
                                 *****************
                                 * 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 = final036.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.56  11.46  11.85  #1
| 28>   H  13.04  12.35  12.09  #2
| 29>   H  13.28  10.62  11.86  #3
| 30>   C  11.81  11.65  10.5  #4
| 31>   H  11.23  12.6  10.61  #5
| 32>   H  12.62  11.87  9.8  #6
| 33>   C  10.88  10.41  10.13  #7
| 34>   H  10.33  10.03  11.02  #8
| 35>   H  11.45  9.66  9.65  #9
| 36>   C  9.91  10.81  9.05  #10
| 37>   H  10.43  11.12  8.15  #11
| 38>   H  9.17  11.55  9.43  #12
| 39>   O  9.15  9.61  8.74  #13
| 40>   H  8.59  9.28  9.44  #14
| 41>   O  11.59  11.14  12.88  #15
| 42>   H  11.99  11.25  13.73  #16
| 43>   O  15.45  10.72  10.56  #17
| 44>   H  16.33  10.41  10.25  #18
| 45>   H  15.72  11.45  11.14  #19
| 46>   O  6.38  8.2  7.98  #20
| 47>   H  5.67  8.75  7.57  #21
| 48>   H  6.46  8.58  8.85  #22
| 49>   O  6.77  11.86  11.23  #23
| 50>   H  7.6  12.16  11.72  #24
| 51>   H  6.61  12.43  10.48  #25
| 52>   O  12.02  12.08  16.19  #26
| 53>   H  11.86  11.45  16.92  #27
| 54>   H  12.95  11.85  15.92  #28
| 55>   O  10.93  11.99  5.13  #29
| 56>   H  10.2  11.34  5.01  #30
| 57>   H  10.62  12.7  5.64  #31
| 58>   O  6.23  15.19  8.98  #32
| 59>   H  6.25  14.19  8.78  #33
| 60>   H  6.29  15.55  8.05  #34
| 61>   O  5.75  12.37  8.74  #35
| 62>   H  4.98  11.85  9.14  #36
| 63>   H  6.33  11.72  8.29  #37
| 64>   O  7.33  11.09  6.93  #38
| 65>   H  6.6  10.4  6.78  #39
| 66>   H  8.12  10.57  7.13  #40
| 67>   O  16.19  12.84  12.75  #41
| 68>   H  17.09  12.78  13.08  #42
| 69>   H  16.23  13.57  12.13  #43
| 70>   O  9.99  14.95  9.71  #44
| 71>   H  9.87  14.87  10.65  #45
| 72>   H  10.9  15.25  9.68  #46
| 73>   O  10.84  7.59  7.5  #47
| 74>   H  10.12  6.97  7.8  #48
| 75>   H  10.45  8.4  7.78  #49
| 76>   O  13.19  14.32  7.72  #50
| 77>   H  13.57  13.45  7.87  #51
| 78>   H  12.3  14.16  7.4  #52
| 79>   O  12.92  14.89  10.36  #53
| 80>   H  13.11  14.77  9.43  #54
| 81>   H  13.77  15.27  10.61  #55
| 82>   O  13.01  12.03  2.72  #56
| 83>   H  12.6  12.34  3.54  #57
| 84>   H  12.35  11.59  2.16  #58
| 85>   O  14.45  11.82  7.93  #59
| 86>   H  13.99  11.11  7.48  #60
| 87>   H  14.71  11.49  8.81  #61
| 88>   O  7.18  6.34  5.99  #62
| 89>   H  7.27  7.11  6.61  #63
| 90>   H  7.68  6.57  5.23  #64
| 91>   O  15.53  8.48  12.22  #65
| 92>   H  15.49  9.21  11.58  #66
| 93>   H  15.29  7.65  11.76  #67
| 94>   O  11.81  10.09  18.15  #68
| 95>   H  12.57  9.51  18  #69
| 96>   H  11.06  9.58  17.9  #70
| 97>   O  8.92  12.08  12.99  #71
| 98>   H  9.81  11.75  12.99  #72
| 99>   H  8.59  11.74  13.84  #73
|100>   O  10.82  8.64  14.27  #74
|101>   H  11.54  8.24  14.76  #75
|102>   H  11.06  9.22  13.58  #76
|103>   O  11.94  14.86  16.01  #77
|104>   H  12.11  13.92  15.96  #78
|105>   H  11.65  15.24  15.16  #79
|106>   O  4.48  9.85  6.67  #80
|107>   H  3.9  9.29  6.13  #81
|108>   H  3.96  10.53  7.04  #82
|109>   O  7.83  13.04  4.36  #83
|110>   H  7.06  13.55  4.55  #84
|111>   H  8.03  12.51  5.14  #85
|112>   O  4.75  11.27  13.19  #86
|113>   H  4.33  12.08  13.4  #87
|114>   H  5.52  11.59  12.76  #88
|115>   O  7.1  9.06  10.65  #89
|116>   H  7.32  8.72  11.51  #90
|117>   H  6.83  9.96  10.84  #91
|118>   O  9.06  10.31  4.22  #92
|119>   H  9.12  9.42  3.97  #93
|120>   H  8.88  10.9  3.48  #94
|121>   O  14.64  12.43  14.88  #95
|122>   H  15.01  12.74  14.02  #96
|123>   H  14.96  13.04  15.57  #97
|124>   O  12.89  10.19  6.25  #98
|125>   H  12.98  9.26  5.99  #99
|126>   H  12.09  10.63  5.93  #100
|127>   O  10.14  14.03  7.13  #101
|128>   H  10.03  14.18  8.06  #102
|129>   H  9.89  14.82  6.67  #103
|130>   O  17.82  9.87  9.31  #104
|131>   H  18.65  10.31  8.97  #105
|132>   H  18.13  8.89  9.48  #106
|133>   Q  0.6645  20.98$  9.46$  11.49$
|134>   Q  0.6645  20.86$  8.67$  10.08$
|135>   Q  -1.3290  20.79$  9.33$  10.66$
|136>   Q  0.6645  10.21$  21.32$  8.68$
|137>   Q  0.6645  10.4$  21.29$  10.22$
|138>   Q  -1.3290  9.97$  21.27$  9.48$
|139>   Q  0.6645  7.57$  16.03$  6.32$
|140>   Q  0.6645  6.25$  15.35$  5.84$
|141>   Q  -1.3290  6.72$  15.84$  6.35$
|142>   Q  0.6645  4.96$  1.91$  7.83$
|143>   Q  0.6645  4.18$  3.01$  8.17$
|144>   Q  -1.3290  4.88$  2.66$  8.07$
|145>   Q  0.6645  12.17$  16.86$  7.91$
|146>   Q  0.6645  11.05$  17.6$  8.66$
|147>   Q  -1.3290  11.73$  17.11$  8.6$
|148>   Q  0.6645  8.63$  18.34$  9.22$
|149>   Q  0.6645  9.59$  19.38$  9.1$
|150>   Q  -1.3290  9.34$  18.63$  9$
|151>   Q  0.6645  16.63$  8.35$  13.82$
|152>   Q  0.6645  17.19$  7.28$  14.71$
|153>   Q  -1.3290  17.17$  8.06$  14.36$
|154>   Q  0.6645  12.15$  20.24$  11.04$
|155>   Q  0.6645  12.23$  21.56$  11.76$
|156>   Q  -1.3290  11.85$  20.92$  11.41$
|157>   Q  0.6645  14.71$  2.38$  9.11$
|158>   Q  0.6645  15.85$  2.97$  9.93$
|159>   Q  -1.3290  15.05$  2.69$  9.8$
|160>   Q  0.6645  16.77$  6.75$  18.35$
|161>   Q  0.6645  16.03$  5.91$  17.33$
|162>   Q  -1.3290  16.49$  6.57$  17.6$
|163>   Q  0.6645  18.19$  3.24$  7.45$
|164>   Q  0.6645  17.3$  4.4$  8.22$
|165>   Q  -1.3290  17.52$  3.82$  7.59$
|166>   Q  0.6645  12.84$  15.36$  17.4$
|167>   Q  0.6645  14.23$  15.15$  18.13$
|168>   Q  -1.3290  13.44$  15.42$  18.03$
|169>   Q  0.6645  1.28$  13.58$  7.59$
|170>   Q  0.6645  2.61$  13.99$  8.25$
|171>   Q  -1.3290  2.08$  13.5$  7.79$
|172>   Q  0.6645  4.71$  7.49$  4.3$
|173>   Q  0.6645  5.38$  6.73$  5.57$
|174>   Q  -1.3290  4.78$  7.08$  5.06$
|175>   Q  0.6645  8.18$  2.85$  11.45$
|176>   Q  0.6645  9.5$  1.95$  11.4$
|177>   Q  -1.3290  8.77$  2.34$  11.08$
|178>   Q  0.6645  3.33$  7.64$  15.28$
|179>   Q  0.6645  3.1$  8.75$  16.32$
|180>   Q  -1.3290  3.32$  7.99$  16.09$
|181>   Q  0.6645  8.82$  6.91$  3.26$
|182>   Q  0.6645  7.85$  5.87$  2.97$
|183>   Q  -1.3290  8.07$  6.67$  3.11$
|184>   Q  0.6645  3.16$  16.34$  8.92$
|185>   Q  0.6645  4.29$  15.35$  9.26$
|186>   Q  -1.3290  3.48$  15.61$  9.2$
|187>   Q  0.6645  3.04$  15.93$  11.23$
|188>   Q  0.6645  3.96$  16.86$  12$
|189>   Q  -1.3290  3.31$  16.35$  11.91$
|190>   Q  0.6645  8.93$  13.46$  1.38$
|191>   Q  0.6645  8.9$  12.99$  2.95$
|192>   Q  -1.3290  9.1$  12.99$  2.1$
|193>   Q  0.6645  4.85$  18.67$  5.37$
|194>   Q  0.6645  5.35$  17.44$  6.24$
|195>   Q  -1.3290  4.81$  18.03$  5.95$
|196>   Q  0.6645  10.98$  6.48$  1.14$
|197>   Q  0.6645  11.05$  5.77$  -0.17$
|198>   Q  -1.3290  11.06$  5.8$  0.65$
|199>   Q  0.6645  3.22$  13.54$  15.12$
|200>   Q  0.6645  4.39$  13.03$  16.05$
|201>   Q  -1.3290  3.91$  13.09$  15.35$
|202>   Q  0.6645  8.53$  12.92$  18.21$
|203>   Q  0.6645  8.07$  12.35$  16.79$
|204>   Q  -1.3290  7.98$  12.6$  17.62$
|205>   Q  0.6645  6.57$  1.8$  10.68$
|206>   Q  0.6645  5.52$  2.69$  9.93$
|207>   Q  -1.3290  5.9$  2.31$  10.6$
|208>   Q  0.6645  11.85$  10.94$  19.65$
|209>   Q  0.6645  11.72$  12.51$  19.96$
|210>   Q  -1.3290  11.92$  11.69$  20.09$
|211>   Q  0.6645  10.53$  16.62$  5.88$
|212>   Q  0.6645  9.98$  15.77$  4.74$
|213>   Q  -1.3290  9.91$  16.24$  5.44$
|214>   Q  0.6645  6.13$  2.78$  6.25$
|215>   Q  0.6645  7.68$  3.22$  6.45$
|216>   Q  -1.3290  6.92$  3.15$  6.04$
|217>   Q  0.6645  15.29$  9.72$  3.85$
|218>   Q  0.6645  14.13$  10.55$  3.14$
|219>   Q  -1.3290  14.72$  9.94$  3.23$
|220>   Q  0.6645  17.01$  16.34$  14.88$
|221>   Q  0.6645  15.46$  16.32$  14.87$
|222>   Q  -1.3290  16.24$  16.6$  15.02$
|223>   Q  0.6645  8.62$  17.36$  3.04$
|224>   Q  0.6645  9.83$  18.43$  2.79$
|225>   Q  -1.3290  9.08$  18.11$  3.09$
|226>   Q  0.6645  9.74$  2.91$  7.49$
|227>   Q  0.6645  8.71$  2.6$  8.68$
|228>   Q  -1.3290  9$  2.62$  7.86$
|229>   Q  0.6645  12.12$  5.61$  19.07$
|230>   Q  0.6645  13.44$  6.42$  18.58$
|231>   Q  -1.3290  12.93$  5.93$  19.12$
|232>   Q  0.6645  6.36$  7.13$  18.95$
|233>   Q  0.6645  6.74$  7.22$  20.41$
|234>   Q  -1.3290  6.41$  7.48$  19.69$
|235>   Q  0.6645  2.94$  11.28$  15.68$
|236>   Q  0.6645  1.65$  10.61$  15.75$
|237>   Q  -1.3290  2.41$  10.73$  16.01$
|238>   Q  0.6645  18.3$  12.82$  18.1$
|239>   Q  0.6645  19.01$  13.91$  17.33$
|240>   Q  -1.3290  18.35$  13.52$  17.6$
|241>   Q  0.6645  15.83$  13.5$  3.51$
|242>   Q  0.6645  15.92$  12.58$  4.82$
|243>   Q  -1.3290  15.87$  13.31$  4.37$
|244>   Q  0.6645  14.98$  12.68$  19.81$
|245>   Q  0.6645  13.89$  11.69$  19.56$
|246>   Q  -1.3290  14.57$  12.11$  19.35$
|247>   Q  0.6645  7.63$  14.56$  -0.05$
|248>   Q  0.6645  8.64$  15.71$  0.37$
|249>   Q  -1.3290  8.27$  14.91$  0.39$
|250>   Q  0.6645  19.21$  7.18$  9.52$
|251>   Q  0.6645  18.83$  7.5$  11.05$
|252>   Q  -1.3290  18.68$  7.31$  10.22$
|253>   Q  0.6645  17.16$  8.56$  7.46$
|254>   Q  0.6645  16.71$  8.38$  5.97$
|255>   Q  -1.3290  16.78$  8.17$  6.81$
|256>   Q  0.6645  8.71$  16.54$  10.4$
|257>   Q  0.6645  7.21$  16.22$  9.92$
|258>   Q  -1.3290  7.86$  16.66$  10.28$
|259>   Q  0.6645  1.79$  2.57$  9.17$
|260>   Q  0.6645  2.15$  2.44$  10.6$
|261>   Q  -1.3290  2.3$  2.64$  9.83$
|262>   Q  0.6645  10.6$  8.85$  1.94$
|263>   Q  0.6645  11.3$  8.05$  3.1$
|264>   Q  -1.3290  10.68$  8.26$  2.52$
|265>   Q  0.6645  6.33$  4.57$  8.45$
|266>   Q  0.6645  7.34$  5.4$  7.59$
|267>   Q  -1.3290  7$  5.04$  8.33$
|268>   Q  0.6645  12.34$  20$  16$
|269>   Q  0.6645  11.05$  20.66$  16.29$
|270>   Q  -1.3290  11.61$  20.03$  16.33$
|271>   Q  0.6645  8.83$  5.76$  18.37$
|272>   Q  0.6645  9.47$  4.62$  17.68$
|273>   Q  -1.3290  8.84$  5.12$  17.86$
|274>   Q  0.6645  2.98$  12.14$  8.71$
|275>   Q  0.6645  2.56$  10.84$  9.33$
|276>   Q  -1.3290  3.12$  11.42$  9.09$
|277>   Q  0.6645  14.48$  15.84$  7.57$
|278>   Q  0.6645  15.92$  15.31$  7.48$
|279>   Q  -1.3290  15.3$  15.88$  7.47$
|280>   Q  0.6645  18.85$  11.2$  15.99$
|281>   Q  0.6645  20.17$  11.92$  16.26$
|282>   Q  -1.3290  19.69$  11.3$  15.98$
|283>   Q  0.6645  17.76$  16.22$  18.5$
|284>   Q  0.6645  16.84$  16.47$  17.2$
|285>   Q  -1.3290  17.26$  16.64$  17.93$
|286>   Q  0.6645  16.03$  10.34$  6.4$
|287>   Q  0.6645  16.99$  10.91$  5.22$
|288>   Q  -1.3290  16.23$  10.69$  5.63$
|289>   Q  0.6645  12.79$  3.58$  14.3$
|290>   Q  0.6645  13.43$  2.56$  15.32$
|291>   Q  -1.3290  13.41$  3.16$  14.69$
|292>   Q  0.6645  16.59$  10.23$  17.7$
|293>   Q  0.6645  15.62$  10.76$  18.75$
|294>   Q  -1.3290  16.26$  10.29$  18.46$
|295>   Q  0.6645  10.28$  6.09$  11.11$
|296>   Q  0.6645  11.67$  5.87$  10.49$
|297>   Q  -1.3290  11.11$  6.17$  11.03$
|298>   Q  0.6645  8.29$  8.1$  -0.01$
|299>   Q  0.6645  7.94$  6.9$  0.96$
|300>   Q  -1.3290  8.11$  7.27$  0.21$
|301>   Q  0.6645  15.01$  14.25$  0.91$
|302>   Q  0.6645  14.19$  14.55$  2.17$
|303>   Q  -1.3290  14.91$  14.47$  1.74$
|304>   Q  0.6645  6.5$  16.02$  13.87$
|305>   Q  0.6645  6.99$  16.68$  12.5$
|306>   Q  -1.3290  7.06$  16.31$  13.31$
|307>   Q  0.6645  9.19$  19.03$  6.73$
|308>   Q  0.6645  9.32$  18.92$  5.27$
|309>   Q  -1.3290  9.09$  19.3$  5.94$
|310>   Q  0.6645  11.38$  18.42$  17.82$
|311>   Q  0.6645  12.23$  17.24$  18.38$
|312>   Q  -1.3290  11.58$  17.81$  18.38$
|313>   Q  0.6645  12.12$  14.87$  3.87$
|314>   Q  0.6645  10.99$  14.36$  2.84$
|315>   Q  -1.3290  11.36$  14.9$  3.44$
|316>   Q  0.6645  5.06$  9.41$  15.75$
|317>   Q  0.6645  5.13$  10.77$  14.89$
|318>   Q  -1.3290  5.35$  10.19$  15.5$
|319>   Q  0.6645  18.62$  16.49$  13.32$
|320>   Q  0.6645  19.26$  15.52$  14.45$
|321>   Q  -1.3290  18.79$  15.73$  13.75$
|322>   Q  0.6645  20.59$  16.16$  16.53$
|323>   Q  0.6645  20.82$  14.89$  15.71$
|324>   Q  -1.3290  20.56$  15.69$  15.83$
|325>   Q  0.6645  2.99$  7.8$  13.13$
|326>   Q  0.6645  3.85$  6.61$  13.48$
|327>   Q  -1.3290  3.16$  7.05$  13.51$
|328>   Q  0.6645  5.89$  4.42$  10.95$
|329>   Q  0.6645  5.97$  5.61$  9.99$
|330>   Q  -1.3290  5.65$  5.15$  10.62$
|331>   Q  0.6645  20.7$  10.82$  9.28$
|332>   Q  0.6645  20.09$  12.08$  8.62$
|333>   Q  -1.3290  20.42$  11.3$  8.65$
|334>   Q  0.6645  4.81$  14.04$  5.02$
|335>   Q  0.6645  5.3$  14.87$  3.76$
|336>   Q  -1.3290  5.38$  14.41$  4.49$
|337>   Q  0.6645  12.34$  21.06$  7.48$
|338>   Q  0.6645  11.17$  20.5$  6.55$
|339>   Q  -1.3290  11.52$  20.92$  7.22$
|340>   Q  0.6645  15.72$  12.81$  7.37$
|341>   Q  0.6645  16.6$  13.63$  6.3$
|342>   Q  -1.3290  16.35$  13.37$  7.09$
|343>   Q  0.6645  17.59$  15.26$  3.99$
|344>   Q  0.6645  18.3$  16.56$  4.57$
|345>   Q  -1.3290  18.19$  15.73$  4.38$
|346>   Q  0.6645  16.51$  4.53$  14.26$
|347>   Q  0.6645  15.19$  5.07$  14$
|348>   Q  -1.3290  15.96$  5.16$  14.24$
|349>   Q  0.6645  6.03$  13.03$  17.68$
|350>   Q  0.6645  4.61$  12.73$  17.93$
|351>   Q  -1.3290  5.22$  13.23$  17.65$
|352>   Q  0.6645  0.93$  12.18$  12.25$
|353>   Q  0.6645  1.75$  10.87$  12.3$
|354>   Q  -1.3290  1.08$  11.34$  12.43$
|355>   Q  0.6645  8.31$  4.61$  12.41$
|356>   Q  0.6645  9.15$  3.97$  13.47$
|357>   Q  -1.3290  8.44$  4.04$  13.03$
|358>   Q  0.6645  16.44$  18.59$  15.81$
|359>   Q  0.6645  17.61$  19.49$  16.26$
|360>   Q  -1.3290  16.8$  19.31$  16.05$
|361>   Q  0.6645  11.77$  4.66$  7.76$
|362>   Q  0.6645  10.8$  4.54$  6.6$
|363>   Q  -1.3290  11.27$  4.26$  7.22$
|364>   Q  0.6645  14.35$  7.9$  13.75$
|365>   Q  0.6645  15.02$  6.85$  14.65$
|366>   Q  -1.3290  14.43$  7.38$  14.39$
|367>   Q  0.6645  11.6$  15.82$  0.91$
|368>   Q  0.6645  11.74$  14.69$  -0.14$
|369>   Q  -1.3290  11.99$  15.17$  0.53$
|370>   Q  0.6645  16.19$  11.36$  15.51$
|371>   Q  0.6645  17.14$  10$  15.13$
|372>   Q  -1.3290  16.87$  10.74$  15.56$
|373>   Q  0.6645  16.73$  13.94$  17.16$
|374>   Q  0.6645  15.29$  13.48$  17.65$
|375>   Q  -1.3290  15.85$  13.93$  17.15$
|376>   Q  0.6645  12.12$  8.71$  20.73$
|377>   Q  0.6645  11.13$  9.64$  21.06$
|378>   Q  -1.3290  11.36$  8.94$  20.84$
|379>   Q  0.6645  10.99$  6.46$  5.02$
|380>   Q  0.6645  10.34$  5.29$  4.16$
|381>   Q  -1.3290  10.41$  5.87$  4.8$
|382>   Q  0.6645  16.12$  18.1$  10.2$
|383>   Q  0.6645  15.62$  17.56$  8.96$
|384>   Q  -1.3290  15.95$  18.17$  9.41$
|385>   Q  0.6645  8.46$  17.79$  13.99$
|386>   Q  0.6645  9.65$  18.98$  14.34$
|387>   Q  -1.3290  9.18$  18.17$  14.39$
|388>   Q  0.6645  10.82$  1.96$  13.38$
|389>   Q  0.6645  11.97$  1.77$  12.37$
|390>   Q  -1.3290  11.16$  1.8$  12.61$
|391>   Q  0.6645  21.58$  15.41$  8.5$
|392>   Q  0.6645  20.33$  14.53$  8.57$
|393>   Q  -1.3290  21.18$  14.67$  8.5$
|394>   Q  0.6645  14.34$  16.26$  3.57$
|395>   Q  0.6645  14.56$  14.99$  4.43$
|396>   Q  -1.3290  14.11$  15.59$  4.04$
|397>   Q  0.6645  19.15$  12.12$  4.65$
|398>   Q  0.6645  19.32$  12.1$  6.19$
|399>   Q  -1.3290  18.95$  11.93$  5.46$
|400>   Q  0.6645  1.84$  10.52$  4.27$
|401>   Q  0.6645  2.23$  11.1$  5.5$
|402>   Q  -1.3290  1.69$  10.8$  5$
|403>   Q  0.6645  15.78$  18.43$  2.38$
|404>   Q  0.6645  15.39$  17.93$  3.84$
|405>   Q  -1.3290  15.5$  17.88$  2.97$
|406>   Q  0.6645  5.06$  6.76$  17.33$
|407>   Q  0.6645  6.45$  6.56$  16.64$
|408>   Q  -1.3290  5.81$  6.42$  17.2$
|409>   Q  0.6645  14.58$  4.28$  17.56$
|410>   Q  0.6645  14.19$  4.29$  16.09$
|411>   Q  -1.3290  14.2$  4.58$  16.87$
|412>   Q  0.6645  18.27$  6.22$  16.72$
|413>   Q  0.6645  19.27$  5.84$  15.51$
|414>   Q  -1.3290  19.03$  6.14$  16.29$
|415>   Q  0.6645  15.78$  19.62$  7.85$
|416>   Q  0.6645  16.11$  20.87$  6.76$
|417>   Q  -1.3290  15.64$  20.25$  7.19$
|418>   Q  0.6645  16.57$  18.19$  12.8$
|419>   Q  0.6645  17.97$  18.49$  11.95$
|420>   Q  -1.3290  17.23$  18.09$  12.22$
|421>   Q  0.6645  12.07$  14.67$  19.42$
|422>   Q  0.6645  10.5$  14.88$  19.75$
|423>   Q  -1.3290  11.29$  14.49$  19.76$
|424>   Q  0.6645  2.4$  4.74$  10.25$
|425>   Q  0.6645  3.77$  5.42$  10.47$
|426>   Q  -1.3290  2.92$  5.4$  10.44$
|427>   Q  0.6645  8.52$  -0.58$  6.06$
|428>   Q  0.6645  8.32$  0.93$  6.6$
|429>   Q  -1.3290  8.13$  0.21$  6.15$
|430>   Q  0.6645  10.59$  20.59$  12.88$
|431>   Q  0.6645  9.08$  20.37$  13.08$
|432>   Q  -1.3290  9.9$  20.45$  13.34$
|433>   Q  0.6645  15.7$  9.88$  1.27$
|434>   Q  0.6645  16.99$  9.58$  0.46$
|435>   Q  -1.3290  16.22$  9.86$  0.56$
|436>   Q  0.6645  12.14$  4.24$  17.38$
|437>   Q  0.6645  11.15$  2.98$  17.79$
|438>   Q  -1.3290  11.38$  3.8$  17.44$
|439>   Q  0.6645  9.05$  6.64$  20.53$
|440>   Q  0.6645  10.31$  7.44$  20.24$
|441>   Q  -1.3290  9.83$  6.76$  20.18$
|442>   Q  0.6645  4.43$  9.59$  12.08$
|443>   Q  0.6645  3.49$  8.96$  11.01$
|444>   Q  -1.3290  3.72$  9.17$  11.79$
|445>   Q  0.6645  15.26$  7.08$  6.44$
|446>   Q  0.6645  14.8$  5.65$  5.84$
|447>   Q  -1.3290  14.7$  6.43$  6.2$
|448>   Q  0.6645  -0.61$  10.54$  14.98$
|449>   Q  0.6645  0.58$  10.68$  14.11$
|450>   Q  -1.3290  0.13$  10.31$  14.69$
|451>   Q  0.6645  16.4$  4.14$  6.04$
|452>   Q  0.6645  16.21$  3.82$  4.55$
|453>   Q  -1.3290  16.01$  4.13$  5.31$
|454>   Q  0.6645  7.02$  9.36$  19.11$
|455>   Q  0.6645  7.36$  10.82$  18.58$
|456>   Q  -1.3290  7.5$  9.99$  18.83$
|457>   Q  0.6645  4.96$  12.72$  7.09$
|458>   Q  0.6645  3.47$  13.08$  6.65$
|459>   Q  -1.3290  4.28$  12.8$  6.55$
|460>   Q  0.6645  8.99$  10.07$  15.49$
|461>   Q  0.6645  7.34$  10.34$  15.69$
|462>   Q  -1.3290  8.19$  10.53$  15.55$
|463>   Q  0.6645  8.93$  8.25$  13.58$
|464>   Q  0.6645  7.46$  7.89$  13.86$
|465>   Q  -1.3290  8.14$  8.01$  13.36$
|466>   Q  0.6645  15.41$  18.74$  5.95$
|467>   Q  0.6645  15.87$  17.3$  6.27$
|468>   Q  -1.3290  15.81$  18.01$  5.77$
|469>   Q  0.6645  14.13$  20.25$  14.6$
|470>   Q  0.6645  14.92$  20.24$  15.83$
|471>   Q  -1.3290  14.25$  20.42$  15.41$
|472>   Q  0.6645  6.48$  3.03$  13.59$
|473>   Q  0.6645  5.62$  2.54$  12.6$
|474>   Q  -1.3290  5.73$  2.9$  13.31$
|475>   Q  0.6645  12.52$  17.25$  10.68$
|476>   Q  0.6645  11.98$  17.78$  12.04$
|477>   Q  -1.3290  12.49$  17.75$  11.38$
|478>   Q  0.6645  14.31$  8.33$  20.37$
|479>   Q  0.6645  14.61$  9.45$  21.32$
|480>   Q  -1.3290  14.12$  8.86$  20.95$
|481>   Q  0.6645  11.79$  16.85$  2.94$
|482>   Q  0.6645  12.74$  17.74$  2.06$
|483>   Q  -1.3290  12.03$  17.56$  2.5$
|484>   Q  0.6645  11$  4.8$  14.33$
|485>   Q  0.6645  10.59$  3.93$  15.54$
|486>   Q  -1.3290  10.69$  4.1$  14.71$
|487>   Q  0.6645  10.24$  4.61$  1.87$
|488>   Q  0.6645  10.3$  3.18$  2.61$
|489>   Q  -1.3290  10.04$  3.99$  2.46$
|490>   Q  0.6645  12.9$  6.26$  13.81$
|491>   Q  0.6645  11.64$  6.5$  12.98$
|492>   Q  -1.3290  12.1$  6.18$  13.61$
|493>   Q  0.6645  8.05$  3.81$  2.86$
|494>   Q  0.6645  7.02$  4.15$  3.91$
|495>   Q  -1.3290  7.29$  4.11$  3.13$
|496>   Q  0.6645  19.04$  5.52$  13.48$
|497>   Q  0.6645  19.89$  4.26$  13.7$
|498>   Q  -1.3290  19.28$  4.82$  13.9$
|499>   Q  0.6645  17.58$  19.21$  8.74$
|500>   Q  0.6645  18.17$  20.59$  9.16$
|501>   Q  -1.3290  18.18$  19.81$  8.73$
|502>   Q  0.6645  17.92$  8.12$  4.15$
|503>   Q  0.6645  16.75$  7.22$  3.68$
|504>   Q  -1.3290  17.12$  7.93$  3.94$
|505>   Q  0.6645  7.91$  5.78$  10.33$
|506>   Q  0.6645  8.27$  6.42$  11.65$
|507>   Q  -1.3290  8.36$  5.87$  11.04$
|508>   Q  0.6645  15$  19.92$  12.25$
|509>   Q  0.6645  14.12$  18.68$  12.47$
|510>   Q  -1.3290  14.64$  19.32$  12.71$
|511>   Q  0.6645  3.97$  13$  2.81$
|512>   Q  0.6645  2.43$  12.58$  2.73$
|513>   Q  -1.3290  3.18$  12.85$  3.12$
|514>   Q  0.6645  14.93$  15.53$  20.34$
|515>   Q  0.6645  16.25$  14.93$  20.56$
|516>   Q  -1.3290  15.43$  14.89$  20.48$
|517>   Q  0.6645  17.48$  5.7$  10.18$
|518>   Q  0.6645  17.88$  4.28$  10.46$
|519>   Q  -1.3290  17.37$  4.89$  10.26$
|520>   Q  0.6645  1.72$  8.64$  9.44$
|521>   Q  0.6645  0.81$  9.59$  10.27$
|522>   Q  -1.3290  1.51$  9.34$  9.88$
|523>   Q  0.6645  14.93$  8.22$  17.8$
|524>   Q  0.6645  13.76$  7.79$  16.87$
|525>   Q  -1.3290  14.12$  8.11$  17.57$
|526>   Q  0.6645  20.3$  7.37$  12.64$
|527>   Q  0.6645  18.98$  7.63$  13.48$
|528>   Q  -1.3290  19.46$  7.37$  12.81$
|529>   Q  0.6645  0.77$  7.36$  13.11$
|530>   Q  0.6645  0.21$  8.65$  13.66$
|531>   Q  -1.3290  0.25$  8.01$  13.1$
|532>   Q  0.6645  18.99$  14.26$  12.65$
|533>   Q  0.6645  19.99$  13.66$  11.6$
|534>   Q  -1.3290  19.27$  13.71$  12.04$
|535>   Q  0.6645  20.26$  9.07$  16.26$
|536>   Q  0.6645  20.02$  7.56$  16.76$
|537>   Q  -1.3290  20.34$  8.38$  16.78$
|538>   Q  0.6645  13.23$  16.61$  5.53$
|539>   Q  0.6645  12.51$  17.95$  5.77$
|540>   Q  -1.3290  12.69$  17.17$  5.94$
|541>   Q  0.6645  6.29$  7.99$  2.72$
|542>   Q  0.6645  5.31$  9.12$  2.66$
|543>   Q  -1.3290  5.55$  8.33$  2.54$
|544>   Q  0.6645  5.53$  4.8$  13.21$
|545>   Q  0.6645  5.53$  5.91$  12.25$
|546>   Q  -1.3290  5.62$  5.58$  13.03$
|547>   Q  0.6645  5.16$  19.17$  8.5$
|548>   Q  0.6645  6.33$  19.52$  7.53$
|549>   Q  -1.3290  5.96$  19.41$  8.27$
|550>   Q  0.6645  9.42$  13.65$  12.92$
|551>   Q  0.6645  8.72$  15.06$  12.88$
|552>   Q  -1.3290  9.35$  14.49$  12.71$
|553>   Q  0.6645  13.17$  16.02$  13.64$
|554>   Q  0.6645  13.78$  15.34$  14.87$
|555>   Q  -1.3290  13.78$  15.74$  14.13$
|556>   Q  0.6645  3.49$  18.08$  7.4$
|557>   Q  0.6645  2.71$  18.86$  8.55$
|558>   Q  -1.3290  2.95$  18.18$  8.11$
|559>   Q  0.6645  7.02$  20.59$  12.15$
|560>   Q  0.6645  7.07$  20.55$  13.72$
|561>   Q  -1.3290  7.03$  20.22$  12.95$
|562>   Q  0.6645  10.62$  15.86$  13.18$
|563>   Q  0.6645  10.77$  17$  14.24$
|564>   Q  -1.3290  11.03$  16.44$  13.67$
|565>   Q  0.6645  8.73$  15.71$  18.25$
|566>   Q  0.6645  9.82$  16.62$  18.65$
|567>   Q  -1.3290  9.27$  16.07$  18.8$
|568>   Q  0.6645  8.49$  10.21$  20.67$
|569>   Q  0.6645  9.05$  10.33$  22.12$
|570>   Q  -1.3290  8.6$  10.02$  21.51$
|571>   Q  0.6645  14.08$  8.35$  2.13$
|572>   Q  0.6645  13.7$  7.81$  0.77$
|573>   Q  -1.3290  13.87$  7.78$  1.57$
|574>   Q  0.6645  6.1$  11$  4.75$
|575>   Q  0.6645  4.8$  11.01$  4.01$
|576>   Q  -1.3290  5.59$  10.79$  4.14$
|577>   Q  0.6645  17.99$  13.77$  8.53$
|578>   Q  0.6645  18.58$  13.78$  10.01$
|579>   Q  -1.3290  18.57$  13.69$  9.14$
|580>   Q  0.6645  7.27$  15.47$  2.17$
|581>   Q  0.6645  6.44$  16.91$  2.42$
|582>   Q  -1.3290  7.03$  16.22$  2.6$
|583>   Q  0.6645  15.23$  15.66$  12.79$
|584>   Q  0.6645  16.32$  16.33$  12.02$
|585>   Q  -1.3290  15.68$  15.78$  12.11$
|586>   Q  0.6645  9.22$  7.99$  16.23$
|587>   Q  0.6645  8.65$  8.98$  17.28$
|588>   Q  -1.3290  9.24$  8.58$  16.84$
|589>   Q  0.6645  8.43$  15.2$  15.95$
|590>   Q  0.6645  6.88$  15.4$  16.43$
|591>   Q  -1.3290  7.73$  15.25$  16.49$
|592>   Q  0.6645  20.86$  6.46$  8.42$
|593>   Q  0.6645  20.8$  7.84$  7.85$
|594>   Q  -1.3290  20.52$  7.21$  8.29$
|595>   Q  0.6645  8.14$  5.89$  14.51$
|596>   Q  0.6645  8.43$  5.96$  16.1$
|597>   Q  -1.3290  8.05$  6.17$  15.34$
|598>   Q  0.6645  2.13$  6.54$  9.26$
|599>   Q  0.6645  2.02$  6.72$  7.75$
|600>   Q  -1.3290  1.8$  6.88$  8.56$
|601>   Q  0.6645  7.88$  18.17$  17.83$
|602>   Q  0.6645  8.51$  18.04$  16.46$
|603>   Q  -1.3290  8.28$  18.45$  17.16$
|604>   Q  0.6645  12.24$  6.77$  8.25$
|605>   Q  0.6645  13.64$  6.29$  8.01$
|606>   Q  -1.3290  12.91$  6.31$  8.41$
|607>   Q  0.6645  14.08$  6.03$  10.5$
|608>   Q  0.6645  15.58$  5.73$  10.67$
|609>   Q  -1.3290  14.82$  6.03$  10.89$
|610>   Q  0.6645  12.83$  2.88$  6.5$
|611>   Q  0.6645  14.03$  2.88$  5.66$
|612>   Q  -1.3290  13.53$  2.54$  6.19$
|613>   Q  0.6645  19.11$  8.73$  18.57$
|614>   Q  0.6645  17.93$  9.3$  19.28$
|615>   Q  -1.3290  18.61$  8.83$  19.23$
|616>   Q  0.6645  10.34$  11.55$  1.36$
|617>   Q  0.6645  11.44$  11.18$  0.27$
|618>   Q  -1.3290  10.9$  11.04$  0.95$
|619>   Q  0.6645  5.79$  12.53$  0.91$
|620>   Q  0.6645  6.39$  12.79$  2.38$
|621>   Q  -1.3290  5.85$  12.92$  1.7$
|622>   Q  0.6645  1.79$  6.4$  5.26$
|623>   Q  0.6645  3.19$  6.18$  5.44$
|624>   Q  -1.3290  2.38$  6.07$  5.64$
|625>   Q  0.6645  4.92$  14.65$  15.12$
|626>   Q  0.6645  4.83$  15.77$  16.27$
|627>   Q  -1.3290  4.95$  15.42$  15.49$
|628>   Q  0.6645  5.61$  18.62$  12.21$
|629>   Q  0.6645  6.04$  17.98$  10.95$
|630>   Q  -1.3290  5.57$  18.08$  11.58$
|631>   Q  0.6645  13.35$  7.1$  3.56$
|632>   Q  0.6645  13.31$  6.85$  4.9$
|633>   Q  -1.3290  13.02$  7.23$  4.27$
|634>   Q  0.6645  14.2$  2.06$  11.54$
|635>   Q  0.6645  14.17$  2.16$  13.03$
|636>   Q  -1.3290  14.02$  1.77$  12.32$
|637> *
|638> 
|639>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.560000   11.460000   11.850000
  H     13.040000   12.350000   12.090000
  H     13.280000   10.620000   11.860000
  C     11.810000   11.650000   10.500000
  H     11.230000   12.600000   10.610000
  H     12.620000   11.870000    9.800000
  C     10.880000   10.410000   10.130000
  H     10.330000   10.030000   11.020000
  H     11.450000    9.660000    9.650000
  C      9.910000   10.810000    9.050000
  H     10.430000   11.120000    8.150000
  H      9.170000   11.550000    9.430000
  O      9.150000    9.610000    8.740000
  H      8.590000    9.280000    9.440000
  O     11.590000   11.140000   12.880000
  H     11.990000   11.250000   13.730000
  O     15.450000   10.720000   10.560000
  H     16.330000   10.410000   10.250000
  H     15.720000   11.450000   11.140000
  O      6.380000    8.200000    7.980000
  H      5.670000    8.750000    7.570000
  H      6.460000    8.580000    8.850000
  O      6.770000   11.860000   11.230000
  H      7.600000   12.160000   11.720000
  H      6.610000   12.430000   10.480000
  O     12.020000   12.080000   16.190000
  H     11.860000   11.450000   16.920000
  H     12.950000   11.850000   15.920000
  O     10.930000   11.990000    5.130000
  H     10.200000   11.340000    5.010000
  H     10.620000   12.700000    5.640000
  O      6.230000   15.190000    8.980000
  H      6.250000   14.190000    8.780000
  H      6.290000   15.550000    8.050000
  O      5.750000   12.370000    8.740000
  H      4.980000   11.850000    9.140000
  H      6.330000   11.720000    8.290000
  O      7.330000   11.090000    6.930000
  H      6.600000   10.400000    6.780000
  H      8.120000   10.570000    7.130000
  O     16.190000   12.840000   12.750000
  H     17.090000   12.780000   13.080000
  H     16.230000   13.570000   12.130000
  O      9.990000   14.950000    9.710000
  H      9.870000   14.870000   10.650000
  H     10.900000   15.250000    9.680000
  O     10.840000    7.590000    7.500000
  H     10.120000    6.970000    7.800000
  H     10.450000    8.400000    7.780000
  O     13.190000   14.320000    7.720000
  H     13.570000   13.450000    7.870000
  H     12.300000   14.160000    7.400000
  O     12.920000   14.890000   10.360000
  H     13.110000   14.770000    9.430000
  H     13.770000   15.270000   10.610000
  O     13.010000   12.030000    2.720000
  H     12.600000   12.340000    3.540000
  H     12.350000   11.590000    2.160000
  O     14.450000   11.820000    7.930000
  H     13.990000   11.110000    7.480000
  H     14.710000   11.490000    8.810000
  O      7.180000    6.340000    5.990000
  H      7.270000    7.110000    6.610000
  H      7.680000    6.570000    5.230000
  O     15.530000    8.480000   12.220000
  H     15.490000    9.210000   11.580000
  H     15.290000    7.650000   11.760000
  O     11.810000   10.090000   18.150000
  H     12.570000    9.510000   18.000000
  H     11.060000    9.580000   17.900000
  O      8.920000   12.080000   12.990000
  H      9.810000   11.750000   12.990000
  H      8.590000   11.740000   13.840000
  O     10.820000    8.640000   14.270000
  H     11.540000    8.240000   14.760000
  H     11.060000    9.220000   13.580000
  O     11.940000   14.860000   16.010000
  H     12.110000   13.920000   15.960000
  H     11.650000   15.240000   15.160000
  O      4.480000    9.850000    6.670000
  H      3.900000    9.290000    6.130000
  H      3.960000   10.530000    7.040000
  O      7.830000   13.040000    4.360000
  H      7.060000   13.550000    4.550000
  H      8.030000   12.510000    5.140000
  O      4.750000   11.270000   13.190000
  H      4.330000   12.080000   13.400000
  H      5.520000   11.590000   12.760000
  O      7.100000    9.060000   10.650000
  H      7.320000    8.720000   11.510000
  H      6.830000    9.960000   10.840000
  O      9.060000   10.310000    4.220000
  H      9.120000    9.420000    3.970000
  H      8.880000   10.900000    3.480000
  O     14.640000   12.430000   14.880000
  H     15.010000   12.740000   14.020000
  H     14.960000   13.040000   15.570000
  O     12.890000   10.190000    6.250000
  H     12.980000    9.260000    5.990000
  H     12.090000   10.630000    5.930000
  O     10.140000   14.030000    7.130000
  H     10.030000   14.180000    8.060000
  H      9.890000   14.820000    6.670000
  O     17.820000    9.870000    9.310000
  H     18.650000   10.310000    8.970000
  H     18.130000    8.890000    9.480000
  Q     20.980000    9.460000   11.490000
  Q     20.860000    8.670000   10.080000
  Q     20.790000    9.330000   10.660000
  Q     10.210000   21.320000    8.680000
  Q     10.400000   21.290000   10.220000
  Q      9.970000   21.270000    9.480000
  Q      7.570000   16.030000    6.320000
  Q      6.250000   15.350000    5.840000
  Q      6.720000   15.840000    6.350000
  Q      4.960000    1.910000    7.830000
  Q      4.180000    3.010000    8.170000
  Q      4.880000    2.660000    8.070000
  Q     12.170000   16.860000    7.910000
  Q     11.050000   17.600000    8.660000
  Q     11.730000   17.110000    8.600000
  Q      8.630000   18.340000    9.220000
  Q      9.590000   19.380000    9.100000
  Q      9.340000   18.630000    9.000000
  Q     16.630000    8.350000   13.820000
  Q     17.190000    7.280000   14.710000
  Q     17.170000    8.060000   14.360000
  Q     12.150000   20.240000   11.040000
  Q     12.230000   21.560000   11.760000
  Q     11.850000   20.920000   11.410000
  Q     14.710000    2.380000    9.110000
  Q     15.850000    2.970000    9.930000
  Q     15.050000    2.690000    9.800000
  Q     16.770000    6.750000   18.350000
  Q     16.030000    5.910000   17.330000
  Q     16.490000    6.570000   17.600000
  Q     18.190000    3.240000    7.450000
  Q     17.300000    4.400000    8.220000
  Q     17.520000    3.820000    7.590000
  Q     12.840000   15.360000   17.400000
  Q     14.230000   15.150000   18.130000
  Q     13.440000   15.420000   18.030000
  Q      1.280000   13.580000    7.590000
  Q      2.610000   13.990000    8.250000
  Q      2.080000   13.500000    7.790000
  Q      4.710000    7.490000    4.300000
  Q      5.380000    6.730000    5.570000
  Q      4.780000    7.080000    5.060000
  Q      8.180000    2.850000   11.450000
  Q      9.500000    1.950000   11.400000
  Q      8.770000    2.340000   11.080000
  Q      3.330000    7.640000   15.280000
  Q      3.100000    8.750000   16.320000
  Q      3.320000    7.990000   16.090000
  Q      8.820000    6.910000    3.260000
  Q      7.850000    5.870000    2.970000
  Q      8.070000    6.670000    3.110000
  Q      3.160000   16.340000    8.920000
  Q      4.290000   15.350000    9.260000
  Q      3.480000   15.610000    9.200000
  Q      3.040000   15.930000   11.230000
  Q      3.960000   16.860000   12.000000
  Q      3.310000   16.350000   11.910000
  Q      8.930000   13.460000    1.380000
  Q      8.900000   12.990000    2.950000
  Q      9.100000   12.990000    2.100000
  Q      4.850000   18.670000    5.370000
  Q      5.350000   17.440000    6.240000
  Q      4.810000   18.030000    5.950000
  Q     10.980000    6.480000    1.140000
  Q     11.050000    5.770000   -0.170000
  Q     11.060000    5.800000    0.650000
  Q      3.220000   13.540000   15.120000
  Q      4.390000   13.030000   16.050000
  Q      3.910000   13.090000   15.350000
  Q      8.530000   12.920000   18.210000
  Q      8.070000   12.350000   16.790000
  Q      7.980000   12.600000   17.620000
  Q      6.570000    1.800000   10.680000
  Q      5.520000    2.690000    9.930000
  Q      5.900000    2.310000   10.600000
  Q     11.850000   10.940000   19.650000
  Q     11.720000   12.510000   19.960000
  Q     11.920000   11.690000   20.090000
  Q     10.530000   16.620000    5.880000
  Q      9.980000   15.770000    4.740000
  Q      9.910000   16.240000    5.440000
  Q      6.130000    2.780000    6.250000
  Q      7.680000    3.220000    6.450000
  Q      6.920000    3.150000    6.040000
  Q     15.290000    9.720000    3.850000
  Q     14.130000   10.550000    3.140000
