14.66$
|643>   Q  0.6645  2.83$  8.24$  4.25$
|644>   Q  0.6645  2.01$  9.41$  3.86$
|645>   Q  -1.3290  2.11$  8.63$  4.04$
|646>   Q  0.6645  11.4$  6.48$  4.53$
|647>   Q  0.6645  11.14$  4.99$  4.76$
|648>   Q  -1.3290  11.59$  5.7$  4.75$
|649>   Q  0.6645  9.21$  19.77$  10.8$
|650>   Q  0.6645  9.13$  21.38$  10.97$
|651>   Q  -1.3290  9.47$  20.6$  10.77$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.190000   11.470000   12.090000
  H      8.600000   10.830000   12.760000
  H      8.540000   12.240000   11.630000
  C      9.790000   10.600000   10.910000
  H     10.280000    9.630000   11.270000
  H      8.910000   10.260000   10.420000
  C     10.670000   11.440000   10.000000
  H     11.180000   12.260000   10.500000
  H     10.060000   11.840000    9.180000
  C     11.760000   10.540000    9.370000
  H     11.390000    9.760000    8.720000
  H     12.270000   10.040000   10.090000
  O     12.700000   11.350000    8.560000
  H     13.350000   10.820000    8.130000
  O     10.280000   12.130000   12.860000
  H      9.960000   12.230000   13.770000
  O     10.160000   12.100000   15.570000
  H     10.690000   11.300000   15.610000
  H     10.620000   12.850000   16.040000
  O     14.080000    7.830000   10.590000
  H     14.610000    8.640000   10.390000
  H     13.620000    7.680000    9.740000
  O     12.000000    7.040000    8.650000
  H     11.970000    6.140000    8.260000
  H     11.270000    6.780000    9.180000
  O      7.820000    7.580000   10.660000
  H      8.570000    6.990000   10.440000
  H      7.300000    8.000000    9.950000
  O     11.340000   15.200000    9.380000
  H     11.910000   14.650000    8.820000
  H     11.590000   15.130000   10.340000
  O      6.740000   14.070000   11.430000
  H      5.960000   13.560000   11.220000
  H      6.410000   14.970000   11.720000
  O     15.410000    8.320000    7.540000
  H     15.030000    7.500000    7.840000
  H     16.360000    8.230000    7.490000
  O     11.410000    9.120000    6.460000
  H     11.480000    8.820000    5.450000
  H     11.650000    8.340000    7.090000
  O      7.840000   13.820000    8.470000
  H      7.570000   13.230000    7.710000
  H      7.910000   13.300000    9.280000
  O      7.430000   13.360000   14.760000
  H      6.920000   13.050000   15.530000
  H      8.370000   13.290000   14.990000
  O     12.930000   12.050000   13.450000
  H     13.470000   12.280000   12.660000
  H     12.030000   12.040000   13.140000
  O      9.820000    5.780000    9.980000
  H      9.930000    5.300000   10.810000
  H      9.370000    5.240000    9.320000
  O     11.500000    9.310000   15.450000
  H     12.330000    9.550000   15.050000
  H     10.980000    8.670000   14.900000
  O     12.510000    4.720000    7.280000
  H     12.440000    5.170000    6.440000
  H     12.110000    3.910000    7.000000
  O     14.580000   12.350000   11.370000
  H     14.650000   11.670000   10.650000
  H     14.780000   13.140000   10.940000
  O     12.240000   17.740000    8.700000
  H     11.890000   18.030000    7.880000
  H     11.830000   16.880000    8.970000
  O     13.210000   13.770000    8.060000
  H     12.840000   13.950000    7.180000
  H     13.010000   12.840000    8.340000
  O     12.870000    6.520000   13.100000
  H     13.070000    7.060000   12.290000
  H     13.320000    7.020000   13.750000
  O      6.240000    4.720000   10.390000
  H      6.760000    4.210000    9.700000
  H      6.700000    5.590000   10.550000
  O      6.430000   10.950000   13.270000
  H      6.680000   11.810000   13.570000
  H      5.900000   11.100000   12.510000
  O     15.510000   10.070000    9.910000
  H     16.260000   10.110000   10.460000
  H     15.830000    9.830000    9.040000
  O     12.060000   14.040000   16.730000
  H     12.210000   14.310000   17.650000
  H     11.510000   14.710000   16.270000
  O      6.600000    8.090000   13.130000
  H      7.080000    7.970000   12.280000
  H      6.690000    9.010000   13.450000
  O      6.360000    8.890000    8.760000
  H      5.900000    9.430000    9.450000
  H      5.690000    8.620000    8.100000
  O     10.980000   14.620000    6.680000
  H     10.510000   14.770000    7.500000
  H     10.510000   15.240000    6.070000
  O     15.490000    5.340000    8.790000
  H     16.400000    5.140000    8.550000
  H     15.610000    6.050000    9.380000
  O      9.120000   15.110000   12.570000
  H      8.380000   14.500000   12.390000
  H      9.980000   14.640000   12.430000
  O     13.980000   10.350000    6.400000
  H     14.580000    9.630000    6.520000
  H     13.060000   10.030000    6.410000
  O      8.130000   10.290000   16.910000
  H      8.520000   11.160000   16.780000
  H      8.550000    9.770000   16.230000
  O     11.930000   14.860000   12.270000
  H     11.960000   15.840000   12.490000
  H     12.490000   14.390000   12.890000
  O     12.830000    4.170000   10.100000
  H     11.920000    3.880000   10.210000
  H     12.980000    4.590000    9.220000
  Q      4.520000   18.360000   11.630000
  Q      4.360000   19.740000   12.220000
  Q      4.080000   19.050000   11.860000
  Q     13.330000   13.360000    4.730000
  Q     13.810000   14.670000    5.250000
  Q     13.900000   13.890000    5.020000
  Q      3.380000    3.840000   10.160000
  Q      4.350000    4.960000   10.620000
  Q      3.600000    4.590000   10.480000
  Q      4.280000    7.050000   15.500000
  Q      5.010000    6.780000   16.790000
  Q      4.430000    7.130000   16.310000
  Q      1.610000    7.230000    7.020000
  Q      2.050000    7.360000    8.470000
  Q      2.030000    7.590000    7.660000
  Q     20.580000   15.110000    6.990000
  Q     19.510000   14.830000    5.910000
  Q     20.210000   15.170000    6.210000
  Q      2.860000    9.860000   14.140000
  Q      3.260000    8.280000   13.760000
  Q      2.830000    9.060000   13.740000
  Q      9.860000   15.120000    2.410000
  Q      8.650000   15.810000    1.760000
  Q      9.360000   15.780000    2.250000
  Q     -0.340000   11.550000    6.020000
  Q      0.880000   11.450000    7.020000
  Q      0.180000   11.820000    6.660000
  Q     20.130000   13.640000    9.770000
  Q     20.230000   12.210000    9.970000
  Q     20.220000   12.980000   10.240000
  Q     12.730000   11.710000    3.650000
  Q     11.390000   12.280000    3.980000
  Q     12.160000   12.320000    3.690000
  Q      1.890000   16.950000   15.050000
  Q      3.010000   16.510000   16.040000
  Q      2.320000   16.970000   15.770000
  Q      5.370000   16.730000   10.170000
  Q      6.600000   17.400000   10.800000
  Q      5.820000   17.090000   10.790000
  Q     19.830000    6.550000   11.950000
  Q     21.170000    5.920000   12.640000
  Q     20.660000    6.520000   12.300000
  Q     14.100000   12.330000   14.840000
  Q     14.600000   12.190000   16.340000
  Q     14.520000   12.000000   15.510000
  Q      5.560000    8.140000    3.000000
  Q      6.850000    8.560000    2.640000
  Q      6.090000    8.470000    2.470000
  Q      5.240000   13.450000   17.130000
  Q      6.060000   12.400000   17.790000
  Q      5.690000   12.760000   17.150000
  Q     11.640000    6.170000   17.870000
  Q     11.490000    4.680000   17.860000
  Q     11.220000    5.460000   17.860000
  Q     14.030000    3.700000    6.210000
  Q     15.170000    4.280000    7.180000
  Q     14.810000    3.800000    6.560000
  Q     10.220000    3.840000    2.930000
  Q      9.970000    2.650000    3.740000
  Q     10.050000    3.460000    3.650000
  Q     12.680000    1.020000    7.860000
  Q     12.880000   -0.140000    9.010000
  Q     13.120000    0.440000    8.380000
  Q      4.140000    9.790000   10.750000
  Q      4.790000   11.130000   10.340000
  Q      4.820000   10.330000   10.650000
  Q      7.840000    9.750000    6.430000
  Q      9.380000    9.250000    6.430000
  Q      8.600000    9.520000    6.100000
  Q     17.030000   12.840000   14.690000
  Q     16.630000   12.050000   13.390000
  Q     17.110000   12.520000   13.880000
  Q     19.900000    7.640000   13.930000
  Q     18.900000    8.730000   14.510000
  Q     19.500000    8.130000   14.520000
  Q     18.840000    7.290000    2.440000
  Q     18.710000    8.100000    1.100000
  Q     18.490000    7.840000    1.880000
  Q      5.340000    2.960000   13.410000
  Q      5.910000    3.610000   12.190000
  Q      5.910000    3.400000   12.990000
  Q      4.880000   11.810000    5.240000
  Q      3.840000   11.540000    6.310000
  Q      4.440000   11.980000    5.950000
  Q     16.790000   18.790000    3.520000
  Q     15.600000   17.880000    3.600000
  Q     15.990000   18.590000    3.410000
  Q      3.370000   13.560000   12.920000
  Q      2.220000   12.590000   12.530000
  Q      2.900000   12.830000   12.920000
  Q      9.110000    3.410000   14.060000
  Q      7.760000    4.140000   13.620000
  Q      8.540000    4.040000   13.950000
  Q     10.300000   15.900000   21.100000
  Q      9.930000   14.460000   20.610000
  Q     10.350000   15.010000   21.090000
  Q      6.570000   10.770000    7.850000
  Q      6.030000   11.660000    6.980000
  Q      6.650000   11.360000    7.370000
  Q     11.240000    1.980000    8.050000
  Q     10.420000    2.130000    6.820000
  Q     11.150000    2.040000    7.240000
  Q     15.010000   10.120000   17.300000
  Q     15.730000    8.900000   17.780000
  Q     15.570000    9.500000   17.210000
  Q     17.020000   15.690000    7.480000
  Q     16.540000   17.000000    8.320000
  Q     16.910000   16.200000    8.180000
  Q     17.980000    3.590000    8.070000
  Q     18.120000    4.390000    6.900000
  Q     18.020000    4.310000    7.720000
  Q      5.280000   15.430000    7.950000
  Q      6.310000   14.810000    9.070000
  Q      5.610000   15.240000    8.730000
  Q      8.340000   13.250000   18.800000
  Q      8.820000   14.560000   18.260000
  Q      8.930000   13.800000   18.580000
  Q      2.400000   16.290000    9.070000
  Q      2.070000   17.130000   10.280000
  Q      2.370000   16.460000    9.890000
  Q      8.980000    5.200000   15.590000
  Q      9.410000    5.460000   16.890000
  Q      8.900000    5.570000   16.300000
  Q     16.420000    6.870000    1.810000
  Q     16.210000    5.380000    2.320000
  Q     16.020000    6.110000    1.890000
  Q      8.210000   17.270000   20.890000
  Q      6.730000   17.580000   21.290000
  Q      7.380000   17.090000   21.010000
  Q      6.840000   15.140000   14.150000
  Q      6.320000   16.620000   14.100000
  Q      6.330000   15.790000   13.930000
  Q     16.390000   13.120000    8.710000
  Q     15.210000   13.480000    7.800000
  Q     15.980000   13.210000    7.990000
  Q     12.510000   16.520000   17.240000
  Q     12.600000   16.980000   18.760000
  Q     12.210000   16.780000   18.000000
  Q     20.680000    8.350000   11.450000
  Q     19.430000    9.210000   11.780000
  Q     20.230000    9.060000   11.490000
  Q     16.630000   12.710000   10.840000
  Q     18.240000   12.830000   10.750000
  Q     17.430000   12.660000   10.490000
  Q      2.020000   11.820000    3.480000
  Q      3.450000   11.310000    3.130000
  Q      2.610000   11.250000    3.180000
  Q      5.420000   16.510000    2.910000
  Q      5.860000   15.200000    3.510000
  Q      5.850000   16.030000    3.480000
  Q      3.190000   15.980000    5.180000
  Q      2.020000   15.460000    4.450000
  Q      2.500000   16.060000    4.750000
  Q     18.340000   13.970000   13.090000
  Q     18.720000   15.060000   11.890000
  Q     18.600000   14.720000   12.700000
  Q     10.650000    2.470000   17.690000
  Q     11.640000    2.700000   16.560000
  Q     11.400000    2.660000   17.360000
  Q      5.100000    7.000000   13.240000
  Q      4.520000    5.670000   13.260000
  Q      4.510000    6.460000   13.470000
  Q      8.430000   16.100000    5.950000
  Q      8.750000   15.890000    4.520000
  Q      8.930000   16.170000    5.270000
  Q     16.120000   10.600000   21.100000
  Q     14.650000   11.120000   20.970000
  Q     15.380000   10.730000   20.700000
  Q      5.420000    6.510000    6.940000
  Q      4.000000    7.190000    7.300000
  Q      4.860000    7.160000    7.150000
  Q     15.410000   19.810000   11.020000
  Q     15.840000   20.910000   10.030000
  Q     15.830000   20.120000   10.370000
  Q      9.380000    7.490000   15.490000
  Q      8.470000    8.040000   14.240000
  Q      9.120000    8.030000   14.810000
  Q      6.880000    5.360000   16.790000
  Q      6.280000    5.370000   18.220000
  Q      6.300000    5.260000   17.390000
  Q     14.730000   13.690000    3.390000
  Q     15.410000   12.670000    2.620000
  Q     15.050000   13.390000    2.690000
  Q      0.970000    8.450000   14.390000
  Q     -0.450000    8.320000   15.020000
  Q      0.380000    8.420000   15.020000
  Q      9.920000   15.480000   14.490000
  Q      9.410000   15.900000   15.990000
  Q      9.960000   15.740000   15.350000
  Q     17.900000    9.920000    7.210000
  Q     18.920000    9.190000    8.110000
  Q     18.190000    9.260000    7.710000
  Q      5.070000    7.780000    5.350000
  Q      4.390000    6.700000    4.480000
  Q      4.630000    7.480000    4.670000
  Q     21.550000   10.600000   12.430000
  Q     22.110000   10.590000   13.760000
  Q     21.850000   10.960000   13.090000
  Q     11.300000    1.650000   10.550000
  Q      9.880000    1.940000   10.530000
  Q     10.650000    2.030000   10.240000
  Q     12.940000    6.280000    0.400000
  Q     13.950000    6.450000    1.510000
  Q     13.300000    6.680000    1.050000
  Q      6.470000    9.530000   17.910000
  Q      5.170000    8.700000   17.590000
  Q      5.710000    9.130000   18.070000
  Q     12.080000   17.610000    1.320000
  Q     11.880000   16.050000    1.560000
  Q     12.300000   16.770000    1.350000
  Q     15.310000   18.680000   17.080000
  Q     14.280000   17.710000   16.460000
  Q     14.700000   18.440000   16.540000
  Q      5.550000   21.510000   13.360000
  Q      6.440000   20.380000   13.030000
  Q      5.850000   20.940000   12.870000
  Q     17.660000   13.090000    0.470000
  Q     18.180000   14.160000    1.490000
  Q     17.950000   13.830000    0.710000
  Q      0.860000   11.940000   10.220000
  Q      1.330000   10.450000   10.260000
  Q      1.080000   11.190000    9.890000
  Q      8.010000   11.260000    0.510000
  Q      9.240000   11.970000    1.170000
  Q      8.500000   11.540000    1.180000
  Q      4.730000   14.260000    5.730000
  Q      5.300000   15.690000    5.210000
  Q      4.920000   15.130000    5.770000
  Q      3.410000   11.950000   14.600000
  Q      4.070000   11.320000   15.790000
  Q      3.440000   11.420000   15.240000
  Q      3.770000   15.560000   11.750000
  Q      4.600000   15.360000   13.040000
  Q      3.880000   15.300000   12.550000
  Q     16.860000   10.510000    3.340000
  Q     17.760000    9.580000    2.530000
  Q     17.570000   10.300000    2.930000
  Q      2.540000   10.990000    8.280000
  Q      2.650000    9.620000    7.510000
  Q      2.670000   10.460000    7.600000
  Q     13.650000   12.350000   18.420000
  Q     14.980000   11.960000   18.990000
  Q     14.460000   12.070000   18.370000
  Q      7.020000   18.160000    5.980000
  Q      5.840000   18.110000    7.000000
  Q      6.580000   17.860000    6.650000
  Q     15.390000   15.070000    2.030000
  Q     14.670000   16.360000    1.810000
  Q     15.320000   15.860000    1.770000
  Q     12.980000    3.140000    3.600000
  Q     13.090000    4.470000    3.980000
  Q     13.380000    3.810000    3.610000
  Q      2.120000   15.780000   13.270000
  Q      0.610000   15.140000   13.440000
  Q      1.240000   15.770000   13.310000
  Q     16.090000    4.430000   11.670000
  Q     16.500000    4.700000   13.170000
  Q     16.610000    4.640000   12.340000
  Q     17.920000   10.960000   14.950000
  Q     17.170000   10.110000   15.980000
  Q     17.840000   10.380000   15.550000
  Q     20.260000    9.960000    4.770000
  Q     19.860000   11.030000    3.780000
  Q     20.380000   10.640000    4.310000
  Q      3.870000   19.350000    6.650000
  Q      3.770000   19.300000    8.090000
  Q      4.080000   19.070000    7.370000
  Q     13.270000   19.690000   17.190000
  Q     12.980000   21.100000   17.920000
  Q     12.790000   20.400000   17.420000
  Q      8.340000    6.550000   19.410000
  Q      7.070000    6.500000   20.340000
  Q      7.640000    6.210000   19.780000
  Q      8.500000    0.880000    6.970000
  Q      7.660000    1.920000    6.230000
  Q      8.360000    1.590000    6.560000
  Q      2.060000    8.440000   10.510000
  Q      2.460000    9.050000   11.850000
  Q      2.340000    9.040000   11.010000
  Q     15.340000    1.530000   13.670000
  Q     15.170000    2.990000   14.200000
  Q     14.950000    2.280000   13.820000
  Q      0.310000   14.090000    9.130000
  Q      0.130000   13.540000    7.600000
  Q      0.160000   14.100000    8.290000
  Q     13.460000    8.760000    1.580000
  Q     13.130000   10.270000    1.250000
  Q     13.310000    9.580000    1.700000
  Q      8.210000   20.350000   14.470000
  Q      8.550000   19.440000   13.150000
  Q      8.100000   19.780000   13.810000
  Q      5.130000   15.940000   17.010000
  Q      5.170000   15.380000   15.660000
  Q      4.800000   15.610000   16.340000
  Q     16.840000   13.870000    6.610000
  Q     16.930000   15.040000    5.500000
  Q     17.220000   14.440000    6.040000
  Q      3.710000   10.800000   20.370000
  Q      4.480000   10.570000   19.040000
  Q      4.170000   11.010000   19.700000
  Q     19.520000   13.650000    3.650000
  Q     18.070000   13.880000    4.300000
  Q     18.630000   13.730000    3.650000
  Q     15.490000   19.140000   15.190000
  Q     15.600000   19.200000   13.720000
  Q     15.850000   19.350000   14.490000
  Q      8.180000    3.870000    4.030000
  Q      6.690000    3.430000    4.040000
  Q      7.350000    3.950000    3.890000
  Q      7.860000    0.920000   15.010000
  Q      7.310000    2.120000   14.250000
  Q      7.880000    1.490000   14.430000
  Q     14.650000    7.810000   15.770000
  Q     15.280000    8.430000   14.520000
  Q     14.770000    7.900000   14.950000
  Q     15.120000    7.410000   19.790000
  Q     14.900000    8.790000   19.910000
  Q     14.830000    8.080000   19.520000
  Q      1.300000   14.630000   11.090000
  Q      0.110000   13.650000   11.440000
  Q      0.870000   13.900000   11.070000
  Q     14.420000   10.240000   13.380000
  Q     15.330000   10.510000   14.400000
  Q     15.140000   10.200000   13.690000
  Q      3.230000   12.950000   10.300000
  Q      4.310000   13.670000    9.540000
  Q      3.970000   13.020000    9.940000
  Q      7.460000    9.210000   20.420000
  Q      8.880000    9.350000   19.900000
  Q      8.170000    9.630000   20.250000
  Q     11.600000   13.400000    2.080000
  Q     10.760000   14.030000    0.850000
  Q     10.910000   13.610000    1.600000
  Q     10.550000    8.060000   18.140000
  Q      9.300000    8.830000   17.800000
  Q      9.790000    8.320000   18.280000
  Q     10.350000   12.520000    5.890000
  Q      9.690000   11.250000    5.550000
  Q      9.970000   12.020000    5.400000
  Q      8.350000    3.270000    7.960000
  Q      7.520000    4.510000    7.690000
  Q      8.010000    3.990000    8.150000
  Q      0.160000   10.670000   16.690000
  Q      1.610000   11.070000   16.260000
  Q      0.950000   10.920000   16.810000
  Q     16.150000    5.070000   15.460000
  Q     15.040000    5.580000   14.540000
  Q     15.540000    5.000000   14.900000
  Q      7.360000   11.400000   19.880000
  Q      5.920000   11.890000   19.910000
  Q      6.750000   12.020000   19.810000
  Q     11.810000   19.750000   11.840000
  Q     11.840000   20.050000   13.430000
  Q     11.890000   19.580000   12.690000
  Q     20.690000    5.490000    8.900000
  Q     19.340000    5.590000    8.550000
  Q     20.030000    5.910000    8.850000
  Q     15.470000   15.460000   12.500000
  Q     15.930000   15.460000   13.900000
  Q     15.400000   15.680000   13.280000
  Q      8.650000   17.230000   17.630000
  Q      7.390000   16.370000   17.680000
  Q      8.160000   16.520000   17.480000
  Q     14.900000    2.790000   11.840000
  Q     14.540000    3.570000   10.500000
  Q     15.030000    3.050000   11.030000
  Q      9.940000   19.300000   17.120000
  Q     10.660000   17.990000   17.730000
  Q     10.040000   18.620000   17.670000
  Q     16.240000   15.180000   10.050000
  Q     14.810000   15.150000    9.830000
  Q     15.460000   14.960000   10.260000
  Q      5.060000   15.090000   19.210000
  Q      6.410000   16.030000   19.630000
  Q      5.830000   15.560000   19.120000
  Q     11.310000    2.240000   13.990000
  Q     10.060000    1.590000   14.550000
  Q     10.700000    2.110000   14.560000
  Q     11.950000   14.310000   19.990000
  Q     13.430000   14.480000   19.840000
  Q     12.690000   14.160000   19.690000
  Q      6.650000   13.720000   21.180000
  Q      7.460000   15.040000   21.600000
  Q      7.020000   14.270000   21.720000
  Q     13.220000   16.970000    5.080000
  Q     12.410000   16.150000    6.210000
  Q     13.020000   16.330000    5.650000
  Q      7.850000   12.790000    2.720000
  Q      8.200000   13.030000    4.120000
  Q      7.740000   13.100000    3.470000
  Q      7.760000   16.850000    8.070000
  Q      8.520000   15.420000    8.130000
  Q      8.430000   16.290000    8.180000
  Q     10.260000   18.820000    2.890000
  Q      9.370000   17.610000    2.920000
  Q      9.520000   18.460000    2.840000
  Q      7.470000    6.120000    6.000000
  Q      6.550000    4.940000    5.600000
  Q      6.910000    5.500000    6.140000
  Q     12.200000    8.570000    3.150000
  Q     10.680000    8.230000    3.060000
  Q     11.430000    8.330000    3.430000
  Q     20.310000   10.010000    9.710000
  Q     21.060000   10.680000    8.450000
  Q     20.400000   10.390000    8.920000
  Q     16.620000   17.630000    5.460000
  Q     15.410000   16.770000    6.050000
  Q     16.040000   16.980000    5.490000
  Q     18.300000   10.120000   -0.020000
  Q     17.480000   10.720000    1.110000
  Q     17.700000   10.610000    0.320000
  Q     18.600000    6.570000   10.260000
  Q     17.950000    5.830000   11.430000
  Q     18.260000    6.490000   11.010000
  Q      2.740000    5.950000   15.960000
  Q      1.560000    6.920000   15.700000
  Q      1.970000    6.190000   15.710000
  Q     16.160000   15.200000   15.940000
  Q     17.500000   14.760000   16.230000
  Q     16.750000   14.680000   15.840000
  Q      9.840000   18.150000    5.850000
  Q      9.550000   19.390000    7.020000
  Q      9.950000   18.890000    6.350000
  Q     10.060000    4.520000   12.740000
  Q     11.380000    5.130000   12.770000
  Q     10.830000    4.630000   12.470000
  Q      2.850000    4.080000   13.900000
  Q      2.980000    4.130000   12.270000
  Q      3.080000    3.850000   13.100000
  Q     12.870000   12.710000   21.230000
  Q     13.870000   12.680000   22.340000
  Q     13.330000   12.340000   21.810000
  Q     18.310000   15.950000    9.530000
  Q     19.690000   16.210000   10.240000
  Q     18.980000   15.790000   10.050000
  Q      6.140000   11.930000    3.350000
  Q      5.770000   10.440000    3.410000
  Q      5.660000   11.260000    3.530000
  Q      7.540000    1.000000   11.120000
  Q      8.290000    1.370000   12.310000
  Q      8.230000    1.170000   11.530000
  Q      7.740000   18.780000    3.990000
  Q      6.500000   17.940000    4.070000
  Q      6.950000   18.640000    4.150000
  Q     16.520000   11.890000    6.800000
  Q     17.040000   11.580000    5.410000
  Q     16.900000   11.440000    6.210000
  Q     15.470000    3.650000    3.460000
  Q     16.630000    3.290000    2.650000
  Q     16.260000    3.700000    3.250000
  Q      8.850000   17.250000   10.200000
  Q      8.700000   16.980000   11.600000
  Q      8.720000   17.500000   10.960000
  Q     17.710000    8.060000   11.920000
  Q     16.640000    9.070000   12.390000
  Q     17.400000    8.790000   12.200000
  Q      5.550000   18.440000   15.190000
  Q      7.090000   18.450000   14.890000
  Q      6.370000   18.190000   15.280000
  Q     19.480000    7.940000    6.690000
  Q     19.800000    7.440000    5.140000
  Q     19.880000    7.910000    5.880000
  Q     12.640000   19.420000    5.190000
  Q     13.960000   19.170000    4.670000
  Q     13.140000   19.000000    4.720000
  Q     14.460000   10.300000    3.160000
  Q     14.650000   10.640000    4.590000
  Q     14.870000   10.670000    3.810000
  Q      2.290000    6.140000   10.010000
  Q      0.760000    6.300000   10.460000
  Q      1.540000    6.550000   10.180000
  Q      6.340000   18.780000   17.040000
  Q      6.600000   19.820000   18.130000
  Q      6.290000   19.120000   17.860000
  Q     13.810000   15.150000   16.440000
  Q     13.820000   16.080000   15.220000
  Q     13.990000   15.860000   15.980000
  Q      2.760000   13.960000   18.520000
  Q      3.600000   12.810000   19.010000
  Q      3.470000   13.620000   18.890000
  Q     14.810000   17.750000   12.620000
  Q     13.620000   18.740000   12.450000
  Q     14.430000   18.510000   12.460000
  Q     12.280000   17.740000   13.790000
  Q     11.650000   16.580000   14.670000
  Q     12.230000   16.950000   14.120000
  Q      1.870000    9.240000   17.940000
  Q      2.920000    8.050000   17.570000
  Q      2.380000    8.530000   18.070000
  Q     11.990000    2.720000   12.150000
  Q     13.150000    1.920000   13.120000
  Q     12.400000    2.070000   12.620000
  Q      8.640000    9.680000    2.620000
  Q      8.660000    9.200000    4.060000
  Q      8.680000    9.100000    3.240000
  Q     14.190000   18.040000    8.240000
  Q     15.300000   19.030000    8.770000
  Q     14.980000   18.430000    8.280000
  Q     11.150000   20.530000   10.120000
  Q     12.180000   19.430000    9.580000
  Q     11.920000   20.190000    9.910000
  Q     12.720000    7.920000   16.730000
  Q     13.310000    7.610000   18.140000
  Q     12.880000    7.470000   17.420000
  Q      3.200000   18.630000   15.270000
  Q      3.660000   18.840000   13.800000
  Q      3.740000   18.890000   14.660000
  Q      2.830000    8.240000    4.250000
  Q      2.010000    9.410000    3.860000
  Q      2.110000    8.630000    4.040000
  Q     11.400000    6.480000    4.530000
  Q     11.140000    4.990000    4.760000
  Q     11.590000    5.700000    4.750000
  Q      9.210000   19.770000   10.800000
  Q      9.130000   21.380000   10.970000
  Q      9.470000   20.600000   10.770000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.366583   21.675159   22.846789
   1 H     1.0000    0     1.008   16.251645   20.465734   24.112905
   2 H     1.0000    0     1.008   16.138261   23.130248   21.977515
   3 C     6.0000    0    12.011   18.500419   20.031097   20.616912
   4 H     1.0000    0     1.008   19.426385   18.198063   21.297214
   5 H     1.0000    0     1.008   16.837460   19.388590   19.690946
   6 C     6.0000    0    12.011   20.163378   21.618467   18.897261
   7 H     1.0000    0     1.008   21.127138   23.168042   19.842124
   8 H     1.0000    0     1.008   19.010645   22.374357   17.347686
   9 C     6.0000    0    12.011   22.223179   19.917713   17.706734
  10 H     1.0000    0     1.008   21.523981   18.443727   16.478412
  11 H     1.0000    0     1.008   23.186940   18.972850   19.067337
  12 O     8.0000    0    15.999   23.999522   21.448392   16.176056
  13 H     1.0000    0     1.008   25.227844   20.446837   15.363473
  14 O     8.0000    0    15.999   19.426385   22.922378   24.301878
  15 H     1.0000    0     1.008   18.821672   23.111351   26.021529
  16 O     8.0000    0    15.999   19.199618   22.865686   29.423036
  17 H     1.0000    0     1.008   20.201172   21.353905   29.498625
  18 H     1.0000    0     1.008   20.068892   24.282981   30.311207
  19 O     8.0000    0    15.999   26.607344   14.796556   20.012200
  20 H     1.0000    0     1.008   27.608899   16.327234   19.634255
  21 H     1.0000    0     1.008   25.738070   14.513097   18.405933
  22 O     8.0000    0    15.999   22.676714   13.303672   16.346131
  23 H     1.0000    0     1.008   22.620022   11.602918   15.609138
  24 H     1.0000    0     1.008   21.297214   12.812343   17.347686
  25 O     8.0000    0    15.999   14.777658   14.324124   20.144481
  26 H     1.0000    0     1.008   16.194953   13.209186   19.728741
  27 H     1.0000    0     1.008   13.795001   15.117809   18.802775
  28 O     8.0000    0    15.999   21.429494   28.723837   17.725631
  29 H     1.0000    0     1.008   22.506638   27.684488   16.667385
  30 H     1.0000    0     1.008   21.901926   28.591556   19.539768
  31 O     8.0000    0    15.999   12.736754   26.588447   21.599570
  32 H     1.0000    0     1.008   11.262768   25.624686   21.202727
  33 H     1.0000    0     1.008   12.113145   28.289200   22.147590
  34 O     8.0000    0    15.999   29.120680   15.722521   14.248535
  35 H     1.0000    0     1.008   28.402584   14.172946   14.815453
  36 H     1.0000    0     1.008   30.915920   15.552446   14.154049
  37 O     8.0000    0    15.999   21.561775   17.234302   12.207631
  38 H     1.0000    0     1.008   21.694056   16.667385   10.299007
  39 H     1.0000    0     1.008   22.015309   15.760316   13.398158
  40 O     8.0000    0    15.999   14.815453   26.116015   16.005980
  41 H     1.0000    0     1.008   14.305227   25.001077   14.569788
  42 H     1.0000    0     1.008   14.947734   25.133358   17.536659
  43 O     8.0000    0    15.999   14.040665   25.246741   27.892358
  44 H     1.0000    0     1.008   13.076905   24.660926   29.347447
  45 H     1.0000    0     1.008   15.817008   25.114460   28.326995
  46 O     8.0000    0    15.999   24.434159   22.771200   25.416817
  47 H     1.0000    0     1.008   25.454611   23.205837   23.923933
  48 H     1.0000    0     1.008   22.733405   22.752303   24.831001
  49 O     8.0000    0    15.999   18.557111   10.922617   18.859467
  50 H     1.0000    0     1.008   18.764981   10.015549   20.427940
  51 H     1.0000    0     1.008   17.706734    9.902165   17.612248
  52 O     8.0000    0    15.999   21.731851   17.593350   29.196269
  53 H     1.0000    0     1.008   23.300323   18.046885   28.440378
  54 H     1.0000    0     1.008   20.749193   16.383926   28.156919
  55 O     8.0000    0    15.999   23.640474    8.919507   13.757206
  56 H     1.0000    0     1.008   23.508193    9.769884   12.169836
  57 H     1.0000    0     1.008   22.884583    7.388829   13.228083
  58 O     8.0000    0    15.999   27.552207   23.338118   21.486186
  59 H     1.0000    0     1.008   27.684488   22.053104   20.125583
  60 H     1.0000    0     1.008   27.930152   24.831001   20.673604
  61 O     8.0000    0    15.999   23.130248   33.523742   16.440617
  62 H     1.0000    0     1.008   22.468844   34.071762   14.891042
  63 H     1.0000    0     1.008   22.355460   31.898577   16.950843
  64 O     8.0000    0    15.999   24.963282   26.021529   15.231193
  65 H     1.0000    0     1.008   24.264084   26.361680   13.568234
  66 H     1.0000    0     1.008   24.585337   24.264084   15.760316
  67 O     8.0000    0    15.999   24.320775   12.321014   24.755412
  68 H     1.0000    0     1.008   24.698721   13.341467   23.224734
  69 H     1.0000    0     1.008   25.171152   13.265877   25.983734
  70 O     8.0000    0    15.999   11.791891    8.919507   19.634255
  71 H     1.0000    0     1.008   12.774549    7.955747   18.330343
  72 H     1.0000    0     1.008   12.661165   10.563569   19.936611
  73 O     8.0000    0    15.999   12.150939   20.692501   25.076666
  74 H     1.0000    0     1.008   12.623371   22.317666   25.643584
  75 H     1.0000    0     1.008   11.149384   20.975960   23.640474
  76 O     8.0000    0    15.999   29.309652   19.029542   18.727186
  77 H     1.0000    0     1.008   30.726947   19.105131   19.766535
  78 H     1.0000    0     1.008   29.914365   18.576008   17.083124
  79 O     8.0000    0    15.999   22.790097   26.531755   31.615118
  80 H     1.0000    0     1.008   23.073556   27.041981   33.353666
  81 H     1.0000    0     1.008   21.750748   27.797871   30.745844
  82 O     8.0000    0    15.999   12.472192   15.287884   24.812104
  83 H     1.0000    0     1.008   13.379261   15.061117   23.205837
  84 H     1.0000    0     1.008   12.642268   17.026432   25.416817
  85 O     8.0000    0    15.999   12.018658   16.799665   16.554001
  86 H     1.0000    0     1.008   11.149384   17.820117   17.857912
  87 H     1.0000    0     1.008   10.752542   16.289439   15.306782
  88 O     8.0000    0    15.999   20.749193   27.627796   12.623371
  89 H     1.0000    0     1.008   19.861022   27.911255   14.172946
  90 H     1.0000    0     1.008   19.861022   28.799426   11.470638
  91 O     8.0000    0    15.999   29.271858   10.091138   16.610693
  92 H     1.0000    0     1.008   30.991509    9.713192   16.157158
  93 H     1.0000    0     1.008   29.498625   11.432843   17.725631
  94 O     8.0000    0    15.999   17.234302   28.553762   23.753858
  95 H     1.0000    0     1.008   15.835905   27.401029   23.413707
  96 H     1.0000    0     1.008   18.859467   27.665591   23.489296
  97 O     8.0000    0    15.999   26.418371   19.558665   12.094247
  98 H     1.0000    0     1.008   27.552207   18.198063   12.321014
  99 H     1.0000    0     1.008   24.679823   18.953953   12.113145
 100 O     8.0000    0    15.999   15.363473   19.445282   31.955269
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 320 Q     0.6645    0     0.000   26.985289   33.467050   31.104892
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 487 Q     0.6645    0     0.000   22.582227   27.041981   37.775625
 488 Q     0.6645    0     0.000   25.379022   27.363234   37.492166
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 497 Q     0.6645    0     0.000   15.495754   24.623132    7.785672
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 502 Q     0.6645    0     0.000   19.388590   35.564646    5.461309
 503 Q     0.6645    0     0.000   17.706734   33.278077    5.518000
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 505 Q     0.6645    0     0.000   14.116254   11.565124   11.338357
 506 Q     0.6645    0     0.000   12.377706    9.335247   10.582466
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 508 Q     0.6645    0     0.000   23.054659   16.194953    5.952637
 509 Q     0.6645    0     0.000   20.182275   15.552446    5.782562
 510 Q    -1.3290    0     0.000   21.599570   15.741419    6.481761
 511 Q     0.6645    0     0.000   38.380338   18.916159   18.349241
 512 Q     0.6645    0     0.000   39.797632   20.182275   15.968186
 513 Q    -1.3290    0     0.000   38.550413   19.634255   16.856357
 514 Q     0.6645    0     0.000   31.407248   33.315872   10.317905
 515 Q     0.6645    0     0.000   29.120680   31.690707   11.432843
 516 Q    -1.3290    0     0.000   30.311207   32.087550   10.374596
 517 Q     0.6645    0     0.000   34.581988   19.124028   -0.037795
 518 Q     0.6645    0     0.000   33.032413   20.257864    2.097596
 519 Q    -1.3290    0     0.000   33.448153   20.049994    0.604712
 520 Q     0.6645    0     0.000   35.148906   12.415501   19.388590
 521 Q     0.6645    0     0.000   33.920584   11.017103   21.599570
 522 Q    -1.3290    0     0.000   34.506399   12.264323   20.805885
 523 Q     0.6645    0     0.000    5.177850   11.243870   30.160029
 524 Q     0.6645    0     0.000    2.947973   13.076905   29.668700
 525 Q    -1.3290    0     0.000    3.722760   11.697405   29.687598
 526 Q     0.6645    0     0.000   30.537974   28.723837   30.122235
 527 Q     0.6645    0     0.000   33.070207   27.892358   30.670255
 528 Q    -1.3290    0     0.000   31.652913   27.741180   29.933262
 529 Q     0.6645    0     0.000   18.594905   34.298529   11.054898
 530 Q     0.6645    0     0.000   18.046885   36.641790   13.265877
 531 Q    -1.3290    0     0.000   18.802775   35.696927   11.999761
 532 Q     0.6645    0     0.000   19.010645    8.541562   24.075111
 533 Q     0.6645    0     0.000   21.505083    9.694295   24.131803
 534 Q    -1.3290    0     0.000   20.465734    8.749432   23.564885
 535 Q     0.6645    0     0.000    5.385719    7.710083   26.267193
 536 Q     0.6645    0     0.000    5.631384    7.804569   23.186940
 537 Q    -1.3290    0     0.000    5.820356    7.275446   24.755412
 538 Q     0.6645    0     0.000   24.320775   24.018419   40.118886
 539 Q     0.6645    0     0.000   26.210501   23.961727   42.216482
 540 Q    -1.3290    0     0.000   25.190049   23.319220   41.214927
 541 Q     0.6645    0     0.000   34.600886   30.141132   18.009090
 542 Q     0.6645    0     0.000   37.208708   30.632461   19.350796
 543 Q    -1.3290    0     0.000   35.867002   29.838776   18.991748
 544 Q     0.6645    0     0.000   11.602918   22.544433    6.330583
 545 Q     0.6645    0     0.000   10.903720   19.728741    6.443966
 546 Q    -1.3290    0     0.000   10.695850   21.278316    6.670733
 547 Q     0.6645    0     0.000   14.248535    1.889726   21.013755
 548 Q     0.6645    0     0.000   15.665830    2.588925   23.262529
 549 Q    -1.3290    0     0.000   15.552446    2.210980   21.788542
 550 Q     0.6645    0     0.000   14.626480   35.489057    7.540007
 551 Q     0.6645    0     0.000   12.283220   33.901687    7.691185
 552 Q    -1.3290    0     0.000   13.133597   35.224495    7.842363
 553 Q     0.6645    0     0.000   31.218276   22.468844   12.850138
 554 Q     0.6645    0     0.000   32.200933   21.883029   10.223418
 555 Q    -1.3290    0     0.000   31.936372   21.618467   11.735199
 556 Q     0.6645    0     0.000   29.234063    6.897500    6.538452
 557 Q     0.6645    0     0.000   31.426146    6.217199    5.007774
 558 Q    -1.3290    0     0.000   30.726947    6.991987    6.141610
 559 Q     0.6645    0     0.000   16.724076   32.597776   19.275207
 560 Q     0.6645    0     0.000   16.440617   32.087550   21.920823
 561 Q    -1.3290    0     0.000   16.478412   33.070207   20.711398
 562 Q     0.6645    0     0.000   33.467050   15.231193   22.525536
 563 Q     0.6645    0     0.000   31.445043   17.139816   23.413707
 564 Q    -1.3290    0     0.000   32.881235   16.610693   23.054659
 565 Q     0.6645    0     0.000   10.487980   34.846550   28.704940
 566 Q     0.6645    0     0.000   13.398158   34.865447   28.138022
 567 Q    -1.3290    0     0.000   12.037555   34.374118   28.875015
 568 Q     0.6645    0     0.000   36.811865   15.004426   12.642268
 569 Q     0.6645    0     0.000   37.416577   14.059562    9.713192
 570 Q    -1.3290    0     0.000   37.567756   14.947734   11.111590
 571 Q     0.6645    0     0.000   23.886138   36.698482    9.807679
 572 Q     0.6645    0     0.000   26.380577   36.226050    8.825021
 573 Q    -1.3290    0     0.000   24.831001   35.904797    8.919507
 574 Q     0.6645    0     0.000   27.325440   19.464179    5.971535
 575 Q     0.6645    0     0.000   27.684488   20.106686    8.673843
 576 Q    -1.3290    0     0.000   28.100228   20.163378    7.199857
 577 Q     0.6645    0     0.000    4.327473   11.602918   18.916159
 578 Q     0.6645    0     0.000    1.436192   11.905275   19.766535
 579 Q    -1.3290    0     0.000    2.910178   12.377706   19.237412
 580 Q     0.6645    0     0.000   11.980864   35.489057   32.200933
 581 Q     0.6645    0     0.000   12.472192   37.454372   34.260735
 582 Q    -1.3290    0     0.000   11.886377   36.131564   33.750509
 583 Q     0.6645    0     0.000   26.097118   28.629351   31.067098
 584 Q     0.6645    0     0.000   26.116015   30.386796   28.761632
 585 Q    -1.3290    0     0.000   26.437269   29.971056   30.197824
 586 Q     0.6645    0     0.000    5.215644   26.380577   34.997728
 587 Q     0.6645    0     0.000    6.803014   24.207392   35.923694
 588 Q    -1.3290    0     0.000    6.557350   25.738070   35.696927
 589 Q     0.6645    0     0.000   27.986844   33.542639   23.848344
 590 Q     0.6645    0     0.000   25.738070   35.413468   23.527090
 591 Q    -1.3290    0     0.000   27.268748   34.978831   23.545988
 592 Q     0.6645    0     0.000   23.205837   33.523742   26.059323
 593 Q     0.6645    0     0.000   22.015309   31.331659   27.722282
 594 Q    -1.3290    0     0.000   23.111351   32.030858   26.682933
 595 Q     0.6645    0     0.000    3.533788   17.461069   33.901687
 596 Q     0.6645    0     0.000    5.518000   15.212295   33.202488
 597 Q    -1.3290    0     0.000    4.497548   16.119364   34.147351
 598 Q     0.6645    0     0.000   22.657816    5.140055   22.960173
 599 Q     0.6645    0     0.000   24.849899    3.628274   24.793207
 600 Q    -1.3290    0     0.000   23.432604    3.911733   23.848344
 601 Q     0.6645    0     0.000   16.327234   18.292549    4.951082
 602 Q     0.6645    0     0.000   16.365028   17.385480    7.672288
 603 Q    -1.3290    0     0.000   16.402823   17.196508    6.122713
 604 Q     0.6645    0     0.000   26.815214   34.090659   15.571343
 605 Q     0.6645    0     0.000   28.912810   35.961488   16.572898
 606 Q    -1.3290    0     0.000   28.308097   34.827653   15.646932
 607 Q     0.6645    0     0.000   21.070446   38.796078   19.124028
 608 Q     0.6645    0     0.000   23.016864   36.717379   18.103576
 609 Q    -1.3290    0     0.000   22.525536   38.153571   18.727186
 610 Q     0.6645    0     0.000   24.037316   14.966631   31.615118
 611 Q     0.6645    0     0.000   25.152255   14.380816   34.279632
 612 Q    -1.3290    0     0.000   24.339673   14.116254   32.919029
 613 Q     0.6645    0     0.000    6.047124   35.205598   28.856118
 614 Q     0.6645    0     0.000    6.916398   35.602440   26.078221
 615 Q    -1.3290    0     0.000    7.067576   35.696927   27.703385
 616 Q     0.6645    0     0.000    5.347925   15.571343    8.031336
 617 Q     0.6645    0     0.000    3.798350   17.782323    7.294343
 618 Q    -1.3290    0     0.000    3.987322   16.308337    7.634494
 619 Q     0.6645    0     0.000   21.542878   12.245425    8.560459
 620 Q     0.6645    0     0.000   21.051549    9.429733    8.995096
 621 Q    -1.3290    0     0.000   21.901926   10.771439    8.976199
 622 Q     0.6645    0     0.000   17.404378   37.359886   20.409042
 623 Q     0.6645    0     0.000   17.253200   40.402345   20.730296
 624 Q    -1.3290    0     0.000   17.895706   38.928358   20.352350