  Q     14.720000    9.940000    3.230000
  Q     17.010000   16.340000   14.880000
  Q     15.460000   16.320000   14.870000
  Q     16.240000   16.600000   15.020000
  Q      8.620000   17.360000    3.040000
  Q      9.830000   18.430000    2.790000
  Q      9.080000   18.110000    3.090000
  Q      9.740000    2.910000    7.490000
  Q      8.710000    2.600000    8.680000
  Q      9.000000    2.620000    7.860000
  Q     12.120000    5.610000   19.070000
  Q     13.440000    6.420000   18.580000
  Q     12.930000    5.930000   19.120000
  Q      6.360000    7.130000   18.950000
  Q      6.740000    7.220000   20.410000
  Q      6.410000    7.480000   19.690000
  Q      2.940000   11.280000   15.680000
  Q      1.650000   10.610000   15.750000
  Q      2.410000   10.730000   16.010000
  Q     18.300000   12.820000   18.100000
  Q     19.010000   13.910000   17.330000
  Q     18.350000   13.520000   17.600000
  Q     15.830000   13.500000    3.510000
  Q     15.920000   12.580000    4.820000
  Q     15.870000   13.310000    4.370000
  Q     14.980000   12.680000   19.810000
  Q     13.890000   11.690000   19.560000
  Q     14.570000   12.110000   19.350000
  Q      7.630000   14.560000   -0.050000
  Q      8.640000   15.710000    0.370000
  Q      8.270000   14.910000    0.390000
  Q     19.210000    7.180000    9.520000
  Q     18.830000    7.500000   11.050000
  Q     18.680000    7.310000   10.220000
  Q     17.160000    8.560000    7.460000
  Q     16.710000    8.380000    5.970000
  Q     16.780000    8.170000    6.810000
  Q      8.710000   16.540000   10.400000
  Q      7.210000   16.220000    9.920000
  Q      7.860000   16.660000   10.280000
  Q      1.790000    2.570000    9.170000
  Q      2.150000    2.440000   10.600000
  Q      2.300000    2.640000    9.830000
  Q     10.600000    8.850000    1.940000
  Q     11.300000    8.050000    3.100000
  Q     10.680000    8.260000    2.520000
  Q      6.330000    4.570000    8.450000
  Q      7.340000    5.400000    7.590000
  Q      7.000000    5.040000    8.330000
  Q     12.340000   20.000000   16.000000
  Q     11.050000   20.660000   16.290000
  Q     11.610000   20.030000   16.330000
  Q      8.830000    5.760000   18.370000
  Q      9.470000    4.620000   17.680000
  Q      8.840000    5.120000   17.860000
  Q      2.980000   12.140000    8.710000
  Q      2.560000   10.840000    9.330000
  Q      3.120000   11.420000    9.090000
  Q     14.480000   15.840000    7.570000
  Q     15.920000   15.310000    7.480000
  Q     15.300000   15.880000    7.470000
  Q     18.850000   11.200000   15.990000
  Q     20.170000   11.920000   16.260000
  Q     19.690000   11.300000   15.980000
  Q     17.760000   16.220000   18.500000
  Q     16.840000   16.470000   17.200000
  Q     17.260000   16.640000   17.930000
  Q     16.030000   10.340000    6.400000
  Q     16.990000   10.910000    5.220000
  Q     16.230000   10.690000    5.630000
  Q     12.790000    3.580000   14.300000
  Q     13.430000    2.560000   15.320000
  Q     13.410000    3.160000   14.690000
  Q     16.590000   10.230000   17.700000
  Q     15.620000   10.760000   18.750000
  Q     16.260000   10.290000   18.460000
  Q     10.280000    6.090000   11.110000
  Q     11.670000    5.870000   10.490000
  Q     11.110000    6.170000   11.030000
  Q      8.290000    8.100000   -0.010000
  Q      7.940000    6.900000    0.960000
  Q      8.110000    7.270000    0.210000
  Q     15.010000   14.250000    0.910000
  Q     14.190000   14.550000    2.170000
  Q     14.910000   14.470000    1.740000
  Q      6.500000   16.020000   13.870000
  Q      6.990000   16.680000   12.500000
  Q      7.060000   16.310000   13.310000
  Q      9.190000   19.030000    6.730000
  Q      9.320000   18.920000    5.270000
  Q      9.090000   19.300000    5.940000
  Q     11.380000   18.420000   17.820000
  Q     12.230000   17.240000   18.380000
  Q     11.580000   17.810000   18.380000
  Q     12.120000   14.870000    3.870000
  Q     10.990000   14.360000    2.840000
  Q     11.360000   14.900000    3.440000
  Q      5.060000    9.410000   15.750000
  Q      5.130000   10.770000   14.890000
  Q      5.350000   10.190000   15.500000
  Q     18.620000   16.490000   13.320000
  Q     19.260000   15.520000   14.450000
  Q     18.790000   15.730000   13.750000
  Q     20.590000   16.160000   16.530000
  Q     20.820000   14.890000   15.710000
  Q     20.560000   15.690000   15.830000
  Q      2.990000    7.800000   13.130000
  Q      3.850000    6.610000   13.480000
  Q      3.160000    7.050000   13.510000
  Q      5.890000    4.420000   10.950000
  Q      5.970000    5.610000    9.990000
  Q      5.650000    5.150000   10.620000
  Q     20.700000   10.820000    9.280000
  Q     20.090000   12.080000    8.620000
  Q     20.420000   11.300000    8.650000
  Q      4.810000   14.040000    5.020000
  Q      5.300000   14.870000    3.760000
  Q      5.380000   14.410000    4.490000
  Q     12.340000   21.060000    7.480000
  Q     11.170000   20.500000    6.550000
  Q     11.520000   20.920000    7.220000
  Q     15.720000   12.810000    7.370000
  Q     16.600000   13.630000    6.300000
  Q     16.350000   13.370000    7.090000
  Q     17.590000   15.260000    3.990000
  Q     18.300000   16.560000    4.570000
  Q     18.190000   15.730000    4.380000
  Q     16.510000    4.530000   14.260000
  Q     15.190000    5.070000   14.000000
  Q     15.960000    5.160000   14.240000
  Q      6.030000   13.030000   17.680000
  Q      4.610000   12.730000   17.930000
  Q      5.220000   13.230000   17.650000
  Q      0.930000   12.180000   12.250000
  Q      1.750000   10.870000   12.300000
  Q      1.080000   11.340000   12.430000
  Q      8.310000    4.610000   12.410000
  Q      9.150000    3.970000   13.470000
  Q      8.440000    4.040000   13.030000
  Q     16.440000   18.590000   15.810000
  Q     17.610000   19.490000   16.260000
  Q     16.800000   19.310000   16.050000
  Q     11.770000    4.660000    7.760000
  Q     10.800000    4.540000    6.600000
  Q     11.270000    4.260000    7.220000
  Q     14.350000    7.900000   13.750000
  Q     15.020000    6.850000   14.650000
  Q     14.430000    7.380000   14.390000
  Q     11.600000   15.820000    0.910000
  Q     11.740000   14.690000   -0.140000
  Q     11.990000   15.170000    0.530000
  Q     16.190000   11.360000   15.510000
  Q     17.140000   10.000000   15.130000
  Q     16.870000   10.740000   15.560000
  Q     16.730000   13.940000   17.160000
  Q     15.290000   13.480000   17.650000
  Q     15.850000   13.930000   17.150000
  Q     12.120000    8.710000   20.730000
  Q     11.130000    9.640000   21.060000
  Q     11.360000    8.940000   20.840000
  Q     10.990000    6.460000    5.020000
  Q     10.340000    5.290000    4.160000
  Q     10.410000    5.870000    4.800000
  Q     16.120000   18.100000   10.200000
  Q     15.620000   17.560000    8.960000
  Q     15.950000   18.170000    9.410000
  Q      8.460000   17.790000   13.990000
  Q      9.650000   18.980000   14.340000
  Q      9.180000   18.170000   14.390000
  Q     10.820000    1.960000   13.380000
  Q     11.970000    1.770000   12.370000
  Q     11.160000    1.800000   12.610000
  Q     21.580000   15.410000    8.500000
  Q     20.330000   14.530000    8.570000
  Q     21.180000   14.670000    8.500000
  Q     14.340000   16.260000    3.570000
  Q     14.560000   14.990000    4.430000
  Q     14.110000   15.590000    4.040000
  Q     19.150000   12.120000    4.650000
  Q     19.320000   12.100000    6.190000
  Q     18.950000   11.930000    5.460000
  Q      1.840000   10.520000    4.270000
  Q      2.230000   11.100000    5.500000
  Q      1.690000   10.800000    5.000000
  Q     15.780000   18.430000    2.380000
  Q     15.390000   17.930000    3.840000
  Q     15.500000   17.880000    2.970000
  Q      5.060000    6.760000   17.330000
  Q      6.450000    6.560000   16.640000
  Q      5.810000    6.420000   17.200000
  Q     14.580000    4.280000   17.560000
  Q     14.190000    4.290000   16.090000
  Q     14.200000    4.580000   16.870000
  Q     18.270000    6.220000   16.720000
  Q     19.270000    5.840000   15.510000
  Q     19.030000    6.140000   16.290000
  Q     15.780000   19.620000    7.850000
  Q     16.110000   20.870000    6.760000
  Q     15.640000   20.250000    7.190000
  Q     16.570000   18.190000   12.800000
  Q     17.970000   18.490000   11.950000
  Q     17.230000   18.090000   12.220000
  Q     12.070000   14.670000   19.420000
  Q     10.500000   14.880000   19.750000
  Q     11.290000   14.490000   19.760000
  Q      2.400000    4.740000   10.250000
  Q      3.770000    5.420000   10.470000
  Q      2.920000    5.400000   10.440000
  Q      8.520000   -0.580000    6.060000
  Q      8.320000    0.930000    6.600000
  Q      8.130000    0.210000    6.150000
  Q     10.590000   20.590000   12.880000
  Q      9.080000   20.370000   13.080000
  Q      9.900000   20.450000   13.340000
  Q     15.700000    9.880000    1.270000
  Q     16.990000    9.580000    0.460000
  Q     16.220000    9.860000    0.560000
  Q     12.140000    4.240000   17.380000
  Q     11.150000    2.980000   17.790000
  Q     11.380000    3.800000   17.440000
  Q      9.050000    6.640000   20.530000
  Q     10.310000    7.440000   20.240000
  Q      9.830000    6.760000   20.180000
  Q      4.430000    9.590000   12.080000
  Q      3.490000    8.960000   11.010000
  Q      3.720000    9.170000   11.790000
  Q     15.260000    7.080000    6.440000
  Q     14.800000    5.650000    5.840000
  Q     14.700000    6.430000    6.200000
  Q     -0.610000   10.540000   14.980000
  Q      0.580000   10.680000   14.110000
  Q      0.130000   10.310000   14.690000
  Q     16.400000    4.140000    6.040000
  Q     16.210000    3.820000    4.550000
  Q     16.010000    4.130000    5.310000
  Q      7.020000    9.360000   19.110000
  Q      7.360000   10.820000   18.580000
  Q      7.500000    9.990000   18.830000
  Q      4.960000   12.720000    7.090000
  Q      3.470000   13.080000    6.650000
  Q      4.280000   12.800000    6.550000
  Q      8.990000   10.070000   15.490000
  Q      7.340000   10.340000   15.690000
  Q      8.190000   10.530000   15.550000
  Q      8.930000    8.250000   13.580000
  Q      7.460000    7.890000   13.860000
  Q      8.140000    8.010000   13.360000
  Q     15.410000   18.740000    5.950000
  Q     15.870000   17.300000    6.270000
  Q     15.810000   18.010000    5.770000
  Q     14.130000   20.250000   14.600000
  Q     14.920000   20.240000   15.830000
  Q     14.250000   20.420000   15.410000
  Q      6.480000    3.030000   13.590000
  Q      5.620000    2.540000   12.600000
  Q      5.730000    2.900000   13.310000
  Q     12.520000   17.250000   10.680000
  Q     11.980000   17.780000   12.040000
  Q     12.490000   17.750000   11.380000
  Q     14.310000    8.330000   20.370000
  Q     14.610000    9.450000   21.320000
  Q     14.120000    8.860000   20.950000
  Q     11.790000   16.850000    2.940000
  Q     12.740000   17.740000    2.060000
  Q     12.030000   17.560000    2.500000
  Q     11.000000    4.800000   14.330000
  Q     10.590000    3.930000   15.540000
  Q     10.690000    4.100000   14.710000
  Q     10.240000    4.610000    1.870000
  Q     10.300000    3.180000    2.610000
  Q     10.040000    3.990000    2.460000
  Q     12.900000    6.260000   13.810000
  Q     11.640000    6.500000   12.980000
  Q     12.100000    6.180000   13.610000
  Q      8.050000    3.810000    2.860000
  Q      7.020000    4.150000    3.910000
  Q      7.290000    4.110000    3.130000
  Q     19.040000    5.520000   13.480000
  Q     19.890000    4.260000   13.700000
  Q     19.280000    4.820000   13.900000
  Q     17.580000   19.210000    8.740000
  Q     18.170000   20.590000    9.160000
  Q     18.180000   19.810000    8.730000
  Q     17.920000    8.120000    4.150000
  Q     16.750000    7.220000    3.680000
  Q     17.120000    7.930000    3.940000
  Q      7.910000    5.780000   10.330000
  Q      8.270000    6.420000   11.650000
  Q      8.360000    5.870000   11.040000
  Q     15.000000   19.920000   12.250000
  Q     14.120000   18.680000   12.470000
  Q     14.640000   19.320000   12.710000
  Q      3.970000   13.000000    2.810000
  Q      2.430000   12.580000    2.730000
  Q      3.180000   12.850000    3.120000
  Q     14.930000   15.530000   20.340000
  Q     16.250000   14.930000   20.560000
  Q     15.430000   14.890000   20.480000
  Q     17.480000    5.700000   10.180000
  Q     17.880000    4.280000   10.460000
  Q     17.370000    4.890000   10.260000
  Q      1.720000    8.640000    9.440000
  Q      0.810000    9.590000   10.270000
  Q      1.510000    9.340000    9.880000
  Q     14.930000    8.220000   17.800000
  Q     13.760000    7.790000   16.870000
  Q     14.120000    8.110000   17.570000
  Q     20.300000    7.370000   12.640000
  Q     18.980000    7.630000   13.480000
  Q     19.460000    7.370000   12.810000
  Q      0.770000    7.360000   13.110000
  Q      0.210000    8.650000   13.660000
  Q      0.250000    8.010000   13.100000
  Q     18.990000   14.260000   12.650000
  Q     19.990000   13.660000   11.600000
  Q     19.270000   13.710000   12.040000
  Q     20.260000    9.070000   16.260000
  Q     20.020000    7.560000   16.760000
  Q     20.340000    8.380000   16.780000
  Q     13.230000   16.610000    5.530000
  Q     12.510000   17.950000    5.770000
  Q     12.690000   17.170000    5.940000
  Q      6.290000    7.990000    2.720000
  Q      5.310000    9.120000    2.660000
  Q      5.550000    8.330000    2.540000
  Q      5.530000    4.800000   13.210000
  Q      5.530000    5.910000   12.250000
  Q      5.620000    5.580000   13.030000
  Q      5.160000   19.170000    8.500000
  Q      6.330000   19.520000    7.530000
  Q      5.960000   19.410000    8.270000
  Q      9.420000   13.650000   12.920000
  Q      8.720000   15.060000   12.880000
  Q      9.350000   14.490000   12.710000
  Q     13.170000   16.020000   13.640000
  Q     13.780000   15.340000   14.870000
  Q     13.780000   15.740000   14.130000
  Q      3.490000   18.080000    7.400000
  Q      2.710000   18.860000    8.550000
  Q      2.950000   18.180000    8.110000
  Q      7.020000   20.590000   12.150000
  Q      7.070000   20.550000   13.720000
  Q      7.030000   20.220000   12.950000
  Q     10.620000   15.860000   13.180000
  Q     10.770000   17.000000   14.240000
  Q     11.030000   16.440000   13.670000
  Q      8.730000   15.710000   18.250000
  Q      9.820000   16.620000   18.650000
  Q      9.270000   16.070000   18.800000
  Q      8.490000   10.210000   20.670000
  Q      9.050000   10.330000   22.120000
  Q      8.600000   10.020000   21.510000
  Q     14.080000    8.350000    2.130000
  Q     13.700000    7.810000    0.770000
  Q     13.870000    7.780000    1.570000
  Q      6.100000   11.000000    4.750000
  Q      4.800000   11.010000    4.010000
  Q      5.590000   10.790000    4.140000
  Q     17.990000   13.770000    8.530000
  Q     18.580000   13.780000   10.010000
  Q     18.570000   13.690000    9.140000
  Q      7.270000   15.470000    2.170000
  Q      6.440000   16.910000    2.420000
  Q      7.030000   16.220000    2.600000
  Q     15.230000   15.660000   12.790000
  Q     16.320000   16.330000   12.020000
  Q     15.680000   15.780000   12.110000
  Q      9.220000    7.990000   16.230000
  Q      8.650000    8.980000   17.280000
  Q      9.240000    8.580000   16.840000
  Q      8.430000   15.200000   15.950000
  Q      6.880000   15.400000   16.430000
  Q      7.730000   15.250000   16.490000
  Q     20.860000    6.460000    8.420000
  Q     20.800000    7.840000    7.850000
  Q     20.520000    7.210000    8.290000
  Q      8.140000    5.890000   14.510000
  Q      8.430000    5.960000   16.100000
  Q      8.050000    6.170000   15.340000
  Q      2.130000    6.540000    9.260000
  Q      2.020000    6.720000    7.750000
  Q      1.800000    6.880000    8.560000
  Q      7.880000   18.170000   17.830000
  Q      8.510000   18.040000   16.460000
  Q      8.280000   18.450000   17.160000
  Q     12.240000    6.770000    8.250000
  Q     13.640000    6.290000    8.010000
  Q     12.910000    6.310000    8.410000
  Q     14.080000    6.030000   10.500000
  Q     15.580000    5.730000   10.670000
  Q     14.820000    6.030000   10.890000
  Q     12.830000    2.880000    6.500000
  Q     14.030000    2.880000    5.660000
  Q     13.530000    2.540000    6.190000
  Q     19.110000    8.730000   18.570000
  Q     17.930000    9.300000   19.280000
  Q     18.610000    8.830000   19.230000
  Q     10.340000   11.550000    1.360000
  Q     11.440000   11.180000    0.270000
  Q     10.900000   11.040000    0.950000
  Q      5.790000   12.530000    0.910000
  Q      6.390000   12.790000    2.380000
  Q      5.850000   12.920000    1.700000
  Q      1.790000    6.400000    5.260000
  Q      3.190000    6.180000    5.440000
  Q      2.380000    6.070000    5.640000
  Q      4.920000   14.650000   15.120000
  Q      4.830000   15.770000   16.270000
  Q      4.950000   15.420000   15.490000
  Q      5.610000   18.620000   12.210000
  Q      6.040000   17.980000   10.950000
  Q      5.570000   18.080000   11.580000
  Q     13.350000    7.100000    3.560000
  Q     13.310000    6.850000    4.900000
  Q     13.020000    7.230000    4.270000
  Q     14.200000    2.060000   11.540000
  Q     14.170000    2.160000   13.030000
  Q     14.020000    1.770000   12.320000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.734960   21.656261   22.393255
   1 H     1.0000    0     1.008   24.642029   23.338118   22.846789
   2 H     1.0000    0     1.008   25.095563   20.068892   22.412152
   3 C     6.0000    0    12.011   22.317666   22.015309   19.842124
   4 H     1.0000    0     1.008   21.221624   23.810549   20.049994
   5 H     1.0000    0     1.008   23.848344   22.431049   18.519316
   6 C     6.0000    0    12.011   20.560220   19.672049   19.142926
   7 H     1.0000    0     1.008   19.520871   18.953953   20.824782
   8 H     1.0000    0     1.008   21.637364   18.254754   18.235857
   9 C     6.0000    0    12.011   18.727186   20.427940   17.102022
  10 H     1.0000    0     1.008   19.709844   21.013755   15.401268
  11 H     1.0000    0     1.008   17.328789   21.826337   17.820117
  12 O     8.0000    0    15.999   17.290994   18.160268   16.516206
  13 H     1.0000    0     1.008   16.232747   17.536659   17.839015
  14 O     8.0000    0    15.999   21.901926   21.051549   24.339673
  15 H     1.0000    0     1.008   22.657816   21.259419   25.945940
  16 O     8.0000    0    15.999   29.196269   20.257864   19.955508
  17 H     1.0000    0     1.008   30.859228   19.672049   19.369693
  18 H     1.0000    0     1.008   29.706495   21.637364   21.051549
  19 O     8.0000    0    15.999   12.056453   15.495754   15.080015
  20 H     1.0000    0     1.008   10.714747   16.535104   14.305227
  21 H     1.0000    0     1.008   12.207631   16.213850   16.724076
  22 O     8.0000    0    15.999   12.793446   22.412152   21.221624
  23 H     1.0000    0     1.008   14.361919   22.979070   22.147590
  24 H     1.0000    0     1.008   12.491090   23.489296   19.804330
  25 O     8.0000    0    15.999   22.714508   22.827892   30.594666
  26 H     1.0000    0     1.008   22.412152   21.637364   31.974166
  27 H     1.0000    0     1.008   24.471953   22.393255   30.084440
  28 O     8.0000    0    15.999   20.654707   22.657816    9.694295
  29 H     1.0000    0     1.008   19.275207   21.429494    9.467528
  30 H     1.0000    0     1.008   20.068892   23.999522   10.658055
  31 O     8.0000    0    15.999   11.772994   28.704940   16.969741
  32 H     1.0000    0     1.008   11.810788   26.815214   16.591795
  33 H     1.0000    0     1.008   11.886377   29.385241   15.212295
  34 O     8.0000    0    15.999   10.865925   23.375912   16.516206
  35 H     1.0000    0     1.008    9.410836   22.393255   17.272097
  36 H     1.0000    0     1.008   11.961966   22.147590   15.665830
  37 O     8.0000    0    15.999   13.851693   20.957063   13.095802
  38 H     1.0000    0     1.008   12.472192   19.653152   12.812343
  39 H     1.0000    0     1.008   15.344576   19.974405   13.473747
  40 O     8.0000    0    15.999   30.594666   24.264084   24.094008
  41 H     1.0000    0     1.008   32.295420   24.150700   24.717618
  42 H     1.0000    0     1.008   30.670255   25.643584   22.922378
  43 O     8.0000    0    15.999   18.878364   28.251406   18.349241
  44 H     1.0000    0     1.008   18.651597   28.100228   20.125583
  45 H     1.0000    0     1.008   20.598015   28.818324   18.292549
  46 O     8.0000    0    15.999   20.484631   14.343021   14.172946
  47 H     1.0000    0     1.008   19.124028   13.171391   14.739864
  48 H     1.0000    0     1.008   19.747638   15.873700   14.702069
  49 O     8.0000    0    15.999   24.925488   27.060878   14.588686
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  52 O     8.0000    0    15.999   24.415262   28.138022   19.577563
  53 H     1.0000    0     1.008   24.774310   27.911255   17.820117
  54 H     1.0000    0     1.008   26.021529   28.856118   20.049994
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  62 H     1.0000    0     1.008   13.738309   13.435953   12.491090
  63 H     1.0000    0     1.008   14.513097   12.415501    9.883268
  64 O     8.0000    0    15.999   29.347447   16.024878   23.092453
  65 H     1.0000    0     1.008   29.271858   17.404378   21.883029
  66 H     1.0000    0     1.008   28.893913   14.456405   22.223179
  67 O     8.0000    0    15.999   22.317666   19.067337   34.298529
  68 H     1.0000    0     1.008   23.753858   17.971296   34.015070
  69 H     1.0000    0     1.008   20.900371   18.103576   33.826098
  70 O     8.0000    0    15.999   16.856357   22.827892   24.547542
  71 H     1.0000    0     1.008   18.538213   22.204282   24.547542
  72 H     1.0000    0     1.008   16.232747   22.185385   26.153810
  73 O     8.0000    0    15.999   20.446837   16.327234   26.966392
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  75 H     1.0000    0     1.008   20.900371   17.423275   25.662481
  76 O     8.0000    0    15.999   22.563330   28.081330   30.254515
  77 H     1.0000    0     1.008   22.884583   26.304988   30.160029
  78 H     1.0000    0     1.008   22.015309   28.799426   28.648248
  79 O     8.0000    0    15.999    8.465973   18.613802   12.604473
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  81 H     1.0000    0     1.008    7.483315   19.898816   13.303672
  82 O     8.0000    0    15.999   14.796556   24.642029    8.239206
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  85 O     8.0000    0    15.999    8.976199   21.297214   24.925488
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  88 O     8.0000    0    15.999   13.417056   17.120919   20.125583
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  90 H     1.0000    0     1.008   12.906829   18.821672   20.484631
  91 O     8.0000    0    15.999   17.120919   19.483076    7.974644
  92 H     1.0000    0     1.008   17.234302   17.801220    7.502213
  93 H     1.0000    0     1.008   16.780768   20.598015    6.576247
  94 O     8.0000    0    15.999   27.665591   23.489296   28.119125
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  97 O     8.0000    0    15.999   24.358570   19.256309   11.810788
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 517 Q     0.6645    0     0.000   10.450186    9.070685   24.963282
 518 Q     0.6645    0     0.000   10.450186   11.168281   23.149145
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 524 Q     0.6645    0     0.000   16.478412   28.459276   24.339673
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 526 Q     0.6645    0     0.000   24.887693   30.273413   25.775864
 527 Q     0.6645    0     0.000   26.040426   28.988399   28.100228
 528 Q    -1.3290    0     0.000   26.040426   29.744289   26.701830
 529 Q     0.6645    0     0.000    6.595144   34.166249   13.983973
 530 Q     0.6645    0     0.000    5.121158   35.640235   16.157158
 531 Q    -1.3290    0     0.000    5.574692   34.355221   15.325679
 532 Q     0.6645    0     0.000   13.265877   38.909461   22.960173
 533 Q     0.6645    0     0.000   13.360364   38.833872   25.927043
 534 Q    -1.3290    0     0.000   13.284775   38.210262   24.471953
 535 Q     0.6645    0     0.000   20.068892   29.971056   24.906590
 536 Q     0.6645    0     0.000   20.352350   32.125344   26.909700
 537 Q    -1.3290    0     0.000   20.843679   31.067098   25.832556
 538 Q     0.6645    0     0.000   16.497309   29.687598   34.487502
 539 Q     0.6645    0     0.000   18.557111   31.407248   35.243392
 540 Q    -1.3290    0     0.000   17.517761   30.367899   35.526851
 541 Q     0.6645    0     0.000   16.043775   19.294104   39.060639
 542 Q     0.6645    0     0.000   17.102022   19.520871   41.800742
 543 Q    -1.3290    0     0.000   16.251645   18.935056   40.648009
 544 Q     0.6645    0     0.000   26.607344   15.779213    4.025117
 545 Q     0.6645    0     0.000   25.889248   14.758761    1.455089
 546 Q    -1.3290    0     0.000   26.210501   14.702069    2.966870
 547 Q     0.6645    0     0.000   11.527329   20.786987    8.976199
 548 Q     0.6645    0     0.000    9.070685   20.805885    7.577802
 549 Q    -1.3290    0     0.000   10.563569   20.390145    7.823466
 550 Q     0.6645    0     0.000   33.996173   26.021529   16.119364
 551 Q     0.6645    0     0.000   35.111112   26.040426   18.916159
 552 Q    -1.3290    0     0.000   35.092214   25.870351   17.272097
 553 Q     0.6645    0     0.000   13.738309   29.234063    4.100706
 554 Q     0.6645    0     0.000   12.169836   31.955269    4.573137
 555 Q    -1.3290    0     0.000   13.284775   30.651358    4.913288
 556 Q     0.6645    0     0.000   28.780529   29.593111   24.169597
 557 Q     0.6645    0     0.000   30.840331   30.859228   22.714508
 558 Q    -1.3290    0     0.000   29.630906   29.819878   22.884583
 559 Q     0.6645    0     0.000   17.423275   15.098912   30.670255
 560 Q     0.6645    0     0.000   16.346131   16.969741   32.654468
 561 Q    -1.3290    0     0.000   17.461069   16.213850   31.822988
 562 Q     0.6645    0     0.000   15.930391   28.723837   30.141132
 563 Q     0.6645    0     0.000   13.001316   29.101782   31.048200
 564 Q    -1.3290    0     0.000   14.607583   28.818324   31.161584
 565 Q     0.6645    0     0.000   39.419687   12.207631   15.911494
 566 Q     0.6645    0     0.000   39.306304   14.815453   14.834350
 567 Q    -1.3290    0     0.000   38.777180   13.624925   15.665830
 568 Q     0.6645    0     0.000   15.382371   11.130487   27.419926
 569 Q     0.6645    0     0.000   15.930391   11.262768   30.424591
 570 Q    -1.3290    0     0.000   15.212295   11.659610   28.988399
 571 Q     0.6645    0     0.000    4.025117   12.358809   17.498864
 572 Q     0.6645    0     0.000    3.817247   12.698960   14.645378
 573 Q    -1.3290    0     0.000    3.401507   13.001316   16.176056
 574 Q     0.6645    0     0.000   14.891042   34.336324   33.693817
 575 Q     0.6645    0     0.000   16.081569   34.090659   31.104892
 576 Q    -1.3290    0     0.000   15.646932   34.865447   32.427700
 577 Q     0.6645    0     0.000   23.130248   12.793446   15.590241
 578 Q     0.6645    0     0.000   25.775864   11.886377   15.136706
 579 Q    -1.3290    0     0.000   24.396364   11.924172   15.892597
 580 Q     0.6645    0     0.000   26.607344   11.395049   19.842124
 581 Q     0.6645    0     0.000   29.441933   10.828131   20.163378
 582 Q    -1.3290    0     0.000   28.005741   11.395049   20.579118
 583 Q     0.6645    0     0.000   24.245186    5.442411   12.283220
 584 Q     0.6645    0     0.000   26.512858    5.442411   10.695850
 585 Q    -1.3290    0     0.000   25.567995    4.799904   11.697405
 586 Q     0.6645    0     0.000   36.112666   16.497309   35.092214
 587 Q     0.6645    0     0.000   33.882790   17.574453   36.433920
 588 Q    -1.3290    0     0.000   35.167803   16.686282   36.339434
 589 Q     0.6645    0     0.000   19.539768   21.826337    2.570028
 590 Q     0.6645    0     0.000   21.618467   21.127138    0.510226
 591 Q    -1.3290    0     0.000   20.598015   20.862577    1.795240
 592 Q     0.6645    0     0.000   10.941514   23.678268    1.719651
 593 Q     0.6645    0     0.000   12.075350   24.169597    4.497548
 594 Q    -1.3290    0     0.000   11.054898   24.415262    3.212534
 595 Q     0.6645    0     0.000    3.382610   12.094247    9.939959
 596 Q     0.6645    0     0.000    6.028226   11.678508   10.280110
 597 Q    -1.3290    0     0.000    4.497548   11.470638   10.658055
 598 Q     0.6645    0     0.000    9.297453   27.684488   28.572659
 599 Q     0.6645    0     0.000    9.127377   29.800981   30.745844
 600 Q    -1.3290    0     0.000    9.354144   29.139577   29.271858
 601 Q     0.6645    0     0.000   10.601364   35.186701   23.073556
 602 Q     0.6645    0     0.000   11.413946   33.977276   20.692501
 603 Q    -1.3290    0     0.000   10.525775   34.166249   21.883029
 604 Q     0.6645    0     0.000   25.227844   13.417056    6.727425
 605 Q     0.6645    0     0.000   25.152255   12.944624    9.259658
 606 Q    -1.3290    0     0.000   24.604234   13.662720    8.069131
 607 Q     0.6645    0     0.000   26.834111    3.892836   21.807440
 608 Q     0.6645    0     0.000   26.777419    4.081808   24.623132
 609 Q    -1.3290    0     0.000   26.493960    3.344815   23.281426

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.039278595950     0.00000000     0.00000000
 H      1   2   0     1.106390527797   110.33595846     0.00000000
 C      1   2   3     1.555988431834   108.56670020   233.80733870
 H      4   1   2     1.118481112938   105.56538044   310.74376604
 H      4   1   2     1.092931836850   102.88766931    61.72142659
 C      4   1   2     1.593549497192   112.81348181   187.62463380
 H      7   4   1     1.113103768748   111.61479489    41.67712508
 H      7   4   1     1.057260611202   110.04580334   275.66579856
 C      7   4   1     1.505755624263   109.61990517   164.10294150
 H     10   7   4     1.084665847162   111.23686723    60.58885160
 H     10   7   4     1.113373252777   111.09548905   292.01322772
 O     10   7   4     1.453856939317   105.68951023   177.59927129
 H     13  10   7     0.955248658727   115.80702370    65.64387244
 O      1   2   3     1.450586088448   109.49859312   115.26546773
 H     15   1   2     0.945832966226   109.24824975   313.48944336
 O      3   1   2     2.531580533975   121.54619575   308.08909747
 H     17   3   1     0.983158176490   156.44744746   175.36333899
 H     17   3   1     0.970669871790    87.78206752    64.67110718
 O     14  13  10     2.860437029546   102.08353561   146.39781670
 H     20  14  13     0.987268960314   123.86618300   283.66614001
 H     20  14  13     0.952732911156    47.03460429   209.16704168
 O     12  10   7     3.015974137820   143.21766914   288.40756878
 H     23  12  10     1.009455298664    70.48546516    98.58538404
 H     23  12  10     0.955510334847    74.10401377   217.11026679
 O     16  15   1     2.596420613075   153.31954216   135.03649023
 H     26  16  15     0.977445650663   119.97836463   101.94753832
 H     26  16  15     0.995339138184    71.33197590   195.20726052
 O     11  10   7     3.182341904950   160.19945402   170.33305465
 H     29  11  10     0.984784240329    79.55599183   324.83997925
 H     29  11  10     0.927523584606    68.58969572    80.09824627
 O     25  23  12     3.164174457896   155.85992694   247.22944940
 H     32  25  23     1.020000000000    40.13173015   178.28701816
 H     32  25  23     0.999049548321   138.45149408   158.64508363
 O     33  32  25     1.887855926706   160.75450095    68.68522832
 H     35  33  32     1.011582918005   133.53448696   357.84587796
 H     35  33  32     0.980510071340   119.48199164   181.27556280
 O     37  35  33     1.801804650899   155.02589381   310.77825410
 H     38  37  35     1.015627884611    87.14022788   250.86662969
 H     38  37  35     0.966695401872   119.04365256   145.71150188
 O     19  17   3     2.178325044616   168.97356365    46.56482107
 H     41  19  17     0.960468635615   114.59855319    93.42568591