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.098453458277     0.00000000     0.00000000
 H      1   2   0     1.107700320484   110.06738924     0.00000000
 C      1   2   3     1.584077018330   109.74346211   242.32534782
 H      4   1   2     1.144814395437   113.15520153   312.83861879
 H      4   1   2     1.063061616276   101.85681843    62.92675488
 C      4   1   2     1.519243232666   111.21825750   182.81364929
 H      7   4   1     1.087428158547   114.40470117    30.88258425
 H      7   4   1     1.097497152616   109.09302854   268.21203818
 C      7   4   1     1.547578754054   109.28480711   151.04193629
 H     10   7   4     1.080647953776   115.05362830    63.84065121
 H     10   7   4     1.014149890302   110.60361484   306.27791401
 O     10   7   4     1.481823201330   110.57446723   184.44347008
 H     13  10   7     0.942496684344   112.30205843   182.81529801
 O      1   2   3     1.488825040090   109.63722430   120.69128604
 H     15   1   2     0.969793792515   106.82406390   330.77395244
 O     16  15   1     1.815736765063   152.43462752   133.52134325
 H     17  16  15     0.960468635615    99.30564924   324.59773019
 H     17  16  15     0.997496867163   117.64934537    83.85377964
 O     12  10   7     2.900034482554   144.29017889   164.64568701
 H     20  12  10     0.988433103452    71.05152861    88.50924536
 H     20  12  10     0.978059302906    70.94323386   338.35353873
 O     22  20  12     2.054774926847   151.59266014   277.53697336
 H     23  22  20     0.981325634028   121.37119029   263.99077601
 H     23  22  20     0.938829057923   113.56738874     5.39476247
 O      6   4   1     2.903119012373   124.60730382   256.61142793
 H     26   6   4     0.979285453788   104.48072688   307.01445014
 H     26   6   4     0.975141015443    75.07340438   188.96617749
 O      8   7   4     3.150174598336   124.34033339   225.68251542
 H     29   8   7     0.970051545022    72.89877900   288.58453323
 H     29   8   7     0.994484791236    66.66345942   164.94693791
 O      3   1   2     2.574665026756   159.48571693    44.35185636
 H     32   3   1     0.955300999685   102.03154645   269.31930926
 H     32   3   1     1.001498876684   147.84466640    59.33227161
 O     22  20  12     2.907524720445   109.52870550   102.65661262
 H     35  22  20     0.952260468569    47.65476394   112.90591854
 H     35  22  20     0.955562661472   129.11805893    32.22710098
 O     11  10   7     2.348957215447   140.57498366   113.45686415
 H     38  11  10     1.055935604097   176.60712841    69.09834839
 H     38  11  10     1.030970416646    67.67777712   131.88384433
 O      9   7   4     3.058251134227   144.37920798    69.87795015
 H     41   9   7     0.999299754828    89.45255163   208.66960191
 H     41   9   7     0.965090669316    53.39157357   324.16335918
 O     16  15   1     2.942430967754   129.71939965   309.69026878
 H     44  16  15     0.974217634823   126.43040915   144.22297963
 H     44  16  15     0.970257697728    38.65065421   214.82253747
 O     15   1   2     2.716063327686   144.44942614   100.62569902
 H     47  15   1     0.984174781225   110.73742477    68.65341168
 H     47  15   1     0.951945376584     6.84773394    34.03217631
 O     27  26   6     1.799499930536   174.00919598   206.92075426
 H     50  27  26     0.965090669316   101.17232119   269.42137757
 H     50  27  26     0.964209520799   103.14199227    24.66232858
 O     18  17  16     2.154483696852   166.83150578   303.32980384
 H     53  18  17     0.952102935611    97.24519325   125.36142088
 H     53  18  17     0.991211380080   116.12654647     5.57059000
 O     24  23  22     1.807871676862   157.92022706   305.35104287
 H     56  24  23     0.955510334847    94.86163087   295.09295539
 H     56  24  23     0.945780101292   134.97887476   190.96831050
 O     48  47  15     1.703261577093   167.19232292   232.97720922
 H     59  48  47     0.992824254337   124.54460820    59.67438028
 H     59  48  47     0.921411959983   122.01471311   199.55859569
 O     29   8   7     2.779208520424   163.01700712   218.38930094
 H     62  29   8     0.937549998667   112.07371600   144.83056093
 H     62  29   8     0.990252493054     6.00831449   222.20811125
 O     30  29   8     1.744133022450   167.31451024   267.60321324
 H     65  30  29     0.971442226795    90.99424903   216.20890463
 H     65  30  29     0.991614844584   101.52676035   104.88737114
 O     20  12  10     3.079009581018   102.67988530   223.55907709
 H     68  20  12     0.993830971544    12.92379393     9.75898902
 H     68  20  12     0.935414346693    98.62647463   271.20032785
 O     27  26   6     3.253352117432    82.83818641   191.03394748
 H     71  27  26     1.003294572895    89.65946058   149.73600876
 H     71  27  26     0.997045635866    19.65731133   347.47551021
 O      2   1   3     2.232353018678   129.06078590   358.61085961
 H     74   2   1     0.944510455209    82.19598659   300.75385082
 H     74   2   1     0.938616002421   111.86965932    43.99198335
 O     21  20  12     1.756502206090   175.70096927   289.72099574
 H     77  21  20     0.930913529819   106.63862231   210.10681462
 H     77  21  20     0.957548954362   102.44286076   321.41708021
 O     19  17  16     1.991431645827   161.08680258   281.78850692
 H     80  19  17     0.970463806641   127.33576260   233.47081036
 H     80  19  17     0.981325634028    80.81029648   125.34396301
 O     26   6   4     2.801678068587    93.91829089    79.97602045
 H     83  26   6     0.983514107677     4.68074002   335.27250745
 H     83  26   6     0.978212655817   114.80539202     2.99598998
 O     28  26   6     1.758351500696   174.76916137   318.50103844
 H     86  28  26     0.989595877113    93.02744789   328.18326101
 H     86  28  26     0.978468190592   133.06961432   210.52250568
 O     66  65  30     2.039240054530   129.07871381   344.99867301
 H     89  66  65     0.956974398822   106.82006756     2.20567750
 H     89  66  65     0.988635423197   142.27407389   138.83809615
 O     36  35  22     2.404100663450   145.26664436   245.50474153
 H     92  36  35     0.962133046933   105.61468690   335.22313325
 H     92  36  35     0.930913529819    65.78629603    70.73181566
 O     32   3   1     2.836476687724    69.07017978    77.68262628
 H     95  32   3     0.975756117070    19.99976841   317.49181064
 H     95  32   3     0.990000000000   119.86683409    21.05784244
 O     14  13  10     1.900184201597   141.54697129   118.62022122
 H     98  14  13     0.944880944881   106.46223702   190.40719546
 H     98  14  13     0.974114982946    76.04137015   297.89943422
 O     17  16  15     3.031930078349   114.02436816   239.71220594
 H    101  17  16     0.962236977049    29.44437089   243.47469840
 H    101  17  16     0.953519795285    73.46878357    54.89385084
 O     97  95  32     1.968882932020   144.96484222   150.10228965
 H    104  97  95     1.004838295449    96.93559680     5.84877250
 H    104  97  95     0.958592718520   118.11488528   121.28384502
 O     24  23  22     2.829505257108   111.76523560    44.99286168
 H    107  24  23     0.961405221538    89.81254526   106.34275166
 H    107  24  23     0.986559678884    33.87641126   238.91656747
 Q     34  32   3     3.882306015759   159.78386207   156.24824507
 Q    110  34  32     1.509337603056   147.23653507   194.97338108
 Q    111 110  34     0.827103379270    26.23301894   212.94353791
 Q     66  65  30     2.567235867621   138.52300485   183.38265195
 Q    113  66  65     1.488925787271    61.70793295   262.21749024
 Q    114 113  66     0.818168686763    25.64411283   102.28604030
 Q     71  27  26     3.001149779668   152.65680841    21.08425230
 Q    116  71  27     1.551418705572    33.87727522   328.61928653
 Q    116  71  27     0.844570896965    57.47546175   329.70808660
 Q     83  26   6     3.475758909936   146.85941158   164.65833139
 Q    119  83  26     1.506618730801   108.30269037   118.57904657
 Q    119  83  26     0.827647267862   121.16020208   141.91684112
 Q     88  86  28     4.443523376781   151.52039639    72.76107852
 Q    122  88  86     1.520855022676    58.39176842   354.30896248
 Q    123 122  88     0.842258867570    25.78628675    35.45159859
 Q    114 113  66     7.003863219681   116.97830558   100.86993707
 Q    125 114 113     1.545865453395    31.35040099    58.95971401
 Q    126 125 114     0.834026378480    25.03109593   133.83413214
 Q    119  83  26     3.429591812446    76.16150253   250.16468770
 Q    128 119  83     1.673559081718    38.51406071    68.76185153
 Q    129 128 119     0.890898422942    20.47268246   152.42510366
 Q     91  89  66     3.719206904704   132.07022197    72.06452463
 Q    131  91  89     1.537107673522   122.63145545   152.66702177
 Q    131  91  89     0.843326745692   105.37122935   174.20625061
 Q    122  88  86     4.844058216000    98.09555088    95.47258716
 Q    134 122  88     1.580632784678    60.14970595   334.12219540
 Q    134 122  88     0.867698104181    83.33826624   325.51295931
 Q    125 114 113     3.176759355066    92.94700062   281.04405023
 Q    137 125 114     1.447376937774   124.63289509    90.68513572
 Q    137 125 114     0.815230028888   149.71259463   107.88551946
 Q    113  66  65     2.061286006356   128.93396093    86.25417938
 Q    140 113  66     1.493117543933    80.78440523    61.25096320
 Q    141 140 113     0.823771813065    26.08551913    51.47601380
 Q    112 111 110     4.402522004488   104.53382512   106.97940754
 Q    143 112 111     1.558236182355   103.73911981   291.45219094
 Q    143 112 111     0.838868285251   110.82724708   316.49472535
 Q    110  34  32     2.347551916359    39.81247788   336.26640797
 Q    146 110  34     1.535805977329    74.45212017   291.32902091
 Q    147 146 110     0.839404550857    24.46653728    37.49040170
 Q     94  92  36     4.966215863210   120.95112040   231.43824515
 Q    149  94  92     1.633585014623   151.25657068   334.30475492
 Q    150 149  94     0.857729561109    22.34090864   159.31821746
 Q     47  15   1     1.838314445355   141.32804865   217.21414853
 Q    152  47  15     1.587324793481   154.36597502    45.73416354
 Q    153 152  47     0.855219270129    22.02950619    93.01947550
 Q     88  86  28     5.124187740511   135.60715085   252.72509178
 Q    155  88  86     1.403602507835   101.76662222   358.39987949
 Q    156 155  88     0.783964284901    29.57572620   207.52023534
 Q     45  44  16     2.354230235130   148.94469360   163.89752061
 Q    158  45  44     1.486775033420    77.76786505   201.71861185
 Q    159 158  45     0.822253002427    25.45808051   320.63606628
 Q     55  53  18     3.937829351305    84.46176246   224.63568335
 Q    161  55  53     1.497564689755   127.57768336   196.19643418
 Q    161  55  53     0.824984848346   116.86634875   169.52477417
 Q     58  56  24     2.086767835673    78.99660240   181.86221739
 Q    164  58  56     1.605272562526   112.84802977    37.82105121
 Q    164  58  56     0.860755482120   131.92320077    49.36849203
 Q     57  56  24     4.360894403675   126.95884844   233.56705791
 Q    167  57  56     1.461061258127    83.64368670   355.63534185
 Q    168 167  57     0.818901703503    27.96084444    39.27473374
 Q     58  56  24     3.068647910726   130.16924954   249.72115489
 Q    170  58  56     1.645630578228   151.91884518    51.54378577
 Q    171 170  58     0.889325587173    22.78463837   253.81318978
 Q     87  86  28     2.217476042712   150.03079243   262.63280494
 Q    173  87  86     1.544732986636    69.58932088   212.50905730
 Q    174 173  87     0.858487041253    27.18909284   310.39755160
 Q     86  28  26     2.891176231225   114.98052522   104.98367650
 Q    176  86  28     1.619135571841   113.26761971     2.99588252
 Q    176  86  28     0.859883713068   133.01262787    16.27628871
 Q    154 153 152     2.770938469183    97.76551094   106.28278954
 Q    179 154 153     1.572927207470    82.06615462   166.98445609
 Q    180 179 154     0.831504660239    23.40307537   178.16370970
 Q    151 150 149     2.118702433094   106.14737059   103.31349170
 Q    182 151 150     1.588867521224   150.37198492   189.98937269
 Q    183 182 151     0.848587060943    22.21622257   175.68494406
 Q     37  35  22     5.704077488955   119.60989882   150.92940350
 Q    185  37  35     1.571177902085   129.35590577    53.53789904
 Q    186 185  37     0.851116913238    23.40786982   341.58471718
 Q    117 116  71     3.572702058667    90.03824710   286.59675033
 Q    188 117 116     1.495259174859    39.20582004   119.44776614
 Q    189 188 117     0.827103379270    25.90144400   136.53985500
 Q    176  86  28     3.797538676564    90.85325663   188.21940713
 Q    191 176  86     1.516377261766   102.52580784   359.01589305
 Q    192 191 176     0.826559132791    25.84591001    97.37465441
 Q    126 125 114     5.365827056475   121.89581025    76.50969602
 Q    194 126 125     1.500199986668    86.02516214   218.99248029
 Q    194 126 125     0.831925477432   111.64975596   219.76301041
 Q     33  32   3     3.098080050612   124.19200963   121.66649323
 Q    197  33  32     1.554187890829   118.74375408   185.18722032
 Q    198 197  33     0.819817052762    23.67663545    91.30658136
 Q    190 189 188     3.374166563761   107.81660957   155.79524832
 Q    200 190 189     1.596558799418    27.38175013    75.32011812
 Q    201 200 190     0.852818855326    20.99297551   167.30944728
 Q     81  80  19     4.251905455205   143.49601014   310.58771751
 Q    203  81  80     1.565439235486    60.54173085    68.01811796
 Q    204 203  81     0.842199501306    26.23505242    96.19075949
 Q     86  28  26     2.099190320100   133.88437265    49.92922718
 Q    206  86  28     1.356687141533   145.65782069   181.53077390
 Q    206  86  28     0.764787552200   166.76608404   120.81329769
 Q    170  58  56     1.741062893752    50.03397008   116.31202157
 Q    209 170  58     1.485866750419   114.94605080    76.80191275
 Q    209 170  58     0.817190308313    91.34112376    62.62130672
 Q    153 152  47     2.318318356050   121.72020816    59.93576301
 Q    212 153 152     1.495727247863   161.13987811    96.11383021
 Q    212 153 152     0.840297566342   137.08055326    68.61189802
 Q    126 125 114     3.066692028881    98.83230155     8.15037745
 Q    215 126 125     1.628526941748   136.79986156    52.26581480
 Q    215 126 125     0.873040663429   132.57873007    20.24851616
 Q     93  92  36     2.264795796534   148.75594153   209.56349209
 Q    218  93  92     1.424254190796    81.85150712   126.07040711
 Q    218  93  92     0.801560977094    60.83060995   148.48474846
 Q    146 110  34     2.574198904514   150.96707899   149.47201556
 Q    221 146 110     1.643076382887    65.21517238   191.61867890
 Q    221 146 110     0.867986175005    47.33345227   205.03251543
 Q    159 158  45     2.634577765032   114.81121446    76.08710324
 Q    224 159 158     1.496028074603   114.94854597   341.11323820
 Q    225 224 159     0.831925477432    26.31584597   210.80569143
 Q    146 110  34     3.197577207825    88.46332428   119.93524524
 Q    227 146 110     1.509503229543    81.41524884   348.34738702
 Q    228 227 146     0.831264097625    25.37884676   297.81768341
 Q    202 201 200     2.056404629444   115.98585016   214.22241955
 Q    230 202 201     1.393735986477   156.22218790   127.42881489
 Q    231 230 202     0.787591264553    29.25361935   224.21787378
 Q    187 186 185     2.287072364400   109.60066831   239.45630649
 Q    233 187 186     1.588804582068   120.50095602   123.20887649
 Q    233 187 186     0.862554346114   142.23992176   111.22190904
 Q    203  81  80     2.507807807628   120.71125176   335.86174599
 Q    236 203  81     1.564129150678   151.09575355   128.65562570
 Q    236 203  81     0.857729561109   132.85111972   101.19730072
 Q     44  16  15     1.971953346304   119.98895989   308.84673546
 Q    239  44  16     1.569490363143   163.77531755   229.74666069
 Q    240 239  44     0.847289796941    22.88942187   237.20508012
 Q     61  59  48     2.750527222189   119.94560341   186.08804768
 Q    242  61  59     1.533003587732    91.66207602   110.04025565
 Q    242  61  59     0.833426661441   114.30986819   103.43482108
 Q     81  80  19     2.267641947045    96.90312430   226.58462985
 Q    245  81  80     1.590628806479    96.69314474   174.29551691
 Q    245  81  80     0.857438044409    95.10465266   150.41091553
 Q    151 150 149     2.017870164307   142.70026919   200.16590043
 Q    248 151 150     1.552739514536   113.87799109   213.91294122
 Q    248 151 150     0.841546195999   137.71552055   222.46278447
 Q     61  59  48     1.901946371484    92.39718309   139.29777933
 Q    251  61  59     1.616972479667   162.67705170   206.69086945
 Q    252 251  61     0.867525215772    21.94765926   250.40318973
 Q    191 176  86     3.358169144043   146.06488077   272.57365863
 Q    254 191 176     1.558043645088    48.32494351   310.51985544
 Q    255 254 191     0.843623138611    25.32320673   132.46888298
 Q    132 131  91     3.499342795440   132.64305741   329.51257305
 Q    257 132 131     1.506552355546    71.78183088   325.64944811
 Q    258 257 132     0.830602191184    27.52549136    79.75018719
 Q    259 258 257     3.157229798415    88.56002649    85.01636835
 Q    260 259 258     1.473838525755   114.06139463   290.17834646
 Q    260 259 258     0.816945530620   115.25387434   261.23625070
 Q    181 180 179     2.059004613885   121.11789347   212.81461231
 Q    263 181 180     1.665082580535   150.90853008    25.86765718
 Q    263 181 180     0.884420714366   160.38955143    70.13235615
 Q    162 161  55     2.370358622656   164.49625470   301.03428952
 Q    266 162 161     1.519835517416    71.42128541   112.30564961
 Q    267 266 162     0.836181798415    25.10532136    58.38695065
 Q     83  26   6     1.857471399511   107.27982305   150.54747305
 Q    269  83  26     1.451103028734   149.47822592    60.80844906
 Q    270 269  83     0.817496177361    28.68322078   151.26272203
 Q     91  89  66     2.253974267821   135.30306094   193.83824598
 Q    272  91  89     1.480337799288    78.33557608   217.29036741
 Q    273 272  91     0.820548596976    27.87988112   310.86085130
 Q    213 212 153     3.750266657186    87.96079773    92.46624637
 Q    275 213 212     1.564672489692    88.81942368    41.29252715
 Q    275 213 212     0.851175657547    64.07466825    37.87774260
 Q     88  86  28     2.422932108005   129.75761733   331.58473423
 Q    278  88  86     1.615054178658    67.95100603   143.88290345
 Q    279 278  88     0.873498712077    23.30987167    21.02359437
 Q    216 215 126     4.057462261069   169.23957615   249.44885178
 Q    281 216 217     1.541103500742    89.37782201   142.99876771
 Q    281 216 217     0.833666600027    66.32065766   133.23765753
 Q     55  53  18     2.073764692534   127.90044912   274.54443542
 Q    284  55  53     1.641066726249    91.17017796   127.89952621
 Q    285 284  55     0.864580823290    22.64019164   342.50238660
 Q    232 231 230     2.089162511630   115.87227366   129.96458225
 Q    287 232 231     1.550806241927   126.13657771    16.52204942
 Q    288 287 232     0.837496268648    22.49188323   191.71146938
 Q    115 114 113     1.840054347023   113.71985779   105.07523626
 Q    290 115 114     1.447653273405   139.43249857   162.33725111
 Q    291 290 115     0.808022276921    27.97032014   166.30275936
 Q    130 129 128     2.062571210892    99.74409232   244.08040161
 Q    293 130 129     1.558909875522   166.76810422   148.72664499
 Q    294 293 130     0.836002392341    23.88954227   295.99970275
 Q     95  32   3     2.112652361369   138.34858583   264.81786280
 Q    296  95  32     1.639054605558   139.35505084   327.78746793
 Q    297 296  95     0.858894638474    21.73407588   190.06784240
 Q     37  35  22     2.303497341001   127.00727702   242.58189795
 Q    299  37  35     1.543794027712    91.37124981   145.31878932
 Q    300 299  37     0.835344240418    26.34092360     2.65636286
 Q    280 279 278     1.915332869242   104.96402298   100.17734362
 Q    302 280 279     1.544571137889   104.75788645   293.89956759
 Q    303 302 280     0.837914076741    25.21490250   148.19347733
 Q    250 248 151     2.235531256771   106.58518057   112.07106034
 Q    305 250 248     1.443121616497   127.72527913   297.00418018
 Q    306 305 250     0.808331615118    26.88918441   205.60344266
 Q    108 107  24     2.339423005786   123.71166141   144.76573251
 Q    308 108 107     1.449448170857    93.83681019   183.71589899
 Q    308 108 107     0.814248119433    73.22413577   203.30499883
 Q    235 233 187     3.425697009369   109.44345911   199.92995464
 Q    311 235 233     1.510331089530    23.74900052   275.50603044
 Q    312 311 235     0.828854631404    25.70091718   140.86411880
 Q    101  17  16     2.081633973589   164.62184204   264.79310965
 Q    314 101  17     1.575214271139   138.84290843   107.12217658
 Q    315 314 101     0.840773453434    23.72173419   181.63167564
 Q    133 131  91     3.407667824187    89.93221267    96.67358976
 Q    317 133 131     1.590974544108    48.08100963    13.91378385
 Q    318 317 133     0.859592926914    23.13618474   177.76043763
 Q    245  81  80     3.539943502374   135.03053768   256.47048586
 Q    320 245  81     1.544732986636    26.82086144    90.67399442
 Q    321 320 245     0.845990543682    24.37964371   123.23849660
 Q    111 110  34     2.418387892791   143.25242283    28.25563468
 Q    323 111 110     1.475770984943    68.34182896     2.03984705
 Q    323 111 110     0.809320702812    51.79555553    25.50119718
 Q    291 290 115     3.140286611123   127.33563735   208.49637941
 Q    326 291 290     1.567067324655    83.30634715    40.46991746
 Q    326 291 290     0.830240928888    99.87874988    22.86855522
 Q    198 197  33     2.758296575787   136.22468449   310.57893886
 Q    329 198 197     1.562881953316    93.15020915   118.19652449
 Q    329 198 197     0.848410278108   113.96699286   105.04977138
 Q    156 155  88     3.629393888792   131.82614732   239.49437510
 Q    332 156 155     1.566077903554   109.93551080   138.17598657
 Q    333 332 156     0.855920557061    25.59513572   329.35821179
 Q    193 192 191     2.308874184532   131.17379675   143.35289842
 Q    335 193 192     1.624869225507   160.66854746   194.45395315
 Q    336 335 193     0.878407650240    23.53195342   204.23527207
 Q    199 198 197     1.963899182748   119.41741393   157.28834962
 Q    338 199 198     1.499533260718   168.93640820   145.38017370
 Q    338 199 198     0.831504660239   162.44041579    10.00690859
 Q    197  33  32     2.351361307839    65.46471391    70.57550513
 Q    341 197  33     1.546932448428    64.30157852   282.04307043
 Q    341 197  33     0.848351342310    44.93996569   259.67986678
 Q    291 290 115     2.699351774038   132.39625565   330.78789917
 Q    344 291 290     1.526761278000   131.49566916   191.75683766
 Q    345 344 291     0.845281018360    25.52314331    75.97517284
 Q    135 134 122     2.134197741541   170.92959406     7.05424946
 Q    347 135 136     1.575404709908    87.31676121   170.50052516
 Q    348 347 135     0.845044377533    23.81853026    64.16532385
 Q    153 152  47     2.292269617650   136.11861878   316.31695239
 Q    350 153 152     1.498632710173    87.65932991   176.58986628
 Q    351 350 153     0.816639455329    27.26196561   350.89617078
 Q    272  91  89     2.496517574543   146.65625307   118.54424034
 Q    353 272  91     1.560544776673   114.10925035   231.90764724
 Q    353 272  91     0.855862138431    90.60335753   238.12968613
 Q    292 291 290     1.836736235827   134.54136101   139.21394597
 Q    356 292 291     1.493619764197   138.90905803   161.00903139
 Q    357 356 292     0.821035931004    25.78656286   182.47031628
 Q    164  58  56     2.868483920122    91.56519284   232.55509373
 Q    359 164  58     1.387587835058    62.26907939    82.56576374
 Q    359 164  58     0.780384520605    68.47580307   114.82177697
 Q    343 341 197     1.961224107541    98.90668410   271.44239658
 Q    362 343 341     1.648817758274   139.88000048    88.11395019
 Q    362 343 341     0.880965379569   155.54768162    56.75961710
 Q     94  92  36     2.845856637289    95.59954038   173.43445726
 Q    365  94  92     1.578290214124   135.33232332   174.94100074
 Q    366 365  94     0.839404550857    23.37421563   286.67741536
 Q    181 180 179     2.057814374525    96.03512531    82.34603354
 Q    368 181 180     1.531633115338   125.28438126   288.73996559
 Q    368 181 180     0.838331676605   149.21178599   283.02326896
 Q    346 345 344     3.276781957958    89.58834747   124.28879485
 Q    371 346 345     1.511621645783    48.81931490   117.52105305
 Q    371 346 345     0.829698740508    73.88128791   114.68754449
 Q    354 353 272     2.353932879247   121.24870743   207.26429414
 Q    374 354 353     1.444333756443    83.76920156   206.37281287
 Q    374 354 353     0.800562302385    57.48647857   199.51091291
 Q    322 321 320     2.007461083060   102.37293610   248.28432590
 Q    377 322 321     1.614032217770   144.92484047   161.41136225
 Q    378 377 322     0.880965379569    24.20486798   160.10296021
 Q    288 287 232     2.655579032904    96.65820472    19.10519406
 Q    380 288 287     1.574896822017    67.97344999   167.74815586
 Q    381 380 288     0.850058821494    23.23224192    42.11155764
 Q    210 209 170     2.295952961191   110.63766889   107.13046195
 Q    383 210 209     1.528005235593    93.29758314   143.67430946
 Q    383 210 209     0.831745153277    69.13352315   144.58575670
 Q    330 329 198     2.153021133199   174.25215010     7.69771197
 Q    386 330 331     1.525680176184    79.49132877   153.43591995
 Q    386 330 331     0.829698740508    60.61215940   136.01276343
 Q    366 365  94     3.412403844799    83.80170143   162.39962314
 Q    389 366 365     1.562497999999    38.61668439   233.43838089
 Q    390 389 366     0.834805366538    23.01008190   112.61133061
 Q    329 198 197     2.472468402225   105.90045959   314.37424370
 Q    392 329 198     1.635787272233    98.30516990   157.18992950
 Q    392 329 198     0.853346354067   118.89801733   157.14617957
 Q    313 312 311     2.152417245796    94.19806959   200.38971619
 Q    395 313 312     1.580474612261   148.90703357   159.38158512
 Q    395 313 312     0.842199501306   164.30775233   195.20860685
 Q    324 323 111     2.281972830688   109.67785801   204.89917935
 Q    398 324 323     1.638932579455    70.12149478   197.42684895
 Q    399 398 324     0.868158971618    20.40178467   318.66700999
 Q    144 143 112     2.400041666305   163.48250477   340.89821236
 Q    401 144 143     1.462087548678    75.04587926   320.32501117
 Q    402 401 144     0.807589004383    25.96292630   329.39137387
 Q    244 242  61     1.754878913202   118.61263070   154.90780570
 Q    404 244 242     1.615270875117   147.15248856   239.43236194
 Q    405 404 244     0.857729561109    23.00294106   148.55923927
 Q    316 315 314     3.475471191076   104.71212245   145.27373684
 Q    407 316 315     1.553930500376    22.67790716   271.80543146
 Q    407 316 315     0.839404550857    43.66676122   251.85844504
 Q    126 125 114     2.549529368334   134.46038698   198.25341857
 Q    410 126 125     1.605584005899    64.61454738   162.98288094
 Q    411 410 126     0.870976463517    24.84484730   159.15220596
 Q    322 321 320     1.713651073002   120.45437559   126.96171866
 Q    413 322 321     1.475330471454   146.71281715    19.56201131
 Q    413 322 321     0.814677850442   170.36977520   344.78186096
 Q    169 168 167     1.951768428887    95.32388726   113.04364268
 Q    416 169 168     1.553640885147   149.38631713   333.65271767
 Q    416 169 168     0.845517592957   158.14976140   280.92500767
 Q    200 190 189     2.943654191647    72.36884543   226.93033124
 Q    419 200 190     1.523187447427    47.61547939   356.35309274
 Q    419 200 190     0.813449445264    33.56285984    30.68657318
 Q    214 212 153     2.403351826096   109.14123997   263.57998003
 Q    422 214 212     1.530947419084    92.68871769    92.88549217
 Q    422 214 212     0.833606621855   117.28128870    88.04362161
 Q    213 212 153     2.575325222181   127.47114475   150.00680443
 Q    425 213 212     1.402569071383    62.26851262   323.88352480
 Q    425 213 212     0.778395786217    47.11904665   354.35645425
 Q    392 329 198     2.261260710312    74.22545776   356.27239356
 Q    428 392 329     1.580822570689    73.39893768   306.37170256
 Q    428 392 329     0.847466813510    63.36522538   330.35797831
 Q    423 422 214     2.305493439592   124.62258020   279.78126553
 Q    431 423 422     1.393341307792    63.03345506    90.56016799
 Q    431 423 422     0.784920378128    54.72745365   122.65066510
 Q    174 173  87     2.397415274832   112.90220713   152.47866722
 Q    434 174 173     1.504127654157    84.52588358   194.28744906
 Q    434 174 173     0.825893455598    59.24209410   194.82038399
 Q    314 101  17     2.717094035914   101.31580111   259.93613944
 Q    437 314 101     1.518683640526    90.77481512   344.85777282
 Q    438 437 314     0.839642781187    25.49302823    96.65868320
 Q    142 141 140     2.017944498741    92.72048721   136.70176479
 Q    440 142 141     1.617219836633   163.62597127   330.21085428
 Q    440 142 141     0.866371744692   142.44556445   340.88362523
 Q    161  55  53     2.198431258875    57.57003428    60.40620750
 Q    443 161  55     1.506983742447   145.36800600    66.36251101
 Q    443 161  55     0.815352684426   139.23370464   108.73132534
 Q    141 140 113     2.187989945132   131.40568079   293.98038348
 Q    446 141 140     1.471088032716    85.22743828   264.08570909
 Q    446 141 140     0.796555082841    67.72262787   244.09011745
 Q    385 383 210     2.186892772863   109.93587861   286.61300599
 Q    449 385 383     1.516377261766   121.11202061   209.31811794
 Q    449 385 383     0.818596359630   145.70757270   216.70967735
 Q    295 294 293     2.810658285883    91.03394275   130.16460005
 Q    452 295 294     1.564416824251    88.21322463   197.82928501
 Q    452 295 294     0.837257427557   104.49735001   179.63459671
 Q    366 365  94     2.345953963743   156.34127282    93.88624414
 Q    455 366 365     1.529248181297    64.76297616   329.49303174
 Q    455 366 365     0.831023465373    55.83572519   355.84570107
 Q    439 438 437     1.981388402106   124.45377162   219.28180180
 Q    458 439 438     1.521380951636   132.14189161   151.31820552
 Q    459 458 439     0.846049643933    28.18887430   176.67667416
 Q    399 398 324     3.527010065197   116.23713894   138.49477781
 Q    461 399 398     1.618332475111    70.64079942    28.48118397
 Q    461 399 398     0.870517087713    72.84920332    51.92497124
 Q    220 218  93     3.148602864764   102.43374348   115.01836112
 Q    464 220 218     1.398213145411    27.65440609   225.78496326
 Q    464 220 218     0.783900503891    57.51536428   224.97457018
 Q     61  59  48     2.879600666759   119.33770159    49.42584238
 Q    467  61  59     1.473634961583   126.11933520    19.34916607
 Q    467  61  59     0.813449445264   135.78602855   344.38029050
 Q    297 296  95     2.244125664931   157.82564057   284.83202259
 Q    470 297 296     1.526335480817    88.25674794   116.89140335
 Q    471 470 297     0.809567785920    26.14923636    17.48784501
 Q    365  94  92     2.033371584340   115.32097537   319.03698418
 Q    473 365  94     1.591728620086    70.53363454     1.43073708
 Q    473 365  94     0.860581198958    65.74674145    27.92168198
 Q    470 297 296     2.491806573553    99.63888094   321.34419040
 Q    476 470 297     1.614496825639    58.63384798   288.61029921
 Q    476 470 297     0.880284045067    44.70137097   263.43174457
 Q    217 215 126     2.232980071564   116.25871646   248.23041111
 Q    479 217 215     1.447135100811   100.29124648   275.75877602
 Q    480 479 217     0.802184517427    28.68479731   175.32138050
 Q    401 144 143     2.359533852268   115.86064550   185.65571575
 Q    482 401 144     1.697792684635    90.43623027   222.11089589
 Q    483 482 401     0.904101764184    20.36856187   333.88425707
 Q    200 190 189     2.492749486009   145.76202478   287.48516288
 Q    485 200 190     1.516113452219    57.53435539   297.92190331
 Q    486 485 200     0.824681756801    25.08300470   285.82681903
 Q    205 204 203     2.063976744055    82.03068252   246.97810192
 Q    488 205 204     1.497264171748   141.36592267   180.46000447
 Q    488 205 204     0.812465383878   164.89863877   184.93710925
 Q    460 459 458     2.185612042427    90.03098516   229.52033697
 Q    491 460 459     1.604649494438   141.33451142   199.13674167
 Q    491 460 459     0.854985379992   151.21752012   158.59191401
 Q    114 113  66     2.380546155822   138.17800075   254.99562042
 Q    494 114 113     1.614125150043    65.38948257    84.89901247
 Q    495 494 114     0.847407812095    21.28708124    17.93431198
 Q    334 333 332     2.087246990655    88.68175701   222.75709705
 Q    497 334 333     1.462908062730   136.87215130   292.47742058
 Q    498 497 334     0.799374755668    25.64685649   191.80705286
 Q    355 353 272     2.104495188875   114.09067588    39.05375219
 Q    500 355 353     1.620524606416   135.35255297   287.52750787
 Q    501 500 355     0.876070773397    22.72320714   126.25461352
 Q    317 133 131     2.690984949791    62.76754057   223.80906232
 Q    503 317 133     1.502364802570    92.87532022   358.87227583
 Q    503 317 133     0.824439203338   112.04499784   337.72347512
 Q    278  88  86     2.288711427856   104.19439712   306.76634887
 Q    506 278  88     1.548805991724    72.77321372   180.54260770
 Q    506 278  88     0.847112743382    57.63706455   158.74280724
 Q    395 313 312     2.022028684267    93.09914987   268.40463585
 Q    509 395 313     1.560160248180   125.64654567   293.89846414
 Q    510 509 395     0.842258867570    23.25504500   165.40305172
 Q    250 248 151     2.019232527472   109.50248709   209.60605383
 Q    512 250 248     1.612141433001   154.54601540   305.75510395
 Q    513 512 250     0.860581198958    22.52919496   173.63554589
 Q    195 194 126     2.136000936329    74.84940006    40.29750098
 Q    515 195 194     1.597435444705    91.31323563   170.99321687
 Q    516 515 195     0.868677155219    23.42363224    55.98850204
 Q    186 185  37     2.345826080510   149.94971540    27.29142862
 Q    518 186 185     1.519638114815    94.54689309   335.60320309
 Q    519 518 186     0.827405583738    25.04874549   209.66861901
 Q    149  94  92     2.090310981648    23.44514807    71.34948993
 Q    521 149  94     1.529378958924    68.09606519   344.79255544
 Q    521 149  94     0.827345151675    60.52670179     9.90377449
 Q    119  83  26     1.947613924781   149.07337880   342.90391828
 Q    524 119  83     1.549483785007   102.06143793   266.88227256
 Q    525 524 119     0.837317144217    22.97417093   141.91465377
 Q    468 467  61     2.069323560973   166.23125681   306.02007182
 Q    527 468 469     1.439895829565   109.90003198   179.90072387
 Q    527 468 469     0.792779919019    92.33715842   155.22779984
 Q    274 273 272     2.254972283643   128.55352388   223.53343319
 Q    530 274 273     1.729335132356   137.38727586   133.97186918
 Q    530 274 273     0.899833317898   156.11310905   140.81759872
 Q    200 190 189     1.969009903479   104.27949608    19.99379479
 Q    533 200 190     1.454441473556   131.33678349   165.85891624
 Q    534 533 200     0.801560977094    26.86506038   117.63923792
 Q    270 269  83     2.393031550147   153.07454036   151.05034366
 Q    536 270 269     1.635940096703    69.98691201   122.98259060
 Q    536 270 269     0.863597128295    75.12853034   143.91907966
 Q    490 488 205     2.122851855406    86.30005622    84.05320322
 Q    539 490 488     1.494322589001   127.54034097   241.44262020
 Q    539 490 488     0.827586853448   149.41988508   220.58151495
 Q    217 215 126     1.960867155113   112.80383291   320.69404376
 Q    542 217 215     1.573562836368   156.30828958    88.89949942
 Q    543 542 217     0.846522297403    23.24796984   197.48311443
 Q    499 498 497     1.985774408134   117.46462124   100.27460387
 Q    545 499 498     1.536424420530   139.73499378   305.13282815
 Q    546 545 499     0.836002392341    23.94593712   145.74195594
 Q    309 308 108     2.589845555241   144.03829506   195.58606130
 Q    548 309 308     1.454475850607    68.17040364    72.42685580
 Q    549 548 309     0.807465169527    26.91740194   339.87568170
 Q    505 503 317     2.143198544232   130.37075493   171.71336945
 Q    551 505 503     1.499866660740   129.17089189   193.53275906
 Q    551 505 503     0.818107572389   151.81048840   175.32480683
 Q    244 242  61     1.857444481001   109.49420386   229.54849904
 Q    554 244 242     1.516113452219   146.34538169   231.74594582
 Q    555 554 244     0.824135911121    24.00676504   158.53046058
 Q    361 359 164     2.101475671998   116.32655719    81.61912944
 Q    557 361 359     1.459897256659   148.06139349    66.65357202
 Q    558 557 361     0.815475321515    26.78211619   154.71742893
 Q    502 501 500     2.275609808381   116.78495396   118.17584634
 Q    560 502 501     1.433666627916   140.18083284   324.72005699
 Q    560 502 501     0.810555365166   158.87929958   277.87760880
 Q    523 521 149     1.896180371167   118.30632531    91.78703126
 Q    563 523 521     1.544635879423   152.66682152   100.84155315
 Q    564 563 523     0.831925477432    22.72098282   200.46533153
 Q    240 239  44     2.256856220498   149.10429057   357.37496297
 Q    566 240 239     1.568980560746    65.03348619    96.05466027
 Q    567 566 240     0.859127464350    24.31341994   289.32645229
 Q    300 299  37     1.972941965695    93.87243331    79.06554309
 Q    569 300 299     1.659789143235   156.59377183    31.87670394
 Q    570 569 300     0.880284045067    21.82085087    63.64061413
 Q    494 114 113     2.520119044807   173.31732246   136.44999441
 Q    572 494 496     1.440590156845    66.71222722   141.90574718
 Q    572 494 496     0.804549563420    47.46550047   168.79990116
 Q    397 395 313     1.993113142799   110.69115241   156.58703725
 Q    575 397 395     1.482093114484   149.72489976   266.00475027
 Q    576 575 397     0.810987052918    27.78256526   192.51437371
 Q    123 122  88     1.979292802998   136.40235330   242.41748906
 Q    578 123 122     1.602810032412    92.35937220   272.47654984
 Q    579 578 123     0.865621164251    22.75916815   316.95188028
 Q    568 567 566     1.856502087260   110.34778393   251.61213286
 Q    581 568 567     1.528823076749   152.79126620    38.82517480
 Q    582 581 568     0.811788149704    27.29451179   171.10540546
 Q    245  81  80     2.051072889977    60.22519542   297.50409928
 Q    584 245  81     1.534079528577    84.80139371   143.01322061
 Q    585 584 245     0.809258920247    24.45403897    71.02464557
 Q    482 401 144     2.653865105841    86.36962571    34.30055015
 Q    587 482 401     1.506054447887    75.94576169   124.36778985
 Q    588 587 482     0.829095893127    28.29225456     7.05849460
 Q    414 413 322     1.984086691654   119.53792076   343.33039351
 Q    590 414 413     1.557273257974    84.27157401    98.42649236
 Q    591 590 414     0.842080756222    24.49763660    47.11021318
 Q    591 590 414     2.142708566278    96.48384964   255.07488639
 Q    593 591 590     1.586474077948   159.46738885   340.09714794
 Q    593 591 590     0.857612966320   134.99163239   340.62658408
 Q    454 452 295     2.223892983037   103.74479769   294.81526523
 Q    596 454 452     1.629570495560   134.65562839   105.99385641
 Q    597 596 454     0.878635305460    22.45908093   179.62190892
 Q    485 200 190     2.019504889818   102.19261359    74.87560668
 Q    599 485 200     1.710701610451    66.45634460   171.56511878
 Q    599 485 200     0.900832947888    60.42162532   192.48810736
 Q    156 155  88     2.111610759586   160.08953003   319.49582928
 Q    602 156 155     1.518025032732    80.47202562    59.55649786
 Q    603 602 156     0.826317130405    25.47622165    64.33799897
 Q     62  29   8     2.025857842989   120.17240645    32.54511824
 Q    605  62  29     1.578955350857   133.89225633   233.55510459
 Q    606 605  62     0.838152730712    24.00971653   183.86005714
 Q    461 399 398     2.000599910027    92.78950769   244.47822441
 Q    608 461 399     1.600781059358    79.03772640   226.99079951
 Q    608 461 399     0.867525215772    76.26089962   203.84656464
 Q    422 214 212     2.158379021395    92.29030085   317.34755710
 Q    611 422 214     1.559583277674    93.07888744   303.37509302
 Q    611 422 214     0.839166252896    99.66551837   281.43433739
 Q    145 143 112     1.944222209522    91.81303061    27.31640514
 Q    614 145 143     1.554541733116   119.50242986   320.61044383
 Q    614 145 143     0.855160803592   136.78994602   296.40818461
 Q    304 303 302     1.998499437078    92.77251327   226.52791901
 Q    617 304 303     1.481013166721   148.69885810   203.53304412
 Q    618 617 304     0.806721761204    26.97293526   176.78822562
 Q    511 510 509     2.152533391146    96.31757508   226.02174274
 Q    620 511 510     1.529901957643   156.38115876    40.73551632
 Q    620 511 510     0.832406150866   159.59036701   107.62858512
 Q    608 461 399     2.191711659868    83.68890714   344.90512639
 Q    623 608 461     1.620925661466    74.44294565   107.24627894
 Q    623 608 461     0.870287308881    52.71033438   107.38816127