 H     41  19  17     0.958592718520    90.96863736   198.58459814
 O      5   4   1     2.805369850840   155.38866317   150.65917903
 H     44   5   4     0.950999474237    70.62218495   179.39434453
 H     44   5   4     0.958644876897    81.52394772   283.40816483
 O     13  10   7     2.911030745286   111.10600036   292.94740217
 H     47  13  10     0.996393496566    83.33992068   159.67010090
 H     47  13  10     0.941594392507    15.40750461   327.81563247
 O     46  44   5     3.154457164078   128.04659090    69.11547964
 H     50  46  44     0.961145150329   117.18786452   286.11574803
 H     50  46  44     0.959218431850    65.34767485    21.60460689
 O     46  44   5     2.161573500948   145.60074326   342.14604585
 H     53  46  44     0.956765383989    84.30014009   117.73562048
 H     53  46  44     0.964053940400   147.12726600   212.30197029
 O     29  11  10     3.183724234289   145.53197715   208.04556442
 H     56  29  11     0.967780966955    23.91612782   277.36531254
 H     56  29  11     0.970978887515    89.24377649   125.36316656
 O     51  50  46     1.853348321282   171.44138024   175.97140346
 H     59  51  50     0.958227530391   114.11180291   268.46740512
 H     59  51  50     0.975141015443   116.96491847   141.75798143
 O     20  14  13     2.838961077577   112.79475004    53.70457159
 H     62  20  14     0.992673158698    23.00678320   334.45581118
 H     62  20  14     0.938349615016   123.86895154   293.62381941
 O     17   3   1     2.789193431801    71.77452726   170.09855407
 H     65  17   3     0.971648084442     4.75167804   105.43869755
 H     65  17   3     0.978825827203   113.22022168    97.96591665
 O     27  26  16     1.834393632784   169.44825925    53.99500665
 H     68  27  26     0.967729300993   108.60287969     8.53900043
 H     68  27  26     0.940797534010   104.20856952   256.93443402
 O     24  23  12     1.833493932360   156.23569994   248.08916972
 H     71  24  23     0.949210198007   133.64575343    97.07969582
 H     71  24  23     0.973139250056   112.09389239   324.21729865
 O     16  15   1     2.910773093183    83.82582290   227.52893044
 H     74  16  15     0.958384056629    99.62032033   139.61352975
 H     74  16  15     0.932791509395    37.04243355    18.03444873
 O     26  16  15     2.786969680495   104.91269774   295.10913205
 H     77  26  16     0.956556323485    10.89969553   306.58494562
 H     77  26  16     0.975192288731   116.96996475    17.49030107
 O     21  20  14     1.853672031401   173.66558076    68.14839755
 H     80  21  20     0.970360757657   108.14614508   106.57805002
 H     80  21  20     0.932577074563   126.72853553   237.07097291
 O     30  29  11     2.988210166638   103.82320798   107.09114942
 H     83  30  29     0.942920993509   155.71918537   269.14010252
 H     83  30  29     0.964002074687    49.20709519   248.73747528
 O     23  12  10     2.875778155561   160.84557688    10.04309292
 H     86  23  12     0.936269192060   106.88629206   166.55726938
 H     86  23  12     0.938189746267    16.49402992    98.75323208
 O     14  13  10     1.931993788810   161.87907133    79.68285052
 H     89  14  13     0.950578771065   115.39500471   210.02460895
 H     89  14  13     0.958644876897   103.55844398   321.54907617
 O     30  29  11     1.727599490623   159.78341184   186.88847143
 H     92  30  29     0.926390846241   130.80210571    91.26980318
 H     92  30  29     0.963379468330    96.28148693   323.13089258
 O     28  26  16     2.067389658482   146.66016859    77.79439486
 H     95  28  26     0.986204846875   146.46516296   306.80670829
 H     95  28  26     0.974987179403    95.03772401    79.13013457
 O     60  59  51     1.889259114044   161.09645759    30.13611867
 H     98  60  59     0.969845348496   125.97710019   154.21883198
 H     98  60  59     0.967470929796   118.38049183   325.31464702
 O     31  29  11     2.054117815511   166.55153334    26.93193911
 H    101  31  29     0.948419738302   147.22372333   340.56863152
 H    101  31  29     0.947734139936   104.43528330   164.38056211
 O     18  17   3     1.842633984274   167.69756318   124.21453868
 H    104  18  17     0.999049548321   135.75321961    94.69396274
 H    104  18  17     1.041825321251   115.66037406   242.59837997
 Q    106 104  18     3.533765696817   100.43175403   254.53924007
 Q    107 106 104     1.620678870104    50.71338212   237.48321430
 Q    107 106 104     0.861336171306    41.37888139   265.15057251
 Q     46  44   5     6.190395787024   101.89411637   190.09509163
 Q    110  46  44     1.551966494484    78.87820388    97.11148814
 Q    110  46  44     0.836719785830    79.56762828    72.86202540
 Q     34  32  25     2.204926302623   147.53155168   293.02957872
 Q    113  34  32     1.560512736250    69.84448316   137.10786618
 Q    114 113  34     0.849176071260    25.26406551    33.02750960
 Q     62  20  14     5.285726061763   100.76253705   115.57023695
 Q    116  62  20     1.390683285295    69.98599543    31.89198244
 Q    117 116  62     0.788986691903    28.41946347   320.68326675
 Q     46  44   5     2.708855847032   130.65376588   142.62332621
 Q    119  46  44     1.537693077308    68.02791968    63.64681060
 Q    120 119  46     0.840297566342    25.19426160    48.98147483
 Q    120 119  46     2.591833327975   157.34758067   280.31325869
 Q    122 120 119     1.420422472365    63.87981368   229.37153501
 Q    123 122 120     0.796868872525    27.05812009    14.75251875
 Q     65  17   3     1.945995888999   124.00045472   252.66907137
 Q    125  65  17     1.500199986668   138.28162848   199.76789838
 Q    125  65  17     0.816884324736   160.20271954   232.39439121
 Q    111 110  46     2.199409011530   118.46298950    52.50236376
 Q    128 111 110     1.505722417977    78.58202734   130.39069871
 Q    129 128 111     0.822496200599    24.47124762    34.41626480
 Q     67  65  17     5.927208449177   171.12868085   113.10181935
 Q    131  67  65     1.523187447427    48.82793595     9.44842594
 Q    131  67  65     0.829337084665    41.88914059    44.89651815
 Q    126 125  65     3.702283079398   130.01820272   237.49977789
 Q    134 126 125     1.514463601411    58.17386808   103.57607205
 Q    134 126 125     0.820548596976    34.05176719    92.62052245
 Q    132 131  67     3.420365477548    98.75844327   247.28464247
 Q    137 132 131     1.652452722470    49.38892856   106.95345822
 Q    138 137 132     0.884137998279    22.09529297   263.56845994
 Q     77  26  16     1.729768770674   102.79702733   211.58019262
 Q    140  77  26     1.584013888828   142.05329122    52.88196770
 Q    141 140  77     0.840832920383    22.80235964   189.04051596
 Q     82  80  21     4.097242975465   163.89825804   183.31586707
 Q    143  82  80     1.540324641107    71.99362622   227.07682126
 Q    143  82  80     0.828492607088    47.84963686   230.16978999
 Q     81  80  21     2.691653766739   125.76115852   304.96840938
 Q    146  81  80     1.624623033199    84.57536747    63.82808807
 Q    147 146  81     0.861742420912    19.98514011    60.48742299
 Q    118 117 116     4.727631542326   120.72064128   229.74761536
 Q    149 118 117     1.598405455446   122.10353736   169.03920256
 Q    149 118 117     0.863191751582    98.44764256   175.56656874
 Q     86  23  12     4.422827150138   135.72292918   346.98120150
 Q    152  86  23     1.538375766840    77.01261980   148.27836183
 Q    153 152  86     0.823953882205    26.59856804   219.12571027
 Q     64  62  20     2.301325704893   173.46101119   199.43461433
 Q    155  64  62     1.451413104530    74.58049359    15.55218578
 Q    155  64  62     0.801623352953    69.66441900    45.30120844
 Q    144 143  82     2.504775439036   123.63785672   164.21506574
 Q    158 144 143     1.540324641107    67.48805188   179.16511255
 Q    158 144 143     0.844807670420    50.29179549   157.79088823
 Q    160 158 144     2.101642215031    96.27300620   236.23065639
 Q    161 160 158     1.517959156236   117.15281864   281.84656157
 Q    162 161 160     0.831083629968    25.18778143   179.71266804
 Q     83  30  29     3.204184763711    90.26329836    76.37331565
 Q    164  83  30     1.639115615202    20.82247082   352.79786108
 Q    165 164  83     0.873212459829    20.51774715   150.60020646
 Q    115 114 113     3.530750628408    90.15287918   115.91487425
 Q    167 115 114     1.587387791310    19.94515376    99.94107292
 Q    168 167 115     0.850764362206    22.46591879   205.18766248
 Q    155  64  62     3.056942917360   157.35334572   287.48478913
 Q    170 155  64     1.491676908717   135.16573577   100.66092739
 Q    171 170 155     0.820609529557    26.57073069   280.09317235
 Q     87  86  23     2.514378650880   148.62925346   214.77165554
 Q    173  87  86     1.579208662590    83.58421461    42.03180420
 Q    174 173  87     0.850881895447    22.30256847   355.92030391
 Q     27  26  16     3.861851887372    98.35355924   245.48463688
 Q    176  27  26     1.597779709472    79.37308782    68.27830682
 Q    176  27  26     0.867755725997   100.31404150    78.60199574
 Q    149 118 117     2.070627924085    34.00508993    90.68248376
 Q    179 149 118     1.567513955281   114.25801849   331.06645258
 Q    179 149 118     0.845813218152   110.20198709   306.20796652
 Q     68  27  26     1.724557914365   102.54247399   129.88671560
 Q    182  68  27     1.605584005899   130.39201616     9.13932842
 Q    183 182  68     0.853990632267    21.79963737   199.72269270
 Q    103 101  31     2.067292915868   146.05825246   269.21416446
 Q    185 103 101     1.524663897389    71.85848348   118.31447302
 Q    186 185 103     0.846049643933    26.03965053    70.70428359
 Q    116  62  20     2.149930231426    34.55890574   178.82738825
 Q    188 116  62     1.623607095328   122.59306565    72.76695176
 Q    189 188 116     0.866371744692    23.41610487   187.43144786
 Q     99  98  60     3.182341904950    96.25925377   278.52649510
 Q    191  99  98     1.593298465448    81.16915404   296.01940018
 Q    192 191  99     0.853404944912    22.67832653   240.78590304
 Q     97  95  28     3.945706527353   124.75208251   211.57804379
 Q    194  97  95     1.550161281932    58.05125372    86.77858207
 Q    194  97  95     0.824681756801    75.45679283   101.17130999
 Q    186 185 103     2.695867207412   108.94575553   141.09316688
 Q    197 186 185     1.634472391936    96.26305033    53.96631428
 Q    198 197 186     0.868849814410    21.09973207   253.39003385
 Q    189 188 116     2.328368527532   149.71976463    30.55458720
 Q    200 189 188     1.604088526235    77.81850282   322.64186915
 Q    201 200 189     0.870000000000    23.40815596    33.77734070
 Q     69  68  27     4.069078519763   116.54028262   208.18029856
 Q    203  69  68     1.624376803577    49.67495906   188.10605507
 Q    203  69  68     0.872353139503    63.94744852   209.90353191
 Q    154 153 152     4.261549014150   100.91039288   147.47288873
 Q    206 154 153     1.511323922923   144.65383796    43.53128591
 Q    206 154 153     0.820121942153   124.25798289    24.95890471
 Q    175 174 173     2.079879804219    94.08275435   255.49260912
 Q    209 175 174     1.455300656222   145.25324139   130.53910128
 Q    210 209 175     0.812157620170    28.10157563   218.32855154
 Q     97  95  28     4.195819347875   130.93411095   111.44585492
 Q    212  97  95     1.511654722481    91.65786788   107.40212467
 Q    213 212  97     0.812773031049    26.28442768    26.82840939
 Q     56  29  11     3.276797216796   112.66765739   303.55572748
 Q    215  56  29     1.603309078126    89.30528626    50.70446253
 Q    216 215  56     0.859011059300    23.23045257   240.58489338
 Q    141 140  77     3.079902595862   124.84738190   283.44947124
 Q    218 141 140     1.493552811252   105.22233723    10.06042489
 Q    219 218 141     0.826377637645    26.50650927    75.08138512
 Q    164  83  30     2.223713110993   117.53041459   174.61140827
 Q    221 164  83     1.587135784991    79.41033680   100.06076260
 Q    221 164  83     0.851880273278    55.38117013    97.40046257
 Q    106 104  18     2.022893966574   163.18562354   192.21947714
 Q    224 106 104     1.608632960001    74.01007110   125.49911104
 Q    225 224 106     0.864580823290    23.67921795    62.52558033
 Q    106 104  18     2.264994481229    82.18901853   103.61482479
 Q    227 106 104     1.566843961599   171.05173252    90.62614913
 Q    227 106 104     0.847938677028   160.48972282   203.98165976
 Q     45  44   5     2.048658097390    83.23800365   185.01189056
 Q    230  45  44     1.607109205997   113.74220199    82.84062796
 Q    231 230  45     0.863539228987    21.79492374   156.68741106
 Q    117 116  62     2.627869859791   118.07993161   169.78784680
 Q    233 117 116     1.480337799288    99.27223088    87.00268029
 Q    234 233 117     0.809567785920    26.43774203    13.34685282
 Q    170 155  64     2.530079050148    62.79530067   231.05820969
 Q    236 170 155     1.573403953217    71.94166689    71.58404038
 Q    236 170 155     0.831203946093    62.69525916    48.29437546
 Q    118 117 116     2.427962108436    99.26747816   174.04646111
 Q    239 118 117     1.564800306748   135.78396993   244.93410677
 Q    239 118 117     0.827163828996   155.23335700   214.98709620
 Q    129 128 111     4.519214533522    98.47108789   125.50848288
 Q    242 129 128     1.477768588108    90.49846521   243.73312751
 Q    242 129 128     0.801685723959   110.55576419   261.95972665
 Q    206 154 153     2.883435450986   124.88708331   220.23746310
 Q    245 206 154     1.478276022940   146.21734062   315.29466213
 Q    245 206 154     0.818413098624   120.48844713   320.04909537
 Q    145 143  82     1.872431574184   130.75861009   308.68335067
 Q    248 145 143     1.500266642967   134.25581700     0.43345221
 Q    248 145 143     0.826075057123   160.14264450     7.32103558
 Q     50  46  44     1.999249859322   106.91113486   153.36480954
 Q    251  50  46     1.537075144552   110.28743042   143.06247731
 Q    251  50  46     0.827042925125   133.28205454   146.56062724
 Q    212  97  95     2.716431482663    73.98284472    21.50365600
 Q    254 212  97     1.527645246777    75.91195571   138.90019625
 Q    255 254 212     0.832586331860    24.69228217   155.07347759
 Q    213 212  97     2.875326068466    99.66203382    81.38065122
 Q    257 213 212     1.612110418055    92.55331595   255.47122551
 Q    258 257 213     0.859185660960    21.02356481   201.36847167
 Q    228 227 229     2.118702433094    78.04762811   127.93245098
 Q    260 228 227     1.624469144059    89.28415177   119.26027575
 Q    260 228 227     0.869137503506    96.82712917   140.98568244
 Q    150 149 118     4.678781892758   111.41675399   162.94378010
 Q    263 150 149     1.578100123566   117.42688167   128.15034840
 Q    263 150 149     0.844334057112   129.00183230   152.58899171
 Q    254 212  97     2.995429852292    66.23000795   293.48916820
 Q    266 254 212     1.524565511875   139.51994054    18.15835386
 Q    266 254 212     0.830722577038   142.99611268   338.43141494
 Q     48  47  13     3.428716961197   114.62284798   280.05893309
 Q    269  48  47     1.537823136775    71.92197492   310.06350657
 Q    270 269  48     0.833786543427    23.12391289   125.37924892
 Q    236 170 155     3.114658889830    71.81227009   283.60037829
 Q    272 236 170     1.582213639178    87.87187090    58.57701416
 Q    273 272 236     0.853404944912    24.26280476   229.95155044
 Q    215  56  29     2.827525419868    69.37352524   221.61126001
 Q    275 215  56     1.532970971676    56.71814303    61.96747931
 Q    276 275 215     0.842436941260    26.45485370    37.61929127
 Q    162 161 160     3.264061886668   127.19833237   263.89590316
 Q    278 162 161     1.597685826438    68.96668312   107.29173792
 Q    278 162 161     0.843386032609    92.74005504   108.11456423
 Q    124 123 122     2.309848479879    88.89488478   109.09060428
 Q    281 124 123     1.469897955642   163.22156110   130.07229660
 Q    282 281 124     0.803865660418    27.30957258   184.34593541
 Q    244 242 129     2.205697168697   110.22477430   150.12301361
 Q    284 244 242     1.558364527317   137.61043448   358.60980922
 Q    284 244 242     0.851880273278   160.43489531    19.76069722
 Q    186 185 103     2.479213584990    98.82329223   261.85738578
 Q    287 186 185     1.611800235761    74.57116749   185.65082185
 Q    287 186 185     0.873727646352    53.80147064   199.17029899
 Q    153 152  86     2.145250568116    84.59261285   315.55623008
 Q    290 153 152     1.610620998249   116.19104299   108.49503875
 Q    290 153 152     0.868907359849   131.11373780   128.33929773
 Q    194  97  95     2.246819974987   123.33598140   320.23809203
 Q    293 194  97     1.620925661466    76.05126524   290.56317118
 Q    294 293 194     0.868907359849    23.10083869    84.90111183
 Q    294 293 194     2.550470544821   128.62846667   271.91480547
 Q    296 294 293     1.529117392485    55.43698940   213.45872365
 Q    296 294 293     0.843682404700    33.38620613   232.41977358
 Q    152  86  23     2.182590204321    61.59868257   292.64569145
 Q    299 152  86     1.509370729808    67.97712546   119.00226468
 Q    300 299 152     0.818901703503    26.46490293    60.86783645
 Q    180 179 149     2.042106755290    96.92953859   332.91358036
 Q    302 180 179     1.531045394494   110.77721181   135.63387642
 Q    302 180 179     0.836301381082   119.36636344   160.89311019
 Q    109 107 106     2.032879730825   123.59274649   101.68890884
 Q    305 109 107     1.547675676620   154.64213677   290.50736165
 Q    305 109 107     0.840059521701   160.50135131   227.34530519
 Q    114 113  34     2.112368339092   165.07699684   243.78766401
 Q    308 114 115     1.586379525839    76.89670993   156.82623122
 Q    308 114 115     0.861800440937    61.41898997   175.77466268
 Q    110  46  44     2.458556487047    83.02610547   211.33671756
 Q    311 110  46     1.596057643069    71.72469303    77.35818562
 Q    312 311 110     0.864754300365    23.28294937    12.15168383
 Q     59  51  50     1.704875362013    80.34930892    37.37250048
 Q    314  59  51     1.609875771605   157.11502359   278.32337471
 Q    315 314  59     0.868446889568    23.87072766   170.90445651
 Q    215  56  29     2.534876722841   162.67895837   280.25585606
 Q    317 215  56     1.590754537947   161.14553979    47.66076885
 Q    317 215  56     0.856154191720   162.55277542   122.89088384
 Q    126 125  65     2.868344470248   120.14855317   355.71139283
 Q    320 126 125     1.449689621954    83.50447447   319.68796015
 Q    321 320 126     0.811541742611    28.87678342   353.47077554
 Q    178 176  27     1.997748732949   121.25682448   181.53863149
 Q    323 178 176     1.472718574610   154.47668115   253.82737387
 Q    323 178 176     0.834865258590   175.95679147   123.70592446
 Q     87  86  23     3.590612761076   112.14998297   111.97275258
 Q    326  87  86     1.546285872664    57.58131426    13.12087827
 Q    327 326  87     0.828673639016    25.28544710   133.11084014
 Q    149 118 117     2.009004728715   114.96167894   321.19701765
 Q    329 149 118     1.496262009141    90.00762420   166.38486871
 Q    330 329 149     0.838212383588    27.97857789   299.68991561
 Q    196 194  97     2.150395312495   105.50273790   152.21042051
 Q    332 196 194     1.543178537953   135.83647641   352.93715233
 Q    332 196 194     0.840000000000   159.72388938     5.94840821
 Q    200 189 188     2.693752030162   128.68301066   200.74363812
 Q    335 200 189     1.516871781002    52.41415340   326.45874388
 Q    336 335 200     0.826861536172    24.47933636   325.80689617
 Q     65  17   3     2.017349746573   131.72040625   348.23351954
 Q    338  65  17     1.536684743205   112.68155912   198.47032260
 Q    338  65  17     0.828492607088   135.22200967   199.95105830
 Q    288 287 186     2.495716330034    97.91604972   108.73229507
 Q    341 288 287     1.548870556244    96.86575196   126.44888833
 Q    341 288 287     0.847938677028    90.60377603   101.94744358
 Q     95  28  26     1.986026183110   109.10264788   162.12289204
 Q    344  95  28     1.701910690959   142.68793019    98.44815136
 Q    345 344  95     0.897440805847    20.95989623   174.04069494
 Q    214 213 212     1.730433471706   124.00606061   183.82394117
 Q    347 214 213     1.589119252920   134.40058810   188.44607181
 Q    348 347 214     0.875271386485    25.21291742   182.40709645
 Q    182  68  27     2.492428534582    86.46938017   188.21141061
 Q    350 182  68     1.397819730867    55.27099780   234.03479024
 Q    351 350 182     0.768960337079    27.74368345   124.86420219
 Q    336 335 200     2.493772243009   112.01737254   169.67532929
 Q    353 336 335     1.590911688310    75.23507293   157.52740948
 Q    353 336 335     0.856095789033    65.20270719   179.21712404
 Q    253 251  50     3.612990451136    99.40322609   231.72369537
 Q    356 253 251     1.441943133414    16.54597295   291.13822028
 Q    356 253 251     0.811110350076    43.07324882   267.15150070
 Q    280 278 162     2.147743001385   117.35743090   123.47564550
 Q    359 280 278     1.718924082093   173.11698646   182.97356837
 Q    359 280 278     0.907083237636   161.03236950    78.75423191
 Q    150 149 118     2.379684853085   115.44768168   189.74424610
 Q    362 150 149     1.542303472083    82.42688193   211.61692395
 Q    363 362 150     0.845340168216    25.20901319   348.94465603
 Q    306 305 109     3.650123285589   126.57350292   113.01490960
 Q    365 306 305     1.530294089383    30.73273751   212.41838596
 Q    365 306 305     0.841189633793     4.68200817   186.77626512
 Q    276 275 215     2.215084648495   129.37097952    85.74546343
 Q    368 276 275     1.549483785007    74.19706006   238.14334197
 Q    369 368 276     0.845340168216    24.02141286   274.16531701
 Q    261 260 228     2.540590482545   146.35842172   256.15191664
 Q    371 261 260     1.549483785007    82.19204400     1.96483839
 Q    372 371 261     0.835882766900    23.94687014     3.39753034
 Q     81  80  21     3.035803023913   120.84556441   184.02416436
 Q    374  81  80     1.414708450530    56.38226509   327.25496531
 Q    375 374  81     0.794732659452    27.24279986   238.11476243
 Q    368 276 275     2.863319751617   110.88153942    17.61884800
 Q    377 368 276     1.591760032166    42.05716632   200.75047964
 Q    377 368 276     0.853814968245    19.89758615   217.46013015
 Q    206 154 153     2.109810418023    23.15144650   177.23461493
 Q    380 206 154     1.564672489692    79.25964774   119.84128140
 Q    380 206 154     0.833666600027    68.71100509   141.22066906
 Q    135 134 126     2.193695512144   131.64283011   181.00947683
 Q    383 135 134     1.520887898565    93.62766786   168.40221065
 Q    384 383 135     0.832225930863    24.95004143   285.32030196
 Q    136 134 126     2.016258911946    97.80233998    45.04983657
 Q    386 136 134     1.615085137075   156.12590413   180.50438462
 Q    387 386 136     0.869482604771    22.45660343   165.96405424
 Q    358 356 253     2.136586061922   141.84837982   181.76349508
 Q    389 358 356     1.691005617968   163.09195991    55.53089658
 Q    390 389 358     0.888931943402    21.47850024   186.16557006
 Q    356 253 251     2.640189387146   143.48814920    82.19176407
 Q    392 356 253     1.665082580535    69.31285306   111.02876765
 Q    393 392 356     0.883459110542    19.63445713   307.17755581
 Q    142 141 140     2.090813238910   114.92187249   118.44287831
 Q    395 142 141     1.617992583419   136.45613036   176.59684004
 Q    395 142 141     0.869712596206   157.19007831   193.92207623
 Q    235 234 233     2.143921640359    93.68658632   112.79512727
 Q    398 235 234     1.545218431161   120.01970071    97.00690302
 Q    399 398 235     0.850764362206    25.68702877   184.16023856
 Q    202 201 200     3.702755730534   113.27271151   133.71540416
 Q    401 202 201     1.616075493286    17.46743296    98.79841535
 Q    402 401 202     0.870057469366    23.21824889   181.83833418
 Q    130 129 128     1.964026476400    96.23701178   131.97343379
 Q    404 130 129     1.538993177373   138.65439769   130.63665021
 Q    404 130 129     0.841011296000   164.51371510   130.14672226
 Q    193 192 191     2.192167876783   103.55256717   222.82377730
 Q    407 193 192     1.552481883952   147.48387070   151.66484586
 Q    408 407 193     0.825408989532    25.32308764   188.19026748
 Q    385 384 383     2.149255685115    98.96078999   247.92291717
 Q    410 385 384     1.654025392792   138.85196366    75.96696495
 Q    410 385 384     0.880227243387   157.34018580    45.98891551
 Q    245 206 154     2.342733446212    73.53147126   168.97086653
 Q    413 245 206     1.520427571442    95.71660809   236.51179342
 Q    414 413 245     0.834505841801    26.91175320   318.55046331
 Q     86  23  12     2.038847713783    84.73527065   307.31125885
 Q    416  86  23     1.557369577204   143.33233113   259.11487401
 Q    417 416  86     0.839880943944    25.24300393   276.56158451
 Q    229 227 106     1.906672494164   140.26006665    53.48752018
 Q    419 229 227     1.617559890700   143.52122038   238.23416329
 Q    420 419 229     0.864869932418    23.24683835   179.00235880
 Q    210 209 175     2.388597915096   146.79097192    29.43607320
 Q    422 210 209     1.480743056712    54.98778493    47.31669139
 Q    423 422 210     0.822070556583    26.23307477    54.35468048
 Q    139 138 137     1.938891435847   108.51978240   192.08119832
 Q    425 139 138     1.535773420788   144.35809356   167.33319326
 Q    425 139 138     0.827707677867   167.22352721   183.25305413
 Q    208 206 154     2.059830090080    98.82948993   287.69998105
 Q    428 208 206     1.590000000000   174.41814354    59.60859890
 Q    428 208 206     0.840059521701   161.35858339   286.80169921
 Q     35  33  32     1.862552012697    87.13094051    94.95114322
 Q    431  35  33     1.594772711078   133.08784143   264.50345594
 Q    432 431  35     0.862844134244    23.31254630   200.41343388
 Q     73  71  24     2.381470134182   142.48789923   126.18157273
 Q    434  73  71     1.683864602633    78.77078010   206.50840871
 Q    435 434  73     0.882156448710    21.80026750   320.22515368
 Q     74  16  15     2.049463344390   118.61042374   319.45034585
 Q    437  74  16     1.539123126978   149.77299851   241.09298280
 Q    438 437  74     0.852525659438    25.65374049   190.96649599
 Q    391 390 389     1.967384049951   106.99245446   255.43599336
 Q    440 391 390     1.545186072937   123.36281693   122.74550731
 Q    440 391 390     0.851645466142   137.40804553    92.84503484
 Q    242 129 128     2.286175846255    53.61334628    85.10311436
 Q    443 242 129     1.461882348207    84.67096428   159.30164945
 Q    444 443 242     0.810987052918    27.90660378   326.25901786
 Q    331 330 329     2.274928570307   124.29735301   192.59925929
 Q    446 331 330     1.399928569606   120.70323945   216.00489686
 Q    447 446 331     0.803616824115    30.03908107   217.23637403
 Q    121 120 119     2.229372108913   100.57502494   160.00952522
 Q    449 121 120     1.556309737809   135.54032299    12.28188669
 Q    450 449 121     0.834625664595    23.75340334   242.61562027
 Q    350 182  68     2.251688255510   100.78216379    78.93586126
 Q    452 350 182     1.498966310495    88.12217387    68.10796350
 Q    452 350 182     0.808331615118    63.00045977    75.69577547
 Q    289 287 186     2.058494595572    88.30180475    83.17611332
 Q    455 289 287     1.571305189962   143.02340288    69.84568281
 Q    456 455 289     0.854458893101    24.48232313   156.64645543
 Q    263 150 149     2.166425627618    67.89998042   359.21501887
 Q    458 263 150     1.545671375164    85.01113255    94.34217502
 Q    459 458 263     0.853111950450    25.19313615   280.43376711
 Q    172 171 170     1.891269414970   128.04673583   138.50618139
 Q    461 172 171     1.611241757155   146.98707963    77.91061511
 Q    462 461 172     0.863828686720    22.60621229   165.33588548
 Q    340 338  65     1.982851482083    93.09862127   239.82549494
 Q    464 340 338     1.527776161615   134.95518266   334.18334658
 Q    464 340 338     0.828492607088   150.48576598   302.75534519
 Q    463 462 461     2.037768387231   100.19605717   141.38310862
 Q    467 463 462     1.509635717648   141.52908941   104.87440854
 Q    468 467 463     0.826377637645    27.08653422   134.05797364
 Q    387 386 136     2.067897482952   134.66817260     6.94830906
 Q    470 387 386     1.535740863557    85.68577987   227.26073401
 Q    470 387 386     0.850881895447    67.13102599   245.51354116
 Q    358 356 253     2.046313758933   101.29194863   234.52120943
 Q    473 358 356     1.558492861710   131.55507718   302.59296255
 Q    473 358 356     0.848587060943   157.88297854   314.13356194
 Q    228 227 229     2.200931620928   129.94442052   243.23705332
 Q    476 228 227     1.549128787416    84.50824927   146.12615856
 Q    477 476 228     0.841783820229    23.69485197    59.83021989
 Q    303 302 180     1.976891499299    90.58873487   249.13972991
 Q    479 303 302     1.510496607080   114.87356147   283.41648300
 Q    480 479 303     0.826256618733    25.67841925   140.13718671
 Q    392 356 253     2.400062499186    71.78427094   228.76567858
 Q    482 392 356     1.536359332969    76.11931819    86.32446667
 Q    482 392 356     0.837376856618    68.82988523   111.89973012
 Q    309 308 114     2.483606248986    75.19460758   168.44755883
 Q    485 309 308     1.598249041921   137.13878871    71.55739068
 Q    485 309 308     0.861800440937   118.97021184    50.66353181
 Q    141 140  77     2.349148782006   132.34506001   200.18194012
 Q    488 141 140     1.466560602225   110.06873291   169.25532447
 Q    488 141 140     0.824135911121   102.41419874   142.00228553
 Q    226 225 224     2.008407329204   107.39434506   128.10618769
 Q    491 226 225     1.501599147576   126.52647270   284.75786810
 Q    492 491 226     0.819878039711    23.82681260   181.10819277
 Q    249 248 145     2.357477465428   158.07339868    63.84103123
 Q    494 249 248     1.555474204222    70.33031413   241.58505306
 Q    495 494 249     0.839404550857    23.40957053   339.21626719
 Q    136 134 126     2.279495558232    89.68754901   264.28492562
 Q    497 136 134     1.555217026656   105.20352446   206.26343799
 Q    497 136 134     0.849176071260   122.36157795   224.31322789
 Q    225 224 106     2.169308645629   121.67690106   225.67871732
 Q    500 225 224     1.586064311433    79.30366495   186.77417796
 Q    500 225 224     0.857029754443    58.74940726   197.82442299
 Q    299 152  86     2.263271967749    98.46777119   231.60687333
 Q    503 299 152     1.510033112220   101.21335894    74.02439995
 Q    503 299 152     0.832466215531   117.45271945    96.44302285
 Q    295 294 293     1.846862203847   103.23130028   145.39976057
 Q    506 295 294     1.569235482648   140.52198483   276.93470067
 Q    507 506 295     0.845281018360    23.97532594   187.86649162
 Q    256 255 254     2.318663408087   122.26628014   221.26615798
 Q    509 256 255     1.608632960001   154.64190513   123.15853125
 Q    509 256 255     0.867698104181   149.29795567    73.64687643
 Q    370 369 368     2.008706051168   104.56081750   245.57288617
 Q    512 370 369     1.540000000000   139.66439497   164.24479801
 Q    513 512 370     0.818352002503    25.86652372   156.84399420
 Q    157 155  64     2.250088887133   126.65046490    93.85774933
 Q    515 157 155     1.496963593412   165.39083140   335.15751157
 Q    515 157 155     0.834026378480   168.08479944   172.93659358
 Q    448 447 446     1.913112646971   112.60729528   100.76897006
 Q    518 448 447     1.467548977036   141.75510239   341.21595251
 Q    518 448 447     0.805543294926   164.08171860   297.78588137
 Q    169 168 167     2.815066606672    83.86626779   251.09598598
 Q    521 169 168     1.559583277674    67.71323117    80.67633282
 Q    522 521 169     0.834625664595    23.99275887   202.27198394
 Q     71  24  23     1.649181615226    98.47239588   199.04517382
 Q    524  71  24     1.574706321826   135.94893054    45.43418862
 Q    525 524  71     0.866429454716    24.86460865   209.44617596
 Q     79  77  26     2.286744410729   120.97174147   260.15174117
 Q    527  79  77     1.532122710490    65.14199661     5.21760472
 Q    527  79  77     0.831023465373    88.91452407     5.17933999
 Q    169 168 167     1.961479033791   101.11846513   200.31667005
 Q    530 169 168     1.593518120386   151.08870707   119.74203642
 Q    531 530 169     0.844748483278    24.63502122   189.18515392
 Q    405 404 130     2.270880886352   145.38398681   342.89744120
 Q    533 405 404     1.571305189962    63.86265234   204.29818562
 Q    534 533 405     0.838689453850    24.65478204   272.94311058
 Q    526 525 524     1.926317730801    87.91576839   223.55030211
 Q    536 526 525     1.563873396410   138.33545716    39.08753031
 Q    537 536 526     0.840297566342    23.66630982   158.77539150
 Q    396 395 142     2.464102270605   128.06604355    22.31199974
 Q    539 396 395     1.475194902377    60.78889519   294.10941838
 Q    540 539 396     0.792148975888    27.13008393   315.67477971
 Q    430 428 208     2.100975963689    93.20254004   281.64511777
 Q    542 430 428     1.559006093638   172.68829266   323.72937702
 Q    543 542 430     0.818962758616    23.17977478    38.73110573
 Q    193 192 191     2.036590287711   106.48869025   151.42131970
 Q    545 193 192     1.511820095117   147.53579644    60.58265397
 Q    546 545 193     0.818413098624    23.29855026   172.12271583
 Q     39  38  37     2.175063217472    96.64171298   119.34647832
 Q    548  39  38     1.495894381298   131.55307574   213.97211827
 Q    548  39  38     0.822374610503   139.85388649   179.36853181
 Q    316 315 314     2.218828519737   108.88215824   160.27992942
 Q    551 316 315     1.593298465448   151.36296069   176.19903421
 Q    551 316 315     0.845517592957   163.37124006   229.16527570
 Q    223 221 164     2.117073451725   100.84072452   271.90321421
 Q    554 223 221     1.680773631397   125.79866361   273.75620332
 Q    554 223 221     0.897217922246   138.62654621   247.45656496
 Q    529 527  79     1.975980769137    98.76766101   159.84143100
 Q    557 529 527     1.493284969455   150.12906010    83.98327043
 Q    557 529 527     0.824196578493   162.60323037    18.50531462
 Q    434  73  71     2.219662136452   154.89258647   301.45118031
 Q    560 434  73     1.551612064918    65.77258916   211.10316467
 Q    561 560 434     0.837675354777    23.23841575   275.05970577
 Q    539 396 395     2.374889471112   127.44135408    40.16905738
 Q    563 539 396     1.634900608600    78.99783013   147.80145694
 Q    564 563 539     0.865216735853    21.21259170   339.16134140
 Q    224 106 104     2.109715620647   134.08563250   341.74343847
 Q    566 224 106     1.494289128649    81.50685216     5.71191997
 Q    567 566 224     0.817863069224    25.46415331   349.95812038
 Q    438 437  74     2.210180988064    88.35589008   291.66204519
 Q    569 438 437     1.617745344608   107.76101511    90.37449076
 Q    570 569 438     0.875271386485    22.94855597    28.87986247
 Q    400 399 398     1.821016199818   116.20389707   239.64558647
 Q    572 400 399     1.524663897389   138.32810188    67.77827731
 Q    572 400 399     0.845281018360   163.29380407    87.08174124
 Q    540 539 396     2.615052580733    74.48194699   199.48322865
 Q    575 540 539     1.513505863880    85.64857999   270.66569609
 Q    575 540 539     0.829035584279    95.48962219   247.22408716
 Q     47  13  10     1.787428320241   126.46416111    63.54324842
 Q    578  47  13     1.499333185119   144.19959923   221.85667114
 Q    578  47  13     0.828311535595   165.78267503   185.65901200
 Q     67  65  17     2.382456715242   161.74152750   303.19965537
 Q    581  67  65     1.539123126978    65.11195104   164.65169112
 Q    581  67  65     0.836480723030    45.90280554   182.29827696
 Q    337 336 335     2.203724120665   111.68161855   241.63140854
 Q    584 337 336     1.464786673888   140.11112073    65.42830079
 Q    585 584 337     0.804052237109    27.44625338   169.00621310
 Q    511 509 256     2.199886360701   108.03272707    19.24069511
 Q    587 511 509     1.490436177768   153.01449647    31.60364050
 Q    588 587 511     0.828130424511    26.37442273   172.45545048
 Q    166 165 164     2.039313610017   119.50424210   179.33203640
 Q    590 166 165     1.592168332809   146.36693380   210.67506032
 Q    590 166 165     0.861278120005   170.47473460   208.47046600
 Q    485 309 308     2.672695268825    92.27329216   224.15441054
 Q    593 485 309     1.608881599124    64.91293031    43.71776836
 Q    594 593 485     0.878009111570    24.06830899   319.63141351
 Q    573 572 400     2.520991868293   165.88389196    39.97056300
 Q    596 573 574     1.428565714274    78.79539542   179.23720637
 Q    596 573 574     0.775499838814    60.04108739   203.33166484
 Q    175 174 173     1.872591786802    81.69311699    78.41109224
 Q    599 175 174     1.607793519081   117.53421567   300.16823282
 Q    599 175 174     0.854809920392   135.74016689   287.60745708
 Q    535 534 533     2.263625410707   127.45738196   227.40350811
 Q    602 535 534     1.477193284577   113.73297846   196.99898381
 Q    603 602 535     0.792338311582    25.10127827   176.08125970
 Q    545 193 192     2.034772714580   102.28446872   257.37370826
 Q    605 545 193     1.363708179927   144.45958373   346.17575892
 Q    606 605 545     0.790822356791    30.66964948    85.43400943
 Q    133 131  67     2.036418424588   115.09547515   114.38371794
 Q    608 133 131     1.493653239544   147.14253248   183.40320579
 Q    609 608 133     0.823832507249    27.40755408   201.84848023

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.963951923192     0.00000000     0.00000000
 H      1   2   0     2.090775094702   110.33595846     0.00000000
 C      1   2   3     2.940392003715   108.56670020   233.80733870
 H      4   1   2     2.113622989417   105.56538044   310.74376604
 H      4   1   2     2.065341854690   102.88766931    61.72142659
 C      4   1   2     3.011372130540   112.81348181   187.62463380
 H      7   4   1     2.103461281568   111.61479489    41.67712508
 H      7   4   1     1.997933007355   110.04580334   275.66579856
 C      7   4   1     2.845465754469   109.61990517   164.10294150
 H     10   7   4     2.049721397954   111.23686723    60.58885160
 H     10   7   4     2.103970532582   111.09548905   292.01322772
 O     10   7   4     2.747391453210   105.68951023   177.59927129
 H     13  10   7     1.805158354790   115.80702370    65.64387244
 O      1   2   3     2.741210440844   109.49859312   115.26546773
 H     15   1   2     1.787365274602   109.24824975   313.48944336
 O      3   1   2     4.783993895178   121.54619575   308.08909747
 H     17   3   1     1.857899699892   156.44744746   175.36333899
 H     17   3   1     1.834300224131    87.78206752    64.67110718
 O     14  13  10     5.405442609170   102.08353561   146.39781670
 H     20  14  13     1.865667955515   123.86618300   283.66614001
 H     20  14  13     1.800404280859    47.03460429   209.16704168
 O     12  10   7     5.699365147469   143.21766914   288.40756878
 H     23  12  10     1.907594058910    70.48546516    98.58538404
 H     23  12  10     1.805652850993    74.10401377   217.11026679
 O     16  15   1     4.906523887179   153.31954216   135.03649023
 H     26  16  15     1.847104590546   119.97836463   101.94753832
 H     26  16  15     1.880918381540    71.33197590   195.20726052
 O     11  10   7     6.013754664857   160.19945402   170.33305465
 H     29  11  10     1.860972515223    79.55599183   324.83997925
 H     29  11  10     1.752765557658    68.58969572    80.09824627
 O     25  23  12     5.979423165372   155.85992694   247.22944940
 H     32  25  23     1.927520656600    40.13173015   178.28701816
 H     32  25  23     1.887930040544   138.45149408   158.64508363
 O     33  32  25     3.567530681775   160.75450095    68.68522832
 H     35  33  32     1.911614676783   133.53448696   357.84587796
 H     35  33  32     1.852895506385   119.48199164   181.27556280
 O     37  35  33     3.404917337024   155.02589381   310.77825410
 H     38  37  35     1.919258555889    87.14022788   250.86662969
 H     38  37  35     1.826789564459   119.04365256   145.71150188
 O     19  17   3     4.116437764985   168.97356365    46.56482107
 H     41  19  17     1.815022681533   114.59855319    93.42568591
 H     41  19  17     1.811477711974    90.96863736   198.58459814
 O      5   4   1     5.301380722446   155.38866317   150.65917903
 H     44   5   4     1.797128559812    70.62218495   179.39434453
 H     44   5   4     1.811576277021    81.52394772   283.40816483
 O     13  10   7     5.501050876015   111.10600036   292.94740217
 H     47  13  10     1.882910830131    83.33992068   159.67010090
 H     47  13  10     1.779355531074    15.40750461   327.81563247
 O     46  44   5     5.961060141292   128.04659090    69.11547964
 H     50  46  44     1.816301109067   117.18786452   286.11574803
 H     50  46  44     1.812660138805    65.34767485    21.60460689
 O     46  44   5     4.084781935133   145.60074326   342.14604585
 H     53  46  44     1.808024550156    84.30014009   117.73562048
 H     53  46  44     1.821797925683   147.12726600   212.30197029
 O     29  11  10     6.016366888735   145.53197715   208.04556442
 H     56  29  11     1.828840985166    23.91612782   277.36531254
 H     56  29  11     1.834884179223    89.24377649   125.36316656
 O     51  50  46     3.502320757986   171.44138024   175.97140346
 H     59  51  50     1.810787606423   114.11180291   268.46740512
 H     59  51  50     1.842749461142   116.96491847   141.75798143
 O     20  14  13     5.364858941483   112.79475004    53.70457159
 H     62  20  14     1.875880410434    23.00678320   334.45581118
 H     62  20  14     1.773223790250   123.86895154   293.62381941
 O     17   3   1     5.270811720635    71.77452726   170.09855407
 H     65  17   3     1.836148778145     4.75167804   105.43869755
 H     65  17   3     1.849712746223   113.22022168    97.96591665
 O     27  26  16     3.466501587771   169.44825925    53.99500665
 H     68  27  26     1.828743350647   108.60287969     8.53900043
 H     68  27  26     1.777849686748   104.20856952   256.93443402
 O     24  23  12     3.464801400366   156.23569994   248.08916972
 H     71  24  23     1.793747317758   133.64575343    97.07969582
 H     71  24  23     1.838966672776   112.09389239   324.21729865
 O     16  15   1     5.500563984103    83.82582290   227.52893044
 H     74  16  15     1.811083398145    99.62032033   139.61352975
 H     74  16  15     1.762720492804    37.04243355    18.03444873
 O     26  16  15     5.266609439678   104.91269774   295.10913205
 H     77  26  16     1.807629483058    10.89969553   306.58494562
 H     77  26  16     1.842846353613   116.96996475    17.49030107
 O     21  20  14     3.502932481458   173.66558076    68.14839755
 H     80  21  20     1.833716083075   108.14614508   106.57805002
 H     80  21  20     1.762315269697   126.72853553   237.07097291
 O     30  29  11     5.646898845545   103.82320798   107.09114942
 H     83  30  29     1.781862443657   155.71918537   269.14010252
 H     83  30  29     1.821699913690    49.20709519   248.73747528
 O     23  12  10     5.434433135923   160.84557688    10.04309292
 H     86  23  12     1.769292360620   106.88629206   166.55726938
 H     86  23  12     1.772921682097    16.49402992    98.75323208
 O     14  13  10     3.650939153288   161.87907133    79.68285052
 H     89  14  13     1.796333546033   115.39500471   210.02460895
 H     89  14  13     1.811576277021   103.55844398   321.54907617
 O     30  29  11     3.264689906379   159.78341184   186.88847143
 H     92  30  29     1.750624992368   130.80210571    91.26980318
 H     92  30  29     1.820523358187    96.28148693   323.13089258
 O     28  26  16     3.906800266633   146.66016859    77.79439486
 H     95  28  26     1.863657072540   146.46516296   306.80670829
 H     95  28  26     1.842458753156    95.03772401    79.13013457
 O     60  59  51     3.570182321559   161.09645759    30.13611867
 H     98  60  59     1.832742100916   125.97710019   154.21883198
 H     98  60  59     1.828255099844   118.38049183   325.31464702
 O     31  29  11     3.881720118125   166.55153334    26.93193911
 H    101  31  29     1.792253565395   147.22372333   340.56863152
 H    101  31  29     1.790957972246   104.43528330   164.38056211
 O     18  17   3     3.482073595333   167.69756318   124.21453868
 H    104  18  17     1.887930040544   135.75321961    94.69396274
 H    104  18  17     1.968764536549   115.66037406   242.59837997
 Q    106 104  18     6.677849388429   100.43175403   254.53924007
 Q    107 106 104     3.062639215529    50.71338212   237.48321430
 Q    107 106 104     1.627689473009    41.37888139   265.15057251
 Q     46  44   5    11.698152698055   101.89411637   190.09509163
 Q    110  46  44     2.932791643596    78.87820388    97.11148814
 Q    110  46  44     1.581171246053    79.56762828    72.86202540
 Q     34  32  25     4.166706857438   147.53155168   293.02957872
 Q    113  34  32     2.948941700010    69.84448316   137.10786618
 Q    114 113  34     1.604710214160    25.26406551    33.02750960
 Q     62  20  14     9.988574675662   100.76253705   115.57023695
 Q    116  62  20     2.628010548230    69.98599543    31.89198244
 Q    117 116  62     1.490968771005    28.41946347   320.68326675
 Q     46  44   5     5.118995687162   130.65376588   142.62332621
 Q    119  46  44     2.905818794138    68.02791968    63.64681060
 Q    120 119  46     1.587932271387    25.19426160    48.98147483
 Q    120 119  46     4.897855174642   157.34758067   280.31325869
 Q    122 120 119     2.684209467238    63.87981368   229.37153501
 Q    123 122 120     1.505863933720    27.05812009    14.75251875
 Q     65  17   3     3.677399287944   124.00045472   252.66907137
 Q    125  65  17     2.834967120916   138.28162848   199.76789838
 Q    125  65  17     1.543687656845   160.20271954   232.39439121
 Q    111 110  46     4.156280688270   118.46298950    52.50236376
 Q    128 111 110     2.845403003683    78.58202734   130.39069871
 Q    129 128 111     1.554292565323    24.47124762    34.41626480
 Q     67  65  17    11.200800707609   171.12868085   113.10181935
 Q    131  67  65     2.878407126264    48.82793595     9.44842594
 Q    131  67  65     1.567219962721    41.88914059    44.89651815
 Q    126 125  65     6.996301090314   130.01820272   237.49977789
 Q    134 126 125     2.861921446460    58.17386808   103.57607205
 Q    134 126 125     1.550612127859    34.05176719    92.62052245
 Q    132 131  67     6.463554030484    98.75844327   247.28464247
 Q    137 132 131     3.122683094722    49.38892856   106.95345822
 Q    138 137 132     1.670778681340    22.09529297   263.56845994
 Q     77  26  16     3.268789251584   102.79702733   211.58019262
 Q    140  77  26     2.993352442213   142.05329122    52.88196770
 Q    141 140  77     1.588943943909    22.80235964   189.04051596
 Q     82  80  21     7.742667127762   163.89825804   183.31586707
 Q    143  82  80     2.910791729022    71.99362622   227.07682126
 Q    143  82  80     1.565624131375    47.84963686   230.16978999
 Q     81  80  21     5.086488466474   125.76115852   304.96840938
 Q    146  81  80     3.070092603606    84.57536747    63.82808807
 Q    147 146  81     1.628457173507    19.98514011    60.48742299
 Q    118 117 116     8.933928877085   120.72064128   229.74761536
 Q    149 118 117     3.020548561759   122.10353736   169.03920256
 Q    149 118 117     1.631196011551    98.44764256   175.56656874
 Q     86  23  12     8.357932051433   135.72292918   346.98120150
 Q    152  86  23     2.907108890388    77.01261980   148.27836183
 Q    153 152  86     1.557047184348    26.59856804   219.12571027
 Q     64  62  20     4.348875327201   173.46101119   199.43461433
 Q    155  64  62     2.742773274745    74.58049359    15.55218578
 Q    155  64  62     1.514848599637    69.66441900    45.30120844
 Q    144 143  82     4.733339606751   123.63785672   164.21506574
 Q    158 144 143     2.910791729022    67.48805188   179.16511255
 Q    158 144 143     1.596455132929    50.29179549   157.79088823
 Q    160 158 144     3.971528217896    96.27300620   236.23065639
 Q    161 160 158     2.868527087764   117.15281864   281.84656157
 Q    162 161 160     1.570520455024    25.18778143   179.71266804
 Q     83  30  29     6.055031685898    90.26329836    76.37331565
 Q    164  83  30     3.097479614566    20.82247082   352.79786108
 Q    165 164  83     1.650132405804    20.51774715   150.60020646
 Q    115 114 113     6.672151734861    90.15287918   115.91487425
 Q    167 115 114     2.999728193906    19.94515376    99.94107292
 Q    168 167 115     1.607711649070    22.46591879   205.18766248
 Q    155  64  62     5.776784920841   157.35334572   287.48478913
 Q    170 155  64     2.818860837770   135.16573577   100.66092739
 Q    171 170 155     1.550727273749    26.57073069   280.09317235
 Q     87  86  23     4.751487047141   148.62925346   214.77165554
 Q    173  87  86     2.984271880612    83.58421461    42.03180420
 Q    174 173  87     1.607933754707    22.30256847   355.92030391
 Q     27  26  16     7.297842436900    98.35355924   245.48463688
 Q    176  27  26     3.019366073238    79.37308782    68.27830682
 Q    176  27  26     1.639820673276   100.31404150    78.60199574
 Q    149 118 117     3.912919701770    34.00508993    90.68248376
 Q    179 149 118     2.962172086580   114.25801849   331.06645258
 Q    179 149 118     1.598355342757   110.20198709   306.20796652
 Q     68  27  26     3.258942160237   102.54247399   129.88671560
 Q    182  68  27     3.034114056154   130.39201616     9.13932842
 Q    183 182  68     1.613808415919    21.79963737   199.72269270
 Q    103 101  31     3.906617449587   146.05825246   269.21416446
 Q    185 103 101     2.881197212341    71.85848348   118.31447302
 Q    186 185 103     1.598802122736    26.03965053    70.70428359
 Q    116  62  20     4.062779344433    34.55890574   178.82738825
 Q    188 116  62     3.068172759262   122.59306565    72.76695176
 Q    189 188 116     1.637205327635    23.41610487   187.43144786
 Q     99  98  60     6.013754664857    96.25925377   278.52649510
 Q    191  99  98     3.010897749294    81.16915404   296.01940018
 Q    192 191  99     1.612701627218    22.67832653   240.78590304
 Q     97  95  28     7.456304741524   124.75208251   211.57804379
 Q    194  97  95     2.929380286259    58.05125372    86.77858207
 Q    194  97  95     1.558422667995    75.45679283   101.17130999
 Q    186 185 103     5.094450715428   108.94575553   141.09316688
 Q    197 186 185     3.088705194214    96.26305033    53.96631428
 Q    198 197 186     1.641888200743    21.09973207   253.39003385
 Q    189 188 116     4.399978855876   149.71976463    30.55458720
 Q    200 189 188     3.031288009150    77.81850282   322.64186915
 Q    201 200 189     1.644061736511    23.40815596    33.77734070
 Q     69  68  27     7.689444019775   116.54028262   208.18029856
 Q    203  69  68     3.069627297055    49.67495906   188.10605507
 Q    203  69  68     1.648508525726    63.94744852   209.90353191
 Q    154 153 152     8.053160543025   100.91039288   147.47288873
 Q    206 154 153     2.855988313968   144.65383796    43.53128591
 Q    206 154 153     1.549805867088   124.25798289    24.95890471
 Q    175 174 173     3.930403221449    94.08275435   255.49260912
 Q    209 175 174     2.750119682775   145.25324139   130.53910128
 Q    210 209 175     1.534755479698    28.10157563   218.32855154
 Q     97  95  28     7.928949474891   130.93411095   111.44585492
 Q    212  97  95     2.856613434538    91.65786788   107.40212467
 Q    213 212  97     1.535918437719    26.28442768    26.82840939
 Q     56  29  11     6.192249336139   112.66765739   303.55572748
 Q    215  56  29     3.029815065687    89.30528626    50.70446253
 Q    216 215  56     1.623295648087    23.23045257   240.58489338
 Q    141 140  77     5.820172425333   124.84738190   283.44947124
 Q    218 141 140     2.822405779815   105.22233723    10.06042489
 Q    219 218 141     1.561627418346    26.50650927    75.08138512
 Q    164  83  30     4.202208780186   117.53041459   174.61140827
 Q    221 164  83     2.999251970980    79.41033680   100.06076260
 Q    221 164  83     1.609820415385    55.38117013    97.40046257
 Q    106 104  18     3.822715594786   163.18562354   192.21947714
 Q    224 106 104     3.039875744400    74.01007110   125.49911104
 Q    225 224 106     1.633820976657    23.67921795    62.52558033
 Q    106 104  18     4.280219264367    82.18901853   103.61482479
 Q    227 106 104     2.960905982011   171.05173252    90.62614913
 Q    227 106 104     1.602371877942   160.48972282   203.98165976
 Q     45  44   5     3.871402746107    83.23800365   185.01189056
 Q    230  45  44     3.036996266638   113.74220199    82.84062796
 Q    231 230  45     1.631852648684    21.79492374   156.68741106
 Q    117 116  62     4.965954350592   118.07993161   169.78784680
 Q    233 117 116     2.797433026345    99.27223088    87.00268029
 Q    234 233 117     1.529861402234    26.43774203    13.34685282
 Q    170 155  64     4.781156501952    62.79530067   231.05820969
 Q    236 170 155     2.973302569610    71.94166689    71.58404038
 Q    236 170 155     1.570747819550    62.69525916    48.29437546
 Q    118 117 116     4.588183448482    99.26747816   174.04646111
 Q    239 118 117     2.957044034031   135.78396993   244.93410677
 Q    239 118 117     1.563113104689   155.23335700   214.98709620
 Q    129 128 111     8.540077808794    98.47108789   125.50848288
 Q    242 129 128     2.792577920836    90.49846521   243.73312751
 Q    242 129 128     1.514966463757   110.55576419   261.95972665
 Q    206 154 153     5.448903327202   124.88708331   220.23746310
 Q    245 206 154     2.793536833699   146.21734062   315.29466213
 Q    245 206 154     1.546576620814   120.48844713   320.04909537
 Q    145 143  82     3.538382879714   130.75861009   308.68335067
 Q    248 145 143     2.835093083065   134.25581700     0.43345221
 Q    248 145 143     1.561055624025   160.14264450     7.32103558
 Q     50  46  44     3.778034707400   106.91113486   153.36480954
 Q    251  50  46     2.904651070461   110.28743042   143.06247731
 Q    251  50  46     1.562884629484   133.28205454   146.56062724
 Q    212  97  95     5.133311563794    73.98284472    21.50365600
 Q    254 212  97     2.886831146195    75.91195571   138.90019625
 Q    255 254 212     1.573360150061    24.69228217   155.07347759
 Q    213 212  97     5.433578815125    99.66203382    81.38065122
 Q    257 213 212     3.046447187764    92.55331595   255.47122551
 Q    258 257 213     1.623625597407    21.02356481   201.36847167
 Q    228 227 229     4.003767357821    78.04762811   127.93245098
 Q    260 228 227     3.069801795277    89.28415177   119.26027575
 Q    260 228 227     1.642431854346    96.82712917   140.98568244
 Q    150 149 118     8.841616417662   111.41675399   162.94378010
 Q    263 150 149     2.982177045448   117.42688167   128.15034840
 Q    263 150 149     1.595560133485   129.00183230   152.58899171
 Q    254 212  97     5.660542074203    66.23000795   293.48916820
 Q    266 254 212     2.881011290666   139.51994054    18.15835386
 Q    266 254 212     1.569838163866   142.99611268   338.43141494
 Q     48  47  13     6.479336047393   114.62284798   280.05893309
 Q    269  48  47     2.906064570912    71.92197492   310.06350657
 Q    270 269  48     1.575628221226    23.12391289   125.37924892
 Q    236 170 155     5.885852302363    71.81227009   283.60037829
 Q    272 236 170     2.989950463401    87.87187090    58.57701416
 Q    273 272 236     1.612701627218    24.26280476   229.95155044
 Q    215  56  29     5.343248680251    69.37352524   221.61126001
 Q    275 215  56     2.896895307718    56.71814303    61.96747931
 Q    276 275 215     1.591975104080    26.45485370    37.61929127
 Q    162 161 160     6.168183049973   127.19833237   263.89590316
 Q    278 162 161     3.019188660015    68.96668312   107.29173792
 Q    278 162 161     1.593768626805    92.74005504   108.11456423
 Q    124 123 122     4.364981037826    88.89488478   109.09060428
 Q    281 124 123     2.777704580974   163.22156110   130.07229660
 Q    282 281 124     1.519085946655    27.30957258   184.34593541
 Q    244 242 129     4.168163583204   110.22477430   150.12301361
 Q    284 244 242     2.944882173447   137.61043448   358.60980922
 Q    284 244 242     1.609820415385   160.43489531    19.76069722
 Q    186 185 103     4.685034703129    98.82329223   261.85738578
 Q    287 186 185     3.045861028178    74.57116749   185.65082185
 Q    287 186 185     1.651105967241    53.80147064   199.17029899
 Q    153 152  86     4.053936062377    84.59261285   315.55623008
 Q    290 153 152     3.043632592233   116.19104299   108.49503875
 Q    290 153 152     1.641996945863   131.11373780   128.33929773
 Q    194  97  95     4.245874424949   123.33598140   320.23809203
 Q    293 194  97     3.063105583616    76.05126524   290.56317118
 Q    294 293 194     1.641996945863    23.10083869    84.90111183
 Q    294 293 194     4.819690842345   128.62846667   271.91480547
 Q    296 294 293     2.889613098412    55.43698940   213.45872365
 Q    296 294 293     1.594328688891    33.38620613   232.41977358
 Q    152  86  23     4.124497748747    61.59868257   292.64569145
 Q    299 152  86     2.852297313893    67.97712546   119.00226468
 Q    300 299 152     1.547499950222    26.46490293    60.86783645
 Q    180 179 149     3.859022503728    96.92953859   332.91358036
 Q    302 180 179     2.893256494194   110.77721181   135.63387642
 Q    302 180 179     1.580380575665   119.36636344   160.89311019
 Q    109 107 106     3.841585954459   123.59274649   101.68890884
 Q    305 109 107     2.924683172942   154.64213677   290.50736165
 Q    305 109 107     1.587482432207   160.50135131   227.34530519
 Q    114 113  34     3.991797654851   165.07699684   243.78766401
 Q    308 114 115     2.997822848295    76.89670993   156.82623122
 Q    308 114 115     1.628566815464    61.41898997   175.77466268
 Q    110  46  44     4.645998445294    83.02610547   211.33671756
 Q    311 110  46     3.016111839353    71.72469303    77.35818562
 Q    312 311 110     1.634148800821    23.28294937    12.15168383
 Q     59  51  50     3.221747526675    80.34930892    37.37250048
 Q    314  59  51     3.042224317968   157.11502359   278.32337471
 Q    315 314  59     1.641126783139    23.87072766   170.90445651
 Q    215  56  29     4.790222789421   162.67895837   280.25585606
 Q    317 215  56     3.006090423013   161.14553979    47.66076885
 Q    317 215  56     1.617896950760   162.55277542   122.89088384
 Q    126 125  65     5.420385506515   120.14855317   355.71139283
 Q    320 126 125     2.739516364680    83.50447447   319.68796015
 Q    321 320 126     1.533591639780    28.87678342   353.47077554
 Q    178 176  27     3.775197989662   121.25682448   181.53863149
 Q    323 178 176     2.783034778351   154.47668115   253.82737387
 Q    323 178 176     1.577666697460   175.95679147   123.70592446
 Q     87  86  23     6.785274771396   112.14998297   111.97275258
 Q    326  87  86     2.922056824086    57.58131426    13.12087827
 Q    327 326  87     1.565966232140    25.28544710   133.11084014
 Q    149 118 117     3.796468739024   114.96167894   321.19701765
 Q    329 149 118     2.827525421868    90.00762420   166.38486871
 Q    330 329 149     1.583991847042    27.97857789   299.68991561
 Q    196 194  97     4.063658220283   105.50273790   152.21042051
 Q    332 196 194     2.916184812477   135.83647641   352.93715233
 Q    332 196 194     1.587369952494   159.72388938     5.94840821
 Q    200 189 188     5.090453609700   128.68301066   200.74363812
 Q    335 200 189     2.866472246367    52.41415340   326.45874388
 Q    336 335 200     1.562541854038    24.47933636   325.80689617
 Q     65  17   3     3.812238537359   131.72040625   348.23351954
 Q    338  65  17     2.903913318833   112.68155912   198.47032260
 Q    338  65  17     1.565624131375   135.22200967   199.95105830
 Q    288 287 186     4.716220371720    97.91604972   108.73229507
 Q    341 288 287     2.926941168196    96.86575196   126.44888833
 Q    341 288 287     1.602371877942    90.60377603   101.94744358
 Q     95  28  26     3.753045580876   109.10264788   162.12289204
 Q    344  95  28     3.216145110305   142.68793019    98.44815136
 Q    345 344  95     1.695917344457    20.95989623   174.04069494
 Q    214 213 212     3.270045354495   124.00606061   183.82394117
 Q    347 214 213     3.003000182160   134.40058810   188.44607181
 Q    348 347 214     1.654023213315    25.21291742   182.40709645
 Q    182  68  27     4.710007338731    86.46938017   188.21141061
 Q    350 182  68     2.641496475929    55.27099780   234.03479024
 Q    351 350 182     1.453124444926    27.74368345   124.86420219
 Q    336 335 200     4.712546579661   112.01737254   169.67532929
 Q    353 336 335     3.006387394159    75.23507293   157.52740948
 Q    353 336 335     1.617786585676    65.20270719   179.21712404
 Q    253 251  50     6.827562477120    99.40322609   231.72369537
 Q    356 253 251     2.724877622841    16.54597295   291.13822028
 Q    356 253 251     1.532776426032    43.07324882   267.15150070
 Q    280 278 162     4.058646078664   117.35743090   123.47564550
 Q    359 280 278     3.248295760158   173.11698646   182.97356837
 Q    359 280 278     1.714138899802   161.03236950    78.75423191
 Q    150 149 118     4.496952657370   115.44768168   189.74424610
 Q    362 150 149     2.914531177633    82.42688193   211.61692395
 Q    363 362 150     1.597461407932    25.20901319   348.94465603
 Q    306 305 109     6.897733364812   126.57350292   113.01490960
 Q    365 306 305     2.891836733292    30.73273751   212.41838596
 Q    365 306 305     1.589618034561     4.68200817   186.77626512
 Q    276 275 215     4.185903349110   129.37097952    85.74546343
 Q    368 276 275     2.928100002615    74.19706006   238.14334197
 Q    369 368 276     1.597461407932    24.02141286   274.16531701
 Q    261 260 228     4.801020230458   146.35842172   256.15191664
 Q    371 261 260     2.928100002615    82.19204400     1.96483839
 Q    372 371 261     1.579589509505    23.94687014     3.39753034
 Q     81  80  21     5.736836311726   120.84556441   184.02416436
 Q    374  81  80     2.673411530845    56.38226509   327.25496531
 Q    375 374  81     1.501827076048    27.24279986   238.11476243
 Q    368 276 275     5.410890164404   110.88153942    17.61884800
 Q    377 368 276     3.007990531715    42.05716632   200.75047964
 Q    377 368 276     1.613476459027    19.89758615   217.46013015
 Q    206 154 153     3.986963884558    23.15144650   177.23461493
 Q    380 206 154     2.956802494799    79.25964774   119.84128140
 Q    380 206 154     1.575401561048    68.71100509   141.22066906
 Q    135 134 126     4.145483739164   131.64283011   181.00947683
 Q    383 135 134     2.874061608682    93.62766786   168.40221065
 Q    384 383 135     1.572679090878    24.95004143   285.32030196
 Q    136 134 126     3.810177158655    97.80233998    45.04983657
 Q    386 136 134     3.052068592038   156.12590413   180.50438462
 Q    387 386 136     1.643084001226    22.45660343   165.96405424
 Q    358 356 253     4.037562518586   141.84837982   181.76349508
 Q    389 358 356     3.195537508882   163.09195991    55.53089658
 Q    390 389 358     1.679837924724    21.47850024   186.16557006
 Q    356 253 251     4.989234883392   143.48814920    82.19176407
 Q    392 356 253     3.146550067573    69.31285306   111.02876765
 Q    393 392 356     1.669495769442    19.63445713   307.17755581
 Q    142 141 140     3.951064418716   114.92187249   118.44287831
 Q    395 142 141     3.057562869378   136.45613036   176.59684004
 Q    395 142 141     1.643518622052   157.19007831   193.92207623
 Q    235 234 233     4.051424752866    93.68658632   112.79512727
 Q    398 235 234     2.920039651982   120.01970071    97.00690302
 Q    399 398 235     1.607711649070    25.68702877   184.16023856
 Q    202 201 200     6.997194271516   113.27271151   133.71540416