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.075776207002     0.00000000     0.00000000
 H      1   2   0     2.093250244171   110.06738924     0.00000000
 C      1   2   3     2.993471739682   109.74346211   242.32534782
 H      4   1   2     2.163385681547   113.15520153   312.83861879
 H      4   1   2     2.008895318246   101.85681843    62.92675488
 C      4   1   2     2.870953640551   111.21825750   182.81364929
 H      7   4   1     2.054941409967   114.40470117    30.88258425
 H      7   4   1     2.073969051202   109.09302854   268.21203818
 C      7   4   1     2.924500015838   109.28480711   151.04193629
 H     10   7   4     2.042128679819   115.05362830    63.84065121
 H     10   7   4     1.916465551417   110.60361484   306.27791401
 O     10   7   4     2.800240029404   110.57446723   184.44347008
 H     13  10   7     1.781060615540   112.30205843   182.81529801
 O      1   2   3     2.813471587095   109.63722430   120.69128604
 H     15   1   2     1.832644674230   106.82406390   330.77395244
 O     16  15   1     3.431245217260   152.43462752   133.52134325
 H     17  16  15     1.815022681533    99.30564924   324.59773019
 H     17  16  15     1.884995898382   117.64934537    83.85377964
 O     12  10   7     5.480270950954   144.29017889   164.64568701
 H     20  12  10     1.867867867226    71.05152861    88.50924536
 H     20  12  10     1.848264225225    70.94323386   338.35353873
 O     22  20  12     3.882961878589   151.59266014   277.53697336
 H     23  22  20     1.854436696509   121.37119029   263.99077601
 H     23  22  20     1.774129806041   113.56738874     5.39476247
 O      6   4   1     5.486099867564   124.60730382   256.61142793
 H     26   6   4     1.850581314591   104.48072688   307.01445014
 H     26   6   4     1.842749461142    75.07340438   188.96617749
 O      8   7   4     5.952967264890   124.34033339   225.68251542
 H     29   8   7     1.833131755879    72.89877900   288.58453323
 H     29   8   7     1.879303899786    66.66345942   164.94693791
 O      3   1   2     4.865411787154   159.48571693    44.35185636
 H     32   3   1     1.805257264867   102.03154645   269.31930926
 H     32   3   1     1.892558600363   147.84466640    59.33227161
 O     22  20  12     5.494425449247   109.52870550   102.65661262
 H     35  22  20     1.799511493756    47.65476394   112.90591854
 H     35  22  20     1.805751733984   129.11805893    32.22710098
 O     11  10   7     4.438885837493   140.57498366   113.45686415
 H     38  11  10     1.995429106800   176.60712841    69.09834839
 H     38  11  10     1.948251739636    67.67777712   131.88384433
 O      9   7   4     5.779257092443   144.37920798    69.87795015
 H     41   9   7     1.888402862320    89.45255163   208.66960191
 H     41   9   7     1.823757059409    53.39157357   324.16335918
 O     16  15   1     5.560388697025   129.71939965   309.69026878
 H     44  16  15     1.841004524652   126.43040915   144.22297963
 H     44  16  15     1.833521328034    38.65065421   214.82253747
 O     15   1   2     5.132615851713   144.44942614   100.62569902
 H     47  15   1     1.859820804428   110.73742477    68.65341168
 H     47  15   1     1.798916056197     6.84773394    34.03217631
 O     27  26   6     3.400562046724   174.00919598   206.92075426
 H     50  27  26     1.823757059409   101.17232119   269.42137757
 H     50  27  26     1.822091930030   103.14199227    24.66232858
 O     18  17  16     4.071384147048   166.83150578   303.32980384
 H     53  18  17     1.799213799608    97.24519325   125.36142088
 H     53  18  17     1.873118049177   116.12654647     5.57059000
 O     24  23  22     3.416382354542   157.92022706   305.35104287
 H     56  24  23     1.805652850993    94.86163087   295.09295539
 H     56  24  23     1.787265374354   134.97887476   190.96831050
 O     48  47  15     3.218697915136   167.19232292   232.97720922
 H     59  48  47     1.876165939812   124.54460820    59.67438028
 H     59  48  47     1.741216260888   122.01471311   199.55859569
 O     29   8   7     5.251942972663   163.01700712   218.38930094
 H     62  29   8     1.771712734338   112.07371600   144.83056093
 H     62  29   8     1.871306015305     6.00831449   222.20811125
 O     30  29   8     3.295933753559   167.31451024   267.60321324
 H     65  30  29     1.835759763569    90.99424903   216.20890463
 H     65  30  29     1.873880486595   101.52676035   104.88737114
 O     20  12  10     5.818484871843   102.67988530   223.55907709
 H     68  20  12     1.878068359627    12.92379393     9.75898902
 H     68  20  12     1.767676936992    98.62647463   271.20032785
 O     27  26   6     6.147944519160    82.83818641   191.03394748
 H     71  27  26     1.895951974421    89.65946058   149.73600876
 H     71  27  26     1.884143194809    19.65731133   347.47551021
 O      2   1   3     4.218535839533   129.06078590   358.61085961
 H     74   2   1     1.784866090971    82.19598659   300.75385082
 H     74   2   1     1.773727189491   111.86965932    43.99198335
 O     21  20  12     3.319308123139   175.70096927   289.72099574
 H     77  21  20     1.759171625720   106.63862231   210.10681462
 H     77  21  20     1.809505283567   102.44286076   321.41708021
 O     19  17  16     3.763260425037   161.08680258   281.78850692
 H     80  19  17     1.833910817434   127.33576260   233.47081036
 H     80  19  17     1.854436696509    80.81029648   125.34396301
 O     26   6   4     5.294404265042    93.91829089    79.97602045
 H     83  26   6     1.858572312358     4.68074002   335.27250745
 H     83  26   6     1.848554020229   114.80539202     2.99598998
 O     28  26   6     3.322802783485   174.76916137   318.50103844
 H     86  28  26     1.870065191002    93.02744789   328.18326101
 H     86  28  26     1.849036910972   133.06961432   210.52250568
 O     66  65  30     3.853605224385   129.07871381   344.99867301
 H     89  66  65     1.808419530947   106.82006756     2.20567750
 H     89  66  65     1.868250196136   142.27407389   138.83809615
 O     36  35  22     4.543091852299   145.26664436   245.50474153
 H     92  36  35     1.818167963098   105.61468690   335.22313325
 H     92  36  35     1.759171625720    65.78629603    70.73181566
 O     32   3   1     5.360164125050    69.07017978    77.68262628
 H     95  32   3     1.843911834761    19.99976841   317.49181064
 H     95  32   3     1.870828872582   119.86683409    21.05784244
 O     14  13  10     3.590827745023   141.54697129   118.62022122
 H     98  14  13     1.785566214987   106.46223702   190.40719546
 H     98  14  13     1.840810540717    76.04137015   297.89943422
 O     17  16  15     5.729517505279   114.02436816   239.71220594
 H    101  17  16     1.818364362554    29.44437089   243.47469840
 H    101  17  16     1.801891276361    73.46878357    54.89385084
 O     97  95  32     3.720649531270   144.96484222   150.10228965
 H    104  97  95     1.898869187274    96.93559680     5.84877250
 H    104  97  95     1.811477711974   118.11488528   121.28384502
 O     24  23  22     5.346990030424   111.76523560    44.99286168
 H    107  24  23     1.816792572428    89.81254526   106.34275166
 H    107  24  23     1.864327607860    33.87641126   238.91656747
 Q     34  32   3     7.336495137860   159.78386207   156.24824507
 Q    110  34  32     2.852234713406   147.23653507   194.97338108
 Q    111 110  34     1.562998871261    26.23301894   212.94353791
 Q     66  65  30     4.851372710983   138.52300485   183.38265195
 Q    113  66  65     2.813661971675    61.70793295   262.21749024
 Q    114 113  66     1.546114749333    25.64411283   102.28604030
 Q     71  27  26     5.671351170450   152.65680841    21.08425230
 Q    116  71  27     2.931756472574    33.87727522   328.61928653
 Q    116  71  27     1.596007695944    57.47546175   329.70808660
 Q     83  26   6     6.568232447316   146.85941158   164.65833139
 Q    119  83  26     2.847096789450   108.30269037   118.57904657
 Q    119  83  26     1.564026671748   121.16020208   141.91684112
 Q     88  86  28     8.397042251793   151.52039639    72.76107852
 Q    122  88  86     2.873999482257    58.39176842   354.30896248
 Q    123 122  88     1.591638593574    25.78628675    35.45159859
 Q    114 113  66    13.235383364641   116.97830558   100.86993707
 Q    125 114 113     2.921262346806    31.35040099    58.95971401
 Q    126 125 114     1.576081443793    25.03109593   133.83413214
 Q    119  83  26     6.480989276662    76.16150253   250.16468770
 Q    128 119  83     3.162568333383    38.51406071    68.76185153
 Q    129 128 119     1.683554032502    20.47268246   152.42510366
 Q     91  89  66     7.028282485280   132.07022197    72.06452463
 Q    131  91  89     2.904712541305   122.63145545   152.66702177
 Q    131  91  89     1.593656590770   105.37122935   174.20625061
 Q    122  88  86     9.153943405012    98.09555088    95.47258716
 Q    134 122  88     2.986963081339    60.14970595   334.12219540
 Q    134 122  88     1.639711783826    83.33826624   325.51295931
 Q    125 114 113     6.003205174447    92.94700062   281.04405023
 Q    137 125 114     2.735146024946   124.63289509    90.68513572
 Q    137 125 114     1.540561490746   149.71259463   107.88551946
 Q    113  66  65     3.895266035698   128.93396093    86.25417938
 Q    140 113  66     2.821583243786    80.78440523    61.25096320
 Q    141 140 113     1.556703123536    26.08551913    51.47601380
 Q    112 111 110     8.319560887044   104.53382512   106.97940754
 Q    143 112 111     2.944639636618   103.73911981   291.45219094
 Q    143 112 111     1.585231321557   110.82724708   316.49472535
 Q    110  34  32     4.436230207080    39.81247788   336.26640797
 Q    146 110  34     2.902252691991    74.45212017   291.32902091
 Q    147 146 110     1.586244716688    24.46653728    37.49040170
 Q     94  92  36     9.384787903402   120.95112040   231.43824515
 Q    149  94  92     3.087028294115   151.25657068   334.30475492
 Q    150 149  94     1.620873967464    22.34090864   159.31821746
 Q     47  15   1     3.473910849752   141.32804865   217.21414853
 Q    152  47  15     2.999609145262   154.36597502    45.73416354
 Q    153 152  47     1.616130204996    22.02950619    93.01947550
 Q     88  86  28     9.683311488362   135.60715085   252.72509178
 Q    155  88  86     2.652424340693   101.76662222   358.39987949
 Q    156 155  88     1.481477797238    29.57572620   207.52023534
 Q     45  44  16     4.448850400593   148.94469360   163.89752061
 Q    158  45  44     2.809597635915    77.76786505   201.71861185
 Q    159 158  45     1.553832987381    25.45808051   320.63606628
 Q     55  53  18     7.441419036083    84.46176246   224.63568335
 Q    161  55  53     2.829987131467   127.57768336   196.19643418
 Q    161  55  53     1.558995428008   116.86634875   169.52477417
 Q     58  56  24     3.943419714498    78.99660240   181.86221739
 Q    164  58  56     3.033525513473   112.84802977    37.82105121
 Q    164  58  56     1.626592129479   131.92320077    49.36849203
 Q     57  56  24     8.240896121895   126.95884844   233.56705791
 Q    167  57  56     2.761005642743    83.64368670   355.63534185
 Q    168 167  57     1.547499950222    27.96084444    39.27473374
 Q     58  56  24     5.798904152701   130.16924954   249.72115489
 Q    170  58  56     3.109791110458   151.91884518    51.54378577
 Q    171 170  58     1.680581803645    22.78463837   253.81318978
 Q     87  86  28     4.190422429256   150.03079243   262.63280494
 Q    173  87  86     2.919122294775    69.58932088   212.50905730
 Q    174 173  87     1.622305397489    27.18909284   310.39755160
 Q     86  28  26     5.463531281918   114.98052522   104.98367650
 Q    176  86  28     3.059722804469   113.26761971     2.99588252
 Q    176  86  28     1.624944724718   133.01262787    16.27628871
 Q    154 153 152     5.236314840703    97.76551094   106.28278954
 Q    179 154 153     2.972401650712    82.06615462   166.98445609
 Q    180 179 154     1.571316086932    23.40307537   178.16370970
 Q    151 150 149     4.003767357821   106.14737059   103.31349170
 Q    182 151 150     3.002524478195   150.37198492   189.98937269
 Q    183 182 151     1.603597145972    22.21622257   175.68494406
 Q     37  35  22    10.779144300790   119.60989882   150.92940350
 Q    185  37  35     2.969095942609   129.35590577    53.53789904
 Q    186 185  37     1.608377873968    23.40786982   341.58471718
 Q    117 116  71     6.751428448976    90.03824710   286.59675033
 Q    188 117 116     2.825630339717    39.20582004   119.44776614
 Q    189 188 117     1.562998871261    25.90144400   136.53985500
 Q    176  86  28     7.176308081680    90.85325663   188.21940713
 Q    191 176  86     2.865537740443   102.52580784   359.01589305
 Q    192 191 176     1.561970394466    25.84591001    97.37465441
 Q    126 125 114    10.139943618723   121.89581025    76.50969602
 Q    194 126 125     2.834967120916    86.02516214   218.99248029
 Q    194 126 125     1.572111316178   111.64975596   219.76301041
 Q     33  32   3     5.854522836622   124.19200963   121.66649323
 Q    197  33  32     2.936989474324   118.74375408   185.18722032
 Q    198 197  33     1.549229709639    23.67663545    91.30658136
 Q    190 189 188     6.376250735742   107.81660957   155.79524832
 Q    200 190 189     3.017058887603    27.38175013    75.32011812
 Q    201 200 190     1.611594078411    20.99297551   167.30944728
 Q     81  80  19     8.034936857663   143.49601014   310.58771751
 Q    203  81  80     2.958251434364    60.54173085    68.01811796
 Q    204 203  81     1.591526407593    26.23505242    96.19075949
 Q     86  28  26     3.966894807967   133.88437265    49.92922718
 Q    206  86  28     2.563767146909   145.65782069   181.53077390
 Q    206  86  28     1.445239024290   166.76608404   120.81329769
 Q    170  58  56     3.290132051124    50.03397008   116.31202157
 Q    209 170  58     2.807881229791   114.94605080    76.80191275
 Q    209 170  58     1.544265882005    91.34112376    62.62130672
 Q    153 152  47     4.380986784178   121.72020816    59.93576301
 Q    212 153 152     2.826514869505   161.13987811    96.11383021
 Q    212 153 152     1.587932271387   137.08055326    68.61189802
 Q    126 125 114     5.795208071664    98.83230155     8.15037745
 Q    215 126 125     3.077469921617   136.79986156    52.26581480
 Q    215 126 125     1.649807757657   132.57873007    20.24851616
 Q     93  92  36     4.279843804706   148.75594153   209.56349209
 Q    218  93  92     2.691450365694    81.85150712   126.07040711
 Q    218  93  92     1.514730726346    60.83060995   148.48474846
 Q    146 110  34     4.864530943771   150.96707899   149.47201556
 Q    221 146 110     3.104964380770    65.21517238   191.61867890
 Q    221 146 110     1.640256158789    47.33345227   205.03251543
 Q    159 158  45     4.978630454428   114.81121446    76.08710324
 Q    224 159 158     2.827083349657   114.94854597   341.11323820
 Q    225 224 159     1.572111316178    26.31584597   210.80569143
 Q    146 110  34     6.042545214857    88.46332428   119.93524524
 Q    227 146 110     2.852547702105    81.41524884   348.34738702
 Q    228 227 146     1.570861489472    25.37884676   297.81768341
 Q    202 201 200     3.886041570178   115.98585016   214.22241955
 Q    230 202 201     2.633779317431   156.22218790   127.42881489
 Q    231 230 202     1.488331795474    29.25361935   224.21787378
 Q    187 186 185     4.321940417175   109.60066831   239.45630649
 Q    233 187 186     3.002405540428   120.50095602   123.20887649
 Q    233 187 186     1.629991489779   142.23992176   111.22190904
 Q    203  81  80     4.739069952926   120.71125176   335.86174599
 Q    236 203  81     2.955775732864   151.09575355   128.65562570
 Q    236 203  81     1.620873967464   132.85111972   101.19730072
 Q     44  16  15     3.726451773384   119.98895989   308.84673546
 Q    239  44  16     2.965906956170   163.77531755   229.74666069
 Q    240 239  44     1.601145672284    22.88942187   237.20508012
 Q     61  59  48     5.197743173831   119.94560341   186.08804768
 Q    242  61  59     2.896956943133    91.66207602   110.04025565
 Q    242  61  59     1.574948142831   114.30986819   103.43482108
 Q     81  80  19     4.285222249708    96.90312430   226.58462985
 Q    245  81  80     3.005852824971    96.69314474   174.29551691
 Q    245  81  80     1.620323080738    95.10465266   150.41091553
 Q    151 150 149     3.813221984351   142.70026919   200.16590043
 Q    248 151 150     2.934252439790   113.87799109   213.91294122
 Q    248 151 150     1.590291839481   137.71552055   222.46278447
 Q     61  59  48     3.594157763509    92.39718309   139.29777933
 Q    251  61  59     3.055635152658   162.67705170   206.69086945
 Q    252 251  61     1.639385072080    21.94765926   250.40318973
 Q    191 176  86     6.346019993625   146.06488077   272.57365863
 Q    254 191 176     2.944275793913    48.32494351   310.51985544
 Q    255 254 191     1.594216692214    25.32320673   132.46888298
 Q    132 131  91     6.612799532093   132.64305741   329.51257305
 Q    257 132 131     2.846971358395    71.78183088   325.64944811
 Q    258 257 132     1.569610667573    27.52549136    79.75018719
 Q    259 258 257     5.966299660860    88.56002649    85.01636835
 Q    260 259 258     2.785151179299   114.06139463   290.17834646
 Q    260 259 258     1.543803319203   115.25387434   261.23625070
 Q    181 180 179     3.890954828723   121.11789347   212.81461231
 Q    263 181 180     3.146550067573   150.90853008    25.86765718
 Q    263 181 180     1.671312937319   160.38955143    70.13235615
 Q    162 161  55     4.479328635999   164.49625470   301.03428952
 Q    266 162 161     2.872072896523    71.42128541   112.30564961
 Q    267 266 162     1.580154597173    25.10532136    58.38695065
 Q     83  26   6     3.510112246667   107.27982305   150.54747305
 Q    269  83  26     2.742187316410   149.47822592    60.80844906
 Q    270 269  83     1.544843890740    28.68322078   151.26272203
 Q     91  89  66     4.259394079088   135.30306094   193.83824598
 Q    272  91  89     2.797433026345    78.33557608   217.29036741
 Q    273 272  91     1.550612127859    27.87988112   310.86085130
 Q    213 212 153     7.086976911258    87.96079773    92.46624637
 Q    275 213 212     2.956802494799    88.81942368    41.29252715
 Q    275 213 212     1.608488884624    64.07466825    37.87774260
 Q     88  86  28     4.578678125213   129.75761733   331.58473423
 Q    278  88  86     3.052010089108    67.95100603   143.88290345
 Q    279 278  88     1.650673344158    23.30987167    21.02359437
 Q    216 215 126     7.667492472141   169.23957615   249.44885178
 Q    281 216 217     2.912263560430    89.37782201   142.99876771
 Q    281 216 217     1.575401561048    66.32065766   133.23765753
 Q     55  53  18     3.918847335084   127.90044912   274.54443542
 Q    284  55  53     3.101166680100    91.17017796   127.89952621
 Q    285 284  55     1.633820976657    22.64019164   342.50238660
 Q    232 231 230     3.947944996236   115.87227366   129.96458225
 Q    287 232 231     2.930599084018   126.13657771    16.52204942
 Q    288 287 232     1.582638585926    22.49188323   191.71146938
 Q    115 114 113     3.477198787406   113.71985779   105.07523626
 Q    290 115 114     2.735668223610   139.43249857   162.33725111
 Q    291 290 115     1.526940813487    27.97032014   166.30275936
 Q    130 129 128     3.897694720296    99.74409232   244.08040161
 Q    293 130 129     2.945912732202   166.76810422   148.72664499
 Q    294 293 130     1.579815568828    23.88954227   295.99970275
 Q     95  32   3     3.992334379170   138.34858583   264.81786280
 Q    296  95  32     3.097364323046   139.35505084   327.78746793
 Q    297 296  95     1.623075644610    21.73407588   190.06784240
 Q     37  35  22     4.352979124708   127.00727702   242.58189795
 Q    299  37  35     2.917347919559    91.37124981   145.31878932
 Q    300 299  37     1.578571841939    26.34092360     2.65636286
 Q    280 279 278     3.619454578166   104.96402298   100.17734362
 Q    302 280 279     2.918816444969   104.75788645   293.89956759
 Q    303 302 280     1.583428128797    25.21490250   148.19347733
 Q    250 248 151     4.224541839118   106.58518057   112.07106034
 Q    305 250 248     2.727104633120   127.72527913   297.00418018
 Q    306 305 250     1.527525377964    26.88918441   205.60344266
 Q    108 107  24     4.420868792330   123.71166141   144.76573251
 Q    308 108 107     2.739060088232    93.83681019   183.71589899
 Q    308 108 107     1.538705950789    73.22413577   203.30499883
 Q    235 233 187     6.473629165501   109.44345911   199.92995464
 Q    311 235 233     2.854112130758    23.74900052   275.50603044
 Q    312 311 235     1.566308258186    25.70091718   140.86411880
 Q    101  17  16     3.933718121150   164.62184204   264.79310965
 Q    314 101  17     2.976723574697   138.84290843   107.12217658
 Q    315 314 101     1.588831567662    23.72173419   181.63167564
 Q    133 131  91     6.439558943089    89.93221267    96.67358976
 Q    317 133 131     3.006506174405    48.08100963    13.91378385
 Q    318 317 133     1.624395218523    23.13618474   177.76043763
 Q    245  81  80     6.689523749041   135.03053768   256.47048586
 Q    320 245  81     2.919122294775    26.82086144    90.67399442
 Q    321 320 245     1.598690439447    24.37964371   123.23849660
 Q    111 110  34     4.570090802967   143.25242283    28.25563468
 Q    323 111 110     2.788802997930    68.34182896     2.03984705
 Q    323 111 110     1.529394482827    51.79555553    25.50119718
 Q    291 290 115     5.934281677043   127.33563735   208.49637941
 Q    326 291 290     2.961328077014    83.30634715    40.46991746
 Q    326 291 290     1.568927980770    99.87874988    22.86855522
 Q    198 197  33     5.212425124371   136.22468449   310.57893886
 Q    329 198 197     2.953418871415    93.15020915   118.19652449
 Q    329 198 197     1.603263074829   113.96699286   105.04977138
 Q    156 155  88     6.858560481944   131.82614732   239.49437510
 Q    332 156 155     2.959458342103   109.93551080   138.17598657
 Q    333 332 156     1.617455445239    25.59513572   329.35821179
 Q    193 192 191     4.363139886447   131.17379675   143.35289842
 Q    335 193 192     3.070557839645   160.66854746   194.45395315
 Q    336 335 193     1.659949892895    23.53195342   204.23527207
 Q    199 198 197     3.711231610026   119.41741393   157.28834962
 Q    338 199 198     2.833707191463   168.93640820   145.38017370
 Q    338 199 198     1.571316086932   162.44041579    10.00690859
 Q    197  33  32     4.443428913714    65.46471391    70.57550513
 Q    341 197  33     2.923278675206    64.30157852   282.04307043
 Q    341 197  33     1.603151702311    44.93996569   259.67986678
 Q    291 290 115     5.101035592046   132.39625565   330.78789917
 Q    344 291 290     2.885160687295   131.49566916   191.75683766
 Q    345 344 291     1.597349630903    25.52314331    75.97517284
 Q    135 134 122     4.033049247146   170.92959406     7.05424946
 Q    347 135 136     2.977083451816    87.31676121   170.50052516
 Q    348 347 135     1.596902444547    23.81853026    64.16532385
 Q    153 152  47     4.331761802466   136.11861878   316.31695239
 Q    350 153 152     2.832005397563    87.65932991   176.58986628
 Q    351 350 153     1.543224920726    27.26196561   350.89617078
 Q    272  91  89     4.717734504407   146.65625307   118.54424034
 Q    353 272  91     2.949002247632   114.10925035   231.90764724
 Q    353 272  91     1.617345050027    90.60335753   238.12968613
 Q    292 291 290     3.470928465962   134.54136101   139.21394597
 Q    356 292 291     2.822532302544   138.90905803   161.00903139
 Q    357 356 292     1.551533055707    25.78656286   182.47031628
 Q    164  58  56     5.420649028588    91.56519284   232.55509373
 Q    359 164  58     2.622160995020    62.26907939    82.56576374
 Q    359 164  58     1.474713023095    68.47580307   114.82177697
 Q    343 341 197     3.706176450497    98.90668410   271.44239658
 Q    362 343 341     3.115814007884   139.88000048    88.11395019
 Q    362 343 341     1.664783300852   155.54768162    56.75961710
 Q     94  92  36     5.377889660878    95.59954038   173.43445726
 Q    365  94  92     2.982536264543   135.33232332   174.94100074
 Q    366 365  94     1.586244716688    23.37421563   286.67741536
 Q    181 180 179     3.888705602298    96.03512531    82.34603354
 Q    368 181 180     2.894367125633   125.28438126   288.73996559
 Q    368 181 180     1.584217278175   149.21178599   283.02326896
 Q    346 345 344     6.192220501115    89.58834747   124.28879485
 Q    371 346 345     2.856550928637    48.81931490   117.52105305
 Q    371 346 345     1.567903393219    73.88128791   114.68754449
 Q    354 353 272     4.448288479410   121.24870743   207.26429414
 Q    374 354 353     2.729395245654    83.76920156   206.37281287
 Q    374 354 353     1.512843504649    57.48647857   199.51091291
 Q    322 321 320     3.793551671488   102.37293610   248.28432590
 Q    377 322 321     3.050078862911   144.92484047   161.41136225
 Q    378 377 322     1.664783300852    24.20486798   160.10296021
 Q    288 287 232     5.018317099172    96.65820472    19.10519406
 Q    380 288 287     2.976123682796    67.97344999   167.74815586
 Q    381 380 288     1.606378370348    23.23224192    42.11155764
 Q    210 209 170     4.338722313016   110.63766889   107.13046195
 Q    383 210 209     2.887511426469    93.29758314   143.67430946
 Q    383 210 209     1.571770552910    69.13352315   144.58575670
 Q    330 329 198     4.068620302290   174.25215010     7.69771197
 Q    386 330 331     2.883117700940    79.49132877   153.43591995
 Q    386 330 331     1.567903393219    60.61215940   136.01276343
 Q    366 365  94     6.448508725010    83.80170143   162.39962314
 Q    389 366 365     2.952693304797    38.61668439   233.43838089
 Q    390 389 366     1.577553517884    23.01008190   112.61133061
 Q    329 198 197     4.672288154979   105.90045959   314.37424370
 Q    392 329 198     3.091189957875    98.30516990   157.18992950
 Q    392 329 198     1.612590906567   118.89801733   157.14617957
 Q    313 312 311     4.067479120483    94.19806959   200.38971619
 Q    395 313 312     2.986664178788   148.90703357   159.38158512
 Q    395 313 312     1.591526407593   164.30775233   195.20860685
 Q    324 323 111     4.312303695050   109.67785801   204.89917935
 Q    398 324 323     3.097133727132    70.12149478   197.42684895
 Q    399 398 324     1.640582697064    20.40178467   318.66700999
 Q    144 143 112     4.535421459316   163.48250477   340.89821236
 Q    401 144 143     2.762945050818    75.04587926   320.32501117
 Q    402 401 144     1.526122047050    25.96292630   329.39137387
 Q    244 242  61     3.316240544145   118.61263070   154.90780570
 Q    404 244 242     3.052419586070   147.15248856   239.43236194
 Q    405 404 244     1.620873967464    23.00294106   148.55923927
 Q    316 315 314     6.567688737467   104.71212245   145.27373684
 Q    407 316 315     2.936503076859    22.67790716   271.80543146
 Q    407 316 315     1.586244716688    43.66676122   251.85844504
 Q    126 125 114     4.817912276541   134.46038698   198.25341857
 Q    410 126 125     3.034114056154    64.61454738   162.98288094
 Q    411 410 126     1.645906985138    24.84484730   159.15220596
 Q    322 321 320     3.238331217074   120.45437559   126.96171866
 Q    413 322 321     2.787970548077   146.71281715    19.56201131
 Q    413 322 321     1.539518024706   170.36977520   344.78186096
 Q    169 168 167     3.688307807430    95.32388726   113.04364268
 Q    416 169 168     2.935955783391   149.38631713   333.65271767
 Q    416 169 168     1.597796692101   158.14976140   280.92500767
 Q    200 190 189     5.562700255182    72.36884543   226.93033124
 Q    419 200 190     2.878407126264    47.61547939   356.35309274
 Q    419 200 190     1.537196675339    33.56285984    30.68657318
 Q    214 212 153     4.541676754781   109.14123997   263.57998003
 Q    422 214 212     2.893071347502    92.68871769    92.88549217
 Q    422 214 212     1.575288218729   117.28128870    88.04362161
 Q    213 212 153     4.866659375701   127.47114475   150.00680443
 Q    425 213 212     2.650471428822    62.26851262   323.88352480
 Q    425 213 212     1.470954859748    47.11904665   354.35645425
 Q    392 329 198     4.273163459886    74.22545776   356.27239356
 Q    428 392 329     2.987321724924    73.39893768   306.37170256
 Q    428 392 329     1.601480185120    63.36522538   330.35797831
 Q    423 422 214     4.356751204380   124.62258020   279.78126553
 Q    431 423 422     2.633033482807    63.03345506    90.56016799
 Q    431 423 422     1.483284551595    54.72745365   122.65066510
 Q    174 173  87     4.530458298713   112.90220713   152.47866722
 Q    434 174 173     2.842389336814    84.52588358   194.28744906
 Q    434 174 173     1.560712446879    59.24209410   194.82038399
 Q    314 101  17     5.134563607988   101.31580111   259.93613944
 Q    437 314 101     2.869896164660    90.77481512   344.85777282
 Q    438 437 314     1.586694906768    25.49302823    96.65868320
 Q    142 141 140     3.813362456074    92.72048721   136.70176479
 Q    440 142 141     3.056102589582   163.62597127   330.21085428
 Q    440 142 141     1.637205327635   142.44556445   340.88362523
 Q    161  55  53     4.154433003526    57.57003428    60.40620750
 Q    443 161  55     2.847786561497   145.36800600    66.36251101
 Q    443 161  55     1.540793276122   139.23370464   108.73132534
 Q    141 140 113     4.134701780073   131.40568079   293.98038348
 Q    446 141 140     2.779953500722    85.22743828   264.08570909
 Q    446 141 140     1.505270957153    67.72262787   244.09011745
 Q    385 383 210     4.132628424963   109.93587861   286.61300599
 Q    449 385 383     2.865537740443   121.11202061   209.31811794
 Q    449 385 383     1.546922933926   145.70757270   216.70967735
 Q    295 294 293     5.311374416354    91.03394275   130.16460005
 Q    452 295 294     2.956319357133    88.21322463   197.82928501
 Q    452 295 294     1.582187241675   104.49735001   179.63459671
 Q    366 365  94     4.433210514261   156.34127282    93.88624414
 Q    455 366 365     2.889860253448    64.76297616   329.49303174
 Q    455 366 365     1.570406760417    55.83572519   355.84570107
 Q    439 438 437     3.744281444908   124.45377162   219.28180180
 Q    458 439 438     2.874993343956   132.14189161   151.31820552
 Q    459 458 439     1.598802122736    28.18887430   176.67667416
 Q    399 398 324     6.665083094806   116.23713894   138.49477781
 Q    461 399 398     3.058205171591    70.64079942    28.48118397
 Q    461 399 398     1.645038890676    72.84920332    51.92497124
 Q    220 218  93     5.949997118884   102.43374348   115.01836112
 Q    464 220 218     2.642239921675    27.65440609   225.78496326
 Q    464 220 218     1.481357268596    57.51536428   224.97457018
 Q     61  59  48     5.441656635232   119.33770159    49.42584238
 Q    467  61  59     2.784766498764   126.11933520    19.34916607
 Q    467  61  59     1.537196675339   135.78602855   344.38029050
 Q    297 296  95     4.240782916823   157.82564057   284.83202259
 Q    470 297 296     2.884356047231    88.25674794   116.89140335
 Q    471 470 297     1.529861402234    26.14923636    17.48784501
 Q    365  94  92     3.842515422900   115.32097537   319.03698418
 Q    473 365  94     3.007931171486    70.53363454     1.43073708
 Q    473 365  94     1.626262782032    65.74674145    27.92168198
 Q    470 297 296     4.708832002719    99.63888094   321.34419040
 Q    476 470 297     3.050956844544    58.63384798   288.61029921
 Q    476 470 297     1.663495765238    44.70137097   263.43174457
 Q    217 215 126     4.219720797759   116.25871646   248.23041111
 Q    479 217 215     2.734689019318   100.29124648   275.75877602
 Q    480 479 217     1.515909046809    28.68479731   175.32138050
 Q    401 144 143     4.458872784503   115.86064550   185.65571575
 Q    482 401 144     3.208363206135    90.43623027   222.11089589
 Q    483 482 401     1.708504731502    20.36856187   333.88425707
 Q    200 190 189     4.710613849031   145.76202478   287.48516288
 Q    485 200 190     2.865039212648    57.53435539   297.92190331
 Q    486 485 200     1.558422667994    25.08300470   285.82681903
 Q    205 204 203     3.900350793046    82.03068252   246.97810192
 Q    488 205 204     2.829419234736   141.36592267   180.46000447
 Q    488 205 204     1.535337068821   164.89863877   184.93710925
 Q    460 459 458     4.130208195186    90.03098516   229.52033697
 Q    491 460 459     3.032348085423   141.33451142   199.13674167
 Q    491 460 459     1.615688216691   151.21752012   158.59191401
 Q    114 113  66     4.498580283663   138.17800075   254.99562042
 Q    494 114 113     3.050254479455    65.38948257    84.89901247
 Q    495 494 114     1.601368688605    21.28708124    17.93431198
 Q    334 333 332     3.944325186190    88.68175701   222.75709705
 Q    497 334 333     2.764495597665   136.87215130   292.47742058
 Q    498 497 334     1.510599366584    25.64685649   191.80705286
 Q    355 353 272     3.976919557130   114.09067588    39.05375219
 Q    500 355 353     3.062347699407   135.35255297   287.52750787
 Q    501 500 355     1.655533835652    22.72320714   126.25461352
 Q    317 133 131     5.085224585608    62.76754057   223.80906232
 Q    503 317 133     2.839058030099    92.87532022   358.87227583
 Q    503 317 133     1.557964308376   112.04499784   337.72347512
 Q    278  88  86     4.325037798224   104.19439712   306.76634887
 Q    506 278  88     2.926819158935    72.77321372   180.54260770
 Q    506 278  88     1.600811089546    57.63706455   158.74280724
 Q    395 313 312     3.821080448198    93.09914987   268.40463585
 Q    509 395 313     2.948275594090   125.64654567   293.89846414
 Q    510 509 395     1.591638593574    23.25504500   165.40305172
 Q    250 248 151     3.815796477627   109.50248709   209.60605383
 Q    512 250 248     3.046505797520   154.54601540   305.75510395
 Q    513 512 250     1.626262782032    22.52919496   173.63554589
 Q    195 194 126     4.036456791462    74.84940006    40.29750098
 Q    515 195 194     3.018715507111    91.31323563   170.99321687
 Q    516 515 195     1.641561922158    23.42363224    55.98850204
 Q    186 185  37     4.432968849973   149.94971540    27.29142862
 Q    518 186 185     2.871699859670    94.54689309   335.60320309
 Q    519 518 186     1.563569954941    25.04874549   209.66861901
 Q    149  94  92     3.950115290044    23.44514807    71.34948993
 Q    521 149  94     2.890107387348    68.09606519   344.79255544
 Q    521 149  94     1.563455754893    60.52670179     9.90377449
 Q    119  83  26     3.680456932447   149.07337880   342.90391828
 Q    524 119  83     2.928100002615   102.06143793   266.88227256
 Q    525 524 119     1.582300089807    22.97417093   141.91465377
 Q    468 467  61     3.910454812711   166.23125681   306.02007182
 Q    527 468 469     2.721008779254   109.90003198   179.90072387
 Q    527 468 469     1.498136931418    92.33715842   155.22779984
 Q    274 273 272     4.261280055669   128.55352388   223.53343319
 Q    530 274 273     3.267969793921   137.38727586   133.97186918
 Q    530 274 273     1.700438537006   156.11310905   140.81759872
 Q    200 190 189     3.720889472555   104.27949608    19.99379479
 Q    533 200 190     2.748496062838   131.33678349   165.85891624
 Q    534 533 200     1.514730726346    26.86506038   117.63923792
 Q    270 269  83     4.522174259611   153.07454036   151.05034366
 Q    536 270 269     3.091478754269    69.98691201   122.98259060
 Q    536 270 269     1.631962062519    75.12853034   143.91907966
 Q    490 488 205     4.011608629604    86.30005622    84.05320322
 Q    539 490 488     2.823860448945   127.54034097   241.44262020
 Q    539 490 488     1.563912505050   149.41988508   220.58151495
 Q    217 215 126     3.705501908164   112.80383291   320.69404376
 Q    542 217 215     2.973602815253   156.30828958    88.89949942
 Q    543 542 217     1.599695308349    23.24796984   197.48311443
 Q    499 498 497     3.752569795123   117.46462124   100.27460387
 Q    545 499 498     2.903421380270   139.73499378   305.13282815
 Q    546 545 499     1.579815568828    23.94593712   145.74195594
 Q    309 308 108     4.894098828558   144.03829506   195.58606130
 Q    548 309 308     2.748561026050    68.17040364    72.42685580
 Q    549 548 309     1.525888033087    26.91740194   339.87568170
 Q    505 503 317     4.050058299218   130.37075493   171.71336945
 Q    551 505 503     2.834337226198   129.17089189   193.53275906
 Q    551 505 503     1.545999259902   151.81048840   175.32480683
 Q    244 242  61     3.510061378055   109.49420386   229.54849904
 Q    554 244 242     2.865039212648   146.34538169   231.74594582
 Q    555 554 244     1.557391169149    24.00676504   158.53046058
 Q    361 359 164     3.971213497175   116.32655719    81.61912944
 Q    557 361 359     2.758805998748   148.06139349    66.65357202
 Q    558 557 361     1.541025026635    26.78211619   154.71742893
 Q    502 501 500     4.300279325505   116.78495396   118.17584634
 Q    560 502 501     2.709237294104   140.18083284   324.72005699
 Q    560 502 501     1.531727656545   158.87929958   277.87760880
 Q    523 521 149     3.583261602023   118.30632531    91.78703126
 Q    563 523 521     2.918938788738   152.66682152   100.84155315
 Q    564 563 523     1.572111316178    22.72098282   200.46533153
 Q    240 239  44     4.264840180378   149.10429057   357.37496297
 Q    566 240 239     2.964943569257    65.03348619    96.05466027
 Q    567 566 240     1.623515621751    24.31341994   289.32645229
 Q    300 299  37     3.728319993284    93.87243331    79.06554309
 Q    569 300 299     3.136546920770   156.59377183    31.87670394
 Q    570 569 300     1.663495765238    21.82085087    63.64061413
 Q    494 114 113     4.762334819565   173.31732246   136.44999441
 Q    572 494 496     2.722320867661    66.71222722   141.90574718
 Q    572 494 496     1.520378336031    47.46550047   168.79990116
 Q    397 395 313     3.766437993810   110.69115241   156.58703725
 Q    575 397 395     2.800750091345   149.72489976   266.00475027
 Q    576 575 397     1.532543428170    27.78256526   192.51437371
 Q    123 122  88     3.740321336508   136.40235330   242.41748906
 Q    578 123 122     3.028872005960    92.35937220   272.47654984
 Q    579 578 123     1.635786936161    22.75916815   316.95188028
 Q    568 567 566     3.508280511974   110.34778393   251.61213286
 Q    581 568 567     2.889056922274   152.79126620    38.82517480
 Q    582 581 568     1.534057281703    27.29451179   171.10540546
 Q    245  81  80     3.875966042768    60.22519542   297.50409928
 Q    584 245  81     2.898990176666    84.80139371   143.01322061
 Q    585 584 245     1.529277730700    24.45403897    71.02464557
 Q    482 401 144     5.015078246409    86.36962571    34.30055015
 Q    587 482 401     2.846030449280    75.94576169   124.36778985
 Q    588 587 482     1.566764176769    28.29225456     7.05849460
 Q    414 413 322     3.749380473185   119.53792076   343.33039351
 Q    590 414 413     2.942819973250    84.27157401    98.42649236
 Q    591 590 414     1.591302011906    24.49763660    47.11021318
 Q    591 590 414     4.049132375072    96.48384964   255.07488639
 Q    593 591 590     2.998001525886   159.46738885   340.09714794
 Q    593 591 590     1.620653635244   134.99163239   340.62658408
 Q    454 452 295     4.202548689089   103.74479769   294.81526523
 Q    596 454 452     3.079441952527   134.65562839   105.99385641
 Q    597 596 454     1.660380098913    22.45908093   179.62190892
 Q    485 200 190     3.816311167871   102.19261359    74.87560668
 Q    599 485 200     3.232757540611    66.45634460   171.56511878
 Q    599 485 200     1.702327563921    60.42162532   192.48810736
 Q    156 155  88     3.990366037059   160.08953003   319.49582928
 Q    602 156 155     2.868651576300    80.47202562    59.55649786
 Q    603 602 156     1.561513076232    25.47622165    64.33799897
 Q     62  29   8     3.828316509506   120.17240645    32.54511824
 Q    605  62  29     2.983793190809   133.89225633   233.55510459
 Q    606 605  62     1.583879119444    24.00971653   183.86005714
 Q    461 399 398     3.780585933499    92.78950769   244.47822441
 Q    608 461 399     3.025037802555    79.03772640   226.99079951
 Q    608 461 399     1.639385072080    76.26089962   203.84656464
 Q    422 214 212     4.078745243638    92.29030085   317.34755710
 Q    611 422 214     2.947185277847    93.07888744   303.37509302
 Q    611 422 214     1.585794398803    99.66551837   281.43433739
 Q    145 143 112     3.674047519485    91.81303061    27.31640514
 Q    614 145 143     2.937658139341   119.50242986   320.61044383
 Q    614 145 143     1.616019719253   136.78994602   296.40818461
 Q    304 303 302     3.776616614873    92.77251327   226.52791901
 Q    617 304 303     2.798709285834   148.69885810   203.53304412
 Q    618 617 304     1.524483194950    26.97293526   176.78822562
 Q    511 510 509     4.067698603387    96.31757508   226.02174274
 Q    620 511 510     2.891095711695   156.38115876    40.73551632
 Q    620 511 510     1.573019657329   159.59036701   107.62858512
 Q    608 461 399     4.141734801672    83.68890714   344.90512639
 Q    623 608 461     3.063105583616    74.44294565   107.24627894
 Q    623 608 461     1.644604671613    52.71033438   107.38816127