 Q    401 202 201     3.053940094052    17.46743296    98.79841535
 Q    402 401 202     1.644170337875    23.21824889   181.83833418
 Q    130 129 128     3.711472160166    96.23701178   131.97343379
 Q    404 130 129     2.908275627208   138.65439769   130.63665021
 Q    404 130 129     1.589281024975   164.51371510   130.14672226
 Q    193 192 191     4.142596926700   103.55256717   222.82377730
 Q    407 193 192     2.933765588544   147.48387070   151.66484586
 Q    408 407 193     1.559796938692    25.32308764   188.19026748
 Q    385 384 383     4.061504636641    98.96078999   247.92291717
 Q    410 385 384     3.125655010928   138.85196366    75.96696495
 Q    410 385 384     1.663388425617   157.34018580    45.98891551
 Q    245 206 154     4.427124618118    73.53147126   168.97086653
 Q    413 245 206     2.873191716488    95.71660809   236.51179342
 Q    414 413 245     1.576987498161    26.91175320   318.55046331
 Q     86  23  12     3.852863807822    84.73527065   307.31125885
 Q    416  86  23     2.943001990216   143.33233113   259.11487401
 Q    417 416  86     1.587144969153    25.24300393   276.56158451
 Q    229 227 106     3.603088841050   140.26006665    53.48752018
 Q    419 229 227     3.056745198638   143.52122038   238.23416329
 Q    420 419 229     1.634367313732    23.24683835   179.00235880
 Q    210 209 175     4.513795903586   146.79097192    29.43607320
 Q    422 210 209     2.798198851891    54.98778493    47.31669139
 Q    423 422 210     1.553488214701    26.23307477    54.35468048
 Q    139 138 137     3.663973817156   108.51978240   192.08119832
 Q    425 139 138     2.902191169045   144.35809356   167.33319326
 Q    425 139 138     1.564140830113   167.22352721   183.25305413
 Q    208 206 154     3.892514752662    98.82948993   287.69998105
 Q    428 208 206     3.004664552935   174.41814354    59.60859890
 Q    428 208 206     1.587482432207   161.35858339   286.80169921
 Q     35  33  32     3.519713214180    87.13094051    94.95114322
 Q    431  35  33     3.013683669789   133.08784143   264.50345594
 Q    432 431  35     1.630539109982    23.31254630   200.41343388
 Q     73  71  24     4.500326349716   142.48789923   126.18157273
 Q    434  73  71     3.182042945580    78.77078010   206.50840871
 Q    435 434  73     1.667034095334    21.80026750   320.22515368
 Q     74  16  15     3.872924442408   118.61042374   319.45034585
 Q    437  74  16     2.908521196374   149.77299851   241.09298280
 Q    438 437  74     1.611040018478    25.65374049   190.96649599
 Q    391 390 389     3.717817054651   106.99245446   255.43599336
 Q    440 391 390     2.919978503801   123.36281693   122.74550731
 Q    440 391 390     1.609376694204   137.40804553    92.84503484
 Q    242 129 128     4.320246243408    53.61334628    85.10311436
 Q    443 242 129     2.762557278125    84.67096428   159.30164945
 Q    444 443 242     1.532543428170    27.90660378   326.25901786
 Q    331 330 329     4.298991972114   124.29735301   192.59925929
 Q    446 331 330     2.645481603608   120.70323945   216.00489686
 Q    447 446 331     1.518615714188    30.03908107   217.23637403
 Q    121 120 119     4.212902736448   100.57502494   160.00952522
 Q    449 121 120     2.940999184014   135.54032299    12.28188669
 Q    450 449 121     1.577213930426    23.75340334   242.61562027
 Q    350 182  68     4.255074141880   100.78216379    78.93586126
 Q    452 350 182     2.832635810811    88.12217387    68.10796350
 Q    452 350 182     1.527525377964    63.00045977    75.69577547
 Q    289 287 186     3.889991033788    88.30180475    83.17611332
 Q    455 289 287     2.969336481836   143.02340288    69.84568281
 Q    456 455 289     1.614693300655    24.48232313   156.64645543
 Q    263 150 149     4.093951125706    67.89998042   359.21501887
 Q    458 263 150     2.920895592101    85.01113255    94.34217502
 Q    459 458 263     1.612147947925    25.19313615   280.43376711
 Q    172 171 170     3.573981239754   128.04673583   138.50618139
 Q    461 172 171     3.044805656561   146.98707963    77.91061511
 Q    462 461 172     1.632399644525    22.60621229   165.33588548
 Q    340 338  65     3.747046265377    93.09862127   239.82549494
 Q    464 340 338     2.887078539386   134.95518266   334.18334658
 Q    464 340 338     1.565624131375   150.48576598   302.75534519
 Q    463 462 461     3.850824176230   100.19605717   141.38310862
 Q    467 463 462     2.852798068341   141.52908941   104.87440854
 Q    468 467 463     1.561627418346    27.08653422   134.05797364
 Q    387 386 136     3.907759915805   134.66817260     6.94830906
 Q    470 387 386     2.902129644795    85.68577987   227.26073401
 Q    470 387 386     1.607933754707    67.13102599   245.51354116
 Q    358 356 253     3.866972588459   101.29194863   234.52120943
 Q    473 358 356     2.945124690302   131.55507718   302.59296255
 Q    473 358 356     1.603597145972   157.88297854   314.13356194
 Q    228 227 229     4.159158003041   129.94442052   243.23705332
 Q    476 228 227     2.927429154389    84.50824927   146.12615856
 Q    477 476 228     1.590740884200    23.69485197    59.83021989
 Q    303 302 180     3.735783530152    90.58873487   249.13972991
 Q    479 303 302     2.854424913598   114.87356147   283.41648300
 Q    480 479 303     1.561398725745    25.67841925   140.13718671
 Q    392 356 253     4.535460827757    71.78427094   228.76567858
 Q    482 392 356     2.903298382605    76.11931819    86.32446667
 Q    482 392 356     1.582412929892    68.82988523   111.89973012
 Q    309 308 114     4.693335635078    75.19460758   168.44755883
 Q    485 309 308     3.020252983032   137.13878871    71.55739068
 Q    485 309 308     1.628566815464   118.97021184    50.66353181
 Q    141 140  77     4.439247845826   132.34506001   200.18194012
 Q    488 141 140     2.771397897005   110.06873291   169.25532447
 Q    488 141 140     1.557391169149   102.41419874   142.00228553
 Q    226 225 224     3.795339817556   107.39434506   128.10618769
 Q    491 226 225     2.837611151848   126.52647270   284.75786810
 Q    492 491 226     1.549344958270    23.82681260   181.10819277
 Q    249 248 145     4.454986776549   158.07339868    63.84103123
 Q    494 249 248     2.939420254359    70.33031413   241.58505306
 Q    495 494 249     1.586244716688    23.40957053   339.21626719
 Q    136 134 126     4.307622328549    89.68754901   264.28492562
 Q    497 136 134     2.938934259191   105.20352446   206.26343799
 Q    497 136 134     1.604710214160   122.36157795   224.31322789
 Q    225 224 106     4.099399240186   121.67690106   225.67871732
 Q    500 225 224     2.997227179394    79.30366495   186.77417796
 Q    500 225 224     1.619551524518    58.74940726   197.82442299
 Q    299 152  86     4.276964185627    98.46777119   231.60687333
 Q    503 299 152     2.853549035248   101.21335894    74.02439995
 Q    503 299 152     1.573133163095   117.45271945    96.44302285
 Q    295 294 293     3.490063772362   103.23130028   145.39976057
 Q    506 295 294     2.965425301836   140.52198483   276.93470067
 Q    507 506 295     1.597349630903    23.97532594   187.86649162
 Q    256 255 254     4.381638838028   122.26628014   221.26615798
 Q    509 256 255     3.039875744400   154.64190513   123.15853125
 Q    509 256 255     1.639711783826   149.29795567    73.64687643
 Q    370 369 368     3.795904320258   104.56081750   245.57288617
 Q    512 370 369     2.910178246239   139.66439497   164.24479801
 Q    513 512 370     1.546461165876    25.86652372   156.84399420
 Q    157 155  64     4.252051773661   126.65046490    93.85774933
 Q    515 157 155     2.828851223999   165.39083140   335.15751157
 Q    515 157 155     1.576081443793   168.08479944   172.93659358
 Q    448 447 446     3.615258966116   112.60729528   100.76897006
 Q    518 448 447     2.773265654715   141.75510239   341.21595251
 Q    518 448 447     1.522256216426   164.08171860   297.78588137
 Q    169 168 167     5.319704935357    83.86626779   251.09598598
 Q    521 169 168     2.947185277847    67.71323117    80.67633282
 Q    522 521 169     1.577213930426    23.99275887   202.27198394
 Q     71  24  23     3.116501597875    98.47239588   199.04517382
 Q    524  71  24     2.975763689606   135.94893054    45.43418862
 Q    525 524  71     1.637314383777    24.86460865   209.44617596
 Q     79  77  26     4.321320674553   120.97174147   260.15174117
 Q    527  79  77     2.895292326388    65.14199661     5.21760472
 Q    527  79  77     1.570406760417    88.91452407     5.17933999
 Q    169 168 167     3.706658191293   101.11846513   200.31667005
 Q    530 169 168     3.011312836971   151.08870707   119.74203642
 Q    531 530 169     1.596343285440    24.63502122   189.18515392
 Q    405 404 130     4.291342957962   145.38398681   342.89744120
 Q    533 405 404     2.969336481836    63.86265234   204.29818562
 Q    534 533 405     1.584893379185    24.65478204   272.94311058
 Q    526 525 524     3.640212958131    87.91576839   223.55030211
 Q    536 526 525     2.955292427341   138.33545716    39.08753031
 Q    537 536 526     1.587932271387    23.66630982   158.77539150
 Q    396 395 142     4.656478457417   128.06604355    22.31199974
 Q    539 396 395     2.787714359650    60.78889519   294.10941838
 Q    540 539 396     1.496944621694    27.13008393   315.67477971
 Q    430 428 208     3.970269185324    93.20254004   281.64511777
 Q    542 430 428     2.946094558090   172.68829266   323.72937702
 Q    543 542 430     1.547615327665    23.17977478    38.73110573
 Q    193 192 191     3.848597890778   106.48869025   151.42131970
 Q    545 193 192     2.856925943530   147.53579644    60.58265397
 Q    546 545 193     1.546576620814    23.29855026   172.12271583
 Q     39  38  37     4.110273804988    96.64171298   119.34647832
 Q    548  39  38     2.826830705925   131.55307574   213.97211827
 Q    548  39  38     1.554062793341   139.85388649   179.36853181
 Q    316 315 314     4.192978240438   108.88215824   160.27992942
 Q    551 316 315     3.010897749294   151.36296069   176.19903421
 Q    551 316 315     1.597796692101   163.37124006   229.16527570
 Q    223 221 164     4.000689029156   100.84072452   271.90321421
 Q    554 223 221     3.176201856457   125.79866361   273.75620332
 Q    554 223 221     1.695496155491   138.62654621   247.45656496
 Q    529 527  79     3.734062499564    98.76766101   159.84143100
 Q    557 529 527     2.821899632171   150.12906010    83.98327043
 Q    557 529 527     1.557505813867   162.60323037    18.50531462
 Q    434  73  71     4.194553547729   154.89258647   301.45118031
 Q    560 434  73     2.932121868784    65.77258916   211.10316467
 Q    561 560 434     1.582977009663    23.23841575   275.05970577
 Q    539 396 395     4.487890698735   127.44135408    40.16905738
 Q    563 539 396     3.089514406435    78.99783013   147.80145694
 Q    564 563 539     1.635022677247    21.21259170   339.16134140
 Q    224 106 104     3.986784743478   134.08563250   341.74343847
 Q    566 224 106     2.823797218043    81.50685216     5.71191997
 Q    567 566 224     1.545537215881    25.46415331   349.95812038
 Q    438 437  74     4.176636773841    88.35589008   291.66204519
 Q    569 438 437     3.057095655735   107.76101511    90.37449076
 Q    570 569 438     1.654023213315    22.94855597    28.87986247
 Q    400 399 398     3.441221903090   116.20389707   239.64558647
 Q    572 400 399     2.881197212341   138.32810188    67.77827731
 Q    572 400 399     1.597349630903   163.29380407    87.08174124
 Q    540 539 396     4.941733203390    74.48194699   199.48322865
 Q    575 540 539     2.860111584818    85.64857999   270.66569609
 Q    575 540 539     1.566650209562    95.48962219   247.22408716
 Q     47  13  10     3.377750009271   126.46416111    63.54324842
 Q    578  47  13     2.833329103375   144.19959923   221.85667114
 Q    578  47  13     1.565281955843   165.78267503   185.65901200
 Q     67  65  17     4.502190717728   161.74152750   303.19965537
 Q    581  67  65     2.908521196374    65.11195104   164.65169112
 Q    581  67  65     1.580719482830    45.90280554   182.29827696
 Q    337 336 335     4.164435062773   111.68161855   241.63140854
 Q    584 337 336     2.768045658266   140.11112073    65.42830079
 Q    585 584 337     1.519438525503    27.44625338   169.00621310
 Q    511 509 256     4.157182747474   108.03272707    19.24069511
 Q    587 511 509     2.816516196070   153.01449647    31.60364050
 Q    588 587 511     1.564939705493    26.37442273   172.45545048
 Q    166 165 164     3.853744224110   119.50424210   179.33203640
 Q    590 166 165     3.008762108111   146.36693380   210.67506032
 Q    590 166 165     1.627579771949   170.47473460   208.47046600
 Q    485 309 308     5.050662097506    92.27329216   224.15441054
 Q    593 485 309     3.040345604250    64.91293031    43.71776836
 Q    594 593 485     1.659196763955    24.06830899   319.63141351
 Q    573 572 400     4.763984216916   165.88389196    39.97056300
 Q    596 573 574     2.699597964288    78.79539542   179.23720637
 Q    596 573 574     1.465482312258    60.04108739   203.33166484
 Q    175 174 173     3.538685637687    81.69311699    78.41109224
 Q    599 175 174     3.038289430957   117.53421567   300.16823282
 Q    599 175 174     1.615356646099   135.74016689   287.60745708
 Q    535 534 533     4.277632096022   127.45738196   227.40350811
 Q    602 535 534     2.791490754719   113.73297846   196.99898381
 Q    603 602 535     1.497302414303    25.10127827   176.08125970
 Q    545 193 192     3.845163175332   102.28446872   257.37370826
 Q    605 545 193     2.577034986650   144.45958373   346.17575892
 Q    606 605 545     1.494437674917    30.66964948    85.43400943
 Q    133 131  67     3.848273116542   115.09547515   114.38371794
 Q    608 133 131     2.822595561782   147.14253248   183.40320579
 Q    609 608 133     1.556817818922    27.40755408   201.84848023

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

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

-------------------------------------
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 -                         
                 /     \                                                     
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                      - 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 final036.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    610
Number of basis functions                   ...   2852
Number of shells                            ...   1140
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            ...   2534
   # of shells in Aux-J                     ...    890
   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 = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    248259
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    294173
          la=0 lb=0:  65585 shell pairs
          la=1 lb=0:  71659 shell pairs
          la=1 lb=1:  19593 shell pairs
          la=2 lb=0:  36841 shell pairs
          la=2 lb=1:  21015 shell pairs
          la=2 lb=2:   5536 shell pairs
          la=3 lb=0:  14320 shell pairs
          la=3 lb=1:   8459 shell pairs
          la=3 lb=2:   4345 shell pairs
          la=3 lb=3:    906 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5361.527667238044 Eh

SHARK setup successfully completed in   8.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 353.5 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       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final036.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5361.5276672380 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.009e-06
Time for diagonalization                   ...    1.118 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.304 sec
Total time needed                          ...    2.467 sec

Time for model grid setup =    2.082 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 (   2.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.976199744
     EX              =   -303.522192576
     EC              =    -11.932017012
     EX+EC           =   -315.454209589
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.2 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                  ...   451968
Total number of batches                      ...     7253
Average number of points per batch           ...       62
Average number of grid points per atom       ...      741
Time for grid setup =    7.305 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                  ...    57520
Total number of batches                      ...     1149
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                  ...   125520
Total number of batches                      ...     2156
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                  ...   268219
Total number of batches                      ...     4385
Average number of points per batch           ...       61
Average number of grid points per atom       ...      440
UseSFitting                                  ... on

Time for X-Grid setup             =   13.381 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.208 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2761.4164883731   0.000000000000 1.10029808  0.00124915  0.3976990 0.7000
  1  -2762.9809469670  -1.564458593948 0.86914409  0.00093991  0.1541203 0.7000
                               ***Turning on DIIS***
  2  -2763.4783462776  -0.497399310548 0.46867325  0.00072218  0.0327885 0.0000
  3  -2764.3762500634  -0.897903785838 0.82788011  0.00083078  0.0898745 0.0000
  4  -2764.5450994017  -0.168849338291 0.21980056  0.00021486  0.0144784 0.0000
  5  -2764.5508443722  -0.005744970479 0.06282539  0.00006471  0.0057633 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  -2764.55120912  -0.0003647430  0.000210  0.000210  0.010616  0.000016
               *** Restarting incremental Fock matrix formation ***
  7  -2764.55126200  -0.0000528878  0.000113  0.000247  0.015684  0.000034
  8  -2764.55126430  -0.0000022946  0.000156  0.000107  0.003960  0.000007
  9  -2764.55127038  -0.0000060775  0.000033  0.000041  0.008836  0.000011
 10  -2764.55127052  -0.0000001457  0.000021  0.000013  0.002970  0.000003
 11  -2764.55127069  -0.0000001710  0.000004  0.000010  0.003458  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.699849005 Eh
New exchange energy                            =    -61.699932137 Eh
Exchange energy change after final integration =     -0.000083133 Eh
Total energy after final integration           =  -2764.551353810 Eh
Final COS-X integration done in                =    86.815 sec

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

Total Energy       :        -2764.55135381 Eh          -75227.26682 eV

Components:
Nuclear Repulsion  :         5361.52766724 Eh          145894.58496 eV
Electronic Energy  :        -8126.07902105 Eh         -221121.85178 eV
One Electron Energy:       -14599.91658897 Eh         -397283.92791 eV
Two Electron Energy:         6473.83756792 Eh          176162.07613 eV
Max COSX asymmetry :            0.00001670 Eh               0.00045 eV

Virial components:
Potential Energy   :        -5352.12757937 Eh         -145638.79557 eV
Kinetic Energy     :         2587.57622556 Eh           70411.52875 eV
Virial Ratio       :            2.06839417


DFT components:
N(Alpha)           :      175.000434693026 electrons
N(Beta)            :      175.000434693026 electrons
N(Total)           :      350.000869386053 electrons
E(X)               :     -245.751308026776 Eh       
E(C)               :      -14.172290574937 Eh       
E(XC)              :     -259.923598601713 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.4027e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.5495e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8383e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1273e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.8771e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final036.orca.gbw) ****
             **** DENSITY final036.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final036.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final036.orca.gbw) ****
             **** DENSITY final036.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.181566      -521.9570 
   1   2.0000     -19.177176      -521.8375 
   2   2.0000     -19.165945      -521.5319 
   3   2.0000     -19.162728      -521.4443 
   4   2.0000     -19.160365      -521.3800 
   5   2.0000     -19.160218      -521.3760 
   6   2.0000     -19.159037      -521.3439 
   7   2.0000     -19.155628      -521.2511 
   8   2.0000     -19.152307      -521.1608 
   9   2.0000     -19.151992      -521.1522 
  10   2.0000     -19.151182      -521.1302 
  11   2.0000     -19.147328      -521.0253 
  12   2.0000     -19.145042      -520.9631 
  13   2.0000     -19.144289      -520.9426 
  14   2.0000     -19.143700      -520.9266 
  15   2.0000     -19.143608      -520.9241 
  16   2.0000     -19.140255      -520.8328 
  17   2.0000     -19.139416      -520.8100 
  18   2.0000     -19.136830      -520.7396 
  19   2.0000     -19.136630      -520.7342 
  20   2.0000     -19.133805      -520.6573 
  21   2.0000     -19.133526      -520.6497 
  22   2.0000     -19.131197      -520.5863 
  23   2.0000     -19.131006      -520.5811 
  24   2.0000     -19.130456      -520.5662 
  25   2.0000     -19.130091      -520.5562 
  26   2.0000     -19.127415      -520.4834 
  27   2.0000     -19.120431      -520.2934 
  28   2.0000     -19.118573      -520.2428 
  29   2.0000     -19.116626      -520.1898 
  30   2.0000     -19.115646      -520.1632 
  31   2.0000     -19.115348      -520.1551 
  32   2.0000     -10.226135      -278.2673 
  33   2.0000     -10.222682      -278.1733 
  34   2.0000     -10.180342      -277.0212 
  35   2.0000     -10.172634      -276.8114 
  36   2.0000      -1.068077       -29.0639 
  37   2.0000      -1.054906       -28.7054 
  38   2.0000      -1.048611       -28.5341 
  39   2.0000      -1.047280       -28.4979 
  40   2.0000      -1.044631       -28.4258 
  41   2.0000      -1.043368       -28.3915 
  42   2.0000      -1.041855       -28.3503 
  43   2.0000      -1.039309       -28.2810 
  44   2.0000      -1.037156       -28.2225 
  45   2.0000      -1.034334       -28.1457 
  46   2.0000      -1.033070       -28.1113 
  47   2.0000      -1.029544       -28.0153 
  48   2.0000      -1.028836       -27.9960 
  49   2.0000      -1.027780       -27.9673 
  50   2.0000      -1.027512       -27.9600 
  51   2.0000      -1.025887       -27.9158 
  52   2.0000      -1.024719       -27.8840 
  53   2.0000      -1.024062       -27.8661 
  54   2.0000      -1.021855       -27.8061 
  55   2.0000      -1.020566       -27.7710 
  56   2.0000      -1.019082       -27.7306 
  57   2.0000      -1.018276       -27.7087 
  58   2.0000      -1.016302       -27.6550 
  59   2.0000      -1.013126       -27.5686 
  60   2.0000      -1.009046       -27.4575 
  61   2.0000      -1.006505       -27.3884 
  62   2.0000      -1.005779       -27.3686 
  63   2.0000      -1.004536       -27.3348 
  64   2.0000      -1.003760       -27.3137 
  65   2.0000      -0.998402       -27.1679 
  66   2.0000      -0.996132       -27.1061 
  67   2.0000      -0.985561       -26.8185 
  68   2.0000      -0.791030       -21.5250 
  69   2.0000      -0.729081       -19.8393 
  70   2.0000      -0.639724       -17.4078 
  71   2.0000      -0.595313       -16.1993 
  72   2.0000      -0.593520       -16.1505 
  73   2.0000      -0.577638       -15.7183 
  74   2.0000      -0.568998       -15.4832 
  75   2.0000      -0.565689       -15.3932 
  76   2.0000      -0.564495       -15.3607 
  77   2.0000      -0.563219       -15.3260 
  78   2.0000      -0.560506       -15.2521 
  79   2.0000      -0.560231       -15.2447 
  80   2.0000      -0.558715       -15.2034 
  81   2.0000      -0.556133       -15.1331 
  82   2.0000      -0.554950       -15.1009 
  83   2.0000      -0.553384       -15.0583 
  84   2.0000      -0.553005       -15.0480 
  85   2.0000      -0.551220       -14.9994 
  86   2.0000      -0.547020       -14.8852 
  87   2.0000      -0.546199       -14.8628 
  88   2.0000      -0.544088       -14.8054 
  89   2.0000      -0.543003       -14.7759 
  90   2.0000      -0.540656       -14.7120 
  91   2.0000      -0.537096       -14.6151 
  92   2.0000      -0.534463       -14.5435 
  93   2.0000      -0.533435       -14.5155 
  94   2.0000      -0.531051       -14.4506 
  95   2.0000      -0.530539       -14.4367 
  96   2.0000      -0.530329       -14.4310 
  97   2.0000      -0.526368       -14.3232 
  98   2.0000      -0.524551       -14.2738 
  99   2.0000      -0.517029       -14.0691 
 100   2.0000      -0.516303       -14.0493 
 101   2.0000      -0.510827       -13.9003 
 102   2.0000      -0.509279       -13.8582 
 103   2.0000      -0.504691       -13.7333 
 104   2.0000      -0.479686       -13.0529 
 105   2.0000      -0.471116       -12.8197 
 106   2.0000      -0.457435       -12.4474 
 107   2.0000      -0.451114       -12.2754 
 108   2.0000      -0.445051       -12.1104 
 109   2.0000      -0.444721       -12.1015 
 110   2.0000      -0.442335       -12.0366 
 111   2.0000      -0.439173       -11.9505 
 112   2.0000      -0.438354       -11.9282 
 113   2.0000      -0.435980       -11.8636 
 114   2.0000      -0.431857       -11.7514 
 115   2.0000      -0.427377       -11.6295 
 116   2.0000      -0.423820       -11.5327 
 117   2.0000      -0.421226       -11.4621 
 118   2.0000      -0.419765       -11.4224 
 119   2.0000      -0.417699       -11.3662 
 120   2.0000      -0.416730       -11.3398 
 121   2.0000      -0.414230       -11.2718 
 122   2.0000      -0.412729       -11.2309 
 123   2.0000      -0.410827       -11.1792 
 124   2.0000      -0.409434       -11.1413 
 125   2.0000      -0.406435       -11.0597 
 126   2.0000      -0.405495       -11.0341 
 127   2.0000      -0.403805       -10.9881 
 128   2.0000      -0.403326       -10.9751 
 129   2.0000      -0.400326       -10.8934 
 130   2.0000      -0.394808       -10.7433 
 131   2.0000      -0.394709       -10.7406 
 132   2.0000      -0.392822       -10.6892 
 133   2.0000      -0.392593       -10.6830 
 134   2.0000      -0.389047       -10.5865 
 135   2.0000      -0.386324       -10.5124 
 136   2.0000      -0.378122       -10.2892 
 137   2.0000      -0.375367       -10.2142 
 138   2.0000      -0.371962       -10.1216 
 139   2.0000      -0.366654        -9.9772 
 140   2.0000      -0.365347        -9.9416 
 141   2.0000      -0.364185        -9.9100 
 142   2.0000      -0.361126        -9.8267 
 143   2.0000      -0.360243        -9.8027 
 144   2.0000      -0.358046        -9.7429 
 145   2.0000      -0.353819        -9.6279 
 146   2.0000      -0.353627        -9.6227 
 147   2.0000      -0.351526        -9.5655 
 148   2.0000      -0.348399        -9.4804 
 149   2.0000      -0.345682        -9.4065 
 150   2.0000      -0.343981        -9.3602 
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 1487   0.0000       3.391220        92.2798 
 1488   0.0000       3.393172        92.3329 
 1489   0.0000       3.396436        92.4217 
 1490   0.0000       3.398151        92.4684 
 1491   0.0000       3.401087        92.5483 
 1492   0.0000       3.406571        92.6975 
 1493   0.0000       3.409137        92.7673 
 1494   0.0000       3.409571        92.7792 
 1495   0.0000       3.411202        92.8235 
 1496   0.0000       3.415261        92.9340 
 1497   0.0000       3.419553        93.0508 
 1498   0.0000       3.421086        93.0925 
 1499   0.0000       3.423783        93.1659 
 1500   0.0000       3.426026        93.2269 
 1501   0.0000       3.429777        93.3290 
 1502   0.0000       3.430359        93.3448 
 1503   0.0000       3.432497        93.4030 
 1504   0.0000       3.434316        93.4525 
 1505   0.0000       3.437861        93.5490 
 1506   0.0000       3.440342        93.6165 
 1507   0.0000       3.447995        93.8247 
 1508   0.0000       3.451070        93.9084 
 1509   0.0000       3.454376        93.9984 
 1510   0.0000       3.458467        94.1097 
 1511   0.0000       3.460214        94.1572 
 1512   0.0000       3.462323        94.2146 
 1513   0.0000       3.465624        94.3044 
 1514   0.0000       3.467149        94.3459 
 1515   0.0000       3.469341        94.4056 
 1516   0.0000       3.470185        94.4285 
 1517   0.0000       3.471967        94.4770 
 1518   0.0000       3.478931        94.6665 
 1519   0.0000       3.482074        94.7520 
 1520   0.0000       3.483351        94.7868 
 1521   0.0000       3.486190        94.8641 
 1522   0.0000       3.490999        94.9949 
 1523   0.0000       3.492182        95.0271 
 1524   0.0000       3.495083        95.1060 
 1525   0.0000       3.496481        95.1441 
 1526   0.0000       3.501363        95.2769 
 1527   0.0000       3.501769        95.2880 
 1528   0.0000       3.506377        95.4134 
 1529   0.0000       3.507259        95.4374 
 1530   0.0000       3.512163        95.5708 
 1531   0.0000       3.514222        95.6268 
 1532   0.0000       3.516658        95.6931 
 1533   0.0000       3.517606        95.7189 
 1534   0.0000       3.521032        95.8122 
 1535   0.0000       3.523794        95.8873 
 1536   0.0000       3.524206        95.8985 
 1537   0.0000       3.526282        95.9550 
 1538   0.0000       3.526856        95.9706 
 1539   0.0000       3.531215        96.0892 
 1540   0.0000       3.532474        96.1235 
 1541   0.0000       3.533962        96.1640 
 1542   0.0000       3.538239        96.2804 
 1543   0.0000       3.542565        96.3981 
 1544   0.0000       3.545265        96.4716 
 1545   0.0000       3.550352        96.6100 
 1546   0.0000       3.552826        96.6773 
 1547   0.0000       3.553100        96.6848 
 1548   0.0000       3.561668        96.9179 
 1549   0.0000       3.563190        96.9593 
 1550   0.0000       3.565128        97.0121 
 1551   0.0000       3.570091        97.1471 
 1552   0.0000       3.571020        97.1724 
 1553   0.0000       3.576122        97.3112 
 1554   0.0000       3.582320        97.4799 
 1555   0.0000       3.587083        97.6095 
 1556   0.0000       3.589938        97.6872 
 1557   0.0000       3.595214        97.8308 
 1558   0.0000       3.595667        97.8431 
 1559   0.0000       3.600183        97.9660 
 1560   0.0000       3.601792        98.0097 
 1561   0.0000       3.603217        98.0485 
 1562   0.0000       3.607620        98.1683 
 1563   0.0000       3.612388        98.2981 
 1564   0.0000       3.613383        98.3252 
 1565   0.0000       3.617876        98.4474 
 1566   0.0000       3.618810        98.4728 
 1567   0.0000       3.623207        98.5925 
 1568   0.0000       3.624224        98.6202 
 1569   0.0000       3.626195        98.6738 
 1570   0.0000       3.631790        98.8260 
 1571   0.0000       3.633473        98.8718 
 1572   0.0000       3.635812        98.9355 
 1573   0.0000       3.639716        99.0417 
 1574   0.0000       3.643838        99.1539 
 1575   0.0000       3.644258        99.1653 
 1576   0.0000       3.648156        99.2714 
 1577   0.0000       3.652368        99.3860 
 1578   0.0000       3.654835        99.4531 
 1579   0.0000       3.657161        99.5164 
 1580   0.0000       3.661082        99.6231 
 1581   0.0000       3.662609        99.6646 
 1582   0.0000       3.664911        99.7273 
 1583   0.0000       3.667403        99.7951 
 1584   0.0000       3.669278        99.8461 
 1585   0.0000       3.673570        99.9629 
 1586   0.0000       3.676407       100.0401 
 1587   0.0000       3.678698       100.1025 
 1588   0.0000       3.680987       100.1647 
 1589   0.0000       3.682387       100.2028 
 1590   0.0000       3.688271       100.3630 
 1591   0.0000       3.691561       100.4525 
 1592   0.0000       3.693823       100.5140 
 1593   0.0000       3.694827       100.5414 
 1594   0.0000       3.697540       100.6152 
 1595   0.0000       3.701760       100.7300 
 1596   0.0000       3.704863       100.8144 
 1597   0.0000       3.708112       100.9028 
 1598   0.0000       3.711205       100.9870 
 1599   0.0000       3.712537       101.0233 
 1600   0.0000       3.720897       101.2508 
 1601   0.0000       3.724013       101.3355 
 1602   0.0000       3.724054       101.3367 
 1603   0.0000       3.727429       101.4285 
 1604   0.0000       3.729107       101.4742 
 1605   0.0000       3.731925       101.5508 
 1606   0.0000       3.732932       101.5782 
 1607   0.0000       3.740623       101.7875 
 1608   0.0000       3.741912       101.8226 
 1609   0.0000       3.745248       101.9134 
 1610   0.0000       3.750233       102.0490 
 1611   0.0000       3.751615       102.0866 
 1612   0.0000       3.754722       102.1712 
 1613   0.0000       3.756598       102.2222 
 1614   0.0000       3.757009       102.2334 
 1615   0.0000       3.759366       102.2975 
 1616   0.0000       3.761834       102.3647 
 1617   0.0000       3.763005       102.3966 
 1618   0.0000       3.765190       102.4560 
 1619   0.0000       3.768424       102.5440 
 1620   0.0000       3.771525       102.6284 
 1621   0.0000       3.777804       102.7993 
 1622   0.0000       3.780170       102.8637 
 1623   0.0000       3.781288       102.8941 
 1624   0.0000       3.784462       102.9804 
 1625   0.0000       3.786725       103.0420 
 1626   0.0000       3.789469       103.1167 
 1627   0.0000       3.791053       103.1598 
 1628   0.0000       3.796435       103.3062 
 1629   0.0000       3.798010       103.3491 
 1630   0.0000       3.802891       103.4819 
 1631   0.0000       3.804411       103.5233 
 1632   0.0000       3.808899       103.6454 
 1633   0.0000       3.810816       103.6976 
 1634   0.0000       3.815356       103.8211 
 1635   0.0000       3.817838       103.8887 
 1636   0.0000       3.821922       103.9998 
 1637   0.0000       3.825353       104.0931 
 1638   0.0000       3.828344       104.1745 
 1639   0.0000       3.830962       104.2458 
 1640   0.0000       3.832247       104.2807 
 1641   0.0000       3.836367       104.3929 
 1642   0.0000       3.838562       104.4526 
 1643   0.0000       3.843309       104.5817 
 1644   0.0000       3.845904       104.6524 
 1645   0.0000       3.847309       104.6906 
 1646   0.0000       3.849502       104.7503 
 1647   0.0000       3.851685       104.8097 
 1648   0.0000       3.854541       104.8874 
 1649   0.0000       3.857525       104.9686 
 1650   0.0000       3.858256       104.9885 
 1651   0.0000       3.860354       105.0456 
 1652   0.0000       3.864391       105.1554 
 1653   0.0000       3.865908       105.1967 
 1654   0.0000       3.866835       105.2219 
 1655   0.0000       3.868714       105.2731 
 1656   0.0000       3.871389       105.3459 
 1657   0.0000       3.872223       105.3685 
 1658   0.0000       3.874785       105.4383 
 1659   0.0000       3.876121       105.4746 
 1660   0.0000       3.881016       105.6078 
 1661   0.0000       3.883090       105.6642 
 1662   0.0000       3.883767       105.6827 
 1663   0.0000       3.887564       105.7860 
 1664   0.0000       3.888537       105.8125 
 1665   0.0000       3.893285       105.9417 
 1666   0.0000       3.894002       105.9612 
 1667   0.0000       3.896768       106.0365 
 1668   0.0000       3.897667       106.0609 
 1669   0.0000       3.899351       106.1067 
 1670   0.0000       3.901487       106.1649 
 1671   0.0000       3.904899       106.2577 
 1672   0.0000       3.907256       106.3218 
 1673   0.0000       3.908353       106.3517 
 1674   0.0000       3.909658       106.3872 
 1675   0.0000       3.911605       106.4402 
 1676   0.0000       3.913770       106.4991 
 1677   0.0000       3.916462       106.5723 
 1678   0.0000       3.918101       106.6169 
 1679   0.0000       3.919619       106.6583 
 1680   0.0000       3.921129       106.6994 
 1681   0.0000       3.923452       106.7626 
 1682   0.0000       3.925227       106.8109 
 1683   0.0000       3.926916       106.8568 
 1684   0.0000       3.927848       106.8822 
 1685   0.0000       3.930719       106.9603 
 1686   0.0000       3.933119       107.0256 
 1687   0.0000       3.934496       107.0631 
 1688   0.0000       3.937204       107.1368 
 1689   0.0000       3.938320       107.1671 
 1690   0.0000       3.940289       107.2207 
 1691   0.0000       3.941782       107.2613 
 1692   0.0000       3.946281       107.3838 
 1693   0.0000       3.947816       107.4255 
 1694   0.0000       3.950293       107.4929 
 1695   0.0000       3.951181       107.5171 
 1696   0.0000       3.954577       107.6095 
 1697   0.0000       3.957403       107.6864 
 1698   0.0000       3.958475       107.7156 
 1699   0.0000       3.960436       107.7690 
 1700   0.0000       3.962280       107.8191 
 1701   0.0000       3.965549       107.9081 
 1702   0.0000       3.966282       107.9280 
 1703   0.0000       3.970339       108.0384 
 1704   0.0000       3.971383       108.0668 
 1705   0.0000       3.973527       108.1252 
 1706   0.0000       3.975870       108.1889 
 1707   0.0000       3.979559       108.2893 
 1708   0.0000       3.982524       108.3700 
 1709   0.0000       3.983506       108.3967 
 1710   0.0000       3.984723       108.4298 
 1711   0.0000       3.986513       108.4785 
 1712   0.0000       3.989379       108.5565 
 1713   0.0000       3.990051       108.5748 
 1714   0.0000       3.993187       108.6601 
 1715   0.0000       3.994283       108.6900 
 1716   0.0000       3.998194       108.7964 
 1717   0.0000       3.999852       108.8415 
 1718   0.0000       4.002771       108.9209 
 1719   0.0000       4.004420       108.9658 
 1720   0.0000       4.007659       109.0539 
 1721   0.0000       4.008824       109.0856 
 1722   0.0000       4.011691       109.1637 
 1723   0.0000       4.013420       109.2107 
 1724   0.0000       4.016264       109.2881 
 1725   0.0000       4.017152       109.3123 
 1726   0.0000       4.017714       109.3276 
 1727   0.0000       4.022177       109.4490 
 1728   0.0000       4.024712       109.5180 
 1729   0.0000       4.025750       109.5462 
 1730   0.0000       4.027960       109.6064 
 1731   0.0000       4.028914       109.6323 
 1732   0.0000       4.031150       109.6932 
 1733   0.0000       4.033842       109.7664 
 1734   0.0000       4.037219       109.8583 
 1735   0.0000       4.040199       109.9394 
 1736   0.0000       4.042628       110.0055 
 1737   0.0000       4.046404       110.1082 
 1738   0.0000       4.047577       110.1402 
 1739   0.0000       4.048468       110.1644 
 1740   0.0000       4.051703       110.2525 
 1741   0.0000       4.053895       110.3121 
 1742   0.0000       4.055217       110.3481 
 1743   0.0000       4.057745       110.4169 
 1744   0.0000       4.059884       110.4751 
 1745   0.0000       4.061108       110.5084 
 1746   0.0000       4.062411       110.5438 
 1747   0.0000       4.063752       110.5803 
 1748   0.0000       4.065827       110.6368 
 1749   0.0000       4.068478       110.7089 
 1750   0.0000       4.068999       110.7231 
 1751   0.0000       4.070187       110.7554 
 1752   0.0000       4.072426       110.8164 
 1753   0.0000       4.072821       110.8271 
 1754   0.0000       4.077209       110.9465 
 1755   0.0000       4.078949       110.9939 
 1756   0.0000       4.081165       111.0541 
 1757   0.0000       4.083531       111.1185 
 1758   0.0000       4.086352       111.1953 
 1759   0.0000       4.088339       111.2494 
 1760   0.0000       4.089054       111.2688 
 1761   0.0000       4.090134       111.2982 
 1762   0.0000       4.092966       111.3753 
 1763   0.0000       4.094886       111.4275 
 1764   0.0000       4.097555       111.5001 
 1765   0.0000       4.099431       111.5512 
 1766   0.0000       4.100888       111.5908 
 1767   0.0000       4.101768       111.6148 
 1768   0.0000       4.102991       111.6481 
 1769   0.0000       4.108565       111.7997 
 1770   0.0000       4.109227       111.8178 
 1771   0.0000       4.110299       111.8469 
 1772   0.0000       4.113676       111.9388 
 1773   0.0000       4.116818       112.0243 
 1774   0.0000       4.118693       112.0753 
 1775   0.0000       4.119637       112.1010 
 1776   0.0000       4.121226       112.1443 
 1777   0.0000       4.125127       112.2504 
 1778   0.0000       4.126523       112.2884 
 1779   0.0000       4.127980       112.3280 
 1780   0.0000       4.128354       112.3382 
 1781   0.0000       4.132832       112.4601 
 1782   0.0000       4.135476       112.5320 
 1783   0.0000       4.136695       112.5652 
 1784   0.0000       4.138559       112.6159 
 1785   0.0000       4.140714       112.6745 
 1786   0.0000       4.143177       112.7416 
 1787   0.0000       4.144703       112.7831 
 1788   0.0000       4.147633       112.8628 
 1789   0.0000       4.148464       112.8855 
 1790   0.0000       4.149909       112.9248 
 1791   0.0000       4.153664       113.0269 
 1792   0.0000       4.155240       113.0698 
 1793   0.0000       4.157633       113.1349 
 1794   0.0000       4.162436       113.2656 
 1795   0.0000       4.163292       113.2889 
 1796   0.0000       4.166135       113.3663 
 1797   0.0000       4.170283       113.4792 
 1798   0.0000       4.170909       113.4962 
 1799   0.0000       4.173740       113.5732 
 1800   0.0000       4.177272       113.6693 
 1801   0.0000       4.178809       113.7112 
 1802   0.0000       4.180723       113.7632 
 1803   0.0000       4.184157       113.8567 
 1804   0.0000       4.187737       113.9541 
 1805   0.0000       4.188834       113.9840 
 1806   0.0000       4.190542       114.0304 
 1807   0.0000       4.195039       114.1528 
 1808   0.0000       4.198183       114.2384 
 1809   0.0000       4.200482       114.3009 
 1810   0.0000       4.202052       114.3436 
 1811   0.0000       4.204121       114.3999 
 1812   0.0000       4.208303       114.5138 
 1813   0.0000       4.209650       114.5504 
 1814   0.0000       4.211534       114.6017 
 1815   0.0000       4.214736       114.6888 
 1816   0.0000       4.219731       114.8247 
 1817   0.0000       4.220018       114.8325 
 1818   0.0000       4.224614       114.9576 
 1819   0.0000       4.225399       114.9790 
 1820   0.0000       4.226629       115.0124 
 1821   0.0000       4.234906       115.2377 
 1822   0.0000       4.235627       115.2573 
 1823   0.0000       4.238117       115.3250 
 1824   0.0000       4.240691       115.3951 
 1825   0.0000       4.244934       115.5105 
 1826   0.0000       4.249984       115.6479 
 1827   0.0000       4.251132       115.6792 
 1828   0.0000       4.255966       115.8107 
 1829   0.0000       4.256341       115.8209 
 1830   0.0000       4.260814       115.9426 
 1831   0.0000       4.267860       116.1344 
 1832   0.0000       4.271491       116.2332 
 1833   0.0000       4.272806       116.2690 
 1834   0.0000       4.276591       116.3719 
 1835   0.0000       4.276856       116.3792 
 1836   0.0000       4.278413       116.4215 
 1837   0.0000       4.283080       116.5485 
 1838   0.0000       4.285729       116.6206 
 1839   0.0000       4.287928       116.6805 
 1840   0.0000       4.293576       116.8341 
 1841   0.0000       4.294954       116.8716 
 1842   0.0000       4.297590       116.9434 
 1843   0.0000       4.305210       117.1507 
 1844   0.0000       4.306363       117.1821 
 1845   0.0000       4.307505       117.2132 
 1846   0.0000       4.313044       117.3639 
 1847   0.0000       4.315582       117.4330 
 1848   0.0000       4.317853       117.4948 
 1849   0.0000       4.322661       117.6256 
 1850   0.0000       4.328464       117.7835 
 1851   0.0000       4.329987       117.8249 
 1852   0.0000       4.333687       117.9256 
 1853   0.0000       4.337560       118.0310 
 1854   0.0000       4.339936       118.0957 
 1855   0.0000       4.344194       118.2115 
 1856   0.0000       4.350854       118.3927 
 1857   0.0000       4.354730       118.4982 
 1858   0.0000       4.357099       118.5627 
 1859   0.0000       4.361083       118.6711 
 1860   0.0000       4.365561       118.7930 
 1861   0.0000       4.369417       118.8979 
 1862   0.0000       4.374205       119.0282 
 1863   0.0000       4.378038       119.1325 
 1864   0.0000       4.385985       119.3487 
 1865   0.0000       4.393407       119.5507 
 1866   0.0000       4.397073       119.6504 
 1867   0.0000       4.404075       119.8410 
 1868   0.0000       4.407309       119.9290 
 1869   0.0000       4.410903       120.0268 
 1870   0.0000       4.414335       120.1202 
 1871   0.0000       4.419923       120.2722 
 1872   0.0000       4.422943       120.3544 
 1873   0.0000       4.423919       120.3810 
 1874   0.0000       4.428125       120.4954 
 1875   0.0000       4.435309       120.6909 
 1876   0.0000       4.441928       120.8710 
 1877   0.0000       4.443506       120.9139 
 1878   0.0000       4.448427       121.0478 
 1879   0.0000       4.453616       121.1890 
 1880   0.0000       4.459882       121.3596 
 1881   0.0000       4.462168       121.4218 
 1882   0.0000       4.465617       121.5156 
 1883   0.0000       4.473816       121.7387 
 1884   0.0000       4.478866       121.8762 
 1885   0.0000       4.484202       122.0213 
 1886   0.0000       4.486256       122.0772 
 1887   0.0000       4.491375       122.2165 
 1888   0.0000       4.493611       122.2774 
 1889   0.0000       4.502265       122.5128 
 1890   0.0000       4.505393       122.5980 
 1891   0.0000       4.512508       122.7916 
 1892   0.0000       4.522281       123.0575 
 1893   0.0000       4.524633       123.1215 
 1894   0.0000       4.533026       123.3499 
 1895   0.0000       4.538415       123.4965 
 1896   0.0000       4.544583       123.6644 
 1897   0.0000       4.547571       123.7457 
 1898   0.0000       4.554036       123.9216 
 1899   0.0000       4.559266       124.0639 
 1900   0.0000       4.562109       124.1413 
 1901   0.0000       4.567439       124.2863 
 1902   0.0000       4.573987       124.4645 
 1903   0.0000       4.576966       124.5456 
 1904   0.0000       4.583192       124.7150 
 1905   0.0000       4.584138       124.7407 
 1906   0.0000       4.593904       125.0065 
 1907   0.0000       4.596955       125.0895 
 1908   0.0000       4.601665       125.2177 
 1909   0.0000       4.605121       125.3117 
 1910   0.0000       4.615280       125.5882 
 1911   0.0000       4.617471       125.6478 
 1912   0.0000       4.624097       125.8281 
 1913   0.0000       4.626469       125.8926 
 1914   0.0000       4.634560       126.1128 
 1915   0.0000       4.637724       126.1989 
 1916   0.0000       4.640650       126.2785 
 1917   0.0000       4.647860       126.4747 
 1918   0.0000       4.655260       126.6761 
 1919   0.0000       4.658416       126.7619 
 1920   0.0000       4.658827       126.7731 
 1921   0.0000       4.663285       126.8944 
 1922   0.0000       4.669482       127.0631 
 1923   0.0000       4.676371       127.2505 
 1924   0.0000       4.680092       127.3518 
 1925   0.0000       4.684371       127.4682 
 1926   0.0000       4.687577       127.5555 
 1927   0.0000       4.690552       127.6364 
 1928   0.0000       4.693306       127.7114 
 1929   0.0000       4.695785       127.7788 
 1930   0.0000       4.697695       127.8308 
 1931   0.0000       4.699105       127.8692 
 1932   0.0000       4.705040       128.0306 
 1933   0.0000       4.706858       128.0801 
 1934   0.0000       4.715129       128.3052 
 1935   0.0000       4.718391       128.3940 
 1936   0.0000       4.721903       128.4895 
 1937   0.0000       4.726090       128.6034 
 1938   0.0000       4.726875       128.6248 
 1939   0.0000       4.729721       128.7022 
 1940   0.0000       4.734604       128.8351 
 1941   0.0000       4.737175       128.9051 
 1942   0.0000       4.739929       128.9800 
 1943   0.0000       4.742029       129.0372 
 1944   0.0000       4.743850       129.0867 
 1945   0.0000       4.747248       129.1792 
 1946   0.0000       4.748868       129.2233 
 1947   0.0000       4.752194       129.3138 
 1948   0.0000       4.757183       129.4495 
 1949   0.0000       4.761348       129.5629 
 1950   0.0000       4.763500       129.6214 
 1951   0.0000       4.765720       129.6818 
 1952   0.0000       4.767949       129.7425 
 1953   0.0000       4.770163       129.8027 
 1954   0.0000       4.774549       129.9221 
 1955   0.0000       4.777343       129.9981 
 1956   0.0000       4.781390       130.1082 
 1957   0.0000       4.782320       130.1335 
 1958   0.0000       4.784994       130.2063 
 1959   0.0000       4.787444       130.2730 
 1960   0.0000       4.789863       130.3388 
 1961   0.0000       4.790744       130.3628 
 1962   0.0000       4.793582       130.4400 
 1963   0.0000       4.795328       130.4875 
 1964   0.0000       4.796547       130.5207 
 1965   0.0000       4.797768       130.5539 
 1966   0.0000       4.799217       130.5933 
 1967   0.0000       4.802156       130.6733 
 1968   0.0000       4.803527       130.7106 
 1969   0.0000       4.807350       130.8146 
 1970   0.0000       4.811650       130.9317 
 1971   0.0000       4.814894       131.0199 
 1972   0.0000       4.818335       131.1136 
 1973   0.0000       4.819756       131.1522 
 1974   0.0000       4.820332       131.1679 
 1975   0.0000       4.822449       131.2255 
 1976   0.0000       4.826713       131.3415 
 1977   0.0000       4.827034       131.3503 
 1978   0.0000       4.832244       131.4920 
 1979   0.0000       4.833748       131.5330 
 1980   0.0000       4.836880       131.6182 
 1981   0.0000       4.840220       131.7091 
 1982   0.0000       4.840669       131.7213 
 1983   0.0000       4.847025       131.8943 
 1984   0.0000       4.847998       131.9207 
 1985   0.0000       4.849774       131.9691 
 1986   0.0000       4.851775       132.0235 
 1987   0.0000       4.856079       132.1406 
 1988   0.0000       4.857580       132.1815 
 1989   0.0000       4.862092       132.3043 
 1990   0.0000       4.863154       132.3331 
 1991   0.0000       4.865446       132.3955 
 1992   0.0000       4.869893       132.5165 
 1993   0.0000       4.873161       132.6055 
 1994   0.0000       4.874747       132.6486 
 1995   0.0000       4.876854       132.7060 
 1996   0.0000       4.879157       132.7686 
 1997   0.0000       4.885928       132.9529 
 1998   0.0000       4.886914       132.9797 
 1999   0.0000       4.892960       133.1442 
 2000   0.0000       4.894909       133.1972 
 2001   0.0000       4.897684       133.2728 
 2002   0.0000       4.901846       133.3860 
 2003   0.0000       4.904371       133.4547 
 2004   0.0000       4.911076       133.6372 
 2005   0.0000       4.911288       133.6430 
 2006   0.0000       4.913595       133.7057 
 2007   0.0000       4.915241       133.7505 
 2008   0.0000       4.915721       133.7636 
 2009   0.0000       4.922027       133.9352 
 2010   0.0000       4.929088       134.1273 
 2011   0.0000       4.933622       134.2507 
 2012   0.0000       4.937732       134.3625 
 2013   0.0000       4.937899       134.3671 
 2014   0.0000       4.947297       134.6228 
 2015   0.0000       4.948618       134.6587 
 2016   0.0000       4.951156       134.7278 
 2017   0.0000       4.953306       134.7863 
 2018   0.0000       4.955789       134.8539 
 2019   0.0000       4.961866       135.0192 
 2020   0.0000       4.963202       135.0556 
 2021   0.0000       4.968465       135.1988 
 2022   0.0000       4.969970       135.2398 
 2023   0.0000       4.975060       135.3783 
 2024   0.0000       4.976374       135.4140 
 2025   0.0000       4.978675       135.4766 
 2026   0.0000       4.979725       135.5052 
 2027   0.0000       4.983037       135.5953 
 2028   0.0000       4.988076       135.7325 
 2029   0.0000       4.991700       135.8311 
 2030   0.0000       4.995979       135.9475 
 2031   0.0000       5.000578       136.0727 
 2032   0.0000       5.003629       136.1557 
 2033   0.0000       5.005146       136.1969 
 2034   0.0000       5.009152       136.3060 
 2035   0.0000       5.010672       136.3473 
 2036   0.0000       5.013743       136.4309 
 2037   0.0000       5.017661       136.5375 
 2038   0.0000       5.020580       136.6169 
 2039   0.0000       5.023871       136.7065 
 2040   0.0000       5.027928       136.8169 
 2041   0.0000       5.030358       136.8830 
 2042   0.0000       5.034994       137.0092 
 2043   0.0000       5.039866       137.1417 
 2044   0.0000       5.043094       137.2296 
 2045   0.0000       5.044362       137.2641 
 2046   0.0000       5.049388       137.4008 
 2047   0.0000       5.054602       137.5427 
 2048   0.0000       5.054851       137.5495 
 2049   0.0000       5.063094       137.7738 
 2050   0.0000       5.064240       137.8050 
 2051   0.0000       5.065642       137.8431 
 2052   0.0000       5.067292       137.8880 
 2053   0.0000       5.076286       138.1328 
 2054   0.0000       5.080865       138.2574 
 2055   0.0000       5.083047       138.3167 
 2056   0.0000       5.091645       138.5507 
 2057   0.0000       5.094037       138.6158 
 2058   0.0000       5.099731       138.7707 
 2059   0.0000       5.100593       138.7942 
 2060   0.0000       5.103920       138.8847 
 2061   0.0000       5.109466       139.0356 
 2062   0.0000       5.112196       139.1099 
 2063   0.0000       5.113363       139.1417 
 2064   0.0000       5.116251       139.2203 
 2065   0.0000       5.119773       139.3161 
 2066   0.0000       5.123641       139.4214 
 2067   0.0000       5.135474       139.7433 
 2068   0.0000       5.143971       139.9746 
 2069   0.0000       5.152565       140.2084 
 2070   0.0000       5.153906       140.2449 
 2071   0.0000       5.155787       140.2961 
 2072   0.0000       5.160271       140.4181 
 2073   0.0000       5.161822       140.4603 
 2074   0.0000       5.165371       140.5569 
 2075   0.0000       5.176356       140.8558 
 2076   0.0000       5.179243       140.9344 
 2077   0.0000       5.196099       141.3930 
 2078   0.0000       5.201553       141.5414 
 2079   0.0000       5.209801       141.7659 
 2080   0.0000       5.216632       141.9518 
 2081   0.0000       5.229621       142.3052 
 2082   0.0000       5.231862       142.3662 
 2083   0.0000       5.234499       142.4380 
 2084   0.0000       5.238454       142.5456 
 2085   0.0000       5.245500       142.7373 
 2086   0.0000       5.247930       142.8034 
 2087   0.0000       5.249561       142.8478 
 2088   0.0000       5.257226       143.0564 
 2089   0.0000       5.259886       143.1288 
 2090   0.0000       5.262656       143.2041 
 2091   0.0000       5.268124       143.3530 
 2092   0.0000       5.271826       143.4537 
 2093   0.0000       5.277499       143.6080 
 2094   0.0000       5.281444       143.7154 
 2095   0.0000       5.284956       143.8110 
 2096   0.0000       5.290748       143.9686 
 2097   0.0000       5.299936       144.2186 
 2098   0.0000       5.303342       144.3113 
 2099   0.0000       5.310486       144.5057 
 2100   0.0000       5.316309       144.6641 
 2101   0.0000       5.333900       145.1428 
 2102   0.0000       5.334374       145.1557 
 2103   0.0000       5.335651       145.1905 
 2104   0.0000       5.342619       145.3800 
 2105   0.0000       5.350452       145.5932 
 2106   0.0000       5.356020       145.7447 
 2107   0.0000       5.364147       145.9659 
 2108   0.0000       5.369396       146.1087 
 2109   0.0000       5.379030       146.3708 
 2110   0.0000       5.385897       146.5577 
 2111   0.0000       5.391729       146.7164 
 2112   0.0000       5.407435       147.1438 
 2113   0.0000       5.412245       147.2747 
 2114   0.0000       5.412768       147.2889 
 2115   0.0000       5.418314       147.4398 
 2116   0.0000       5.431660       147.8030 
 2117   0.0000       5.437425       147.9598 
 2118   0.0000       5.443590       148.1276 
 2119   0.0000       5.446460       148.2057 
 2120   0.0000       5.466015       148.7378 
 2121   0.0000       5.473218       148.9338 
 2122   0.0000       5.475813       149.0045 
 2123   0.0000       5.486191       149.2869 
 2124   0.0000       5.492825       149.4674 
 2125   0.0000       5.508758       149.9009 
 2126   0.0000       5.526049       150.3714 
 2127   0.0000       5.535307       150.6234 
 2128   0.0000       5.540108       150.7540 
 2129   0.0000       5.547373       150.9517 
 2130   0.0000       5.560921       151.3204 
 2131   0.0000       5.564477       151.4171 
 2132   0.0000       5.582817       151.9162 
 2133   0.0000       5.605310       152.5282 
 2134   0.0000       5.609891       152.6529 
 2135   0.0000       5.615786       152.8133 
 2136   0.0000       5.630035       153.2010 
 2137   0.0000       5.631775       153.2484 
 2138   0.0000       5.635438       153.3481 
 2139   0.0000       5.643589       153.5699 
 2140   0.0000       5.651035       153.7725 
 2141   0.0000       5.676699       154.4708 
 2142   0.0000       5.682667       154.6332 
 2143   0.0000       5.692225       154.8933 
 2144   0.0000       5.698352       155.0600 
 2145   0.0000       5.712930       155.4567 
 2146   0.0000       5.721221       155.6823 
 2147   0.0000       5.732598       155.9919 
 2148   0.0000       5.733840       156.0257 
 2149   0.0000       5.737656       156.1296 
 2150   0.0000       5.744765       156.3230 
 2151   0.0000       5.755050       156.6029 
 2152   0.0000       5.761914       156.7896 
 2153   0.0000       5.769426       156.9941 
 2154   0.0000       5.779815       157.2767 
 2155   0.0000       5.795420       157.7014 
 2156   0.0000       5.804619       157.9517 
 2157   0.0000       5.810416       158.1095 
 2158   0.0000       5.821021       158.3980 
 2159   0.0000       5.834203       158.7567 
 2160   0.0000       5.838111       158.8631 
 2161   0.0000       5.843032       158.9970 
 2162   0.0000       5.861011       159.4862 
 2163   0.0000       5.872135       159.7889 
 2164   0.0000       5.875571       159.8824 
 2165   0.0000       5.879250       159.9825 
 2166   0.0000       5.912423       160.8852 
 2167   0.0000       5.921477       161.1316 
 2168   0.0000       5.924570       161.2157 
 2169   0.0000       5.931436       161.4026 
 2170   0.0000       5.937691       161.5728 
 2171   0.0000       5.944413       161.7557 
 2172   0.0000       5.946364       161.8088 
 2173   0.0000       5.957034       162.0991 
 2174   0.0000       5.962496       162.2478 
 2175   0.0000       5.968490       162.4109 
 2176   0.0000       5.970201       162.4574 
 2177   0.0000       5.973525       162.5479 
 2178   0.0000       5.980628       162.7412 
 2179   0.0000       5.982461       162.7910 
 2180   0.0000       5.984468       162.8457 
 2181   0.0000       5.991511       163.0373 
 2182   0.0000       5.996802       163.1813 
 2183   0.0000       6.006567       163.4470 
 2184   0.0000       6.008531       163.5004 
 2185   0.0000       6.009249       163.5200 
 2186   0.0000       6.018218       163.7640 
 2187   0.0000       6.021357       163.8495 
 2188   0.0000       6.023593       163.9103 
 2189   0.0000       6.026007       163.9760 
 2190   0.0000       6.030346       164.0941 
 2191   0.0000       6.032995       164.1662 
 2192   0.0000       6.034545       164.2083 
 2193   0.0000       6.036097       164.2505 
 2194   0.0000       6.038937       164.3278 
 2195   0.0000       6.043944       164.4641 
 2196   0.0000       6.046755       164.5406 
 2197   0.0000       6.052752       164.7038 
 2198   0.0000       6.054588       164.7537 
 2199   0.0000       6.055801       164.7867 
 2200   0.0000       6.062129       164.9589 
 2201   0.0000       6.063613       164.9993 
 2202   0.0000       6.072293       165.2355 
 2203   0.0000       6.074945       165.3077 
 2204   0.0000       6.080271       165.4526 
 2205   0.0000       6.086211       165.6142 
 2206   0.0000       6.088625       165.6799 
 2207   0.0000       6.094477       165.8391 
 2208   0.0000       6.097517       165.9219 
 2209   0.0000       6.101645       166.0342 
 2210   0.0000       6.105612       166.1422 
 2211   0.0000       6.107696       166.1989 
 2212   0.0000       6.114101       166.3731 
 2213   0.0000       6.115084       166.3999 
 2214   0.0000       6.119099       166.5091 
 2215   0.0000       6.124024       166.6432 
 2216   0.0000       6.130876       166.8296 
 2217   0.0000       6.138666       167.0416 
 2218   0.0000       6.139307       167.0590 
 2219   0.0000       6.145693       167.2328 
 2220   0.0000       6.151312       167.3857 
 2221   0.0000       6.155451       167.4983 
 2222   0.0000       6.161776       167.6705 
 2223   0.0000       6.171582       167.9373 
 2224   0.0000       6.174926       168.0283 
 2225   0.0000       6.179174       168.1439 
 2226   0.0000       6.181253       168.2005 
 2227   0.0000       6.192828       168.5154 
 2228   0.0000       6.197561       168.6442 
 2229   0.0000       6.199226       168.6895 
 2230   0.0000       6.201026       168.7385 
 2231   0.0000       6.211696       169.0288 
 2232   0.0000       6.221298       169.2901 
 2233   0.0000       6.223822       169.3588 
 2234   0.0000       6.228647       169.4901 
 2235   0.0000       6.235321       169.6717 
 2236   0.0000       6.240926       169.8242 
 2237   0.0000       6.247697       170.0085 
 2238   0.0000       6.251047       170.0996 
 2239   0.0000       6.258457       170.3013 
 2240   0.0000       6.259453       170.3284 
 2241   0.0000       6.266185       170.5116 
 2242   0.0000       6.271663       170.6606 
 2243   0.0000       6.275578       170.7672 
 2244   0.0000       6.284672       171.0146 
 2245   0.0000       6.290471       171.1724 
 2246   0.0000       6.296036       171.3238 
 2247   0.0000       6.302252       171.4930 
 2248   0.0000       6.321903       172.0277 
 2249   0.0000       6.331539       172.2899 
 2250   0.0000       6.332274       172.3099 
 2251   0.0000       6.340978       172.5468 
 2252   0.0000       6.346798       172.7052 
 2253   0.0000       6.360040       173.0655 
 2254   0.0000       6.368565       173.2975 
 2255   0.0000       6.376647       173.5174 
 2256   0.0000       6.390113       173.8838 
 2257   0.0000       6.399503       174.1393 
 2258   0.0000       6.408089       174.3730 
 2259   0.0000       6.409638       174.4151 
 2260   0.0000       6.411500       174.4658 
 2261   0.0000       6.417380       174.6258 
 2262   0.0000       6.424876       174.8298 
 2263   0.0000       6.426165       174.8648 
 2264   0.0000       6.429935       174.9674 
 2265   0.0000       6.435696       175.1242 
 2266   0.0000       6.440265       175.2485 
 2267   0.0000       6.449140       175.4900 
 2268   0.0000       6.451623       175.5576 
 2269   0.0000       6.457346       175.7133 
 2270   0.0000       6.462539       175.8546 
 2271   0.0000       6.468756       176.0238 
 2272   0.0000       6.471717       176.1044 
 2273   0.0000       6.478763       176.2961 
 2274   0.0000       6.485177       176.4706 
 2275   0.0000       6.495269       176.7453 
 2276   0.0000       6.502615       176.9451 
 2277   0.0000       6.502994       176.9555 
 2278   0.0000       6.516910       177.3341 
 2279   0.0000       6.521285       177.4532 
 2280   0.0000       6.525156       177.5585 
 2281   0.0000       6.527235       177.6151 
 2282   0.0000       6.534176       177.8040 
 2283   0.0000       6.535475       177.8393 
 2284   0.0000       6.545406       178.1096 
 2285   0.0000       6.547175       178.1577 
 2286   0.0000       6.554970       178.3698 
 2287   0.0000       6.564026       178.6162 
 2288   0.0000       6.565912       178.6675 
 2289   0.0000       6.568752       178.7448 
 2290   0.0000       6.569193       178.7568 
 2291   0.0000       6.571190       178.8112 
 2292   0.0000       6.572637       178.8506 
 2293   0.0000       6.577004       178.9694 
 2294   0.0000       6.579086       179.0260 
 2295   0.0000       6.582605       179.1218 
 2296   0.0000       6.585032       179.1878 
 2297   0.0000       6.587898       179.2658 
 2298   0.0000       6.589240       179.3023 
 2299   0.0000       6.594903       179.4564 
 2300   0.0000       6.596531       179.5007 
 2301   0.0000       6.597900       179.5380 
 2302   0.0000       6.602465       179.6622 
 2303   0.0000       6.603933       179.7022 
 2304   0.0000       6.604648       179.7216 
 2305   0.0000       6.607901       179.8101 