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
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 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4

-------------------------------------
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 final042.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   2932
Number of shells                            ...   1172
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2605
   # of shells in Aux-J                     ...    915
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  3.7 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    267847
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    317280
          la=0 lb=0:  70602 shell pairs
          la=1 lb=0:  77280 shell pairs
          la=1 lb=1:  21096 shell pairs
          la=2 lb=0:  39801 shell pairs
          la=2 lb=1:  22731 shell pairs
          la=2 lb=2:   5921 shell pairs
          la=3 lb=0:  15665 shell pairs
          la=3 lb=1:   9124 shell pairs
          la=3 lb=2:   4663 shell pairs
          la=3 lb=3:    964 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5762.135043701581 Eh

SHARK setup successfully completed in   9.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 378.8 MB


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

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


General Settings:
 Integral files         IntName         .... final042.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5762.1350437016 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.586e-06
Time for diagonalization                   ...    1.152 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.284 sec
Total time needed                          ...    2.476 sec

Time for model grid setup =    2.073 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.7 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.965302210
     EX              =   -312.251813106
     EC              =    -12.285798727
     EX+EC           =   -324.537611834
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.0 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                  ...   463901
Total number of batches                      ...     7442
Average number of points per batch           ...       62
Average number of grid points per atom       ...      742
Time for grid setup =    7.166 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                  ...    58945
Total number of batches                      ...     1163
Average number of points per batch           ...       50
Average number of grid points per atom       ...       94
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                  ...   128467
Total number of batches                      ...     2195
Average number of points per batch           ...       58
Average number of grid points per atom       ...      206
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                  ...   274448
Total number of batches                      ...     4473
Average number of points per batch           ...       61
Average number of grid points per atom       ...      439
UseSFitting                                  ... on

Time for X-Grid setup             =   13.748 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.203 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2842.1139073672   0.000000000000 1.84708249  0.00167195  0.3982905 0.7000
  1  -2843.7524065138  -1.638499146651 1.33625634  0.00120252  0.1575787 0.7000
                               ***Turning on DIIS***
  2  -2844.2705781956  -0.518171681750 0.39497123  0.00074228  0.0336691 0.0000
  3  -2845.2120838801  -0.941505684500 1.34101837  0.00113277  0.0932615 0.0000
  4  -2845.3878084267  -0.175724546606 0.35053326  0.00028937  0.0151158 0.0000
  5  -2845.3936419360  -0.005833509332 0.10396744  0.00008545  0.0054215 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  -2845.39402542  -0.0003834792  0.000280  0.000280  0.019446  0.000018
               *** Restarting incremental Fock matrix formation ***
  7  -2845.39405856  -0.0000331399  0.000104  0.000354  0.046945  0.000060
  8  -2845.39406121  -0.0000026590  0.000097  0.000203  0.007628  0.000013
  9  -2845.39406839  -0.0000071764  0.000031  0.000110  0.027103  0.000021
 10  -2845.39406852  -0.0000001324  0.000017  0.000015  0.002844  0.000003
 11  -2845.39406874  -0.0000002183  0.000004  0.000022  0.010818  0.000009
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.452089707 Eh
New exchange energy                            =    -63.452015068 Eh
Exchange energy change after final integration =      0.000074639 Eh
Total energy after final integration           =  -2845.393994105 Eh
Final COS-X integration done in                =    93.377 sec

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

Total Energy       :        -2845.39399410 Eh          -77427.10690 eV

Components:
Nuclear Repulsion  :         5762.13504370 Eh          156795.66588 eV
Electronic Energy  :        -8607.52903781 Eh         -234222.77277 eV
One Electron Energy:       -15514.23201636 Eh         -422163.71555 eV
Two Electron Energy:         6906.70297855 Eh          187940.94278 eV
Max COSX asymmetry :            0.00003055 Eh               0.00083 eV

Virial components:
Potential Energy   :        -5508.48896436 Eh         -149893.60516 eV
Kinetic Energy     :         2663.09497025 Eh           72466.49827 eV
Virial Ratio       :            2.06845382