 2306   0.0000       6.609787       179.8615 
 2307   0.0000       6.612700       179.9407 
 2308   0.0000       6.614519       179.9902 
 2309   0.0000       6.616221       180.0365 
 2310   0.0000       6.621783       180.1879 
 2311   0.0000       6.623247       180.2277 
 2312   0.0000       6.624586       180.2641 
 2313   0.0000       6.627387       180.3404 
 2314   0.0000       6.629188       180.3894 
 2315   0.0000       6.630902       180.4360 
 2316   0.0000       6.631866       180.4622 
 2317   0.0000       6.635661       180.5655 
 2318   0.0000       6.637709       180.6212 
 2319   0.0000       6.638281       180.6368 
 2320   0.0000       6.640295       180.6916 
 2321   0.0000       6.644069       180.7943 
 2322   0.0000       6.644961       180.8186 
 2323   0.0000       6.647109       180.8770 
 2324   0.0000       6.647452       180.8864 
 2325   0.0000       6.651231       180.9892 
 2326   0.0000       6.653275       181.0448 
 2327   0.0000       6.656036       181.1199 
 2328   0.0000       6.656429       181.1306 
 2329   0.0000       6.659259       181.2077 
 2330   0.0000       6.659931       181.2259 
 2331   0.0000       6.661286       181.2628 
 2332   0.0000       6.661974       181.2815 
 2333   0.0000       6.662872       181.3060 
 2334   0.0000       6.665499       181.3774 
 2335   0.0000       6.666314       181.3996 
 2336   0.0000       6.668249       181.4523 
 2337   0.0000       6.669174       181.4774 
 2338   0.0000       6.670423       181.5114 
 2339   0.0000       6.674372       181.6189 
 2340   0.0000       6.675882       181.6600 
 2341   0.0000       6.681543       181.8140 
 2342   0.0000       6.683744       181.8739 
 2343   0.0000       6.684887       181.9050 
 2344   0.0000       6.688830       182.0123 
 2345   0.0000       6.689767       182.0378 
 2346   0.0000       6.690026       182.0449 
 2347   0.0000       6.692915       182.1235 
 2348   0.0000       6.696529       182.2218 
 2349   0.0000       6.699480       182.3021 
 2350   0.0000       6.700793       182.3379 
 2351   0.0000       6.701062       182.3452 
 2352   0.0000       6.704485       182.4383 
 2353   0.0000       6.706943       182.5052 
 2354   0.0000       6.709496       182.5747 
 2355   0.0000       6.710230       182.5947 
 2356   0.0000       6.711365       182.6255 
 2357   0.0000       6.713854       182.6933 
 2358   0.0000       6.715443       182.7365 
 2359   0.0000       6.716595       182.7678 
 2360   0.0000       6.719414       182.8445 
 2361   0.0000       6.721453       182.9000 
 2362   0.0000       6.723617       182.9589 
 2363   0.0000       6.724091       182.9718 
 2364   0.0000       6.726355       183.0334 
 2365   0.0000       6.727422       183.0625 
 2366   0.0000       6.728053       183.0796 
 2367   0.0000       6.732616       183.2038 
 2368   0.0000       6.734392       183.2521 
 2369   0.0000       6.734838       183.2643 
 2370   0.0000       6.736774       183.3169 
 2371   0.0000       6.737634       183.3403 
 2372   0.0000       6.739703       183.3966 
 2373   0.0000       6.743350       183.4959 
 2374   0.0000       6.745344       183.5501 
 2375   0.0000       6.746173       183.5727 
 2376   0.0000       6.747852       183.6184 
 2377   0.0000       6.750210       183.6826 
 2378   0.0000       6.752962       183.7574 
 2379   0.0000       6.754074       183.7877 
 2380   0.0000       6.755310       183.8213 
 2381   0.0000       6.758457       183.9070 
 2382   0.0000       6.760531       183.9634 
 2383   0.0000       6.763895       184.0549 
 2384   0.0000       6.765483       184.0981 
 2385   0.0000       6.769066       184.1956 
 2386   0.0000       6.771344       184.2576 
 2387   0.0000       6.773391       184.3134 
 2388   0.0000       6.777573       184.4271 
 2389   0.0000       6.779021       184.4665 
 2390   0.0000       6.780192       184.4984 
 2391   0.0000       6.781916       184.5453 
 2392   0.0000       6.784570       184.6175 
 2393   0.0000       6.786194       184.6617 
 2394   0.0000       6.789723       184.7578 
 2395   0.0000       6.792377       184.8300 
 2396   0.0000       6.795426       184.9129 
 2397   0.0000       6.796786       184.9500 
 2398   0.0000       6.798140       184.9868 
 2399   0.0000       6.801441       185.0766 
 2400   0.0000       6.805348       185.1829 
 2401   0.0000       6.806927       185.2259 
 2402   0.0000       6.808558       185.2703 
 2403   0.0000       6.808984       185.2819 
 2404   0.0000       6.811963       185.3629 
 2405   0.0000       6.815497       185.4591 
 2406   0.0000       6.817972       185.5264 
 2407   0.0000       6.818360       185.5370 
 2408   0.0000       6.821279       185.6164 
 2409   0.0000       6.824055       185.6920 
 2410   0.0000       6.825775       185.7388 
 2411   0.0000       6.831047       185.8822 
 2412   0.0000       6.832209       185.9139 
 2413   0.0000       6.832970       185.9346 
 2414   0.0000       6.835467       186.0025 
 2415   0.0000       6.836727       186.0368 
 2416   0.0000       6.838966       186.0977 
 2417   0.0000       6.839773       186.1197 
 2418   0.0000       6.844224       186.2408 
 2419   0.0000       6.848317       186.3522 
 2420   0.0000       6.849430       186.3825 
 2421   0.0000       6.854568       186.5223 
 2422   0.0000       6.855702       186.5531 
 2423   0.0000       6.858399       186.6265 
 2424   0.0000       6.860028       186.6708 
 2425   0.0000       6.864990       186.8059 
 2426   0.0000       6.868154       186.8920 
 2427   0.0000       6.869203       186.9205 
 2428   0.0000       6.872252       187.0035 
 2429   0.0000       6.880244       187.2210 
 2430   0.0000       6.884757       187.3438 
 2431   0.0000       6.888471       187.4448 
 2432   0.0000       6.894049       187.5966 
 2433   0.0000       6.894976       187.6218 
 2434   0.0000       6.901409       187.7969 
 2435   0.0000       6.902647       187.8306 
 2436   0.0000       6.907426       187.9606 
 2437   0.0000       6.914731       188.1594 
 2438   0.0000       6.916659       188.2119 
 2439   0.0000       6.920414       188.3140 
 2440   0.0000       6.924501       188.4253 
 2441   0.0000       6.925584       188.4547 
 2442   0.0000       6.925938       188.4643 
 2443   0.0000       6.932049       188.6306 
 2444   0.0000       6.935423       188.7224 
 2445   0.0000       6.935975       188.7375 
 2446   0.0000       6.940190       188.8522 
 2447   0.0000       6.942080       188.9036 
 2448   0.0000       6.948477       189.0777 
 2449   0.0000       6.951156       189.1506 
 2450   0.0000       6.953622       189.2177 
 2451   0.0000       6.955210       189.2609 
 2452   0.0000       6.961654       189.4362 
 2453   0.0000       6.965399       189.5381 
 2454   0.0000       6.966960       189.5806 
 2455   0.0000       6.975318       189.8080 
 2456   0.0000       6.982665       190.0080 
 2457   0.0000       6.984768       190.0652 
 2458   0.0000       6.989982       190.2071 
 2459   0.0000       6.992903       190.2866 
 2460   0.0000       6.995684       190.3622 
 2461   0.0000       6.998584       190.4412 
 2462   0.0000       7.006504       190.6567 
 2463   0.0000       7.009483       190.7377 
 2464   0.0000       7.011719       190.7986 
 2465   0.0000       7.016616       190.9318 
 2466   0.0000       7.018961       190.9956 
 2467   0.0000       7.025895       191.1843 
 2468   0.0000       7.030846       191.3191 
 2469   0.0000       7.033261       191.3848 
 2470   0.0000       7.039953       191.5669 
 2471   0.0000       7.042160       191.6269 
 2472   0.0000       7.046579       191.7472 
 2473   0.0000       7.048811       191.8079 
 2474   0.0000       7.052241       191.9012 
 2475   0.0000       7.063040       192.1951 
 2476   0.0000       7.070491       192.3978 
 2477   0.0000       7.075092       192.5230 
 2478   0.0000       7.087346       192.8565 
 2479   0.0000       7.098903       193.1710 
 2480   0.0000       7.113634       193.5718 
 2481   0.0000       7.116079       193.6383 
 2482   0.0000       7.121410       193.7834 
 2483   0.0000       7.123496       193.8402 
 2484   0.0000       7.130876       194.0410 
 2485   0.0000       7.134717       194.1455 
 2486   0.0000       7.140316       194.2979 
 2487   0.0000       7.145930       194.4506 
 2488   0.0000       7.151430       194.6003 
 2489   0.0000       7.161395       194.8715 
 2490   0.0000       7.164290       194.9502 
 2491   0.0000       7.168228       195.0574 
 2492   0.0000       7.178885       195.3474 
 2493   0.0000       7.195572       195.8015 
 2494   0.0000       7.210067       196.1959 
 2495   0.0000       7.221472       196.5062 
 2496   0.0000       7.225560       196.6175 
 2497   0.0000       7.231489       196.7788 
 2498   0.0000       7.249682       197.2739 
 2499   0.0000       7.260813       197.5768 
 2500   0.0000       7.265397       197.7015 
 2501   0.0000       7.268705       197.7915 
 2502   0.0000       7.272665       197.8993 
 2503   0.0000       7.276487       198.0033 
 2504   0.0000       7.278651       198.0622 
 2505   0.0000       7.288508       198.3304 
 2506   0.0000       7.292030       198.4262 
 2507   0.0000       7.300072       198.6450 
 2508   0.0000       7.301682       198.6889 
 2509   0.0000       7.305343       198.7885 
 2510   0.0000       7.315794       199.0729 
 2511   0.0000       7.318160       199.1373 
 2512   0.0000       7.322839       199.2646 
 2513   0.0000       7.324776       199.3173 
 2514   0.0000       7.326452       199.3629 
 2515   0.0000       7.330782       199.4807 
 2516   0.0000       7.331250       199.4935 
 2517   0.0000       7.340043       199.7327 
 2518   0.0000       7.353746       200.1056 
 2519   0.0000       7.358282       200.2290 
 2520   0.0000       7.363683       200.3760 
 2521   0.0000       7.368370       200.5035 
 2522   0.0000       7.374573       200.6723 
 2523   0.0000       7.378481       200.7787 
 2524   0.0000       7.380510       200.8339 
 2525   0.0000       7.385350       200.9656 
 2526   0.0000       7.392433       201.1583 
 2527   0.0000       7.395776       201.2493 
 2528   0.0000       7.400660       201.3822 
 2529   0.0000       7.405856       201.5236 
 2530   0.0000       7.408647       201.5995 
 2531   0.0000       7.410246       201.6430 
 2532   0.0000       7.415599       201.7887 
 2533   0.0000       7.418276       201.8616 
 2534   0.0000       7.420531       201.9229 
 2535   0.0000       7.431610       202.2244 
 2536   0.0000       7.433759       202.2829 
 2537   0.0000       7.435443       202.3287 
 2538   0.0000       7.445167       202.5933 
 2539   0.0000       7.450199       202.7302 
 2540   0.0000       7.459320       202.9784 
 2541   0.0000       7.463106       203.0814 
 2542   0.0000       7.468614       203.2313 
 2543   0.0000       7.472373       203.3336 
 2544   0.0000       7.474187       203.3830 
 2545   0.0000       7.482525       203.6099 
 2546   0.0000       7.484754       203.6705 
 2547   0.0000       7.487937       203.7571 
 2548   0.0000       7.496451       203.9888 
 2549   0.0000       7.506221       204.2546 
 2550   0.0000       7.512604       204.4283 
 2551   0.0000       7.518463       204.5878 
 2552   0.0000       7.527562       204.8354 
 2553   0.0000       7.533874       205.0071 
 2554   0.0000       7.542511       205.2421 
 2555   0.0000       7.547637       205.3816 
 2556   0.0000       7.550566       205.4613 
 2557   0.0000       7.552537       205.5150 
 2558   0.0000       7.556001       205.6093 
 2559   0.0000       7.558243       205.6702 
 2560   0.0000       7.560836       205.7408 
 2561   0.0000       7.572755       206.0651 
 2562   0.0000       7.595136       206.6741 
 2563   0.0000       7.617212       207.2749 
 2564   0.0000       7.628345       207.5778 
 2565   0.0000       7.686533       209.1612 
 2566   0.0000       7.711595       209.8432 
 2567   0.0000       7.781147       211.7358 
 2568   0.0000       7.879998       214.4256 
 2569   0.0000       8.027683       218.4444 
 2570   0.0000       8.069647       219.5863 
 2571   0.0000       8.087046       220.0597 
 2572   0.0000       8.099955       220.4110 
 2573   0.0000       8.117792       220.8964 
 2574   0.0000       8.132637       221.3003 
 2575   0.0000       8.139252       221.4803 
 2576   0.0000       8.147647       221.7088 
 2577   0.0000       8.163681       222.1450 
 2578   0.0000       8.175185       222.4581 
 2579   0.0000       8.178301       222.5429 
 2580   0.0000       8.185787       222.7466 
 2581   0.0000       8.190484       222.8744 
 2582   0.0000       8.200347       223.1428 
 2583   0.0000       8.208094       223.3536 
 2584   0.0000       8.225814       223.8358 
 2585   0.0000       8.233985       224.0581 
 2586   0.0000       8.242008       224.2764 
 2587   0.0000       8.246917       224.4100 
 2588   0.0000       8.253186       224.5806 
 2589   0.0000       8.297629       225.7900 
 2590   0.0000       8.322458       226.4656 
 2591   0.0000       8.333488       226.7657 
 2592   0.0000       8.334957       226.8057 
 2593   0.0000       8.352142       227.2733 
 2594   0.0000       8.358305       227.4410 
 2595   0.0000       8.362524       227.5559 
 2596   0.0000       8.373397       227.8517 
 2597   0.0000       8.422229       229.1805 
 2598   0.0000       8.436434       229.5670 
 2599   0.0000       8.445580       229.8159 
 2600   0.0000      12.415666       337.8474 
 2601   0.0000      12.747460       346.8760 
 2602   0.0000      13.244916       360.4125 
 2603   0.0000      13.261586       360.8661 
 2604   0.0000      13.369490       363.8023 
 2605   0.0000      13.387050       364.2801 
 2606   0.0000      13.490840       367.1044 
 2607   0.0000      13.754966       374.2917 
 2608   0.0000      13.772585       374.7711 
 2609   0.0000      13.832688       376.4066 
 2610   0.0000      13.837108       376.5269 
 2611   0.0000      13.886101       377.8600 
 2612   0.0000      13.930409       379.0657 
 2613   0.0000      13.938648       379.2899 
 2614   0.0000      13.973903       380.2492 
 2615   0.0000      14.030922       381.8008 
 2616   0.0000      14.048236       382.2719 
 2617   0.0000      14.123379       384.3167 
 2618   0.0000      14.172742       385.6599 
 2619   0.0000      14.236288       387.3891 
 2620   0.0000      14.275021       388.4431 
 2621   0.0000      14.369731       391.0202 
 2622   0.0000      14.415600       392.2684 
 2623   0.0000      14.438878       392.9019 
 2624   0.0000      14.498288       394.5185 
 2625   0.0000      14.534960       395.5164 
 2626   0.0000      14.546677       395.8352 
 2627   0.0000      14.640097       398.3773 
 2628   0.0000      14.713058       400.3627 
 2629   0.0000      14.950005       406.8103 
 2630   0.0000      15.023053       408.7980 
 2631   0.0000      15.316390       416.7802 
 2632   0.0000      15.698890       427.1885 
 2633   0.0000      16.160037       439.7370 
 2634   0.0000      16.353436       444.9996 
 2635   0.0000      16.635437       452.6732 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.545961
   1 H :    0.230644
   2 H :    0.224919
   3 C :   -0.144288
   4 H :    0.155345
   5 H :    0.208801
   6 C :   -0.186070
   7 H :    0.128389
   8 H :    0.146583
   9 C :   -0.247142
  10 H :    0.271722
  11 H :    0.176083
  12 O :   -0.520507
  13 H :    0.198193
  14 O :   -0.435908
  15 H :    0.184166
  16 O :   -0.518593
  17 H :    0.258090
  18 H :    0.239234
  19 O :   -0.521025
  20 H :    0.309019
  21 H :    0.222958
  22 O :   -0.579822
  23 H :    0.326715
  24 H :    0.212370
  25 O :   -0.546407
  26 H :    0.285946
  27 H :    0.260196
  28 O :   -0.572649
  29 H :    0.327812
  30 H :    0.220241
  31 O :   -0.712687
  32 H :    0.349478
  33 H :    0.356385
  34 O :   -0.737915
  35 H :    0.393545
  36 H :    0.379578
  37 O :   -0.543204
  38 H :    0.281523
  39 H :    0.244170
  40 O :   -0.393777
  41 H :    0.200660
  42 H :    0.255264
  43 O :   -0.557991
  44 H :    0.290126
  45 H :    0.323929
  46 O :   -0.509867
  47 H :    0.235931
  48 H :    0.265674
  49 O :   -0.531692
  50 H :    0.281144
  51 H :    0.253293
  52 O :   -0.506382
  53 H :    0.265952
  54 H :    0.232961
  55 O :   -0.539903
  56 H :    0.251800
  57 H :    0.287295
  58 O :   -0.592988
  59 H :    0.279181
  60 H :    0.316411
  61 O :   -0.583811
  62 H :    0.312756
  63 H :    0.258545
  64 O :   -0.697519
  65 H :    0.320890
  66 H :    0.356554
  67 O :   -0.528858
  68 H :    0.297920
  69 H :    0.269383
  70 O :   -0.583092
  71 H :    0.296659
  72 H :    0.302844
  73 O :   -0.470563
  74 H :    0.215046
  75 H :    0.248266
  76 O :   -0.642015
  77 H :    0.307023
  78 H :    0.322863
  79 O :   -0.394569
  80 H :    0.219522
  81 H :    0.209891
  82 O :   -0.581180
  83 H :    0.321215
  84 H :    0.276260
  85 O :   -0.473046
  86 H :    0.234193
  87 H :    0.233704
  88 O :   -0.526189
  89 H :    0.271922
  90 H :    0.257422
  91 O :   -0.356753
  92 H :    0.196969
  93 H :    0.210938
  94 O :   -0.710824
  95 H :    0.302679
  96 H :    0.360931
  97 O :   -0.500889
  98 H :    0.241340
  99 H :    0.288930
 100 O :   -0.524712
 101 H :    0.242456
 102 H :    0.277364
 103 O :   -0.650709
 104 H :    0.312957
 105 H :    0.370342
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.587484
   1 H :    0.108104
   2 H :    0.157604
   3 C :   -0.359400
   4 H :    0.190732
   5 H :    0.158605
   6 C :   -0.353621
   7 H :    0.195344
   8 H :    0.152641
   9 C :   -0.653049
  10 H :    0.156014
  11 H :    0.167427
  12 O :    0.288896
  13 H :   -0.082451
  14 O :    0.323257
  15 H :   -0.065250
  16 O :    0.262200
  17 H :   -0.124792
  18 H :   -0.108129
  19 O :    0.239844
  20 H :   -0.126018
  21 H :   -0.165144
  22 O :    0.241441
  23 H :   -0.087542
  24 H :   -0.162665
  25 O :    0.210015
  26 H :   -0.146955
  27 H :   -0.089933
  28 O :    0.279277
  29 H :   -0.147373
  30 H :   -0.198499
  31 O :    0.066561
  32 H :   -0.082383
  33 H :   -0.045764
  34 O :    0.185134
  35 H :   -0.004946
  36 H :   -0.148779
  37 O :    0.206219
  38 H :   -0.038863
  39 H :   -0.102351
  40 O :    0.334914
  41 H :   -0.097422
  42 H :   -0.097068
  43 O :    0.289383
  44 H :   -0.114654
  45 H :   -0.109718
  46 O :    0.200493
  47 H :   -0.057298
  48 H :   -0.163593
  49 O :    0.275462
  50 H :   -0.160246
  51 H :   -0.130277
  52 O :    0.261990
  53 H :   -0.193989
  54 H :   -0.109535
  55 O :    0.199100
  56 H :   -0.117919
  57 H :   -0.100586
  58 O :    0.241423
  59 H :   -0.159094
  60 H :   -0.115620
  61 O :    0.206023
  62 H :   -0.105187
  63 H :   -0.147799
  64 O :    0.162685
  65 H :   -0.161709
  66 H :   -0.073164
  67 O :    0.300009
  68 H :   -0.082550
  69 H :   -0.124061
  70 O :    0.273737
  71 H :   -0.162413
  72 H :   -0.062767
  73 O :    0.281072
  74 H :   -0.110420
  75 H :   -0.181674
  76 O :    0.191528
  77 H :   -0.184131
  78 H :   -0.085093
  79 O :    0.328817
  80 H :   -0.082527
  81 H :   -0.148456
  82 O :    0.223326
  83 H :   -0.122208
  84 H :   -0.110087
  85 O :    0.278896
  86 H :   -0.146498
  87 H :   -0.184442
  88 O :    0.323266
  89 H :   -0.107416
  90 H :   -0.148952
  91 O :    0.352985
  92 H :   -0.157115
  93 H :   -0.093157
  94 O :    0.180730
  95 H :   -0.150617
  96 H :   -0.090137
  97 O :    0.278640
  98 H :   -0.098007
  99 H :   -0.142743
 100 O :    0.308543
 101 H :   -0.177548
 102 H :   -0.118446
 103 O :    0.128918
 104 H :   -0.055549
 105 H :    0.012031
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.582517  s :     2.582517
      pz      :     0.810752  p :     2.523863
      px      :     0.817881
      py      :     0.895231
      dz2     :     0.255083  d :     1.012345
      dxz     :     0.258763
      dyz     :     0.158829
      dx2y2   :     0.090719
      dxy     :     0.248951
      f0      :     0.105769  f :     0.468759
      f+1     :     0.077595
      f-1     :     0.054077
      f+2     :     0.077854
      f-2     :     0.094128
      f+3     :     0.034417
      f-3     :     0.024919
  1 H s       :     0.691166  s :     0.691166
      pz      :     0.044773  p :     0.167859
      px      :     0.049185
      py      :     0.073900
      dz2     :     0.004003  d :     0.032870
      dxz     :     0.003561
      dyz     :     0.006699
      dx2y2   :     0.008989
      dxy     :     0.009619
  2 H s       :     0.675319  s :     0.675319
      pz      :     0.033308  p :     0.141116
      px      :     0.049338
      py      :     0.058470
      dz2     :     0.002909  d :     0.025961
      dxz     :     0.003655
      dyz     :     0.003942
      dx2y2   :     0.007472
      dxy     :     0.007984
  3 C s       :     2.582373  s :     2.582373
      pz      :     0.868671  p :     2.607101
      px      :     0.872810
      py      :     0.865620
      dz2     :     0.153855  d :     0.833154
      dxz     :     0.215568
      dyz     :     0.131418
      dx2y2   :     0.136337
      dxy     :     0.195977
      f0      :     0.059928  f :     0.336772
      f+1     :     0.043358
      f-1     :     0.046021
      f+2     :     0.038840
      f-2     :     0.063747
      f+3     :     0.034608
      f-3     :     0.050271
  4 H s       :     0.642709  s :     0.642709
      pz      :     0.035513  p :     0.140598
      px      :     0.044589
      py      :     0.060495
      dz2     :     0.002524  d :     0.025960
      dxz     :     0.003212
      dyz     :     0.005214
      dx2y2   :     0.007363
      dxy     :     0.007647
  5 H s       :     0.657455  s :     0.657455
      pz      :     0.058118  p :     0.155612
      px      :     0.058653
      py      :     0.038842
      dz2     :     0.007164  d :     0.028328
      dxz     :     0.007536
      dyz     :     0.003481
      dx2y2   :     0.004400
      dxy     :     0.005746
  6 C s       :     2.572269  s :     2.572269
      pz      :     0.867618  p :     2.589248
      px      :     0.865733
      py      :     0.855897
      dz2     :     0.162991  d :     0.843580
      dxz     :     0.194795
      dyz     :     0.154208
      dx2y2   :     0.123931
      dxy     :     0.207655
      f0      :     0.052080  f :     0.348524
      f+1     :     0.052333
      f-1     :     0.041320
      f+2     :     0.034827
      f-2     :     0.068323
      f+3     :     0.034839
      f-3     :     0.064802
  7 H s       :     0.643988  s :     0.643988
      pz      :     0.057156  p :     0.134729
      px      :     0.040719
      py      :     0.036853
      dz2     :     0.007040  d :     0.025939
      dxz     :     0.007388
      dyz     :     0.006040
      dx2y2   :     0.002108
      dxy     :     0.003361
  8 H s       :     0.652459  s :     0.652459
      pz      :     0.049500  p :     0.162532
      px      :     0.052539
      py      :     0.060493
      dz2     :     0.005207  d :     0.032369
      dxz     :     0.005450
      dyz     :     0.006697
      dx2y2   :     0.006819
      dxy     :     0.008196
  9 C s       :     2.588422  s :     2.588422
      pz      :     0.906100  p :     2.529643
      px      :     0.854671
      py      :     0.768873
      dz2     :     0.181164  d :     1.048976
      dxz     :     0.214450
      dyz     :     0.197500
      dx2y2   :     0.183687
      dxy     :     0.272176
      f0      :     0.065463  f :     0.486008
      f+1     :     0.051268
      f-1     :     0.054393
      f+2     :     0.049830
      f-2     :     0.089143
      f+3     :     0.065980
      f-3     :     0.109930
 10 H s       :     0.673946  s :     0.673946
      pz      :     0.063260  p :     0.142377
      px      :     0.045502
      py      :     0.033615
      dz2     :     0.008085  d :     0.027664
      dxz     :     0.008496
      dyz     :     0.005855
      dx2y2   :     0.002283
      dxy     :     0.002945
 11 H s       :     0.669361  s :     0.669361
      pz      :     0.039823  p :     0.137748
      px      :     0.049052
      py      :     0.048874
      dz2     :     0.003569  d :     0.025464
      dxz     :     0.005289
      dyz     :     0.004007
      dx2y2   :     0.005321
      dxy     :     0.007278
 12 O s       :     3.103259  s :     3.103259
      pz      :     1.431887  p :     4.213144
      px      :     1.416501
      py      :     1.364756
      dz2     :     0.030415  d :     0.325723
      dxz     :     0.069846
      dyz     :     0.073319
      dx2y2   :     0.074707
      dxy     :     0.077437
      f0      :     0.007798  f :     0.068978
      f+1     :     0.005989
      f-1     :     0.007261
      f+2     :     0.005905
      f-2     :     0.014101
      f+3     :     0.009356
      f-3     :     0.018569
 13 H s       :     0.573092  s :     0.573092
      pz      :     0.172379  p :     0.407856
      px      :     0.142532
      py      :     0.092944
      dz2     :     0.027618  d :     0.101502
      dxz     :     0.025209
      dyz     :     0.019593
      dx2y2   :     0.016287
      dxy     :     0.012794
 14 O s       :     3.099891  s :     3.099891
      pz      :     1.236122  p :     4.178119
      px      :     1.416578
      py      :     1.525418
      dz2     :     0.106916  d :     0.327157
      dxz     :     0.075181
      dyz     :     0.043873
      dx2y2   :     0.045364
      dxy     :     0.055824
      f0      :     0.012180  f :     0.071576
      f+1     :     0.018296
      f-1     :     0.004670
      f+2     :     0.011783
      f-2     :     0.012825
      f+3     :     0.005078
      f-3     :     0.006744
 15 H s       :     0.590862  s :     0.590862
      pz      :     0.147679  p :     0.369629
      px      :     0.113799
      py      :     0.108151
      dz2     :     0.029981  d :     0.104759
      dxz     :     0.031089
      dyz     :     0.030153
      dx2y2   :     0.006314
      dxy     :     0.007221
 16 O s       :     3.199038  s :     3.199038
      pz      :     1.502056  p :     4.405467
      px      :     1.475379
      py      :     1.428032
      dz2     :     0.009633  d :     0.112945
      dxz     :     0.021336
      dyz     :     0.036485
      dx2y2   :     0.030099
      dxy     :     0.015392
      f0      :     0.002227  f :     0.020349
      f+1     :     0.001412
      f-1     :     0.001862
      f+2     :     0.005097
      f-2     :     0.002929
      f+3     :     0.003121
      f-3     :     0.003702
 17 H s       :     0.598724  s :     0.598724
      pz      :     0.112829  p :     0.430997
      px      :     0.219937
      py      :     0.098232
      dz2     :     0.013562  d :     0.095071
      dxz     :     0.025557
      dyz     :     0.005951
      dx2y2   :     0.026773
      dxy     :     0.023227
 18 H s       :     0.617160  s :     0.617160
      pz      :     0.137228  p :     0.393093
      px      :     0.107050
      py      :     0.148815
      dz2     :     0.023520  d :     0.097876
      dxz     :     0.014225
      dyz     :     0.022109
      dx2y2   :     0.017236
      dxy     :     0.020785
 19 O s       :     3.192531  s :     3.192531
      pz      :     1.367152  p :     4.449339
      px      :     1.517647
      py      :     1.564540
      dz2     :     0.025467  d :     0.099092
      dxz     :     0.017602
      dyz     :     0.030805
      dx2y2   :     0.005413
      dxy     :     0.019805
      f0      :     0.004055  f :     0.019195
      f+1     :     0.000760
      f-1     :     0.005340
      f+2     :     0.000956
      f-2     :     0.004823
      f+3     :     0.000853
      f-3     :     0.002409
 20 H s       :     0.604232  s :     0.604232
      pz      :     0.100401  p :     0.429171
      px      :     0.173515
      py      :     0.155254
      dz2     :     0.015896  d :     0.092615
      dxz     :     0.015551
      dyz     :     0.012851
      dx2y2   :     0.025927
      dxy     :     0.022390
 21 H s       :     0.623132  s :     0.623132
      pz      :     0.195080  p :     0.438280
      px      :     0.107647
      py      :     0.135553
      dz2     :     0.031806  d :     0.103733
      dxz     :     0.029083
      dyz     :     0.032214
      dx2y2   :     0.005476
      dxy     :     0.005154
 22 O s       :     3.189716  s :     3.189716
      pz      :     1.423594  p :     4.435741
      px      :     1.470752
      py      :     1.541395
      dz2     :     0.019342  d :     0.113371
      dxz     :     0.036297
      dyz     :     0.023245
      dx2y2   :     0.026875
      dxy     :     0.007611
      f0      :     0.002339  f :     0.019731
      f+1     :     0.001216
      f-1     :     0.004554
      f+2     :     0.004292
      f-2     :     0.003254
      f+3     :     0.000897
      f-3     :     0.003179
 23 H s       :     0.590850  s :     0.590850
      pz      :     0.122091  p :     0.409442
      px      :     0.188976
      py      :     0.098375
      dz2     :     0.016113  d :     0.087251
      dxz     :     0.020343
      dyz     :     0.009904
      dx2y2   :     0.019968
      dxy     :     0.020923
 24 H s       :     0.624083  s :     0.624083
      pz      :     0.184001  p :     0.433956
      px      :     0.103476
      py      :     0.146479
      dz2     :     0.031251  d :     0.104626
      dxz     :     0.020213
      dyz     :     0.028126
      dx2y2   :     0.013276
      dxy     :     0.011759
 25 O s       :     3.215945  s :     3.215945
      pz      :     1.502262  p :     4.456324
      px      :     1.416955
      py      :     1.537107
      dz2     :     0.014065  d :     0.097739
      dxz     :     0.012315
      dyz     :     0.026468
      dx2y2   :     0.038040
      dxy     :     0.006850
      f0      :     0.001350  f :     0.019976
      f+1     :     0.001703
      f-1     :     0.004876
      f+2     :     0.003783
      f-2     :     0.001880
      f+3     :     0.002457
      f-3     :     0.003926
 26 H s       :     0.606380  s :     0.606380
      pz      :     0.178361  p :     0.444511
      px      :     0.086416
      py      :     0.179734
      dz2     :     0.028720  d :     0.096064
      dxz     :     0.015699
      dyz     :     0.025709
      dx2y2   :     0.014386
      dxy     :     0.011551
 27 H s       :     0.615770  s :     0.615770
      pz      :     0.099299  p :     0.383149
      px      :     0.181086
      py      :     0.102764
      dz2     :     0.012014  d :     0.091013
      dxz     :     0.024073
      dyz     :     0.004188
      dx2y2   :     0.023083
      dxy     :     0.027655
 28 O s       :     3.165509  s :     3.165509
      pz      :     1.573687  p :     4.435862
      px      :     1.505802
      py      :     1.356373
      dz2     :     0.010174  d :     0.101072
      dxz     :     0.013329
      dyz     :     0.023990
      dx2y2   :     0.010011
      dxy     :     0.043569
      f0      :     0.001393  f :     0.018281
      f+1     :     0.001740
      f-1     :     0.002283
      f+2     :     0.001722
      f-2     :     0.003883
      f+3     :     0.003240
      f-3     :     0.004019
 29 H s       :     0.593874  s :     0.593874
      pz      :     0.112282  p :     0.458313
      px      :     0.194027
      py      :     0.152004
      dz2     :     0.009440  d :     0.095186
      dxz     :     0.018022
      dyz     :     0.014939
      dx2y2   :     0.028751
      dxy     :     0.024033
 30 H s       :     0.639270  s :     0.639270
      pz      :     0.161968  p :     0.447908
      px      :     0.129672
      py      :     0.156268
      dz2     :     0.026636  d :     0.111321
      dxz     :     0.014151
      dyz     :     0.024777
      dx2y2   :     0.019944
      dxy     :     0.025813
 31 O s       :     3.270429  s :     3.270429
      pz      :     1.493941  p :     4.582843
      px      :     1.727254
      py      :     1.361648
      dz2     :     0.021685  d :     0.063117
      dxz     :     0.001637
      dyz     :     0.014993
      dx2y2   :     0.022875
      dxy     :     0.001927
      f0      :     0.004854  f :     0.017050
      f+1     :     0.000458
      f-1     :     0.005872
      f+2     :     0.001661
      f-2     :     0.000279
      f+3     :     0.000918