DFT components:
N(Alpha)           :      180.000244463405 electrons
N(Beta)            :      180.000244463405 electrons
N(Total)           :      360.000488926810 electrons
E(X)               :     -252.753441456829 Eh       
E(C)               :      -14.583517528392 Eh       
E(XC)              :     -267.336958985221 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.6989e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.6613e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0205e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.4993e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.7989e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final042.orca.gbw) ****
             **** DENSITY final042.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final042.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final042.orca.gbw) ****
             **** DENSITY final042.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.214201      -522.8450 
   1   2.0000     -19.196384      -522.3602 
   2   2.0000     -19.193983      -522.2948 
   3   2.0000     -19.189243      -522.1658 
   4   2.0000     -19.188775      -522.1531 
   5   2.0000     -19.166297      -521.5415 
   6   2.0000     -19.165396      -521.5169 
   7   2.0000     -19.160098      -521.3728 
   8   2.0000     -19.159210      -521.3486 
   9   2.0000     -19.152984      -521.1792 
  10   2.0000     -19.150967      -521.1243 
  11   2.0000     -19.147714      -521.0358 
  12   2.0000     -19.147398      -521.0272 
  13   2.0000     -19.147215      -521.0222 
  14   2.0000     -19.146549      -521.0041 
  15   2.0000     -19.144570      -520.9502 
  16   2.0000     -19.142159      -520.8846 
  17   2.0000     -19.139803      -520.8205 
  18   2.0000     -19.138422      -520.7829 
  19   2.0000     -19.135047      -520.6911 
  20   2.0000     -19.132191      -520.6134 
  21   2.0000     -19.131835      -520.6037 
  22   2.0000     -19.129331      -520.5356 
  23   2.0000     -19.127967      -520.4985 
  24   2.0000     -19.126416      -520.4562 
  25   2.0000     -19.125999      -520.4449 
  26   2.0000     -19.125800      -520.4395 
  27   2.0000     -19.114634      -520.1356 
  28   2.0000     -19.112931      -520.0893 
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 947   0.0000       1.523248        41.4497 
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 1355   0.0000       2.435149        66.2638 
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 1360   0.0000       2.453336        66.7587 
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 1363   0.0000       2.463001        67.0217 
 1364   0.0000       2.464500        67.0624 
 1365   0.0000       2.468506        67.1715 
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 1367   0.0000       2.474629        67.3381 
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 1370   0.0000       2.483787        67.5873 
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 1376   0.0000       2.499690        68.0200 
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 1383   0.0000       2.523035        68.6553 
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 1386   0.0000       2.529419        68.8290 
 1387   0.0000       2.531429        68.8837 
 1388   0.0000       2.537079        69.0374 
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 1393   0.0000       2.554533        69.5124 
 1394   0.0000       2.559980        69.6606 
 1395   0.0000       2.560392        69.6718 
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 1397   0.0000       2.568553        69.8939 
 1398   0.0000       2.572793        70.0093 
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 1400   0.0000       2.577973        70.1502 
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 1407   0.0000       2.603908        70.8559 
 1408   0.0000       2.610203        71.0272 
 1409   0.0000       2.612666        71.0942 
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 1445   0.0000       2.767334        75.3030 
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 1447   0.0000       2.778672        75.6115 
 1448   0.0000       2.783781        75.7505 
 1449   0.0000       2.789647        75.9101 
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 1463   0.0000       2.905500        79.0627 
 1464   0.0000       2.911392        79.2230 
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 1467   0.0000       2.983473        81.1844 
 1468   0.0000       2.990850        81.3852 
 1469   0.0000       3.006170        81.8020 
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 1473   0.0000       3.074590        83.6638 
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 1477   0.0000       3.113362        84.7189 
 1478   0.0000       3.116331        84.7997 
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 1486   0.0000       3.205894        87.2368 
 1487   0.0000       3.210547        87.3634 
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 1505   0.0000       3.298675        89.7615 
 1506   0.0000       3.308228        90.0214 
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 1792   0.0000       4.065444       110.6264 
 1793   0.0000       4.066134       110.6451 
 1794   0.0000       4.067473       110.6816 
 1795   0.0000       4.069137       110.7268 
 1796   0.0000       4.072964       110.8310 
 1797   0.0000       4.074433       110.8710 
 1798   0.0000       4.074700       110.8782 
 1799   0.0000       4.077423       110.9523 
 1800   0.0000       4.078517       110.9821 
 1801   0.0000       4.079173       110.9999 
 1802   0.0000       4.082178       111.0817 
 1803   0.0000       4.083941       111.1297 
 1804   0.0000       4.087565       111.2283 
 1805   0.0000       4.087954       111.2389 
 1806   0.0000       4.089392       111.2780 
 1807   0.0000       4.091315       111.3303 
 1808   0.0000       4.092344       111.3583 
 1809   0.0000       4.094875       111.4272 
 1810   0.0000       4.095850       111.4537 
 1811   0.0000       4.097929       111.5103 
 1812   0.0000       4.099478       111.5525 
 1813   0.0000       4.104420       111.6869 
 1814   0.0000       4.105748       111.7231 
 1815   0.0000       4.107898       111.7816 
 1816   0.0000       4.108589       111.8004 
 1817   0.0000       4.111000       111.8660 
 1818   0.0000       4.113698       111.9394 
 1819   0.0000       4.115378       111.9851 
 1820   0.0000       4.116910       112.0268 
 1821   0.0000       4.118388       112.0670 
 1822   0.0000       4.120469       112.1237 
 1823   0.0000       4.121219       112.1441 
 1824   0.0000       4.126190       112.2793 
 1825   0.0000       4.127931       112.3267 
 1826   0.0000       4.129577       112.3715 
 1827   0.0000       4.132877       112.4613 
 1828   0.0000       4.134619       112.5087 
 1829   0.0000       4.137713       112.5929 
 1830   0.0000       4.139828       112.6504 
 1831   0.0000       4.144385       112.7745 
 1832   0.0000       4.148157       112.8771 
 1833   0.0000       4.149894       112.9244 
 1834   0.0000       4.152463       112.9943 
 1835   0.0000       4.153603       113.0253 
 1836   0.0000       4.154311       113.0445 
 1837   0.0000       4.155655       113.0811 
 1838   0.0000       4.157843       113.1407 
 1839   0.0000       4.161113       113.2296 
 1840   0.0000       4.165282       113.3431 
 1841   0.0000       4.165538       113.3500 
 1842   0.0000       4.168161       113.4214 
 1843   0.0000       4.171544       113.5135 
 1844   0.0000       4.174531       113.5948 
 1845   0.0000       4.177710       113.6813 
 1846   0.0000       4.179001       113.7164 
 1847   0.0000       4.180638       113.7609 
 1848   0.0000       4.182753       113.8185 
 1849   0.0000       4.185318       113.8883 
 1850   0.0000       4.187823       113.9565 
 1851   0.0000       4.191974       114.0694 
 1852   0.0000       4.194447       114.1367 
 1853   0.0000       4.197258       114.2132 
 1854   0.0000       4.198663       114.2514 
 1855   0.0000       4.201334       114.3241 
 1856   0.0000       4.204128       114.4001 
 1857   0.0000       4.204648       114.4143 
 1858   0.0000       4.210593       114.5761 
 1859   0.0000       4.215490       114.7093 
 1860   0.0000       4.216795       114.7448 
 1861   0.0000       4.218381       114.7880 
 1862   0.0000       4.220944       114.8577 
 1863   0.0000       4.222051       114.8879 
 1864   0.0000       4.223302       114.9219 
 1865   0.0000       4.227198       115.0279 
 1866   0.0000       4.231001       115.1314 
 1867   0.0000       4.232163       115.1630 
 1868   0.0000       4.237141       115.2985 
 1869   0.0000       4.239130       115.3526 
 1870   0.0000       4.242247       115.4374 
 1871   0.0000       4.244466       115.4978 
 1872   0.0000       4.248463       115.6066 
 1873   0.0000       4.250593       115.6645 
 1874   0.0000       4.256140       115.8154 
 1875   0.0000       4.260920       115.9455 
 1876   0.0000       4.261648       115.9653 
 1877   0.0000       4.267842       116.1339 
 1878   0.0000       4.269073       116.1674 
 1879   0.0000       4.271047       116.2211 
 1880   0.0000       4.274979       116.3281 
 1881   0.0000       4.275622       116.3456 
 1882   0.0000       4.279137       116.4412 
 1883   0.0000       4.280955       116.4907 
 1884   0.0000       4.283303       116.5546 
 1885   0.0000       4.287807       116.6772 
 1886   0.0000       4.290892       116.7611 
 1887   0.0000       4.291699       116.7831 
 1888   0.0000       4.299606       116.9982 
 1889   0.0000       4.302076       117.0654 
 1890   0.0000       4.303853       117.1138 
 1891   0.0000       4.305865       117.1685 
 1892   0.0000       4.308237       117.2331 
 1893   0.0000       4.313870       117.3864 
 1894   0.0000       4.316308       117.4527 
 1895   0.0000       4.322567       117.6230 
 1896   0.0000       4.326730       117.7363 
 1897   0.0000       4.329836       117.8208 
 1898   0.0000       4.332934       117.9051 
 1899   0.0000       4.336872       118.0123 
 1900   0.0000       4.338953       118.0689 
 1901   0.0000       4.341779       118.1458 
 1902   0.0000       4.343537       118.1936 
 1903   0.0000       4.345936       118.2589 
 1904   0.0000       4.349074       118.3443 
 1905   0.0000       4.350687       118.3882 
 1906   0.0000       4.355201       118.5111 
 1907   0.0000       4.360071       118.6436 
 1908   0.0000       4.360986       118.6685 
 1909   0.0000       4.365802       118.7995 
 1910   0.0000       4.371175       118.9457 
 1911   0.0000       4.377561       119.1195 
 1912   0.0000       4.378390       119.1421 
 1913   0.0000       4.383583       119.2834 
 1914   0.0000       4.384341       119.3040 
 1915   0.0000       4.389638       119.4481 
 1916   0.0000       4.391315       119.4937 
 1917   0.0000       4.397543       119.6632 
 1918   0.0000       4.400234       119.7365 
 1919   0.0000       4.405892       119.8904 
 1920   0.0000       4.407542       119.9353 
 1921   0.0000       4.413473       120.0967 
 1922   0.0000       4.416930       120.1908 
 1923   0.0000       4.420210       120.2800 
 1924   0.0000       4.422014       120.3291 
 1925   0.0000       4.430357       120.5561 
 1926   0.0000       4.434327       120.6642 
 1927   0.0000       4.436983       120.7365 
 1928   0.0000       4.441188       120.8509 
 1929   0.0000       4.449415       121.0747 
 1930   0.0000       4.452279       121.1527 
 1931   0.0000       4.453471       121.1851 
 1932   0.0000       4.461223       121.3960 
 1933   0.0000       4.462755       121.4377 
 1934   0.0000       4.467506       121.5670 
 1935   0.0000       4.472095       121.6919 
 1936   0.0000       4.475605       121.7874 
 1937   0.0000       4.479887       121.9039 
 1938   0.0000       4.482717       121.9809 
 1939   0.0000       4.484523       122.0301 
 1940   0.0000       4.491539       122.2210 
 1941   0.0000       4.491966       122.2326 
 1942   0.0000       4.500723       122.4709 
 1943   0.0000       4.506610       122.6311 
 1944   0.0000       4.511075       122.7526 
 1945   0.0000       4.515196       122.8647 
 1946   0.0000       4.521129       123.0262 
 1947   0.0000       4.529763       123.2611 
 1948   0.0000       4.537247       123.4648 
 1949   0.0000       4.543214       123.6271 
 1950   0.0000       4.549537       123.7992 
 1951   0.0000       4.554765       123.9414 
 1952   0.0000       4.558598       124.0458 
 1953   0.0000       4.560422       124.0954 
 1954   0.0000       4.574864       124.4884 
 1955   0.0000       4.583243       124.7164 
 1956   0.0000       4.585740       124.7843 
 1957   0.0000       4.589125       124.8764 
 1958   0.0000       4.594302       125.0173 
 1959   0.0000       4.602126       125.2302 
 1960   0.0000       4.604268       125.2885 
 1961   0.0000       4.607941       125.3885 
 1962   0.0000       4.619507       125.7032 
 1963   0.0000       4.621261       125.7509 
 1964   0.0000       4.630323       125.9975 
 1965   0.0000       4.634938       126.1231 
 1966   0.0000       4.637533       126.1937 
 1967   0.0000       4.639001       126.2336 
 1968   0.0000       4.641326       126.2969 
 1969   0.0000       4.646078       126.4262 
 1970   0.0000       4.647611       126.4679 
 1971   0.0000       4.649998       126.5329 
 1972   0.0000       4.661776       126.8534 
 1973   0.0000       4.665642       126.9586 
 1974   0.0000       4.669651       127.0677 
 1975   0.0000       4.673794       127.1804 
 1976   0.0000       4.676060       127.2421 
 1977   0.0000       4.682872       127.4274 
 1978   0.0000       4.684941       127.4837 
 1979   0.0000       4.687822       127.5621 
 1980   0.0000       4.695219       127.7634 
 1981   0.0000       4.695684       127.7761 
 1982   0.0000       4.699562       127.8816 
 1983   0.0000       4.702994       127.9750 
 1984   0.0000       4.706183       128.0617 
 1985   0.0000       4.707937       128.1095 
 1986   0.0000       4.714496       128.2880 
 1987   0.0000       4.716860       128.3523 
 1988   0.0000       4.718339       128.3925 
 1989   0.0000       4.722662       128.5102 
 1990   0.0000       4.725345       128.5832 
 1991   0.0000       4.728321       128.6642 
 1992   0.0000       4.729845       128.7056 
 1993   0.0000       4.731927       128.7623 
 1994   0.0000       4.736273       128.8805 
 1995   0.0000       4.737187       128.9054 
 1996   0.0000       4.740526       128.9963 
 1997   0.0000       4.743810       129.0856 
 1998   0.0000       4.749917       129.2518 
 1999   0.0000       4.750792       129.2756 
 2000   0.0000       4.754035       129.3639 
 2001   0.0000       4.756117       129.4205 
 2002   0.0000       4.757112       129.4476 
 2003   0.0000       4.759400       129.5098 
 2004   0.0000       4.763086       129.6102 
 2005   0.0000       4.764289       129.6429 
 2006   0.0000       4.766195       129.6948 
 2007   0.0000       4.768781       129.7651 
 2008   0.0000       4.769995       129.7982 
 2009   0.0000       4.773287       129.8878 
 2010   0.0000       4.775625       129.9514 
 2011   0.0000       4.778166       130.0205 
 2012   0.0000       4.779255       130.0501 
 2013   0.0000       4.780148       130.0744 
 2014   0.0000       4.781837       130.1204 
 2015   0.0000       4.782856       130.1481 
 2016   0.0000       4.784598       130.1955 
 2017   0.0000       4.788974       130.3146 
 2018   0.0000       4.791816       130.3919 
 2019   0.0000       4.792855       130.4202 
 2020   0.0000       4.794505       130.4651 
 2021   0.0000       4.797364       130.5429 
 2022   0.0000       4.798560       130.5755 
 2023   0.0000       4.804539       130.7382 
 2024   0.0000       4.805707       130.7699 
 2025   0.0000       4.808648       130.8500 
 2026   0.0000       4.809249       130.8663 
 2027   0.0000       4.812511       130.9551 
 2028   0.0000       4.813427       130.9800 
 2029   0.0000       4.815200       131.0282 
 2030   0.0000       4.820219       131.1648 
 2031   0.0000       4.825332       131.3040 
 2032   0.0000       4.830835       131.4537 
 2033   0.0000       4.832905       131.5100 
 2034   0.0000       4.837754       131.6420 
 2035   0.0000       4.838750       131.6691 
 2036   0.0000       4.842756       131.7781 
 2037   0.0000       4.846208       131.8720 
 2038   0.0000       4.847148       131.8976 
 2039   0.0000       4.849380       131.9583 
 2040   0.0000       4.851441       132.0144 
 2041   0.0000       4.853056       132.0584 
 2042   0.0000       4.856820       132.1608 
 2043   0.0000       4.858463       132.2055 
 2044   0.0000       4.859718       132.2397 
 2045   0.0000       4.862380       132.3121 
 2046   0.0000       4.869696       132.5112 
 2047   0.0000       4.872569       132.5893 
 2048   0.0000       4.873897       132.6255 
 2049   0.0000       4.877658       132.7278 
 2050   0.0000       4.880201       132.7970 
 2051   0.0000       4.881704       132.8379 
 2052   0.0000       4.884405       132.9114 
 2053   0.0000       4.888734       133.0292 
 2054   0.0000       4.892161       133.1225 
 2055   0.0000       4.893648       133.1629 
 2056   0.0000       4.896350       133.2365 
 2057   0.0000       4.897842       133.2771 
 2058   0.0000       4.901867       133.3866 
 2059   0.0000       4.902772       133.4112 
 2060   0.0000       4.904945       133.4703 
 2061   0.0000       4.911347       133.6445 
 2062   0.0000       4.914906       133.7414 
 2063   0.0000       4.920303       133.8882 
 2064   0.0000       4.923309       133.9700 
 2065   0.0000       4.924708       134.0081 
 2066   0.0000       4.931135       134.1830 
 2067   0.0000       4.932041       134.2077 
 2068   0.0000       4.934379       134.2713 
 2069   0.0000       4.938746       134.3901 
 2070   0.0000       4.942498       134.4922 
 2071   0.0000       4.944819       134.5554 
 2072   0.0000       4.948483       134.6551 
 2073   0.0000       4.952069       134.7527 
 2074   0.0000       4.953684       134.7966 
 2075   0.0000       4.960535       134.9830 
 2076   0.0000       4.963644       135.0676 
 2077   0.0000       4.965221       135.1105 
 2078   0.0000       4.968794       135.2078 
 2079   0.0000       4.971582       135.2836 
 2080   0.0000       4.975347       135.3861 
 2081   0.0000       4.979238       135.4919 
 2082   0.0000       4.981158       135.5442 
 2083   0.0000       4.985535       135.6633 
 2084   0.0000       4.987973       135.7296 
 2085   0.0000       4.990642       135.8023 
 2086   0.0000       4.993387       135.8770 
 2087   0.0000       4.994939       135.9192 
 2088   0.0000       5.004717       136.1853 
 2089   0.0000       5.008757       136.2952 
 2090   0.0000       5.011838       136.3791 
 2091   0.0000       5.015753       136.4856 
 2092   0.0000       5.016867       136.5159 
 2093   0.0000       5.019213       136.5797 
 2094   0.0000       5.019854       136.5972 
 2095   0.0000       5.027877       136.8155 
 2096   0.0000       5.028542       136.8336 
 2097   0.0000       5.032516       136.9417 
 2098   0.0000       5.039262       137.1253 
 2099   0.0000       5.041928       137.1978 
 2100   0.0000       5.047253       137.3427 
 2101   0.0000       5.050838       137.4403 
 2102   0.0000       5.057295       137.6160 
 2103   0.0000       5.060410       137.7008 
 2104   0.0000       5.062709       137.7633 
 2105   0.0000       5.063917       137.7962 
 2106   0.0000       5.067662       137.8981 
 2107   0.0000       5.073914       138.0682 
 2108   0.0000       5.077953       138.1781 
 2109   0.0000       5.082995       138.3153 
 2110   0.0000       5.088901       138.4760 
 2111   0.0000       5.094577       138.6305 
 2112   0.0000       5.096846       138.6922 
 2113   0.0000       5.101058       138.8068 
 2114   0.0000       5.107007       138.9687 
 2115   0.0000       5.109122       139.0263 
 2116   0.0000       5.112684       139.1232 
 2117   0.0000       5.114179       139.1639 
 2118   0.0000       5.120510       139.3362 
 2119   0.0000       5.126373       139.4957 
 2120   0.0000       5.127488       139.5260 
 2121   0.0000       5.130777       139.6155 
 2122   0.0000       5.136183       139.7626 
 2123   0.0000       5.140565       139.8819 
 2124   0.0000       5.141702       139.9128 
 2125   0.0000       5.146154       140.0340 
 2126   0.0000       5.154319       140.2561 
 2127   0.0000       5.155522       140.2889 
 2128   0.0000       5.159051       140.3849 
 2129   0.0000       5.161608       140.4545 
 2130   0.0000       5.163956       140.5184 
 2131   0.0000       5.180410       140.9661 
 2132   0.0000       5.186963       141.1444 
 2133   0.0000       5.191417       141.2656 
 2134   0.0000       5.196264       141.3975 
 2135   0.0000       5.199657       141.4899 
 2136   0.0000       5.210308       141.7797 
 2137   0.0000       5.220740       142.0636 
 2138   0.0000       5.224441       142.1643 
 2139   0.0000       5.227244       142.2405 
 2140   0.0000       5.240207       142.5933 
 2141   0.0000       5.244286       142.7043 
 2142   0.0000       5.250068       142.8616 
 2143   0.0000       5.252738       142.9343 
 2144   0.0000       5.258336       143.0866 
 2145   0.0000       5.263562       143.2288 
 2146   0.0000       5.268938       143.3751 
 2147   0.0000       5.275921       143.5651 
 2148   0.0000       5.284205       143.7905 
 2149   0.0000       5.286780       143.8606 
 2150   0.0000       5.288432       143.9055 
 2151   0.0000       5.296507       144.1253 
 2152   0.0000       5.300840       144.2432 
 2153   0.0000       5.303099       144.3047 
 2154   0.0000       5.303986       144.3288 
 2155   0.0000       5.307059       144.4124 
 2156   0.0000       5.317836       144.7057 
 2157   0.0000       5.323802       144.8680 
 2158   0.0000       5.328036       144.9832 
 2159   0.0000       5.331137       145.0676 
 2160   0.0000       5.341295       145.3440 
 2161   0.0000       5.348674       145.5448 
 2162   0.0000       5.349841       145.5766 
 2163   0.0000       5.362841       145.9303 
 2164   0.0000       5.369595       146.1141 
 2165   0.0000       5.374189       146.2391 
 2166   0.0000       5.382378       146.4619 
 2167   0.0000       5.385744       146.5536 
 2168   0.0000       5.390702       146.6885 
 2169   0.0000       5.402745       147.0162 
 2170   0.0000       5.405410       147.0887 
 2171   0.0000       5.407280       147.1396 
 2172   0.0000       5.415169       147.3542 
 2173   0.0000       5.427640       147.6936 
 2174   0.0000       5.433033       147.8403 
 2175   0.0000       5.442790       148.1058 
 2176   0.0000       5.447094       148.2230 
 2177   0.0000       5.460168       148.5787 
 2178   0.0000       5.469185       148.8241 
 2179   0.0000       5.473970       148.9543 
 2180   0.0000       5.478496       149.0775 
 2181   0.0000       5.497936       149.6065 
 2182   0.0000       5.499752       149.6559 
 2183   0.0000       5.514062       150.0453 
 2184   0.0000       5.517279       150.1328 
 2185   0.0000       5.526581       150.3859 
 2186   0.0000       5.528479       150.4376 
 2187   0.0000       5.542582       150.8213 
 2188   0.0000       5.552389       151.0882 
 2189   0.0000       5.569224       151.5463 
 2190   0.0000       5.582527       151.9083 
 2191   0.0000       5.600183       152.3887 
 2192   0.0000       5.605150       152.5239 
 2193   0.0000       5.616359       152.8289 
 2194   0.0000       5.622438       152.9943 
 2195   0.0000       5.636703       153.3825 
 2196   0.0000       5.647784       153.6840 
 2197   0.0000       5.648864       153.7134 
 2198   0.0000       5.659182       153.9942 
 2199   0.0000       5.663480       154.1111 
 2200   0.0000       5.670378       154.2988 
 2201   0.0000       5.674315       154.4060 
 2202   0.0000       5.687638       154.7685 
 2203   0.0000       5.690224       154.8389 
 2204   0.0000       5.693611       154.9310 
 2205   0.0000       5.699762       155.0984 
 2206   0.0000       5.716186       155.5453 
 2207   0.0000       5.720701       155.6682 
 2208   0.0000       5.722761       155.7243 
 2209   0.0000       5.727794       155.8612 
 2210   0.0000       5.732003       155.9757 
 2211   0.0000       5.743317       156.2836 
 2212   0.0000       5.751335       156.5018 
 2213   0.0000       5.758877       156.7070 
 2214   0.0000       5.763013       156.8196 
 2215   0.0000       5.767605       156.9445 
 2216   0.0000       5.777179       157.2050 
 2217   0.0000       5.782733       157.3562 
 2218   0.0000       5.799215       157.8047 
 2219   0.0000       5.807842       158.0394 
 2220   0.0000       5.815608       158.2507 
 2221   0.0000       5.825752       158.5268 
 2222   0.0000       5.836033       158.8065 
 2223   0.0000       5.851464       159.2264 
 2224   0.0000       5.859119       159.4347 
 2225   0.0000       5.875658       159.8848 
 2226   0.0000       5.876960       159.9202 
 2227   0.0000       5.892662       160.3475 
 2228   0.0000       5.895551       160.4261 
 2229   0.0000       5.913861       160.9243 
 2230   0.0000       5.920746       161.1117 
 2231   0.0000       5.934480       161.4854 
 2232   0.0000       5.941251       161.6697 
 2233   0.0000       5.945558       161.7868 
 2234   0.0000       5.947528       161.8405 
 2235   0.0000       5.957003       162.0983 
 2236   0.0000       5.961824       162.2295 
 2237   0.0000       5.976939       162.6408 
 2238   0.0000       5.983760       162.8264 
 2239   0.0000       5.988790       162.9633 
 2240   0.0000       5.997060       163.1883 
 2241   0.0000       5.998027       163.2146 
 2242   0.0000       5.998962       163.2401 
 2243   0.0000       6.013542       163.6368 
 2244   0.0000       6.019503       163.7990 
 2245   0.0000       6.022200       163.8724 
 2246   0.0000       6.028652       164.0480 
 2247   0.0000       6.030733       164.1046 
 2248   0.0000       6.034438       164.2054 
 2249   0.0000       6.037908       164.2998 
 2250   0.0000       6.039306       164.3379 
 2251   0.0000       6.041733       164.4039 
 2252   0.0000       6.047803       164.5691 
 2253   0.0000       6.054462       164.7503 
 2254   0.0000       6.057441       164.8314 
 2255   0.0000       6.060678       164.9194 
 2256   0.0000       6.066882       165.0882 
 2257   0.0000       6.068390       165.1293 
 2258   0.0000       6.073278       165.2623 
 2259   0.0000       6.076744       165.3566 
 2260   0.0000       6.077585       165.3795 
 2261   0.0000       6.080340       165.4545 
 2262   0.0000       6.082162       165.5040 
 2263   0.0000       6.085810       165.6033 
 2264   0.0000       6.087840       165.6586 
 2265   0.0000       6.091179       165.7494 
 2266   0.0000       6.099733       165.9822 
 2267   0.0000       6.106229       166.1589 
 2268   0.0000       6.107617       166.1967 
 2269   0.0000       6.111489       166.3021 
 2270   0.0000       6.119230       166.5127 
 2271   0.0000       6.121945       166.5866 
 2272   0.0000       6.127440       166.7361 
 2273   0.0000       6.128235       166.7578 
 2274   0.0000       6.130801       166.8276 
 2275   0.0000       6.134260       166.9217 
 2276   0.0000       6.141425       167.1167 
 2277   0.0000       6.145568       167.2294 
 2278   0.0000       6.147903       167.2930 
 2279   0.0000       6.149253       167.3297 
 2280   0.0000       6.154921       167.4839 
 2281   0.0000       6.157957       167.5665 
 2282   0.0000       6.165189       167.7633 
 2283   0.0000       6.174059       168.0047 
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 2286   0.0000       6.191370       168.4757 
 2287   0.0000       6.192869       168.5165 
 2288   0.0000       6.195668       168.5927 
 2289   0.0000       6.198306       168.6645 
 2290   0.0000       6.204196       168.8248 
 2291   0.0000       6.206245       168.8805 
 2292   0.0000       6.212512       169.0510 
 2293   0.0000       6.212939       169.0627 
 2294   0.0000       6.220408       169.2659 
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 2297   0.0000       6.239621       169.7887 
 2298   0.0000       6.243452       169.8930 
 2299   0.0000       6.251750       170.1188 
 2300   0.0000       6.266403       170.5175 
 2301   0.0000       6.270571       170.6309 
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 2303   0.0000       6.279278       170.8678 
 2304   0.0000       6.283971       170.9956 
 2305   0.0000       6.288944       171.1309 
 2306   0.0000       6.290138       171.1634 
 2307   0.0000       6.292794       171.2356 
 2308   0.0000       6.302952       171.5120 
 2309   0.0000       6.309966       171.7029 
 2310   0.0000       6.316777       171.8882 
 2311   0.0000       6.326776       172.1603 
 2312   0.0000       6.336145       172.4153 
 2313   0.0000       6.338516       172.4798 
 2314   0.0000       6.343281       172.6094 
 2315   0.0000       6.347908       172.7354 
 2316   0.0000       6.352709       172.8660 
 2317   0.0000       6.353759       172.8946 
 2318   0.0000       6.360132       173.0680 
 2319   0.0000       6.371854       173.3870 
 2320   0.0000       6.375452       173.4849 
 2321   0.0000       6.378265       173.5614 
 2322   0.0000       6.391967       173.9343 
 2323   0.0000       6.397798       174.0929 
 2324   0.0000       6.401533       174.1946 
 2325   0.0000       6.407164       174.3478 
 2326   0.0000       6.417010       174.6157 
 2327   0.0000       6.425187       174.8382 
 2328   0.0000       6.432282       175.0313 
 2329   0.0000       6.443806       175.3449 
 2330   0.0000       6.447919       175.4568 
 2331   0.0000       6.453510       175.6089 
 2332   0.0000       6.455474       175.6624 
 2333   0.0000       6.464324       175.9032 
 2334   0.0000       6.471076       176.0869 
 2335   0.0000       6.474907       176.1912 
 2336   0.0000       6.493509       176.6974 
 2337   0.0000       6.495280       176.7456 
 2338   0.0000       6.499399       176.8576 
 2339   0.0000       6.506352       177.0468 
 2340   0.0000       6.507806       177.0864 
 2341   0.0000       6.517600       177.3529 
 2342   0.0000       6.521198       177.4508 
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 2344   0.0000       6.528076       177.6380 
 2345   0.0000       6.528302       177.6441 
 2346   0.0000       6.534490       177.8125 
 2347   0.0000       6.537635       177.8981 
 2348   0.0000       6.549357       178.2171 
 2349   0.0000       6.555148       178.3746 
 2350   0.0000       6.557213       178.4308 
 2351   0.0000       6.564456       178.6279 
 2352   0.0000       6.565542       178.6575 
 2353   0.0000       6.569143       178.7555 
 2354   0.0000       6.571477       178.8190 
 2355   0.0000       6.575273       178.9223 
 2356   0.0000       6.576399       178.9529 
 2357   0.0000       6.577368       178.9793 
 2358   0.0000       6.586803       179.2360 
 2359   0.0000       6.593860       179.4281 
 2360   0.0000       6.595287       179.4669 
 2361   0.0000       6.597108       179.5164 
 2362   0.0000       6.598950       179.5666 
 2363   0.0000       6.602072       179.6515 
 2364   0.0000       6.602930       179.6749 
 2365   0.0000       6.606004       179.7585 
 2366   0.0000       6.608343       179.8221 
 2367   0.0000       6.610429       179.8789 
 2368   0.0000       6.612840       179.9445 
 2369   0.0000       6.614126       179.9795 
 2370   0.0000       6.616023       180.0312 
 2371   0.0000       6.617189       180.0629 
 2372   0.0000       6.620837       180.1621 
 2373   0.0000       6.621597       180.1828 
 2374   0.0000       6.623831       180.2436 
 2375   0.0000       6.626684       180.3212 
 2376   0.0000       6.627516       180.3439 
 2377   0.0000       6.630079       180.4136 
 2378   0.0000       6.632909       180.4906 
 2379   0.0000       6.634999       180.5475 
 2380   0.0000       6.635869       180.5712 
 2381   0.0000       6.636587       180.5907 
 2382   0.0000       6.640977       180.7102 
 2383   0.0000       6.642463       180.7506 
 2384   0.0000       6.643358       180.7750 
 2385   0.0000       6.645169       180.8242 
 2386   0.0000       6.646229       180.8531 
 2387   0.0000       6.648999       180.9285 
 2388   0.0000       6.652294       181.0181 
 2389   0.0000       6.653885       181.0614 
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 2391   0.0000       6.657270       181.1535 
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 2393   0.0000       6.661541       181.2697 
 2394   0.0000       6.662339       181.2915 
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 2397   0.0000       6.668696       181.4644 
 2398   0.0000       6.670557       181.5151 
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 2454   0.0000       6.777485       184.4247 
 2455   0.0000       6.778838       184.4616 
 2456   0.0000       6.783305       184.5831 
 2457   0.0000       6.787784       184.7050 
 2458   0.0000       6.788444       184.7229 
 2459   0.0000       6.790715       184.7848 
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 2522   0.0000       6.970119       189.6666 
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 2524   0.0000       6.979263       189.9154 
 2525   0.0000       6.980699       189.9545 
 2526   0.0000       6.984591       190.0604 
 2527   0.0000       6.989764       190.2011 
 2528   0.0000       6.993423       190.3007 
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 2535   0.0000       7.031746       191.3435 
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 2538   0.0000       7.047467       191.7713 
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 2577   0.0000       7.285786       198.2563 
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 2622   0.0000       7.518992       204.6022 
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 2624   0.0000       7.541522       205.2152 
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 2655   0.0000       8.197814       223.0738 
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 2657   0.0000       8.206683       223.3152 
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 2669   0.0000       8.415820       229.0061 
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 2671   0.0000       8.446522       229.8415 
 2672   0.0000       8.452992       230.0176 
 2673   0.0000      12.643684       344.0521 
 2674   0.0000      12.690822       345.3348 
 2675   0.0000      13.070628       355.6699 
 2676   0.0000      13.114276       356.8576 
 2677   0.0000      13.274258       361.2109 
 2678   0.0000      13.306177       362.0795 
 2679   0.0000      13.333189       362.8145 
 2680   0.0000      13.357979       363.4891 
 2681   0.0000      13.404953       364.7673 
 2682   0.0000      13.429262       365.4288 
 2683   0.0000      13.578454       369.4885 
 2684   0.0000      13.594811       369.9336 
 2685   0.0000      13.601069       370.1039 
 2686   0.0000      13.613356       370.4383 
 2687   0.0000      13.692536       372.5928 
 2688   0.0000      13.840866       376.6291 
 2689   0.0000      13.974469       380.2646 
 2690   0.0000      14.114352       384.0711 
 2691   0.0000      14.149315       385.0224 
 2692   0.0000      14.179943       385.8559 
 2693   0.0000      14.281170       388.6104 
 2694   0.0000      14.314493       389.5172 
 2695   0.0000      14.505233       394.7075 
 2696   0.0000      14.638645       398.3378 
 2697   0.0000      14.702985       400.0886 
 2698   0.0000      14.720682       400.5701 
 2699   0.0000      14.784835       402.3158 
 2700   0.0000      14.841166       403.8487 
 2701   0.0000      14.901637       405.4941 
 2702   0.0000      14.989826       407.8939 
 2703   0.0000      15.070861       410.0990 
 2704   0.0000      15.258017       415.1917 
 2705   0.0000      15.531881       422.6440 
 2706   0.0000      15.818693       430.4485 
 2707   0.0000      16.343396       444.7264 
 2708   0.0000      16.524047       449.6422 
 2709   0.0000      16.976235       461.9468 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.150324
   1 H :    0.174436
   2 H :    0.158348
   3 C :   -0.492092
   4 H :    0.172091
   5 H :    0.223828
   6 C :   -0.095029
   7 H :    0.156555
   8 H :    0.149900
   9 C :   -0.429304
  10 H :    0.241324
  11 H :    0.278957
  12 O :   -0.402186
  13 H :    0.160819
  14 O :   -0.486161
  15 H :    0.297594
  16 O :   -0.508112
  17 H :    0.231131
  18 H :    0.298454
  19 O :   -0.613549
  20 H :    0.338727
  21 H :    0.272286
  22 O :   -0.510176
  23 H :    0.260028
  24 H :    0.223522
  25 O :   -0.754534
  26 H :    0.379207
  27 H :    0.345557
  28 O :   -0.627779
  29 H :    0.328831
  30 H :    0.270739
  31 O :   -0.509574
  32 H :    0.230627
  33 H :    0.294363
  34 O :   -0.515498
  35 H :    0.243232
  36 H :    0.290757
  37 O :   -0.743038
  38 H :    0.375512
  39 H :    0.360471
  40 O :   -0.575427
  41 H :    0.312721
  42 H :    0.270061
  43 O :   -0.578292
  44 H :    0.323146
  45 H :    0.245998
  46 O :   -0.684631
  47 H :    0.322618
  48 H :    0.316535
  49 O :   -0.564786
  50 H :    0.294818
  51 H :    0.280635
  52 O :   -0.567965
  53 H :    0.252134
  54 H :    0.325913
  55 O :   -0.550541
  56 H :    0.309922
  57 H :    0.271441
  58 O :   -0.613813
  59 H :    0.333213
  60 H :    0.309577
  61 O :   -0.615137
  62 H :    0.247981
  63 H :    0.340409
  64 O :   -0.596469
  65 H :    0.243036
  66 H :    0.365342
  67 O :   -0.590621
  68 H :    0.300446
  69 H :    0.285531
  70 O :   -0.646264
  71 H :    0.320348
  72 H :    0.312862
  73 O :   -0.453942
  74 H :    0.257093
  75 H :    0.217885
  76 O :   -0.349805
  77 H :    0.199292
  78 H :    0.223240
  79 O :   -0.601333
  80 H :    0.315974
  81 H :    0.296632
  82 O :   -0.665203
  83 H :    0.336255
  84 H :    0.299862
  85 O :   -0.654191
  86 H :    0.371475
  87 H :    0.320423
  88 O :   -0.595499
  89 H :    0.246130
  90 H :    0.336295
  91 O :   -0.517012
  92 H :    0.303228
  93 H :    0.205502
  94 O :   -0.669828
  95 H :    0.281681
  96 H :    0.330657
  97 O :   -0.540461
  98 H :    0.251694
  99 H :    0.280098
 100 O :   -0.520379
 101 H :    0.231689
 102 H :    0.286542
 103 O :   -0.482134
 104 H :    0.322442
 105 H :    0.195304
 106 O :   -0.538790
 107 H :    0.254089
 108 H :    0.304416
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.580711
   1 H :    0.137295
   2 H :    0.152681
   3 C :   -0.379016
   4 H :    0.203148
   5 H :    0.140499
   6 C :   -0.371593
   7 H :    0.185748
   8 H :    0.172698
   9 C :   -0.552265
  10 H :    0.142009
  11 H :    0.100589
  12 O :    0.360013
  13 H :   -0.103611
  14 O :    0.280494
  15 H :   -0.095349
  16 O :    0.258506
  17 H :   -0.124814
  18 H :   -0.077219
  19 O :    0.197093
  20 H :   -0.149594
  21 H :   -0.123566
  22 O :    0.268227
  23 H :   -0.127515
  24 H :   -0.184794
  25 O :    0.268365
  26 H :   -0.159708
  27 H :   -0.167444
  28 O :    0.229655
  29 H :   -0.176163
  30 H :   -0.090403
  31 O :    0.216343
  32 H :   -0.130112
  33 H :   -0.029724
  34 O :    0.319239
  35 H :   -0.133205
  36 H :   -0.096687
  37 O :    0.065043
  38 H :    0.023007
  39 H :   -0.050772
  40 O :    0.159700
  41 H :   -0.042193
  42 H :   -0.114120
  43 O :    0.216269
  44 H :   -0.074265
  45 H :   -0.108314
  46 O :    0.200595
  47 H :   -0.169731
  48 H :   -0.182083
  49 O :    0.329251
  50 H :   -0.078087
  51 H :   -0.093037
  52 O :    0.228527
  53 H :   -0.138710
  54 H :   -0.048654
  55 O :    0.313886
  56 H :   -0.097062
  57 H :   -0.126157
  58 O :    0.330556
  59 H :   -0.075973
  60 H :   -0.167453
  61 O :    0.193938
  62 H :   -0.166305
  63 H :   -0.134192
  64 O :    0.229147
  65 H :   -0.111217
  66 H :   -0.178043
  67 O :    0.203203
  68 H :   -0.079406
  69 H :   -0.157390
  70 O :    0.095334
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  72 H :   -0.083489
  73 O :    0.332709
  74 H :   -0.151193
  75 H :   -0.135162
  76 O :    0.375334
  77 H :   -0.136135
  78 H :   -0.102057
  79 O :    0.219269
  80 H :   -0.097781
  81 H :   -0.075193
  82 O :    0.145695
  83 H :   -0.152157
  84 H :   -0.123726
  85 O :    0.222518
  86 H :   -0.041603
  87 H :   -0.076122
  88 O :    0.204928
  89 H :   -0.128711
  90 H :   -0.054363
  91 O :    0.279269
  92 H :   -0.098796
  93 H :   -0.166973
  94 O :    0.149086
  95 H :   -0.123347
  96 H :   -0.104431
  97 O :    0.264625
  98 H :   -0.190218
  99 H :   -0.137721
 100 O :    0.225468
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 102 H :   -0.125254
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 104 H :   -0.023176
 105 H :   -0.120016
 106 O :    0.204252
 107 H :   -0.120148
 108 H :   -0.101594
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
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 118 Q :    0.664500
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 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
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 145 Q :    0.664500
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 500 Q :    0.664500
 501 Q :   -1.329000
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 504 Q :   -1.329000
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 506 Q :    0.664500
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 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
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 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
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 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
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 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
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 585 Q :   -1.329000
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 591 Q :   -1.329000
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 600 Q :   -1.329000
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 616 Q :    0.664500
 617 Q :    0.664500
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 619 Q :    0.664500
 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       :     2.597888  s :     2.597888
      pz      :     0.857617  p :     2.532736
      px      :     0.807036
      py      :     0.868083
      dz2     :     0.163454  d :     0.997886
      dxz     :     0.243358
      dyz     :     0.201599
      dx2y2   :     0.138113
      dxy     :     0.251362
      f0      :     0.054410  f :     0.452201
      f+1     :     0.079258
      f-1     :     0.056459
      f+2     :     0.078955
      f-2     :     0.070562
      f+3     :     0.068229
      f-3     :     0.044327
  1 H s       :     0.674563  s :     0.674563
      pz      :     0.051752  p :     0.160818
      px      :     0.056361
      py      :     0.052706
      dz2     :     0.004467  d :     0.027324
      dxz     :     0.005836
      dyz     :     0.006548
      dx2y2   :     0.005197
      dxy     :     0.005275
  2 H s       :     0.677167  s :     0.677167
      pz      :     0.043403  p :     0.144008
      px      :     0.045780
      py      :     0.054826
      dz2     :     0.003618  d :     0.026144
      dxz     :     0.004144
      dyz     :     0.006369
      dx2y2   :     0.004884
      dxy     :     0.007130
  3 C s       :     2.578405  s :     2.578405
      pz      :     0.869602  p :     2.595099
      px      :     0.870238
      py      :     0.855260
      dz2     :     0.159973  d :     0.853226
      dxz     :     0.190497
      dyz     :     0.181670
      dx2y2   :     0.131825
      dxy     :     0.189261
      f0      :     0.044646  f :     0.352286
      f+1     :     0.052830
      f-1     :     0.061419
      f+2     :     0.071963
      f-2     :     0.046698
      f+3     :     0.047489
      f-3     :     0.027241
  4 H s       :     0.646401  s :     0.646401
      pz      :     0.034427  p :     0.127112
      px      :     0.038760
      py      :     0.053924
      dz2     :     0.002618  d :     0.023340
      dxz     :     0.002721
      dyz     :     0.005574
      dx2y2   :     0.006515
      dxy     :     0.005913
  5 H s       :     0.661243  s :     0.661243
      pz      :     0.053545  p :     0.166537
      px      :     0.064375
      py      :     0.048617
      dz2     :     0.005164  d :     0.031721
      dxz     :     0.008162
      dyz     :     0.003831
      dx2y2   :     0.006728
      dxy     :     0.007835
  6 C s       :     2.569167  s :     2.569167
      pz      :     0.861593  p :     2.595108
      px      :     0.864481
      py      :     0.869034
      dz2     :     0.126134  d :     0.854294
      dxz     :     0.196360
      dyz     :     0.188044
      dx2y2   :     0.136091
      dxy     :     0.207664
      f0      :     0.030814  f :     0.353024
      f+1     :     0.066403
      f-1     :     0.042476
      f+2     :     0.061879
      f-2     :     0.047345
      f+3     :     0.047167
      f-3     :     0.056941
  7 H s       :     0.638790  s :     0.638790
      pz      :     0.044187  p :     0.146856
      px      :     0.044257
      py      :     0.058412
      dz2     :     0.004314  d :     0.028607
      dxz     :     0.004641
      dyz     :     0.006480
      dx2y2   :     0.006219
      dxy     :     0.006952
  8 H s       :     0.654405  s :     0.654405
      pz      :     0.055297  p :     0.145317
      px      :     0.046949
      py      :     0.043071
      dz2     :     0.006939  d :     0.027580
      dxz     :     0.007256
      dyz     :     0.006055
      dx2y2   :     0.002983
      dxy     :     0.004347
  9 C s       :     2.569933  s :     2.569933
      pz      :     0.854682  p :     2.521254
      px      :     0.827780
      py      :     0.838792
      dz2     :     0.138351  d :     1.002554
      dxz     :     0.208378
      dyz     :     0.252421
      dx2y2   :     0.167039
      dxy     :     0.236365
      f0      :     0.038696  f :     0.458525
      f+1     :     0.078304
      f-1     :     0.055282
      f+2     :     0.077103
      f-2     :     0.073229
      f+3     :     0.074252
      f-3     :     0.061659
 10 H s       :     0.675063  s :     0.675063
      pz      :     0.054232  p :     0.154314
      px      :     0.042991
      py      :     0.057090
      dz2     :     0.005271  d :     0.028615
      dxz     :     0.005132
      dyz     :     0.007344
      dx2y2   :     0.005506
      dxy     :     0.005361
 11 H s       :     0.684274  s :     0.684274
      pz      :     0.068797  p :     0.178964
      px      :     0.052168
      py      :     0.057999
      dz2     :     0.009219  d :     0.036172
      dxz     :     0.008303
      dyz     :     0.008366
      dx2y2   :     0.003725
      dxy     :     0.006560
 12 O s       :     3.085997  s :     3.085997
      pz      :     1.442107  p :     4.153790
      px      :     1.349786
      py      :     1.361898
      dz2     :     0.054103  d :     0.328664
      dxz     :     0.063884
      dyz     :     0.061390
      dx2y2   :     0.075454
      dxy     :     0.073833
      f0      :     0.004950  f :     0.071536
      f+1     :     0.008789
      f-1     :     0.011823
      f+2     :     0.012752
      f-2     :     0.009673
      f+3     :     0.012057
      f-3     :     0.011493
 13 H s       :     0.579122  s :     0.579122
      pz      :     0.142962  p :     0.417242
      px      :     0.144780
      py      :     0.129500
      dz2     :     0.021570  d :     0.107246
      dxz     :     0.019211
      dyz     :     0.017833
      dx2y2   :     0.024273
      dxy     :     0.024360
 14 O s       :     3.128030  s :     3.128030
      pz      :     1.285045  p :     4.215549
      px      :     1.405736
      py      :     1.524769
      dz2     :     0.085417  d :     0.309882
      dxz     :     0.064480
      dyz     :     0.039945
      dx2y2   :     0.065017
      dxy     :     0.055024
      f0      :     0.006057  f :     0.066044
      f+1     :     0.016576
      f-1     :     0.005662
      f+2     :     0.010819
      f-2     :     0.008944
      f+3     :     0.010441
      f-3     :     0.007545
 15 H s       :     0.569410  s :     0.569410
      pz      :     0.226790  p :     0.426651
      px      :     0.100340
      py      :     0.099522
      dz2     :     0.031298  d :     0.099288
      dxz     :     0.030969
      dyz     :     0.029613
      dx2y2   :     0.003129
      dxy     :     0.004279
 16 O s       :     3.183116  s :     3.183116
      pz      :     1.558008  p :     4.429652
      px      :     1.560833
      py      :     1.310811
      dz2     :     0.032402  d :     0.109806
      dxz     :     0.009840
      dyz     :     0.015365
      dx2y2   :     0.012648
      dxy     :     0.039551
      f0      :     0.003880  f :     0.018920
      f+1     :     0.001241
      f-1     :     0.001829
      f+2     :     0.000995
      f-2     :     0.003881
      f+3     :     0.005856
      f-3     :     0.001238
 17 H s       :     0.620510  s :     0.620510
      pz      :     0.104295  p :     0.403330
      px      :     0.141686
      py      :     0.157349
      dz2     :     0.008580  d :     0.100974
      dxz     :     0.010041
      dyz     :     0.024854
      dx2y2   :     0.028696
      dxy     :     0.028803
 18 H s       :     0.604169  s :     0.604169
      pz      :     0.123932  p :     0.383504
      px      :     0.131695
      py      :     0.127877
      dz2     :     0.016911  d :     0.089546
      dxz     :     0.011783
      dyz     :     0.020469
      dx2y2   :     0.018307
      dxy     :     0.022075
 19 O s       :     3.216530  s :     3.216530
      pz      :     1.474357  p :     4.478233
      px      :     1.514456
      py      :     1.489421
      dz2     :     0.022685  d :     0.089290
      dxz     :     0.024713
      dyz     :     0.010161
      dx2y2   :     0.006805
      dxy     :     0.024926
      f0      :     0.003020  f :     0.018854
      f+1     :     0.005694
      f-1     :     0.002663
      f+2     :     0.001385
      f-2     :     0.002022
      f+3     :     0.003381
      f-3     :     0.000689
 20 H s       :     0.597955  s :     0.597955
      pz      :     0.102481  p :     0.458436
      px      :     0.142374
      py      :     0.213580
      dz2     :     0.007965  d :     0.093203
      dxz     :     0.010509
      dyz     :     0.020490
      dx2y2   :     0.031103
      dxy     :     0.023135
 21 H s       :     0.621421  s :     0.621421
      pz      :     0.180582  p :     0.405797
      px      :     0.128095
      py      :     0.097120
      dz2     :     0.033594  d :     0.096348
      dxz     :     0.025095
      dyz     :     0.021673
      dx2y2   :     0.008253
      dxy     :     0.007733
 22 O s       :     3.193329  s :     3.193329
      pz      :     1.473827  p :     4.416300
      px      :     1.499611
      py      :     1.442862
      dz2     :     0.005464  d :     0.101104
      dxz     :     0.025458
      dyz     :     0.031152
      dx2y2   :     0.028203
      dxy     :     0.010826
      f0      :     0.002418  f :     0.021041
      f+1     :     0.000883
      f-1     :     0.001092
      f+2     :     0.007088
      f-2     :     0.003487
      f+3     :     0.001123
      f-3     :     0.004951
 23 H s       :     0.586479  s :     0.586479
      pz      :     0.122535  p :     0.442481
      px      :     0.103256
      py      :     0.216690
      dz2     :     0.015792  d :     0.098555
      dxz     :     0.006785
      dyz     :     0.026511
      dx2y2   :     0.022363
      dxy     :     0.027104
 24 H s       :     0.610287  s :     0.610287
      pz      :     0.140569  p :     0.463710
      px      :     0.186414
      py      :     0.136727
      dz2     :     0.025129  d :     0.110797
      dxz     :     0.023073
      dyz     :     0.016376
      dx2y2   :     0.021322
      dxy     :     0.024897
 25 O s       :     3.166998  s :     3.166998
      pz      :     1.503372  p :     4.440072
      px      :     1.427518
      py      :     1.509182
      dz2     :     0.023370  d :     0.107706
      dxz     :     0.031491
      dyz     :     0.017155
      dx2y2   :     0.004632
      dxy     :     0.031058
      f0      :     0.001953  f :     0.016860
      f+1     :     0.004508
      f-1     :     0.002381
      f+2     :     0.000457
      f-2     :     0.003045
      f+3     :     0.001871
      f-3     :     0.002645
 26 H s       :     0.609419  s :     0.609419
      pz      :     0.101902  p :     0.454984
      px      :     0.185934
      py      :     0.167148
      dz2     :     0.008053  d :     0.095304
      dxz     :     0.019245
      dyz     :     0.012579
      dx2y2   :     0.031749
      dxy     :     0.023679
 27 H s       :     0.606548  s :     0.606548
      pz      :     0.194877  p :     0.463681
      px      :     0.137155
      py      :     0.131649
      dz2     :     0.025219  d :     0.097216
      dxz     :     0.022287
      dyz     :     0.020999
      dx2y2   :     0.016296
      dxy     :     0.012415
 28 O s       :     3.186764  s :     3.186764
      pz      :     1.305697  p :     4.442889
      px      :     1.601782
      py      :     1.535410
      dz2     :     0.045072  d :     0.122132
      dxz     :     0.026294
      dyz     :     0.018555
      dx2y2   :     0.013562
      dxy     :     0.018650
      f0      :     0.005078  f :     0.018559
      f+1     :     0.003751
      f-1     :     0.001657
      f+2     :     0.000627
      f-2     :     0.004336
      f+3     :     0.001596
      f-3     :     0.001514
 29 H s       :     0.601180  s :     0.601180
      pz      :     0.123026  p :     0.474423
      px      :     0.187645
      py      :     0.163752
      dz2     :     0.021233  d :     0.100560
      dxz     :     0.018401
      dyz     :     0.017141
      dx2y2   :     0.024239
      dxy     :     0.019546
 30 H s       :     0.607173  s :     0.607173
      pz      :     0.193070  p :     0.393455
      px      :     0.106618
      py      :     0.093767
      dz2     :     0.028740  d :     0.089775
      dxz     :     0.029761
      dyz     :     0.027815
      dx2y2   :     0.001995
      dxy     :     0.001464
 31 O s       :     3.209416  s :     3.209416
      pz      :     1.641358  p :     4.464014
      px      :     1.483359
      py      :     1.339297
      dz2     :     0.012117  d :     0.092727
      dxz     :     0.015093
      dyz     :     0.008143
      dx2y2   :     0.022508
      dxy     :     0.034866
      f0      :     0.002098  f :     0.017499
      f+1     :     0.000916
      f-1     :     0.001691
      f+2     :     0.001538
      f-2     :     0.001717
      f+3     :     0.004265
      f-3     :     0.005274
 32 H s       :     0.637272  s :     0.637272
      pz      :     0.120424  p :     0.390053
      px      :     0.168241
      py      :     0.101387
      dz2     :     0.011572  d :     0.102787
      dxz     :     0.025173
      dyz     :     0.011369
      dx2y2   :     0.031067
      dxy     :     0.023606
 33 H s       :     0.604229  s :     0.604229
      pz      :     0.103047  p :     0.336873
      px      :     0.095059
      py      :     0.138767
      dz2     :     0.011922  d :     0.088622
      dxz     :     0.005660
      dyz     :     0.024969
      dx2y2   :     0.019769
      dxy     :     0.026302
 34 O s       :     3.163209  s :     3.163209
      pz      :     1.612069  p :     4.398727
      px      :     1.332402
      py      :     1.454256
      dz2     :     0.011877  d :     0.099066
      dxz     :     0.007488
      dyz     :     0.023682
      dx2y2   :     0.033037
      dxy     :     0.022981
      f0      :     0.001901  f :     0.019759
      f+1     :     0.002287
      f-1     :     0.000953
      f+2     :     0.001580
      f-2     :     0.002783
      f+3     :     0.007919
      f-3     :     0.002337
 35 H s       :     0.636095  s :     0.636095
      pz      :     0.126332  p :     0.393681
      px      :     0.088843
      py      :     0.178506
      dz2     :     0.014395  d :     0.103430
      dxz     :     0.008202
      dyz     :     0.028384
      dx2y2   :     0.030337
      dxy     :     0.022112
 36 H s       :     0.617880  s :     0.617880
      pz      :     0.111699  p :     0.376699
      px      :     0.171065
      py      :     0.093935
      dz2     :     0.008756  d :     0.102108
      dxz     :     0.036185
      dyz     :     0.000471
      dx2y2   :     0.024536
      dxy     :     0.032160
 37 O s       :     3.287636  s :     3.287636
      pz      :     1.304669  p :     4.531925
      px      :     1.690859
      py      :     1.536397
      dz2     :     0.038151  d :     0.099278
      dxz     :     0.003446
      dyz     :     0.031247
      dx2y2   :     0.014233
      dxy     :     0.012201
      f0      :     0.003699  f :     0.016117
      f+1     :     0.001395
      f-1     :     0.004115
      f+2     :     0.003097
      f-2     :     0.001427
      f+3     :     0.000826
      f-3     :     0.001558
 38 H s       :     0.598764  s :     0.598764
      pz      :     0.138353  p :     0.303722
      px      :     0.083693
      py      :     0.081675
      dz2     :     0.025298  d :     0.074508
      dxz     :     0.022243
      dyz     :     0.023616
      dx2y2   :     0.001537
      dxy     :     0.001813
 39 H s       :     0.600928  s :     0.600928
      pz      :     0.111224  p :     0.368749
      px      :     0.098660
      py      :     0.158865
      dz2     :     0.015948  d :     0.081095
      dxz     :     0.011239
      dyz     :     0.021462
      dx2y2   :     0.016136
      dxy     :     0.016310
 40 O s       :     3.222330  s :     3.222330
      pz      :     1.298218  p :     4.534954
      px      :     1.677530
      py      :     1.559205
      dz2     :     0.018864  d :     0.067277
      dxz     :     0.006763
      dyz     :     0.035881
      dx2y2   :     0.001531
      dxy     :     0.004238
      f0      :     0.000757  f :     0.015739
      f+1     :     0.001155
      f-1     :     0.007464
      f+2     :     0.004210
      f-2     :     0.001489
      f+3     :     0.000445
      f-3     :     0.000219
 41 H s       :     0.611796  s :     0.611796
      pz      :     0.108946  p :     0.341425
      px      :     0.106711
      py      :     0.125767
      dz2     :     0.021594  d :     0.088973
      dxz     :     0.018868
      dyz     :     0.024748
      dx2y2   :     0.011270
      dxy     :     0.012493
 42 H s       :     0.632433  s :     0.632433
      pz      :     0.134951  p :     0.381525
      px      :     0.113735
      py      :     0.132838
      dz2     :     0.026692  d :     0.100162
      dxz     :     0.025315
      dyz     :     0.029419
      dx2y2   :     0.008253
      dxy     :     0.010484
 43 O s       :     3.202162  s :     3.202162
      pz      :     1.516707  p :     4.485059
      px      :     1.314962
      py      :     1.653390
      dz2     :     0.013106  d :     0.079718
      dxz     :     0.024723
      dyz     :     0.011365
      dx2y2   :     0.021801
      dxy     :     0.008722
      f0      :     0.001781  f :     0.016792
      f+1     :     0.004824
      f-1     :     0.001320
      f+2     :     0.002463
      f-2     :     0.002153
      f+3     :     0.003039
      f-3     :     0.001211
 44 H s       :     0.611916  s :     0.611916
      pz      :     0.157880  p :     0.365935
      px      :     0.090546
      py      :     0.117509
      dz2     :     0.030043  d :     0.096414
      dxz     :     0.020893
      dyz     :     0.022703
      dx2y2   :     0.011514
      dxy     :     0.011261
 45 H s       :     0.622825  s :     0.622825
      pz      :     0.105403  p :     0.387410
      px      :     0.169189
      py      :     0.112818
      dz2     :     0.008740  d :     0.098079
      dxz     :     0.031899
      dyz     :     0.001813
      dx2y2   :     0.022676
      dxy     :     0.032951
 46 O s       :     3.192528  s :     3.192528
      pz      :     1.526866  p :     4.503511
      px      :     1.330814
      py      :     1.645832
      dz2     :     0.015058  d :     0.086052
      dxz     :     0.036066
      dyz     :     0.005384
      dx2y2   :     0.025029
      dxy     :     0.004516
      f0      :     0.002577  f :     0.017313
      f+1     :     0.005476
      f-1     :     0.000861
      f+2     :     0.003803
      f-2     :     0.001145
      f+3     :     0.002423
      f-3     :     0.001028
 47 H s       :     0.596786  s :     0.596786
      pz      :     0.225751  p :     0.477066
      px      :     0.135328
      py      :     0.115987
      dz2     :     0.029163  d :     0.095880
      dxz     :     0.022733
      dyz     :     0.022070
      dx2y2   :     0.010788
      dxy     :     0.011126
 48 H s       :     0.602961  s :     0.602961
      pz      :     0.122156  p :     0.474619
      px      :     0.231175
      py      :     0.121288
      dz2     :     0.011006  d :     0.104502
      dxz     :     0.033440
      dyz     :     0.003680
      dx2y2   :     0.022426
      dxy     :     0.033952
 49 O s       :     3.173402  s :     3.173402
      pz      :     1.307916  p :     4.375517
      px      :     1.560219
      py      :     1.507383
      dz2     :     0.017173  d :     0.102642
      dxz     :     0.016043
      dyz     :     0.034100
      dx2y2   :     0.004401
      dxy     :     0.030927
      f0      :     0.001911  f :     0.019187
      f+1     :     0.000902
      f-1     :     0.006117
      f+2     :     0.002310
      f-2     :     0.004830
      f+3     :     0.001331
      f-3     :     0.001789
 50 H s       :     0.613952  s :     0.613952
      pz      :     0.139727  p :     0.364983
      px      :     0.101577
      py      :     0.123679
      dz2     :     0.028225  d :     0.099152
      dxz     :     0.025109
      dyz     :     0.029477
      dx2y2   :     0.007578
      dxy     :     0.008763
 51 H s       :     0.625254  s :     0.625254
      pz      :     0.110032  p :     0.368464
      px      :     0.125728
      py      :     0.132704
      dz2     :     0.023627  d :     0.099319
      dxz     :     0.018956
      dyz     :     0.022838
      dx2y2   :     0.017556
      dxy     :     0.016342
 52 O s       :     3.203945  s :     3.203945
      pz      :     1.583517  p :     4.485241
      px      :     1.377476
      py      :     1.524249
      dz2     :     0.005329  d :     0.067010
      dxz     :     0.019448
      dyz     :     0.012067
      dx2y2   :     0.015328
      dxy     :     0.014838
      f0      :     0.002335  f :     0.015277
      f+1     :     0.000797
      f-1     :     0.000817
      f+2     :     0.003330
      f-2     :     0.004348
      f+3     :     0.002913
      f-3     :     0.000737
 53 H s       :     0.643333  s :     0.643333
      pz      :     0.129790  p :     0.391851
      px      :     0.155060
      py      :     0.107001
      dz2     :     0.014668  d :     0.103526
      dxz     :     0.029319
      dyz     :     0.008487
      dx2y2   :     0.025706
      dxy     :     0.025346
 54 H s       :     0.609313  s :     0.609313
      pz      :     0.126925  p :     0.348298
      px      :     0.092185
      py      :     0.129189
      dz2     :     0.017196  d :     0.091042
      dxz     :     0.015943
      dyz     :     0.019951
      dx2y2   :     0.022065
      dxy     :     0.015887
 55 O s       :     3.179126  s :     3.179126
      pz      :     1.431026  p :     4.374741
      px      :     1.614050
      py      :     1.329665
      dz2     :     0.033559  d :     0.110586
      dxz     :     0.005487
      dyz     :     0.041047
      dx2y2   :     0.016124
      dxy     :     0.014369
      f0      :     0.004672  f :     0.021661
      f+1     :     0.000806
      f-1     :     0.006013
      f+2     :     0.002788
      f-2     :     0.002918
      f+3     :     0.003608
      f-3     :     0.000856
 56 H s       :     0.611810  s :     0.611810
      pz      :     0.168297  p :     0.382352
      px      :     0.115623
      py      :     0.098432
      dz2     :     0.035770  d :     0.102899
      dxz     :     0.027783
      dyz     :     0.023162
      dx2y2   :     0.007066
      dxy     :     0.009119
 57 H s       :     0.623939  s :     0.623939
      pz      :     0.115241  p :     0.396058
      px      :     0.135747
      py      :     0.145070
      dz2     :     0.009847  d :     0.106161
      dxz     :     0.008607
      dyz     :     0.030118
      dx2y2   :     0.029279
      dxy     :     0.028310
 58 O s       :     3.162467  s :     3.162467
      pz      :     1.466849  p :     4.386010
      px      :     1.616763
      py      :     1.302398
      dz2     :     0.008747  d :     0.098834
      dxz     :     0.026605
      dyz     :     0.040057
      dx2y2   :     0.017554
      dxy     :     0.005871
      f0      :     0.002498  f :     0.022133
      f+1     :     0.002794
      f-1     :     0.005523
      f+2     :     0.007138
      f-2     :     0.001368
      f+3     :     0.002031
      f-3     :     0.000781
 59 H s       :     0.595057  s :     0.595057
      pz      :     0.155401  p :     0.389245
      px      :     0.105272
      py      :     0.128572
      dz2     :     0.024568  d :     0.091671
      dxz     :     0.016245
      dyz     :     0.023352
      dx2y2   :     0.011295
      dxy     :     0.016211
 60 H s       :     0.635224  s :     0.635224
      pz      :     0.137556  p :     0.418550
      px      :     0.135234
      py      :     0.145760
      dz2     :     0.016861  d :     0.113680
      dxz     :     0.009964
      dyz     :     0.032688
      dx2y2   :     0.022013
      dxy     :     0.032153
 61 O s       :     3.197394  s :     3.197394
      pz      :     1.445940  p :     4.521921
      px      :     1.625376
      py      :     1.450605
      dz2     :     0.018612  d :     0.071249
      dxz     :     0.009346
      dyz     :     0.016348
      dx2y2   :     0.013618
      dxy     :     0.013326
      f0      :     0.002304  f :     0.015498
      f+1     :     0.003650
      f-1     :     0.002331
      f+2     :     0.000494
      f-2     :     0.002830
      f+3     :     0.003295
      f-3     :     0.000593
 62 H s       :     0.650212  s :     0.650212
      pz      :     0.169047  p :     0.407960
      px      :     0.135419
      py      :     0.103494
      dz2     :     0.036597  d :     0.108133
      dxz     :     0.029850
      dyz     :     0.025000
      dx2y2   :     0.008466
      dxy     :     0.008220
 63 H s       :     0.598063  s :     0.598063
      pz      :     0.089759  p :     0.445030
      px      :     0.127642
      py      :     0.227630
      dz2     :     0.012082  d :     0.091098
      dxz     :     0.006653
      dyz     :     0.019987
      dx2y2   :     0.026188
      dxy     :     0.026188
 64 O s       :     3.190274  s :     3.190274
      pz      :     1.400911  p :     4.440840
      px      :     1.618284
      py      :     1.421644
      dz2     :     0.024004  d :     0.119634
      dxz     :     0.025146
      dyz     :     0.020434
      dx2y2   :     0.028971
      dxy     :     0.021080
      f0      :     0.003848  f :     0.020104
      f+1     :     0.003945
      f-1     :     0.001898
      f+2     :     0.002121
      f-2     :     0.002794
      f+3     :     0.002092
      f-3     :     0.003406
 65 H s       :     0.619697  s :     0.619697
      pz      :     0.167534  p :     0.392140
      px      :     0.136854
      py      :     0.087752
      dz2     :     0.035077  d :     0.099380
      dxz     :     0.029191
      dyz     :     0.023283
      dx2y2   :     0.006632
      dxy     :     0.005197
 66 H s       :     0.565528  s :     0.565528
      pz      :     0.092422  p :     0.514437
      px      :     0.114452
      py      :     0.307563
      dz2     :     0.013536  d :     0.098078
      dxz     :     0.003655
      dyz     :     0.024360
      dx2y2   :     0.027012
      dxy     :     0.029515
 67 O s       :     3.214117  s :     3.214117
      pz      :     1.301435  p :     4.505125
      px      :     1.633292
      py      :     1.570398
      dz2     :     0.012787  d :     0.060482
      dxz     :     0.011889
      dyz     :     0.029832
      dx2y2   :     0.002142
      dxy     :     0.003831
      f0      :     0.001196  f :     0.017073
      f+1     :     0.002148
      f-1     :     0.006181
      f+2     :     0.001498
      f-2     :     0.005076
      f+3     :     0.000345
      f-3     :     0.000629
 68 H s       :     0.610249  s :     0.610249
      pz      :     0.137271  p :     0.379112
      px      :     0.109323
      py      :     0.132518
      dz2     :     0.023116  d :     0.090045
      dxz     :     0.022150
      dyz     :     0.025937
      dx2y2   :     0.009883
      dxy     :     0.008958
 69 H s       :     0.635850  s :     0.635850
      pz      :     0.119537  p :     0.412784
      px      :     0.144589
      py      :     0.148659
      dz2     :     0.026439  d :     0.108756
      dxz     :     0.021783
      dyz     :     0.024202
      dx2y2   :     0.020221
      dxy     :     0.016111
 70 O s       :     3.250348  s :     3.250348
      pz      :     1.569227  p :     4.578402
      px      :     1.614175
      py      :     1.395000
      dz2     :     0.008112  d :     0.060568
      dxz     :     0.008654
      dyz     :     0.013475
      dx2y2   :     0.010470
      dxy     :     0.019857
      f0      :     0.000453  f :     0.015348
      f+1     :     0.002244
      f-1     :     0.002829
      f+2     :     0.000149
      f-2     :     0.004209
      f+3     :     0.004349
      f-3     :     0.001115
 71 H s       :     0.615981  s :     0.615981
      pz      :     0.133914  p :     0.344675
      px      :     0.121292
      py      :     0.089468
      dz2     :     0.024529  d :     0.087844
      dxz     :     0.019515
      dyz     :     0.016311
      dx2y2   :     0.013239
      dxy     :     0.014249
 72 H s       :     0.618602  s :     0.618602
      pz      :     0.090841  p :     0.375178
      px      :     0.122847
      py      :     0.161490
      dz2     :     0.009817  d :     0.089709
      dxz     :     0.006580
      dyz     :     0.021368
      dx2y2   :     0.024941
      dxy     :     0.027004
 73 O s       :     3.154988  s :     3.154988
      pz      :     1.431433  p :     4.392859
      px      :     1.527036
      py      :     1.434390
      dz2     :     0.017974  d :     0.100423
      dxz     :     0.020260
      dyz     :     0.014393
      dx2y2   :     0.037227
      dxy     :     0.010569
      f0      :     0.001629  f :     0.019021
      f+1     :     0.003974
      f-1     :     0.002671
      f+2     :     0.003802
      f-2     :     0.001369
      f+3     :     0.002595
      f-3     :     0.002980
 74 H s       :     0.622905  s :     0.622905
      pz      :     0.108974  p :     0.422651
      px      :     0.115103
      py      :     0.198575
      dz2     :     0.015326  d :     0.105637
      dxz     :     0.006042
      dyz     :     0.026894
      dx2y2   :     0.028228
      dxy     :     0.029147
 75 H s       :     0.631411  s :     0.631411
      pz      :     0.155051  p :     0.396228
      px      :     0.137869
      py      :     0.103308
      dz2     :     0.034194  d :     0.107524
      dxz     :     0.025908
      dyz     :     0.023705
      dx2y2   :     0.011452
      dxy     :     0.012264
 76 O s       :     3.146260  s :     3.146260
      pz      :     1.303374  p :     4.342335
      px      :     1.466015
      py      :     1.572946
      dz2     :     0.023189  d :     0.114588
      dxz     :     0.032477
      dyz     :     0.021000
      dx2y2   :     0.015279
      dxy     :     0.022643
      f0      :     0.003820  f :     0.021483
      f+1     :     0.004986
      f-1     :     0.002099
      f+2     :     0.005071
      f-2     :     0.001732
      f+3     :     0.003260
      f-3     :     0.000515
 77 H s       :     0.630416  s :     0.630416
      pz      :     0.107153  p :     0.395551
      px      :     0.169731
      py      :     0.118667
      dz2     :     0.024374  d :     0.110168
      dxz     :     0.024854
      dyz     :     0.014201
      dx2y2   :     0.020355
      dxy     :     0.026384
 78 H s       :     0.612596  s :     0.612596
      pz      :     0.158562  p :     0.387505
      px      :     0.108794
      py      :     0.120149
      dz2     :     0.029253  d :     0.101956
      dxz     :     0.031312
      dyz     :     0.030291
      dx2y2   :     0.005233
      dxy     :     0.005867
 79 O s       :     3.214016  s :     3.214016
      pz      :     1.353946  p :     4.474825
      px      :     1.581835
      py      :     1.539044
      dz2     :     0.022071  d :     0.075264
      dxz     :     0.011298
      dyz     :     0.019823
      dx2y2   :     0.001279
      dxy     :     0.020793
      f0      :     0.004966  f :     0.016626
      f+1     :     0.000613
      f-1     :     0.003749
      f+2     :     0.000759
      f-2     :     0.003875
      f+3     :     0.001562
      f-3     :     0.001101
 80 H s       :     0.627813  s :     0.627813
      pz      :     0.160177  p :     0.372371
      px      :     0.103345
      py      :     0.108850
      dz2     :     0.031032  d :     0.097596
      dxz     :     0.029712
      dyz     :     0.031058
      dx2y2   :     0.002580
      dxy     :     0.003214
 81 H s       :     0.618922  s :     0.618922
      pz      :     0.088247  p :     0.362127
      px      :     0.129377
      py      :     0.144503
      dz2     :     0.017389  d :     0.094144
      dxz     :     0.012777
      dyz     :     0.017370
      dx2y2   :     0.025094
      dxy     :     0.021514
 82 O s       :     3.211846  s :     3.211846
      pz      :     1.449983  p :     4.552368
      px      :     1.641641
      py      :     1.460744
      dz2     :     0.019875  d :     0.074498
      dxz     :     0.017327
      dyz     :     0.012953
      dx2y2   :     0.020539
      dxy     :     0.003803
      f0      :     0.002309  f :     0.015593
      f+1     :     0.004214
      f-1     :     0.001393
      f+2     :     0.003079
      f-2     :     0.000944
      f+3     :     0.001086
      f-3     :     0.002568
 83 H s       :     0.610146  s :     0.610146
      pz      :     0.216022  p :     0.448085
      px      :     0.144450
      py      :     0.087613
      dz2     :     0.031423  d :     0.093926
      dxz     :     0.027276
      dyz     :     0.020347
      dx2y2   :     0.008293
      dxy     :     0.006587
 84 H s       :     0.615286  s :     0.615286
      pz      :     0.090711  p :     0.412610
      px      :     0.106309
      py      :     0.215589
      dz2     :     0.013968  d :     0.095830
      dxz     :     0.004022
      dyz     :     0.025700
      dx2y2   :     0.023569
      dxy     :     0.028571
 85 O s       :     3.210827  s :     3.210827
      pz      :     1.380195  p :     4.462657
      px      :     1.523491
      py      :     1.558971
      dz2     :     0.005029  d :     0.085284
      dxz     :     0.040612
      dyz     :     0.021816
      dx2y2   :     0.004253
      dxy     :     0.013575
      f0      :     0.001870  f :     0.018714
      f+1     :     0.003487
      f-1     :     0.001359
      f+2     :     0.003193
      f-2     :     0.006117
      f+3     :     0.001191
      f-3     :     0.001498
 86 H s       :     0.599112  s :     0.599112
      pz      :     0.117771  p :     0.350602
      px      :     0.113037
      py      :     0.119794
      dz2     :     0.022424  d :     0.091890
      dxz     :     0.020943
      dyz     :     0.019184
      dx2y2   :     0.014438
      dxy     :     0.014902
 87 H s       :     0.617792  s :     0.617792
      pz      :     0.117044  p :     0.362872
      px      :     0.145362
      py      :     0.100466
      dz2     :     0.023725  d :     0.095458
      dxz     :     0.024761
      dyz     :     0.014587
      dx2y2   :     0.016056
      dxy     :     0.016329
 88 O s       :     3.207611  s :     3.207611
      pz      :     1.326288  p :     4.474864
      px      :     1.563227
      py      :     1.585348
      dz2     :     0.021823  d :     0.093095
      dxz     :     0.032080
      dyz     :     0.019396
      dx2y2   :     0.008592
      dxy     :     0.011204
      f0      :     0.002560  f :     0.019502
      f+1     :     0.006052
      f-1     :     0.001870
      f+2     :     0.001613
      f-2     :     0.004972
      f+3     :     0.001506
      f-3     :     0.000929
 89 H s       :     0.619252  s :     0.619252
      pz      :     0.158264  p :     0.405225
      px      :     0.133893
      py      :     0.113068
      dz2     :     0.027850  d :     0.104235
      dxz     :     0.031436
      dyz     :     0.027715
      dx2y2   :     0.009346
      dxy     :     0.007888
 90 H s       :     0.608323  s :     0.608323
      pz      :     0.097089  p :     0.353769
      px      :     0.121842
      py      :     0.134837
      dz2     :     0.020218  d :     0.092272
      dxz     :     0.017364
      dyz     :     0.018493
      dx2y2   :     0.019447
      dxy     :     0.016751
 91 O s       :     3.185970  s :     3.185970
      pz      :     1.528832  p :     4.449978
      px      :     1.439326
      py      :     1.481819
      dz2     :     0.005183  d :     0.066871
      dxz     :     0.009748
      dyz     :     0.019372
      dx2y2   :     0.025557
      dxy     :     0.007011
      f0      :     0.001185  f :     0.017912
      f+1     :     0.001663
      f-1     :     0.002228
      f+2     :     0.005154
      f-2     :     0.001004
      f+3     :     0.003936
      f-3     :     0.002742
 92 H s       :     0.620144  s :     0.620144
      pz      :     0.104663  p :     0.378764
      px      :     0.175807
      py      :     0.098294
      dz2     :     0.012170  d :     0.099888
      dxz     :     0.028872
      dyz     :     0.003769
      dx2y2   :     0.027628
      dxy     :     0.027449
 93 H s       :     0.638423  s :     0.638423
      pz      :     0.147221  p :     0.417755
      px      :     0.109206
      py      :     0.161328
      dz2     :     0.029986  d :     0.110795
      dxz     :     0.015625
      dyz     :     0.025073
      dx2y2   :     0.018637
      dxy     :     0.021474
 94 O s       :     3.210664  s :     3.210664
      pz      :     1.683497  p :     4.541098
      px      :     1.292308
      py      :     1.565292
      dz2     :     0.013788  d :     0.082490
      dxz     :     0.007038
      dyz     :     0.003461
      dx2y2   :     0.020890
      dxy     :     0.037314
      f0      :     0.001422  f :     0.016662
      f+1     :     0.001894
      f-1     :     0.001097
      f+2     :     0.000773
      f-2     :     0.001576
      f+3     :     0.002781
      f-3     :     0.007119
 95 H s       :     0.613493  s :     0.613493
      pz      :     0.120139  p :     0.412647
      px      :     0.144705
      py      :     0.147802
      dz2     :     0.010244  d :     0.097208
      dxz     :     0.021082
      dyz     :     0.013583
      dx2y2   :     0.026573
      dxy     :     0.025725
 96 H s       :     0.603950  s :     0.603950
      pz      :     0.108955  p :     0.406864
      px      :     0.177764
      py      :     0.120145
      dz2     :     0.009068  d :     0.093618
      dxz     :     0.024926
      dyz     :     0.007424
      dx2y2   :     0.023183
      dxy     :     0.029017
 97 O s       :     3.177078  s :     3.177078
      pz      :     1.620771  p :     4.433535
      px      :     1.285262
      py      :     1.527502
      dz2     :     0.025505  d :     0.106455
      dxz     :     0.010981
      dyz     :     0.009116
      dx2y2   :     0.020741
      dxy     :     0.040112
      f0      :     0.001886  f :     0.018307
      f+1     :     0.003449
      f-1     :     0.001530
      f+2     :     0.000392
      f-2     :     0.001028
      f+3     :     0.004926
      f-3     :     0.005097
 98 H s       :     0.622825  s :     0.622825
      pz      :     0.132071  p :     0.460067
      px      :     0.125507
      py      :     0.202489
      dz2     :     0.010012  d :     0.107326
      dxz     :     0.016445
      dyz     :     0.023403
      dx2y2   :     0.033226
      dxy     :     0.024241
 99 H s       :     0.610106  s :     0.610106
      pz      :     0.110014  p :     0.431200
      px      :     0.200273
      py      :     0.120913
      dz2     :     0.008195  d :     0.096416
      dxz     :     0.030567
      dyz     :     0.003419
      dx2y2   :     0.022338
      dxy     :     0.031897
100 O s       :     3.204096  s :     3.204096
      pz      :     1.553107  p :     4.487836
      px      :     1.611824
      py      :     1.322904
      dz2     :     0.008848  d :     0.065484
      dxz     :     0.007316
      dyz     :     0.017433
      dx2y2   :     0.011324
      dxy     :     0.020563
      f0      :     0.000652  f :     0.017117
      f+1     :     0.002025
      f-1     :     0.003629
      f+2     :     0.001134
      f-2     :     0.004581
      f+3     :     0.004329
      f-3     :     0.000767
101 H s       :     0.626470  s :     0.626470
      pz      :     0.108672  p :     0.394659
      px      :     0.134281
      py      :     0.151707
      dz2     :     0.008515  d :     0.100228
      dxz     :     0.005093
      dyz     :     0.029033
      dx2y2   :     0.026796
      dxy     :     0.030790
102 H s       :     0.630648  s :     0.630648
      pz      :     0.157153  p :     0.391649
      px      :     0.134400
      py      :     0.100096
      dz2     :     0.030802  d :     0.102957
      dxz     :     0.021388
      dyz     :     0.019433
      dx2y2   :     0.015653
      dxy     :     0.015682
103 O s       :     3.200413  s :     3.200413
      pz      :     1.552119  p :     4.439658
      px      :     1.565103
      py      :     1.322436
      dz2     :     0.025777  d :     0.099608
      dxz     :     0.012867
      dyz     :     0.015609
      dx2y2   :     0.034283
      dxy     :     0.011072
      f0      :     0.002212  f :     0.018651
      f+1     :     0.002438
      f-1     :     0.002207
      f+2     :     0.002780
      f-2     :     0.003865
      f+3     :     0.001219
      f-3     :     0.003931
104 H s       :     0.603700  s :     0.603700
      pz      :     0.092791  p :     0.331808
      px      :     0.087955
      py      :     0.151062
      dz2     :     0.008882  d :     0.087667
      dxz     :     0.001067
      dyz     :     0.028299
      dx2y2   :     0.022183
      dxy     :     0.027236
105 H s       :     0.628577  s :     0.628577
      pz      :     0.149711  p :     0.389406
      px      :     0.140719
      py      :     0.098976
      dz2     :     0.026338  d :     0.102032
      dxz     :     0.022122
      dyz     :     0.017408
      dx2y2   :     0.020749
      dxy     :     0.015414
106 O s       :     3.204383  s :     3.204383
      pz      :     1.461997  p :     4.503920
      px      :     1.440014
      py      :     1.601908
      dz2     :     0.026737  d :     0.071828
      dxz     :     0.006806
      dyz     :     0.012491
      dx2y2   :     0.015025
      dxy     :     0.010770
      f0      :     0.002022  f :     0.015617
      f+1     :     0.003557
      f-1     :     0.004025
      f+2     :     0.001554
      f-2     :     0.000143
      f+3     :     0.002158
      f-3     :     0.002157
107 H s       :     0.636821  s :     0.636821
      pz      :     0.090922  p :     0.383143
      px      :     0.176206
      py      :     0.116015
      dz2     :     0.010104  d :     0.100184
      dxz     :     0.025844
      dyz     :     0.003451
      dx2y2   :     0.029511
      dxy     :     0.031273
108 H s       :     0.614898  s :     0.614898
      pz      :     0.193849  p :     0.392778
      px      :     0.080424
      py      :     0.118505
      dz2     :     0.033425  d :     0.093919
      dxz     :     0.020612
      dyz     :     0.027378
      dx2y2   :     0.006968
      dxy     :     0.005536
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
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      6.1503     6.0000    -0.1503     3.9135     3.9135    -0.0000
  1 H      0.8256     1.0000     0.1744     0.9736     0.9736    -0.0000
  2 H      0.8417     1.0000     0.1583     0.9526     0.9526    -0.0000
  3 C      6.4921     6.0000    -0.4921     3.5397     3.5397    -0.0000
  4 H      0.8279     1.0000     0.1721     0.9684     0.9684    -0.0000
  5 H      0.7762     1.0000     0.2238     0.9350     0.9350    -0.0000
  6 C      6.0950     6.0000    -0.0950     3.4094     3.4094    -0.0000
  7 H      0.8434     1.0000     0.1566     1.0378     1.0378    -0.0000
  8 H      0.8501     1.0000     0.1499     0.9902     0.9902     0.0000
  9 C      6.4293     6.0000    -0.4293     3.3293     3.3293     0.0000
 10 H      0.7587     1.0000     0.2413     0.8861     0.8861     0.0000
 11 H      0.7210     1.0000     0.2790     0.9061     0.9061     0.0000
 12 O      8.4022     8.0000    -0.4022     1.6305     1.6305    -0.0000
 13 H      0.8392     1.0000     0.1608     1.0995     1.0995     0.0000
 14 O      8.4862     8.0000    -0.4862     2.0329     2.0329    -0.0000
 15 H      0.7024     1.0000     0.2976     0.9071     0.9071    -0.0000
 16 O      8.5081     8.0000    -0.5081     1.9984     1.9984    -0.0000
 17 H      0.7689     1.0000     0.2311     1.0003     1.0003     0.0000
 18 H      0.7015     1.0000     0.2985     0.9517     0.9517    -0.0000
 19 O      8.6135     8.0000    -0.6135     1.9743     1.9743     0.0000
 20 H      0.6613     1.0000     0.3387     0.9181     0.9181     0.0000
 21 H      0.7277     1.0000     0.2723     0.9301     0.9301    -0.0000
 22 O      8.5102     8.0000    -0.5102     2.0464     2.0464     0.0000
 23 H      0.7400     1.0000     0.2600     0.9575     0.9575     0.0000
 24 H      0.7765     1.0000     0.2235     1.0132     1.0132    -0.0000
 25 O      8.7545     8.0000    -0.7545     2.0494     2.0494    -0.0000
 26 H      0.6208     1.0000     0.3792     0.8462     0.8462    -0.0000
 27 H      0.6544     1.0000     0.3456     0.9123     0.9123    -0.0000
 28 O      8.6278     8.0000    -0.6278     1.9780     1.9780    -0.0000
 29 H      0.6712     1.0000     0.3288     0.9243     0.9243     0.0000
 30 H      0.7293     1.0000     0.2707     0.9602     0.9602    -0.0000
 31 O      8.5096     8.0000    -0.5096     1.9397     1.9397    -0.0000
 32 H      0.7694     1.0000     0.2306     0.9726     0.9726     0.0000
 33 H      0.7056     1.0000     0.2944     0.9415     0.9415     0.0000
 34 O      8.5155     8.0000    -0.5155     1.9876     1.9876     0.0000
 35 H      0.7568     1.0000     0.2432     0.9709     0.9709     0.0000
 36 H      0.7092     1.0000     0.2908     0.9453     0.9453     0.0000
 37 O      8.7430     8.0000    -0.7430     1.7887     1.7887     0.0000
 38 H      0.6245     1.0000     0.3755     0.8869     0.8869     0.0000
 39 H      0.6395     1.0000     0.3605     0.9037     0.9037     0.0000
 40 O      8.5754     8.0000    -0.5754     1.9071     1.9071    -0.0000
 41 H      0.6873     1.0000     0.3127     0.9533     0.9533    -0.0000
 42 H      0.7299     1.0000     0.2701     0.9691     0.9691     0.0000
 43 O      8.5783     8.0000    -0.5783     1.9167     1.9167     0.0000
 44 H      0.6769     1.0000     0.3231     0.9462     0.9462     0.0000
 45 H      0.7540     1.0000     0.2460     1.0029     1.0029    -0.0000
 46 O      8.6846     8.0000    -0.6846     1.8017     1.8017    -0.0000
 47 H      0.6774     1.0000     0.3226     0.9547     0.9547    -0.0000
 48 H      0.6835     1.0000     0.3165     0.9067     0.9067    -0.0000
 49 O      8.5648     8.0000    -0.5648     2.0381     2.0381     0.0000
 50 H      0.7052     1.0000     0.2948     0.9343     0.9343    -0.0000
 51 H      0.7194     1.0000     0.2806     0.9425     0.9425     0.0000
 52 O      8.5680     8.0000    -0.5680     1.9263     1.9263    -0.0000
 53 H      0.7479     1.0000     0.2521     0.9603     0.9603    -0.0000
 54 H      0.6741     1.0000     0.3259     0.9159     0.9159    -0.0000
 55 O      8.5505     8.0000    -0.5505     1.8806     1.8806     0.0000
 56 H      0.6901     1.0000     0.3099     0.9142     0.9142    -0.0000
 57 H      0.7286     1.0000     0.2714     0.9479     0.9479    -0.0000
 58 O      8.6138     8.0000    -0.6138     1.8903     1.8903     0.0000
 59 H      0.6668     1.0000     0.3332     0.9019     0.9019    -0.0000
 60 H      0.6904     1.0000     0.3096     0.9123     0.9123     0.0000
 61 O      8.6151     8.0000    -0.6151     1.8763     1.8763     0.0000
 62 H      0.7520     1.0000     0.2480     0.9708     0.9708     0.0000
 63 H      0.6596     1.0000     0.3404     0.9638     0.9638    -0.0000
 64 O      8.5965     8.0000    -0.5965     1.8108     1.8108    -0.0000
 65 H      0.7570     1.0000     0.2430     0.9749     0.9749    -0.0000
 66 H      0.6347     1.0000     0.3653     0.9009     0.9009    -0.0000
 67 O      8.5906     8.0000    -0.5906     1.8589     1.8589    -0.0000
 68 H      0.6996     1.0000     0.3004     0.9478     0.9478    -0.0000
 69 H      0.7145     1.0000     0.2855     0.9557     0.9557     0.0000
 70 O      8.6463     8.0000    -0.6463     1.8422     1.8422    -0.0000
 71 H      0.6797     1.0000     0.3203     0.9421     0.9421    -0.0000
 72 H      0.6871     1.0000     0.3129     0.9753     0.9753    -0.0000
 73 O      8.4539     8.0000    -0.4539     1.9894     1.9894    -0.0000
 74 H      0.7429     1.0000     0.2571     0.9474     0.9474    -0.0000
 75 H      0.7821     1.0000     0.2179     0.9933     0.9933     0.0000
 76 O      8.3498     8.0000    -0.3498     2.0875     2.0875    -0.0000
 77 H      0.8007     1.0000     0.1993     0.9999     0.9999    -0.0000
 78 H      0.7768     1.0000     0.2232     0.9937     0.9937    -0.0000
 79 O      8.6013     8.0000    -0.6013     1.8552     1.8552    -0.0000
 80 H      0.6840     1.0000     0.3160     0.9093     0.9093    -0.0000
 81 H      0.7034     1.0000     0.2966     0.9353     0.9353    -0.0000
 82 O      8.6652     8.0000    -0.6652     1.7570     1.7570    -0.0000
 83 H      0.6637     1.0000     0.3363     0.9356     0.9356     0.0000
 84 H      0.7001     1.0000     0.2999     0.9589     0.9589     0.0000
 85 O      8.6542     8.0000    -0.6542     1.8035     1.8035     0.0000
 86 H      0.6285     1.0000     0.3715     0.8715     0.8715    -0.0000
 87 H      0.6796     1.0000     0.3204     0.9157     0.9157     0.0000
 88 O      8.5955     8.0000    -0.5955     1.8715     1.8715    -0.0000
 89 H      0.7539     1.0000     0.2461     0.9927     0.9927     0.0000
 90 H      0.6637     1.0000     0.3363     0.9124     0.9124    -0.0000
 91 O      8.5170     8.0000    -0.5170     1.8701     1.8701     0.0000
 92 H      0.6968     1.0000     0.3032     0.9320     0.9320     0.0000
 93 H      0.7945     1.0000     0.2055     0.9716     0.9716     0.0000
 94 O      8.6698     8.0000    -0.6698     1.8269     1.8269     0.0000
 95 H      0.7183     1.0000     0.2817     0.9765     0.9765     0.0000
 96 H      0.6693     1.0000     0.3307     0.9159     0.9159    -0.0000
 97 O      8.5405     8.0000    -0.5405     1.9028     1.9028     0.0000
 98 H      0.7483     1.0000     0.2517     0.9775     0.9775     0.0000
 99 H      0.7199     1.0000     0.2801     0.9902     0.9902    -0.0000
100 O      8.5204     8.0000    -0.5204     1.9132     1.9132    -0.0000
101 H      0.7683     1.0000     0.2317     1.0283     1.0283    -0.0000
102 H      0.7135     1.0000     0.2865     0.9411     0.9411     0.0000
103 O      8.4821     8.0000    -0.4821     1.9411     1.9411    -0.0000
104 H      0.6776     1.0000     0.3224     0.9248     0.9248    -0.0000
105 H      0.8047     1.0000     0.1953     1.0189     1.0189    -0.0000
106 O      8.5388     8.0000    -0.5388     1.9091     1.9091     0.0000
107 H      0.7459     1.0000     0.2541     0.9693     0.9693     0.0000
108 H      0.6956     1.0000     0.3044     0.9245     0.9245    -0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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 ) :   1.0033 B(  0-C ,  2-H ) :   0.9481 B(  0-C ,  3-C ) :   0.8602 
B(  0-C , 14-O ) :   0.9257 B(  3-C ,  4-H ) :   0.9903 B(  3-C ,  5-H ) :   1.0122 
B(  3-C ,  6-C ) :   0.7092 B(  6-C ,  7-H ) :   1.0564 B(  6-C ,  8-H ) :   1.0501 
B(  6-C ,  9-C ) :   0.5773 B(  9-C , 10-H ) :   0.9481 B(  9-C , 11-H ) :   0.9699 
B(  9-C , 12-O ) :   0.6425 B( 12-O , 13-H ) :   0.9739 B( 14-O , 15-H ) :   0.9876 
B( 14-O , 16-O ) :   0.1584 B( 15-H , 16-O ) :  -0.1120 B( 16-O , 17-H ) :   0.9502 
B( 16-O , 18-H ) :   0.9399 B( 19-O , 20-H ) :   0.8913 B( 19-O , 21-H ) :   0.9207 
B( 22-O , 23-H ) :   0.9500 B( 22-O , 24-H ) :   0.9540 B( 25-O , 26-H ) :   0.8683 
B( 25-O , 27-H ) :   0.8955 B( 25-O , 49-O ) :   0.1096 B( 28-O , 29-H ) :   0.8600 
B( 28-O , 30-H ) :   0.9070 B( 31-O , 32-H ) :   0.9598 B( 31-O , 33-H ) :   0.9330 
B( 34-O , 35-H ) :   0.9556 B( 34-O , 36-H ) :   0.9396 B( 37-O , 38-H ) :   0.8785 
B( 37-O , 39-H ) :   0.8395 B( 40-O , 41-H ) :   0.9415 B( 40-O , 42-H ) :   0.9284 
B( 43-O , 44-H ) :   0.9380 B( 43-O , 45-H ) :   0.9625 B( 46-O , 47-H ) :   0.8744 
B( 46-O , 48-H ) :   0.8568 B( 49-O , 50-H ) :   0.9432 B( 49-O , 51-H ) :   0.9501 
B( 52-O , 53-H ) :   0.9459 B( 52-O , 54-H ) :   0.9123 B( 55-O , 56-H ) :   0.9094 
B( 55-O , 57-H ) :   0.9433 B( 58-O , 59-H ) :   0.8420 B( 58-O , 60-H ) :   0.9166 
B( 61-O , 62-H ) :   0.9589 B( 61-O , 63-H ) :   0.8678 B( 64-O , 65-H ) :   0.9366 
B( 64-O , 66-H ) :   0.7849 B( 67-O , 68-H ) :   0.9000 B( 67-O , 69-H ) :   0.9456 
B( 70-O , 71-H ) :   0.9331 B( 70-O , 72-H ) :   0.9031 B( 73-O , 74-H ) :   0.9313 
B( 73-O , 75-H ) :   0.9833 B( 76-O , 77-H ) :   0.9810 B( 76-O , 78-H ) :   0.9693 
B( 79-O , 80-H ) :   0.8952 B( 79-O , 81-H ) :   0.9302 B( 82-O , 83-H ) :   0.8561 
B( 82-O , 84-H ) :   0.8922 B( 85-O , 86-H ) :   0.8664 B( 85-O , 87-H ) :   0.9004 
B( 88-O , 89-H ) :   0.9459 B( 88-O , 90-H ) :   0.8979 B( 91-O , 92-H ) :   0.9185 
B( 91-O , 93-H ) :   0.9451 B( 94-O , 95-H ) :   0.9360 B( 94-O , 96-H ) :   0.8567 
B( 97-O , 98-H ) :   0.9134 B( 97-O , 99-H ) :   0.9125 B(100-O ,101-H ) :   0.9700 
B(100-O ,102-H ) :   0.9299 B(103-O ,104-H ) :   0.9107 B(103-O ,105-H ) :   0.9667 
B(106-O ,107-H ) :   0.9530 B(106-O ,108-H ) :   0.9025 

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

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

Total SCF time: 0 days 0 hours 10 min 57 sec 

Total time                  ....     657.894 sec
Sum of individual times     ....     638.966 sec  ( 97.1%)

Fock matrix formation       ....     570.067 sec  ( 86.7%)
  Split-RI-J                ....      46.098 sec  (  8.1% of F)
  Chain of spheres X        ....     484.334 sec  ( 85.0% of F)
  XC integration            ....      32.328 sec  (  5.7% of F)
    Basis function eval.    ....       5.728 sec  ( 17.7% of XC)
    Density eval.           ....      13.532 sec  ( 41.9% of XC)
    XC-Functional eval.     ....       0.287 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.127 sec  ( 25.1% of XC)
Diagonalization             ....      11.285 sec  (  1.7%)
Density matrix formation    ....       2.000 sec  (  0.3%)
Population analysis         ....       3.654 sec  (  0.6%)
Initial guess               ....       5.927 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.724 sec  (  1.8%)
SOSCF solution              ....      11.322 sec  (  1.7%)
Grid generation             ....      22.987 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1153.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2845.393994104770
-------------------------   --------------------



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

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 24.7 sec)
RI-J gradient            (SHARK) ... done ( 10.9 sec)
COSX-gradient                    ... done (132.4 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1548 FIXED CARTESIAN COORDINATES
   1   C   :   -0.029773325    0.011115218    0.006041675
   2   H   :   -0.005510740   -0.008035011    0.005985899
   3   H   :   -0.005938015    0.005334754   -0.007884225
   4   C   :   -0.003084742   -0.001994820   -0.043107171
   5   H   :    0.006904363   -0.029508836    0.002483595
   6   H   :    0.013317607    0.007206249    0.015627481
   7   C   :   -0.014084492    0.019182533    0.026159197
   8   H   :    0.003197779    0.000401949   -0.003402768
   9   H   :   -0.003242744   -0.004233625   -0.004325868
  10   C   :    0.013162456   -0.040886822    0.045555715
  11   H   :    0.012466426   -0.001335716    0.003860771
  12   H   :   -0.034224751    0.022640648   -0.047009656
  13   O   :    0.038523866   -0.000134519   -0.034567965
  14   H   :   -0.018248693    0.014552264    0.013821911
  15   O   :    0.028276473    0.010461462    0.021084026
  16   H   :   -0.005684094    0.002034502   -0.003159483
  17   O   :    0.008988053   -0.029853319   -0.010452433
  18   H   :   -0.010446092    0.005985246   -0.002739286
  19   H   :    0.002201205    0.027158902    0.006421760
  20   O   :   -0.000717254   -0.004785390    0.016305272
  21   H   :    0.002747224    0.005570924   -0.006593810
  22   H   :    0.003047530    0.003704229   -0.014193392
  23   O   :   -0.007622070    0.012849041    0.028998344
  24   H   :   -0.025161145   -0.006506158    0.016053298
  25   H   :    0.032251283   -0.015001775   -0.040104776
  26   O   :    0.009686373    0.008584208   -0.021021808
  27   H   :    0.005428710   -0.010891807    0.012960617
  28   H   :   -0.013023965    0.008439436    0.009690882
  29   O   :    0.012419347   -0.016701537   -0.023595168
  30   H   :   -0.018679381    0.006231355   -0.010704869
  31   H   :    0.000997502    0.008922394    0.024237224
  32   O   :    0.003042166   -0.031171023   -0.007136158
  33   H   :    0.010814886    0.003460539    0.000217599
  34   H   :   -0.006784864    0.022714928    0.009077323
  35   O   :    0.006263391   -0.013418374    0.004765842
  36   H   :   -0.002073750    0.012516023   -0.001463588
  37   H   :   -0.018471452   -0.000599920   -0.001056395
  38   O   :    0.000702043    0.043679535    0.035599265
  39   H   :    0.003078356   -0.008783508   -0.054607425
  40   H   :    0.008978291   -0.025748996    0.029342718
  41   O   :    0.009792535   -0.000771930    0.024491801
  42   H   :   -0.004989076   -0.004444601   -0.029348345
  43   H   :   -0.001170862    0.001065551    0.005910038
  44   O   :    0.005111870   -0.005913980    0.000146304
  45   H   :    0.000042805   -0.000538925   -0.005119144
  46   H   :    0.007095094    0.002338295   -0.002696968
  47   O   :   -0.031888355   -0.004752897   -0.005490320
  48   H   :   -0.000323978    0.005452017   -0.003883082
  49   H   :    0.022222162    0.002391343    0.003260525
  50   O   :    0.003488918   -0.009912687    0.003074146
  51   H   :   -0.009973319    0.009198790   -0.002994281
  52   H   :    0.003255936    0.010865286   -0.003629016
  53   O   :    0.021002132    0.014828167   -0.009545402
  54   H   :   -0.007123064    0.001285076    0.013383356
  55   H   :   -0.006476100   -0.016266907   -0.003833977
  56   O   :   -0.000655313   -0.002939535    0.012676508
  57   H   :   -0.003348157   -0.027346153    0.016385488
  58   H   :    0.012752620    0.035639548   -0.013507694
  59   O   :   -0.002723500    0.052143272    0.001746311
  60   H   :    0.002070574   -0.006852696   -0.014929968
  61   H   :   -0.008515811   -0.058678231    0.022471987
  62   O   :   -0.021229945   -0.000754752   -0.028292611
  63   H   :    0.018459659   -0.004859522    0.024172034
  64   H   :   -0.000662530   -0.005264518    0.006788414
  65   O   :   -0.013438394   -0.011549921   -0.000342964
  66   H   :   -0.004750346    0.008560616   -0.004211759
  67   H   :    0.002385289   -0.004311640    0.009698615
  68   O   :    0.013939746   -0.000196493    0.041369069
  69   H   :    0.002290547    0.017157839   -0.009904160
  70   H   :   -0.020362686   -0.017018723   -0.033849474
  71   O   :   -0.011324721    0.001501946    0.009466601
  72   H   :    0.007051678   -0.022090323   -0.017833076
  73   H   :    0.005196442    0.018565011    0.006325337
  74   O   :   -0.002931908    0.022028293   -0.012987293
  75   H   :   -0.009465072   -0.021125996   -0.012852393
  76   H   :    0.020126233    0.004300185    0.024772100
  77   O   :    0.033205304   -0.001469001    0.009658291
  78   H   :   -0.036610912   -0.004187748   -0.021239630
  79   H   :   -0.003728444    0.001784194    0.009424016
  80   O   :   -0.006977136   -0.012917457    0.008688426
  81   H   :    0.012479180   -0.000731322   -0.003513615
  82   H   :   -0.000565008    0.001900997   -0.011548693
  83   O   :   -0.003159044    0.010107948   -0.004523216
  84   H   :    0.002509468   -0.007904268   -0.006728635
  85   H   :    0.005926245    0.002929762    0.011560096
  86   O   :    0.013316586   -0.020853104    0.000982198
  87   H   :    0.004983848    0.003186054    0.001060828
  88   H   :   -0.000237431    0.011372962   -0.007104186
  89   O   :    0.012488213   -0.015580808    0.028760849
  90   H   :    0.002286290   -0.001626918   -0.013880233
  91   H   :   -0.001429535    0.008584500   -0.001965635
  92   O   :   -0.001013614    0.022644067    0.026983000
  93   H   :   -0.012400262    0.010633838    0.006827118
  94   H   :    0.004589466   -0.029773387   -0.030673007
  95   O   :   -0.008426363   -0.001474488   -0.006866794
  96   H   :   -0.010376687   -0.001788613   -0.000123110
  97   H   :    0.013329493   -0.004470171    0.003041937
  98   O   :    0.015952112   -0.027791728    0.019323821
  99   H   :   -0.012780939    0.023751411   -0.007867596
 100   H   :   -0.006439761    0.005366644    0.001803036
 101   O   :    0.003206331    0.006301913   -0.012633967
 102   H   :   -0.003417548   -0.004613260   -0.002049133
 103   H   :   -0.000773543    0.010723707    0.016587722
 104   O   :    0.014365859   -0.037563995    0.004338126
 105   H   :   -0.009927729    0.030499237   -0.008447431
 106   H   :   -0.006930453   -0.001345504   -0.004630900
 107   O   :   -0.019514972   -0.007632911    0.009390295
 108   H   :    0.001811074   -0.000311560    0.006628075
 109   H   :    0.009550866    0.014623563   -0.019526558
 110   Q   :    0.149413120   -0.216528943   -0.060588984
 111   Q   :    0.104895837    0.234057677    0.139022997
 112   Q   :   -0.269036115   -0.016911431   -0.082579500
 113   Q   :   -0.205118868   -0.173808952   -0.096515948
 114   Q   :   -0.043583836    0.273779613    0.080453416
 115   Q   :    0.259732187   -0.108499190    0.033856486
 116   Q   :   -0.067061917   -0.264335316   -0.112719621
 117   Q   :    0.240129058    0.115438397    0.045870728
 118   Q   :   -0.171972579    0.148309846    0.065548505
 119   Q   :   -0.050872144   -0.036673332   -0.285163570
 120   Q   :    0.203978612   -0.116624862    0.159465315
 121   Q   :   -0.155038418    0.161442094    0.125024819
 122   Q   :   -0.141887420   -0.142226165   -0.206841985
 123   Q   :    0.013787082   -0.092689509    0.264243988
 124   Q   :    0.121939440    0.232914906   -0.063604652
 125   Q   :    0.109827191   -0.030642122    0.262212596
 126   Q   :   -0.249555803   -0.131835340   -0.096130958
 127   Q   :    0.145332409    0.162743739   -0.166958852
 128   Q   :    0.005786505    0.212896183    0.104761718
 129   Q   :    0.122371541   -0.217826095    0.008104671
 130   Q   :   -0.123559487    0.009100800   -0.105539055
 131   Q   :    0.157612985   -0.224486824    0.046057960
 132   Q   :   -0.227391478   -0.007247606   -0.161661345
 133   Q   :    0.067147915    0.231258420    0.107932048
 134   Q   :   -0.159322721   -0.098448031   -0.212022100
 135   Q   :    0.211552475   -0.119547362    0.097696672
 136   Q   :   -0.057531773    0.210598503    0.108470670
 137   Q   :   -0.032642945    0.238646382   -0.205206812
 138   Q   :    0.001310588   -0.281289280   -0.121575157
 139   Q   :    0.045177243    0.046765518    0.330077745
 140   Q   :    0.186793226   -0.226144389   -0.006127243
 141   Q   :   -0.268799539   -0.028498995    0.100950980
 142   Q   :    0.083020421    0.245262176   -0.101187931
 143   Q   :   -0.135703049   -0.010392004   -0.259404708
 144   Q   :    0.200881320   -0.139782474    0.064576685
 145   Q   :   -0.075434619    0.148737616    0.201060922
 146   Q   :   -0.145014139   -0.111108969   -0.203622672
 147   Q   :    0.266782520    0.103841458   -0.007759292
 148   Q   :   -0.122112874    0.010152808    0.212296247
 149   Q   :   -0.215637796   -0.001144400   -0.084212728
 150   Q   :    0.162248293   -0.212136233    0.113664262
 151   Q   :    0.070233889    0.201986943   -0.022359834
 152   Q   :   -0.129539565    0.118046016   -0.203585459
 153   Q   :    0.017018311    0.072123219    0.264322832
 154   Q   :    0.113685966   -0.175828400   -0.060468038
 155   Q   :   -0.171800092   -0.119661401    0.209377400
 156   Q   :    0.314780743    0.034852191    0.097459011
 157   Q   :   -0.147743902    0.082617900   -0.321302803
 158   Q   :   -0.155706135    0.250036007   -0.000800656
 159   Q   :    0.132772974   -0.124167389    0.237200130
 160   Q   :    0.019161110   -0.129945672   -0.233402558
 161   Q   :    0.151306498    0.246167428    0.011351823
 162   Q   :    0.112014017   -0.271973658    0.000751213
 163   Q   :   -0.265872072    0.027825927    0.001544225
 164   Q   :   -0.272808865   -0.024972870   -0.115987954
 165   Q   :    0.111048956    0.160412462    0.197636653
 166   Q   :    0.160011189   -0.139053432   -0.087536419
 167   Q   :    0.060439056    0.115621086   -0.261611886
 168   Q   :   -0.030074707   -0.306364675    0.015315764
 169   Q   :   -0.025010721    0.185664408    0.240777042
 170   Q   :   -0.145322634    0.162747048   -0.135321551
 171   Q   :   -0.094103697   -0.173186012    0.190433640
 172   Q   :    0.243536878    0.010050011   -0.046364659
 173   Q   :   -0.197980311   -0.152565169    0.016995587
 174   Q   :   -0.012470362    0.243115063   -0.103022334
 175   Q   :    0.214856745   -0.092822884    0.097852258
 176   Q   :   -0.244423508    0.062798767    0.112235136
 177   Q   :    0.208675501   -0.077201669    0.100576138
 178   Q   :    0.021420077    0.006418400   -0.202755867
 179   Q   :   -0.027709514    0.077892533    0.243613752
 180   Q   :   -0.181564561   -0.172243840   -0.168455781
 181   Q   :    0.208345268    0.088166543   -0.079055489
 182   Q   :    0.117511492   -0.155557887   -0.197510141
 183   Q   :   -0.204264294    0.193641420   -0.025622693
 184   Q   :    0.083444160   -0.037951485    0.223905030
 185   Q   :    0.124690344   -0.184939523    0.175250306
 186   Q   :    0.083914704    0.083068860   -0.265489377
 187   Q   :   -0.199352819    0.096012782    0.089619042
 188   Q   :   -0.198243419   -0.167502489    0.137306530
 189   Q   :   -0.012785420    0.061378523   -0.288634136
 190   Q   :    0.203317656    0.099599434    0.152707389
 191   Q   :    0.136890014   -0.061196144   -0.218178419
 192   Q   :   -0.203681165   -0.165430504    0.111013245
 193   Q   :    0.056359234    0.233573016    0.110140924
 194   Q   :    0.299436022    0.059974468    0.058893560
 195   Q   :   -0.129415116   -0.250665665    0.078302859
 196   Q   :   -0.170680331    0.193380379   -0.143391790
 197   Q   :    0.135039773    0.210869230   -0.002705693
 198   Q   :   -0.264480500   -0.084457959   -0.155582907
 199   Q   :    0.124243242   -0.139228512    0.153080782
 200   Q   :    0.174973060   -0.202166821    0.017739540
 201   Q   :   -0.247110654    0.022073749   -0.114904279
 202   Q   :    0.066429904    0.183427599    0.094152033
 203   Q   :   -0.023649136    0.267342547   -0.012773383
 204   Q   :   -0.141649302   -0.171333305   -0.174077242
 205   Q   :    0.159741516   -0.089592549    0.199591377
 206   Q   :   -0.060608436   -0.271970219    0.212151681
 207   Q   :   -0.252394337    0.101275549   -0.144655587
 208   Q   :    0.319606953    0.169375138   -0.065586351
 209   Q   :    0.025043344   -0.025811641    0.294822162
 210   Q   :   -0.247839281    0.036073627   -0.125663900
 211   Q   :    0.226057916   -0.015061979   -0.181359559
 212   Q   :   -0.199611263    0.199848189    0.044665109
 213   Q   :    0.046353660   -0.200451562    0.199947858
 214   Q   :    0.152932945   -0.001952881   -0.243394881
 215   Q   :    0.023121589   -0.141845458   -0.212142549
 216   Q   :   -0.098050251    0.219733436    0.032773834
 217   Q   :    0.072027423   -0.075837011    0.170178041
 218   Q   :   -0.009847265   -0.294930961    0.121153841
 219   Q   :    0.041084774    0.009791186   -0.291292070
 220   Q   :   -0.027547422    0.275843200    0.161906009
 221   Q   :   -0.100592663    0.054140556   -0.237303203
 222   Q   :    0.190384795   -0.124742490    0.098254049
 223   Q   :   -0.090072403    0.071701493    0.140920244
 224   Q   :   -0.212664872   -0.180914492    0.065938161
 225   Q   :   -0.050991000    0.266371297   -0.110725348
 226   Q   :    0.268391385   -0.092628271    0.037992752
 227   Q   :    0.004835312   -0.044500412   -0.290399444
 228   Q   :   -0.113987046    0.247844014    0.125486477
 229   Q   :    0.107875094   -0.197343720    0.157398939
 230   Q   :    0.053246064   -0.146220840   -0.263813866
 231   Q   :    0.214152148   -0.060244366    0.224025505
 232   Q   :   -0.267971533    0.204753237    0.044581632
 233   Q   :    0.132602700    0.241270781   -0.018320298
 234   Q   :    0.071320089   -0.213598019    0.128273454
 235   Q   :   -0.198521283   -0.022886677   -0.117598567
 236   Q   :    0.278423695    0.069514898   -0.033682234
 237   Q   :   -0.198439473    0.171186505    0.092164054
 238   Q   :   -0.075739399   -0.229873419   -0.050429175
 239   Q   :    0.163715443   -0.194417765    0.073151141
 240   Q   :    0.004247950    0.269467366    0.051653235
 241   Q   :   -0.155569089   -0.064308917   -0.132110837
 242   Q   :    0.124485042   -0.026694809    0.248822234
 243   Q   :   -0.253154775    0.092715363   -0.059001284
 244   Q   :    0.118826036   -0.062428844   -0.170401659
 245   Q   :    0.106104625   -0.083541869   -0.238310317
 246   Q   :    0.135064357    0.058539239    0.231157470
 247   Q   :   -0.238073826    0.019196996    0.015512566
 248   Q   :    0.143394726   -0.242834568   -0.019158593
 249   Q   :   -0.244711290    0.030989850    0.086165516
 250   Q   :    0.102893547    0.209691201   -0.065123009
 251   Q   :   -0.249921654    0.018327629    0.109992906
 252   Q   :    0.236967060    0.054636349    0.091425549
 253   Q   :    0.013789916   -0.075737427   -0.197786219
 254   Q   :   -0.174363376    0.189806870    0.099778795
 255   Q   :    0.283702160    0.038288161   -0.008745536
 256   Q   :   -0.111952734   -0.220230835   -0.097491679
 257   Q   :   -0.142277920    0.138977832   -0.188735937
 258   Q   :   -0.014673934   -0.298188599    0.001689276
 259   Q   :    0.158481662    0.158627190    0.176324507
 260   Q   :    0.255396251   -0.049553977    0.153648513
 261   Q   :   -0.166762974   -0.245242357   -0.109875341
 262   Q   :   -0.096010497    0.297431998   -0.048601187
 263   Q   :   -0.076219688   -0.221339879    0.103946818
 264   Q   :    0.028829820    0.091995869   -0.236330022
 265   Q   :    0.054011385    0.132715560    0.137690168
 266   Q   :   -0.273806376   -0.068169661    0.102732643
 267   Q   :    0.073584635    0.015662717   -0.280175552
 268   Q   :    0.203274518    0.045303367    0.180618876
 269   Q   :    0.197194080    0.164378732   -0.091898806
 270   Q   :    0.021178954   -0.293973469   -0.094132683
 271   Q   :   -0.223658244    0.115241972    0.173937346
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 553   Q   :   -0.152872546    0.232694371    0.076700170
 554   Q   :   -0.131776170    0.157641778    0.187750370
 555   Q   :    0.044399017    0.062431837   -0.299441874
 556   Q   :    0.087344692   -0.218474923    0.095970675
 557   Q   :   -0.284711116   -0.032708371    0.054206064
 558   Q   :    0.127460953   -0.163698776   -0.243541525
 559   Q   :    0.164278392    0.184807180    0.196814511
 560   Q   :    0.045540593   -0.106550280   -0.277127998
 561   Q   :   -0.012891661   -0.191009964    0.218150437
 562   Q   :   -0.029782573    0.301527070    0.062101618
 563   Q   :    0.095132102   -0.241372179   -0.089637568
 564   Q   :   -0.280529938    0.085951616    0.054534630
 565   Q   :    0.179663784    0.163133205    0.041140835
 566   Q   :   -0.231409475    0.083652731   -0.031637335
 567   Q   :    0.221605652    0.085031076   -0.125807451
 568   Q   :    0.020783862   -0.180637350    0.163867712
 569   Q   :   -0.116015247   -0.008416764    0.220479995
 570   Q   :   -0.037089364   -0.158055334   -0.233041439
 571   Q   :    0.156029163    0.159491370    0.015310502
 572   Q   :   -0.180679377    0.181528608    0.197175138
 573   Q   :    0.276380205    0.072460161    0.004680150
 574   Q   :   -0.097139500   -0.243198193   -0.200675840
 575   Q   :   -0.142637326   -0.121493555   -0.192967828
 576   Q   :   -0.099789487   -0.024673839    0.279278559
 577   Q   :    0.240178422    0.149861050   -0.080454593
 578   Q   :    0.219615401   -0.119597107   -0.067028673
 579   Q   :   -0.246953578   -0.091460194    0.085829010
 580   Q   :    0.011664276    0.206577295   -0.014820868
 581   Q   :    0.026465446   -0.071345704   -0.226970211
 582   Q   :    0.136311849    0.290634535    0.090438532
 583   Q   :   -0.164544042   -0.210954861    0.148205343
 584   Q   :   -0.059178168   -0.212488460    0.145268899
 585   Q   :   -0.072762325    0.074967049   -0.276349475
 586   Q   :    0.140999974    0.128461362    0.131083614
 587   Q   :   -0.229855396    0.091750000   -0.118759901
 588   Q   :    0.027392457   -0.285169240    0.028975506
 589   Q   :    0.191039008    0.195812978    0.086428491
 590   Q   :    0.106172091   -0.232426810    0.051140087
 591   Q   :   -0.275293841    0.059951441    0.001350411
 592   Q   :    0.164832822    0.164867690   -0.060303701
 593   Q   :    0.005630474    0.254931112   -0.097055366
 594   Q   :   -0.167742216   -0.099537825    0.160884151
 595   Q   :    0.174280784   -0.149881405   -0.061160343
 596   Q   :   -0.146019701    0.209337254   -0.046811659
 597   Q   :    0.162706864   -0.135612670   -0.160625437
 598   Q   :   -0.018844060   -0.076072593    0.214904893
 599   Q   :   -0.114033292    0.175861108   -0.131449947
 600   Q   :    0.184986598   -0.038141643    0.129123220
 601   Q   :   -0.066236882   -0.153123128   -0.015152115
 602   Q   :   -0.018517455    0.195248169   -0.193330381
 603   Q   :   -0.011635916    0.047306323    0.283404061
 604   Q   :    0.033451998   -0.246197469   -0.093792772
 605   Q   :   -0.228284864   -0.110049380   -0.009402107
 606   Q   :    0.099469448    0.206043478    0.164801348
 607   Q   :    0.124591906   -0.090225593   -0.167057040
 608   Q   :   -0.227804530    0.093266328    0.064764202
 609   Q   :    0.068323354   -0.232001836   -0.095139642
 610   Q   :    0.179357254    0.149220520    0.018114926
 611   Q   :   -0.043874340    0.163779954   -0.233541762
 612   Q   :    0.134299192    0.053818798    0.229264401
 613   Q   :   -0.081200425   -0.217404186   -0.004867863
 614   Q   :   -0.176932485   -0.078048404    0.182373705
 615   Q   :   -0.033303564   -0.021928306   -0.261616109
 616   Q   :    0.199881500    0.113496439    0.081257523
 617   Q   :    0.245838099   -0.121352485    0.072406414
 618   Q   :   -0.026516528    0.304049165   -0.058788404
 619   Q   :   -0.232305845   -0.187002588   -0.011584414
 620   Q   :   -0.085886068    0.262893004   -0.071983206
 621   Q   :   -0.156759513   -0.238753294    0.007052845
 622   Q   :    0.238419779   -0.012618690    0.066224953
 623   Q   :   -0.088990385   -0.246118144    0.017943622
 624   Q   :   -0.114293373    0.239358377    0.069114915
 625   Q   :    0.188399980    0.015368368   -0.080908281

Difference to translation invariance:
           :    0.0000254324    0.0000193306    0.0005834912

Difference to rotation invariance:
           :    0.0176562519   -0.0094547177   -0.0003956875

Norm of the cartesian gradient     ...    6.2701161104
RMS gradient                       ...    0.1448021290
MAX gradient                       ...    0.3452699222

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

Total SCF gradient time            ...      209.379 sec

One electron gradient       ....      24.715 sec  ( 11.8%)
RI-J Coulomb gradient       ....      10.898 sec  (  5.2%)
COSX gradient               ....     132.387 sec  ( 63.2%)
XC gradient                 ....      15.604 sec  (  7.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 842.2 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                                         ... final042.orca.gbw
Electron density                                ... final042.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.654059, 19.861316 20.451733)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      2.87973       0.42138       0.74168
Nuclear contribution   :    -14.43990     -16.84806      -3.79748
                        -----------------------------------------
Total Dipole Moment    :    -11.56018     -16.42667      -3.05581
                        -----------------------------------------
Magnitude (a.u.)       :     20.31776
Magnitude (Debye)      :     51.64363



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001810     0.001436     0.001187 
Rotational constants in MHz :    54.253659    43.053986    35.572613 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -10.871534    14.581318    -9.055724 
x,y,z [Debye]:   -27.633244    37.062765   -23.017821 

 

Timings for individual modules:

Sum of individual times         ...      888.815 sec (=  14.814 min)
GTO integral calculation        ...       13.537 sec (=   0.226 min)   1.5 %
SCF iterations                  ...      662.113 sec (=  11.035 min)  74.5 %
SCF Gradient evaluation         ...      213.166 sec (=   3.553 min)  24.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 57 seconds 870 msec