      f-3     :     0.003006
 32 H s       :     0.597967  s :     0.597967
      pz      :     0.088117  p :     0.399654
      px      :     0.100481
      py      :     0.211056
      dz2     :     0.007364  d :     0.084762
      dxz     :     0.001018
      dyz     :     0.026594
      dx2y2   :     0.021484
      dxy     :     0.028302
 33 H s       :     0.602071  s :     0.602071
      pz      :     0.170228  p :     0.353375
      px      :     0.103730
      py      :     0.079417
      dz2     :     0.033315  d :     0.090318
      dxz     :     0.027141
      dyz     :     0.021595
      dx2y2   :     0.003946
      dxy     :     0.004320
 34 O s       :     3.214615  s :     3.214615
      pz      :     1.556507  p :     4.461224
      px      :     1.400055
      py      :     1.504663
      dz2     :     0.021667  d :     0.118519
      dxz     :     0.030217
      dyz     :     0.017755
      dx2y2   :     0.016382
      dxy     :     0.032497
      f0      :     0.002624  f :     0.020508
      f+1     :     0.002472
      f-1     :     0.001092
      f+2     :     0.000601
      f-2     :     0.005145
      f+3     :     0.003737
      f-3     :     0.004836
 35 H s       :     0.589384  s :     0.589384
      pz      :     0.095973  p :     0.329043
      px      :     0.121154
      py      :     0.111916
      dz2     :     0.014132  d :     0.086519
      dxz     :     0.017827
      dyz     :     0.011767
      dx2y2   :     0.019583
      dxy     :     0.023210
 36 H s       :     0.601289  s :     0.601289
      pz      :     0.149322  p :     0.449787
      px      :     0.139195
      py      :     0.161270
      dz2     :     0.018926  d :     0.097703
      dxz     :     0.015225
      dyz     :     0.019568
      dx2y2   :     0.022394
      dxy     :     0.021591
 37 O s       :     3.212447  s :     3.212447
      pz      :     1.631075  p :     4.454430
      px      :     1.305904
      py      :     1.517451
      dz2     :     0.013755  d :     0.106167
      dxz     :     0.020706
      dyz     :     0.014275
      dx2y2   :     0.010966
      dxy     :     0.046466
      f0      :     0.001572  f :     0.020736
      f+1     :     0.003371
      f-1     :     0.001609
      f+2     :     0.000553
      f-2     :     0.002625
      f+3     :     0.003980
      f-3     :     0.007026
 38 H s       :     0.602577  s :     0.602577
      pz      :     0.096420  p :     0.351153
      px      :     0.118515
      py      :     0.136217
      dz2     :     0.008692  d :     0.085133
      dxz     :     0.015022
      dyz     :     0.013832
      dx2y2   :     0.023419
      dxy     :     0.024167
 39 H s       :     0.607847  s :     0.607847
      pz      :     0.117166  p :     0.393937
      px      :     0.139223
      py      :     0.137547
      dz2     :     0.011577  d :     0.100568
      dxz     :     0.023873
      dyz     :     0.011462
      dx2y2   :     0.024974
      dxy     :     0.028682
 40 O s       :     3.176474  s :     3.176474
      pz      :     1.457841  p :     4.366921
      px      :     1.403900
      py      :     1.505180
      dz2     :     0.010822  d :     0.099827
      dxz     :     0.031482
      dyz     :     0.026910
      dx2y2   :     0.028136
      dxy     :     0.002477
      f0      :     0.001797  f :     0.021864
      f+1     :     0.002977
      f-1     :     0.002361
      f+2     :     0.008022
      f-2     :     0.000782
      f+3     :     0.004204
      f-3     :     0.001720
 41 H s       :     0.626615  s :     0.626615
      pz      :     0.100963  p :     0.370263
      px      :     0.170527
      py      :     0.098772
      dz2     :     0.014977  d :     0.100544
      dxz     :     0.027956
      dyz     :     0.004591
      dx2y2   :     0.025209
      dxy     :     0.027811
 42 H s       :     0.621189  s :     0.621189
      pz      :     0.132030  p :     0.374575
      px      :     0.090140
      py      :     0.152405
      dz2     :     0.026690  d :     0.101304
      dxz     :     0.013503
      dyz     :     0.025347
      dx2y2   :     0.018113
      dxy     :     0.017651
 43 O s       :     3.178722  s :     3.178722
      pz      :     1.374709  p :     4.419681
      px      :     1.425393
      py      :     1.619580
      dz2     :     0.051073  d :     0.092557
      dxz     :     0.007006
      dyz     :     0.010271
      dx2y2   :     0.016008
      dxy     :     0.008200
      f0      :     0.007490  f :     0.019656
      f+1     :     0.004268
      f-1     :     0.002758
      f+2     :     0.000435
      f-2     :     0.000125
      f+3     :     0.001963
      f-3     :     0.002618
 44 H s       :     0.620732  s :     0.620732
      pz      :     0.179413  p :     0.389847
      px      :     0.093019
      py      :     0.117415
      dz2     :     0.035897  d :     0.104075
      dxz     :     0.030034
      dyz     :     0.035861
      dx2y2   :     0.001218
      dxy     :     0.001065
 45 H s       :     0.611836  s :     0.611836
      pz      :     0.087843  p :     0.395706
      px      :     0.187442
      py      :     0.120420
      dz2     :     0.009128  d :     0.102177
      dxz     :     0.027354
      dyz     :     0.003159
      dx2y2   :     0.029615
      dxy     :     0.032920
 46 O s       :     3.216848  s :     3.216848
      pz      :     1.651099  p :     4.495853
      px      :     1.535285
      py      :     1.309469
      dz2     :     0.007212  d :     0.068621
      dxz     :     0.006791
      dyz     :     0.011461
      dx2y2   :     0.009682
      dxy     :     0.033475
      f0      :     0.001799  f :     0.018185
      f+1     :     0.001141
      f-1     :     0.000518
      f+2     :     0.001521
      f-2     :     0.004053
      f+3     :     0.004994
      f-3     :     0.004157
 47 H s       :     0.619736  s :     0.619736
      pz      :     0.111811  p :     0.347291
      px      :     0.142239
      py      :     0.093241
      dz2     :     0.011316  d :     0.090272
      dxz     :     0.017584
      dyz     :     0.014109
      dx2y2   :     0.026307
      dxy     :     0.020956
 48 H s       :     0.615224  s :     0.615224
      pz      :     0.137469  p :     0.440885
      px      :     0.143497
      py      :     0.159919
      dz2     :     0.013481  d :     0.107484
      dxz     :     0.008407
      dyz     :     0.030157
      dx2y2   :     0.024390
      dxy     :     0.031051
 49 O s       :     3.177575  s :     3.177575
      pz      :     1.565934  p :     4.426264
      px      :     1.379450
      py      :     1.480881
      dz2     :     0.032148  d :     0.101159
      dxz     :     0.009179
      dyz     :     0.009102
      dx2y2   :     0.030919
      dxy     :     0.019810
      f0      :     0.003664  f :     0.019541
      f+1     :     0.001186
      f-1     :     0.002340
      f+2     :     0.002145
      f-2     :     0.000718
      f+3     :     0.005990
      f-3     :     0.003497
 50 H s       :     0.610998  s :     0.610998
      pz      :     0.109645  p :     0.448990
      px      :     0.107847
      py      :     0.231499
      dz2     :     0.009909  d :     0.100258
      dxz     :     0.006267
      dyz     :     0.028759
      dx2y2   :     0.030962
      dxy     :     0.024361
 51 H s       :     0.625219  s :     0.625219
      pz      :     0.120182  p :     0.404734
      px      :     0.183956
      py      :     0.100597
      dz2     :     0.014622  d :     0.100324
      dxz     :     0.030692
      dyz     :     0.004589
      dx2y2   :     0.021811
      dxy     :     0.028611
 52 O s       :     3.197897  s :     3.197897
      pz      :     1.380823  p :     4.436822
      px      :     1.452469
      py      :     1.603530
      dz2     :     0.040011  d :     0.084468
      dxz     :     0.012698
      dyz     :     0.005560
      dx2y2   :     0.014269
      dxy     :     0.011931
      f0      :     0.006277  f :     0.018823
      f+1     :     0.004632
      f-1     :     0.001290
      f+2     :     0.001234
      f-2     :     0.000985
      f+3     :     0.001079
      f-3     :     0.003326
 53 H s       :     0.607875  s :     0.607875
      pz      :     0.251959  p :     0.482659
      px      :     0.110437
      py      :     0.120263
      dz2     :     0.032148  d :     0.103455
      dxz     :     0.033597
      dyz     :     0.034322
      dx2y2   :     0.001346
      dxy     :     0.002043
 54 H s       :     0.627942  s :     0.627942
      pz      :     0.090087  p :     0.381700
      px      :     0.166865
      py      :     0.124748
      dz2     :     0.014088  d :     0.099893
      dxz     :     0.021873
      dyz     :     0.006572
      dx2y2   :     0.029226
      dxy     :     0.028134
 55 O s       :     3.210807  s :     3.210807
      pz      :     1.365955  p :     4.511175
      px      :     1.549512
      py      :     1.595708
      dz2     :     0.011183  d :     0.063245
      dxz     :     0.028340
      dyz     :     0.011027
      dx2y2   :     0.001500
      dxy     :     0.011195
      f0      :     0.002356  f :     0.015673
      f+1     :     0.004052
      f-1     :     0.001062
      f+2     :     0.002065
      f-2     :     0.003996
      f+3     :     0.000531
      f-3     :     0.001610
 56 H s       :     0.632882  s :     0.632882
      pz      :     0.149618  p :     0.386749
      px      :     0.124938
      py      :     0.112193
      dz2     :     0.029237  d :     0.098288
      dxz     :     0.027291
      dyz     :     0.024323
      dx2y2   :     0.007875
      dxy     :     0.009562
 57 H s       :     0.630135  s :     0.630135
      pz      :     0.102609  p :     0.373610
      px      :     0.148493
      py      :     0.122507
      dz2     :     0.020916  d :     0.096842
      dxz     :     0.021328
      dyz     :     0.014145
      dx2y2   :     0.020487
      dxy     :     0.019965
 58 O s       :     3.180865  s :     3.180865
      pz      :     1.375794  p :     4.459683
      px      :     1.584222
      py      :     1.499667
      dz2     :     0.024894  d :     0.099041
      dxz     :     0.018388
      dyz     :     0.023428
      dx2y2   :     0.007616
      dxy     :     0.024715
      f0      :     0.003425  f :     0.018987
      f+1     :     0.001367
      f-1     :     0.005071
      f+2     :     0.001914
      f-2     :     0.002980
      f+3     :     0.003763
      f-3     :     0.000467
 59 H s       :     0.612064  s :     0.612064
      pz      :     0.120794  p :     0.445200
      px      :     0.146282
      py      :     0.178123
      dz2     :     0.019123  d :     0.101830
      dxz     :     0.012604
      dyz     :     0.020447
      dx2y2   :     0.026607
      dxy     :     0.023050
 60 H s       :     0.615581  s :     0.615581
      pz      :     0.180312  p :     0.404352
      px      :     0.111206
      py      :     0.112834
      dz2     :     0.029965  d :     0.095687
      dxz     :     0.026444
      dyz     :     0.028120
      dx2y2   :     0.004869
      dxy     :     0.006289
 61 O s       :     3.207445  s :     3.207445
      pz      :     1.361619  p :     4.500346
      px      :     1.615200
      py      :     1.523527
      dz2     :     0.008921  d :     0.069055
      dxz     :     0.017383
      dyz     :     0.030120
      dx2y2   :     0.010577
      dxy     :     0.002053
      f0      :     0.001909  f :     0.017131
      f+1     :     0.003122
      f-1     :     0.002769
      f+2     :     0.004203
      f-2     :     0.003165
      f+3     :     0.000441
      f-3     :     0.001522
 62 H s       :     0.611307  s :     0.611307
      pz      :     0.124976  p :     0.401528
      px      :     0.104565
      py      :     0.171987
      dz2     :     0.020505  d :     0.092352
      dxz     :     0.014044
      dyz     :     0.022084
      dx2y2   :     0.017395
      dxy     :     0.018325
 63 H s       :     0.637259  s :     0.637259
      pz      :     0.140871  p :     0.402906
      px      :     0.145052
      py      :     0.116983
      dz2     :     0.030089  d :     0.107634
      dxz     :     0.027363
      dyz     :     0.026844
      dx2y2   :     0.012435
      dxy     :     0.010902
 64 O s       :     3.212210  s :     3.212210
      pz      :     1.565204  p :     4.542705
      px      :     1.680925
      py      :     1.296576
      dz2     :     0.004306  d :     0.067033
      dxz     :     0.002759
      dyz     :     0.037396
      dx2y2   :     0.018399
      dxy     :     0.004174
      f0      :     0.002238  f :     0.015367
      f+1     :     0.000031
      f-1     :     0.003935
      f+2     :     0.005191
      f-2     :     0.001242
      f+3     :     0.001812
      f-3     :     0.000918
 65 H s       :     0.610777  s :     0.610777
      pz      :     0.171376  p :     0.453953
      px      :     0.114293
      py      :     0.168285
      dz2     :     0.022179  d :     0.096979
      dxz     :     0.014707
      dyz     :     0.025872
      dx2y2   :     0.014172
      dxy     :     0.020050
 66 H s       :     0.613652  s :     0.613652
      pz      :     0.120503  p :     0.364832
      px      :     0.114517
      py      :     0.129811
      dz2     :     0.013743  d :     0.094680
      dxz     :     0.008736
      dyz     :     0.027541
      dx2y2   :     0.019749
      dxy     :     0.024910
 67 O s       :     3.181408  s :     3.181408
      pz      :     1.635658  p :     4.420402
      px      :     1.281701
      py      :     1.503043
      dz2     :     0.011518  d :     0.079825
      dxz     :     0.005514
      dyz     :     0.018090
      dx2y2   :     0.011410
      dxy     :     0.033293
      f0      :     0.001872  f :     0.018356
      f+1     :     0.001104
      f-1     :     0.001660
      f+2     :     0.001539
      f-2     :     0.002619
      f+3     :     0.002515
      f-3     :     0.007048
 68 H s       :     0.617822  s :     0.617822
      pz      :     0.112661  p :     0.366805
      px      :     0.118696
      py      :     0.135448
      dz2     :     0.009256  d :     0.097923
      dxz     :     0.022117
      dyz     :     0.012686
      dx2y2   :     0.027160
      dxy     :     0.026705
 69 H s       :     0.625443  s :     0.625443
      pz      :     0.125165  p :     0.391758
      px      :     0.128663
      py      :     0.137930
      dz2     :     0.012751  d :     0.106859
      dxz     :     0.025641
      dyz     :     0.012698
      dx2y2   :     0.027093
      dxy     :     0.028677
 70 O s       :     3.176762  s :     3.176762
      pz      :     1.438559  p :     4.440264
      px      :     1.368214
      py      :     1.633492
      dz2     :     0.022288  d :     0.088577
      dxz     :     0.026033
      dyz     :     0.005418
      dx2y2   :     0.023892
      dxy     :     0.010947
      f0      :     0.001860  f :     0.020660
      f+1     :     0.006167
      f-1     :     0.003075
      f+2     :     0.002040
      f-2     :     0.002099
      f+3     :     0.001873
      f-3     :     0.003546
 71 H s       :     0.602986  s :     0.602986
      pz      :     0.098139  p :     0.454244
      px      :     0.218551
      py      :     0.137555
      dz2     :     0.008762  d :     0.105184
      dxz     :     0.029856
      dyz     :     0.003529
      dx2y2   :     0.029548
      dxy     :     0.033489
 72 H s       :     0.605305  s :     0.605305
      pz      :     0.159235  p :     0.360604
      px      :     0.083787
      py      :     0.117582
      dz2     :     0.033727  d :     0.096858
      dxz     :     0.021187
      dyz     :     0.026728
      dx2y2   :     0.008008
      dxy     :     0.007209
 73 O s       :     3.163993  s :     3.163993
      pz      :     1.437950  p :     4.477636
      px      :     1.528366
      py      :     1.511321
      dz2     :     0.004825  d :     0.062841
      dxz     :     0.016860
      dyz     :     0.020645
      dx2y2   :     0.007581
      dxy     :     0.012930
      f0      :     0.002290  f :     0.014456
      f+1     :     0.000905
      f-1     :     0.002492
      f+2     :     0.002824
      f-2     :     0.002946
      f+3     :     0.000846
      f-3     :     0.002154
 74 H s       :     0.634837  s :     0.634837
      pz      :     0.108036  p :     0.375490
      px      :     0.157133
      py      :     0.110322
      dz2     :     0.020209  d :     0.100092
      dxz     :     0.022885
      dyz     :     0.011981
      dx2y2   :     0.023092
      dxy     :     0.021927
 75 H s       :     0.636448  s :     0.636448
      pz      :     0.157306  p :     0.435903
      px      :     0.118225
      py      :     0.160372
      dz2     :     0.033379  d :     0.109323
      dxz     :     0.021375
      dyz     :     0.023691
      dx2y2   :     0.014864
      dxy     :     0.016013
 76 O s       :     3.196614  s :     3.196614
      pz      :     1.493209  p :     4.527689
      px      :     1.652105
      py      :     1.382375
      dz2     :     0.020447  d :     0.069185
      dxz     :     0.003954
      dyz     :     0.015829
      dx2y2   :     0.022652
      dxy     :     0.006304
      f0      :     0.002085  f :     0.014984
      f+1     :     0.001980
      f-1     :     0.004907
      f+2     :     0.000739
      f-2     :     0.000709
      f+3     :     0.001468
      f-3     :     0.003097
 77 H s       :     0.622216  s :     0.622216
      pz      :     0.097599  p :     0.459304
      px      :     0.118430
      py      :     0.243276
      dz2     :     0.008098  d :     0.102611
      dxz     :     0.001159
      dyz     :     0.030648
      dx2y2   :     0.026681
      dxy     :     0.036026
 78 H s       :     0.624161  s :     0.624161
      pz      :     0.166273  p :     0.365607
      px      :     0.115192
      py      :     0.084143
      dz2     :     0.032685  d :     0.095325
      dxz     :     0.026165
      dyz     :     0.021184
      dx2y2   :     0.008239
      dxy     :     0.007053
 79 O s       :     3.165534  s :     3.165534
      pz      :     1.510461  p :     4.395348
      px      :     1.492282
      py      :     1.392604
      dz2     :     0.004355  d :     0.091043
      dxz     :     0.021570
      dyz     :     0.019035
      dx2y2   :     0.008193
      dxy     :     0.037889
      f0      :     0.002939  f :     0.019258
      f+1     :     0.000845
      f-1     :     0.001242
      f+2     :     0.000364
      f-2     :     0.007269
      f+3     :     0.003337
      f-3     :     0.003262
 80 H s       :     0.624831  s :     0.624831
      pz      :     0.121789  p :     0.360867
      px      :     0.132305
      py      :     0.106773
      dz2     :     0.022089  d :     0.096830
      dxz     :     0.019748
      dyz     :     0.015629
      dx2y2   :     0.019443
      dxy     :     0.019921
 81 H s       :     0.637181  s :     0.637181
      pz      :     0.119518  p :     0.401596
      px      :     0.143116
      py      :     0.138963
      dz2     :     0.018785  d :     0.109679
      dxz     :     0.016438
      dyz     :     0.020182
      dx2y2   :     0.027975
      dxy     :     0.026299
 82 O s       :     3.182027  s :     3.182027
      pz      :     1.521848  p :     4.509013
      px      :     1.491371
      py      :     1.495793
      dz2     :     0.014849  d :     0.069886
      dxz     :     0.008463
      dyz     :     0.020923
      dx2y2   :     0.007850
      dxy     :     0.017801
      f0      :     0.001680  f :     0.015748
      f+1     :     0.001679
      f-1     :     0.004717
      f+2     :     0.001807
      f-2     :     0.001944
      f+3     :     0.000664
      f-3     :     0.003258
 83 H s       :     0.621834  s :     0.621834
      pz      :     0.107686  p :     0.394560
      px      :     0.161838
      py      :     0.125036
      dz2     :     0.008817  d :     0.105814
      dxz     :     0.023190
      dyz     :     0.012511
      dx2y2   :     0.036435
      dxy     :     0.024861
 84 H s       :     0.625065  s :     0.625065
      pz      :     0.167833  p :     0.385138
      px      :     0.094308
      py      :     0.122997
      dz2     :     0.031851  d :     0.099885
      dxz     :     0.020434
      dyz     :     0.025511
      dx2y2   :     0.011782
      dxy     :     0.010307
 85 O s       :     3.179894  s :     3.179894
      pz      :     1.589269  p :     4.456267
      px      :     1.384179
      py      :     1.482819
      dz2     :     0.006534  d :     0.066707
      dxz     :     0.017383
      dyz     :     0.007301
      dx2y2   :     0.014441
      dxy     :     0.021048
      f0      :     0.001777  f :     0.018237
      f+1     :     0.001702
      f-1     :     0.001117
      f+2     :     0.002199
      f-2     :     0.002531
      f+3     :     0.005332
      f-3     :     0.003578
 86 H s       :     0.635181  s :     0.635181
      pz      :     0.119216  p :     0.402675
      px      :     0.106519
      py      :     0.176941
      dz2     :     0.012083  d :     0.108641
      dxz     :     0.009313
      dyz     :     0.028362
      dx2y2   :     0.033690
      dxy     :     0.025194
 87 H s       :     0.628331  s :     0.628331
      pz      :     0.151954  p :     0.447876
      px      :     0.169799
      py      :     0.126123
      dz2     :     0.021950  d :     0.108235
      dxz     :     0.025238
      dyz     :     0.011571
      dx2y2   :     0.021422
      dxy     :     0.028054
 88 O s       :     3.167116  s :     3.167116
      pz      :     1.431363  p :     4.392880
      px      :     1.585032
      py      :     1.376486
      dz2     :     0.032179  d :     0.096825
      dxz     :     0.019776
      dyz     :     0.016691
      dx2y2   :     0.020940
      dxy     :     0.007238
      f0      :     0.004378  f :     0.019913
      f+1     :     0.002425
      f-1     :     0.006183
      f+2     :     0.001817
      f-2     :     0.001131
      f+3     :     0.002099
      f-3     :     0.001880
 89 H s       :     0.619560  s :     0.619560
      pz      :     0.175210  p :     0.383975
      px      :     0.115883
      py      :     0.092882
      dz2     :     0.035982  d :     0.103881
      dxz     :     0.030041
      dyz     :     0.024616
      dx2y2   :     0.007053
      dxy     :     0.006188
 90 H s       :     0.612737  s :     0.612737
      pz      :     0.102988  p :     0.434818
      px      :     0.118394
      py      :     0.213435
      dz2     :     0.008115  d :     0.101396
      dxz     :     0.004227
      dyz     :     0.030162
      dx2y2   :     0.027249
      dxy     :     0.031643
 91 O s       :     3.144045  s :     3.144045
      pz      :     1.479887  p :     4.379594
      px      :     1.611970
      py      :     1.287736
      dz2     :     0.014854  d :     0.103817
      dxz     :     0.010786
      dyz     :     0.037352
      dx2y2   :     0.020288
      dxy     :     0.020537
      f0      :     0.002348  f :     0.019559
      f+1     :     0.000504
      f-1     :     0.005404
      f+2     :     0.002871
      f-2     :     0.002605
      f+3     :     0.002033
      f-3     :     0.003794
 92 H s       :     0.641446  s :     0.641446
      pz      :     0.115693  p :     0.404579
      px      :     0.125407
      py      :     0.163479
      dz2     :     0.009835  d :     0.111090
      dxz     :     0.003150
      dyz     :     0.035360
      dx2y2   :     0.024195
      dxy     :     0.038549
 93 H s       :     0.626706  s :     0.626706
      pz      :     0.154878  p :     0.367319
      px      :     0.113804
      py      :     0.098637
      dz2     :     0.028750  d :     0.099131
      dxz     :     0.021542
      dyz     :     0.023146
      dx2y2   :     0.011614
      dxy     :     0.014079
 94 O s       :     3.209595  s :     3.209595
      pz      :     1.299292  p :     4.504313
      px      :     1.623765
      py      :     1.581256
      dz2     :     0.017516  d :     0.087933
      dxz     :     0.030562
      dyz     :     0.026284
      dx2y2   :     0.006835
      dxy     :     0.006736
      f0      :     0.001598  f :     0.017429
      f+1     :     0.004106
      f-1     :     0.004399
      f+2     :     0.001502
      f-2     :     0.004529
      f+3     :     0.000519
      f-3     :     0.000776
 95 H s       :     0.596683  s :     0.596683
      pz      :     0.195037  p :     0.457848
      px      :     0.149842
      py      :     0.112969
      dz2     :     0.025473  d :     0.096086
      dxz     :     0.028851
      dyz     :     0.027233
      dx2y2   :     0.008292
      dxy     :     0.006238
 96 H s       :     0.622520  s :     0.622520
      pz      :     0.109258  p :     0.370973
      px      :     0.119006
      py      :     0.142710
      dz2     :     0.022958  d :     0.096644
      dxz     :     0.019672
      dyz     :     0.022763
      dx2y2   :     0.016256
      dxy     :     0.014995
 97 O s       :     3.174489  s :     3.174489
      pz      :     1.615344  p :     4.443831
      px      :     1.481529
      py      :     1.346957
      dz2     :     0.008906  d :     0.085710
      dxz     :     0.014547
      dyz     :     0.015224
      dx2y2   :     0.025651
      dxy     :     0.021383
      f0      :     0.001783  f :     0.017330
      f+1     :     0.000842
      f-1     :     0.001033
      f+2     :     0.003502
      f-2     :     0.003617
      f+3     :     0.000501
      f-3     :     0.006053
 98 H s       :     0.633269  s :     0.633269
      pz      :     0.115839  p :     0.367329
      px      :     0.089039
      py      :     0.162452
      dz2     :     0.011590  d :     0.097409
      dxz     :     0.002224
      dyz     :     0.032061
      dx2y2   :     0.024554
      dxy     :     0.026980
 99 H s       :     0.617801  s :     0.617801
      pz      :     0.127133  p :     0.426708
      px      :     0.187698
      py      :     0.111877
      dz2     :     0.013500  d :     0.098235
      dxz     :     0.024407
      dyz     :     0.010335
      dx2y2   :     0.029679
      dxy     :     0.020313
100 O s       :     3.158681  s :     3.158681
      pz      :     1.326836  p :     4.425815
      px      :     1.613449
      py      :     1.485530
      dz2     :     0.035241  d :     0.089972
      dxz     :     0.005969
      dyz     :     0.029566
      dx2y2   :     0.014839
      dxy     :     0.004358
      f0      :     0.006214  f :     0.016989
      f+1     :     0.001408
      f-1     :     0.002479
      f+2     :     0.002722
      f-2     :     0.001730
      f+3     :     0.001544
      f-3     :     0.000892
101 H s       :     0.611161  s :     0.611161
      pz      :     0.230307  p :     0.460976
      px      :     0.120044
      py      :     0.110625
      dz2     :     0.031377  d :     0.105411
      dxz     :     0.036813
      dyz     :     0.034775
      dx2y2   :     0.001349
      dxy     :     0.001097
102 H s       :     0.624922  s :     0.624922
      pz      :     0.093820  p :     0.389412
      px      :     0.125826
      py      :     0.169766
      dz2     :     0.020258  d :     0.104112
      dxz     :     0.010619
      dyz     :     0.022134
      dx2y2   :     0.024628
      dxy     :     0.026472
103 O s       :     3.265724  s :     3.265724
      pz      :     1.673366  p :     4.507876
      px      :     1.489754
      py      :     1.344756
      dz2     :     0.007421  d :     0.078297
      dxz     :     0.019700
      dyz     :     0.004628
      dx2y2   :     0.025570
      dxy     :     0.020977
      f0      :     0.001887  f :     0.019186
      f+1     :     0.000613
      f-1     :     0.002085
      f+2     :     0.001656
      f-2     :     0.002332
      f+3     :     0.004647
      f-3     :     0.005966
104 H s       :     0.615634  s :     0.615634
      pz      :     0.110048  p :     0.349911
      px      :     0.156773
      py      :     0.083090
      dz2     :     0.013059  d :     0.090004
      dxz     :     0.023432
      dyz     :     0.008339
      dx2y2   :     0.025496
      dxy     :     0.019678
105 H s       :     0.597099  s :     0.597099
      pz      :     0.088360  p :     0.313015
      px      :     0.085025
      py      :     0.139630
      dz2     :     0.008897  d :     0.077855
      dxz     :     0.003036
      dyz     :     0.022026
      dx2y2   :     0.019672
      dxy     :     0.024225
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 


                      *****************************
                      * 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      6.5460     6.0000    -0.5460     3.8297     3.8297    -0.0000
  1 H      0.7694     1.0000     0.2306     0.9401     0.9401    -0.0000
  2 H      0.7751     1.0000     0.2249     0.9442     0.9442    -0.0000
  3 C      6.1443     6.0000    -0.1443     3.4893     3.4893    -0.0000
  4 H      0.8447     1.0000     0.1553     1.0006     1.0006    -0.0000
  5 H      0.7912     1.0000     0.2088     0.9064     0.9064    -0.0000
  6 C      6.1861     6.0000    -0.1861     3.6885     3.6885    -0.0000
  7 H      0.8716     1.0000     0.1284     1.0076     1.0076    -0.0000
  8 H      0.8534     1.0000     0.1466     1.0225     1.0225     0.0000
  9 C      6.2471     6.0000    -0.2471     3.8691     3.8691    -0.0000
 10 H      0.7283     1.0000     0.2717     0.9059     0.9059    -0.0000
 11 H      0.8239     1.0000     0.1761     0.9743     0.9743     0.0000
 12 O      8.5205     8.0000    -0.5205     1.8432     1.8432    -0.0000
 13 H      0.8018     1.0000     0.1982     1.0111     1.0111    -0.0000
 14 O      8.4359     8.0000    -0.4359     1.9171     1.9171    -0.0000
 15 H      0.8158     1.0000     0.1842     1.0182     1.0182    -0.0000
 16 O      8.5186     8.0000    -0.5186     2.0143     2.0143     0.0000
 17 H      0.7419     1.0000     0.2581     0.9627     0.9627     0.0000
 18 H      0.7608     1.0000     0.2392     0.9827     0.9827     0.0000
 19 O      8.5210     8.0000    -0.5210     1.9247     1.9247    -0.0000
 20 H      0.6910     1.0000     0.3090     0.9251     0.9251     0.0000
 21 H      0.7770     1.0000     0.2230     0.9845     0.9845    -0.0000
 22 O      8.5798     8.0000    -0.5798     2.0221     2.0221    -0.0000
 23 H      0.6733     1.0000     0.3267     0.9320     0.9320    -0.0000
 24 H      0.7876     1.0000     0.2124     1.0374     1.0374    -0.0000
 25 O      8.5464     8.0000    -0.5464     1.9487     1.9487    -0.0000
 26 H      0.7141     1.0000     0.2859     0.9511     0.9511     0.0000
 27 H      0.7398     1.0000     0.2602     0.9553     0.9553    -0.0000
 28 O      8.5726     8.0000    -0.5726     2.1123     2.1123    -0.0000
 29 H      0.6722     1.0000     0.3278     0.9145     0.9145    -0.0000
 30 H      0.7798     1.0000     0.2202     0.9746     0.9746    -0.0000
 31 O      8.7127     8.0000    -0.7127     1.7780     1.7780     0.0000
 32 H      0.6505     1.0000     0.3495     0.9211     0.9211     0.0000
 33 H      0.6436     1.0000     0.3564     0.9103     0.9103    -0.0000
 34 O      8.7379     8.0000    -0.7379     1.8495     1.8495    -0.0000
 35 H      0.6065     1.0000     0.3935     0.8676     0.8676     0.0000
 36 H      0.6204     1.0000     0.3796     0.8702     0.8702    -0.0000
 37 O      8.5432     8.0000    -0.5432     1.9638     1.9638     0.0000
 38 H      0.7185     1.0000     0.2815     0.9870     0.9870     0.0000
 39 H      0.7558     1.0000     0.2442     0.9897     0.9897     0.0000
 40 O      8.3938     8.0000    -0.3938     2.0054     2.0054     0.0000
 41 H      0.7993     1.0000     0.2007     1.0019     1.0019     0.0000
 42 H      0.7447     1.0000     0.2553     0.9690     0.9690     0.0000
 43 O      8.5580     8.0000    -0.5580     1.9275     1.9275    -0.0000
 44 H      0.7099     1.0000     0.2901     0.9145     0.9145     0.0000
 45 H      0.6761     1.0000     0.3239     0.9345     0.9345    -0.0000
 46 O      8.5099     8.0000    -0.5099     1.9282     1.9282     0.0000
 47 H      0.7641     1.0000     0.2359     0.9877     0.9877    -0.0000
 48 H      0.7343     1.0000     0.2657     0.9896     0.9896     0.0000
 49 O      8.5317     8.0000    -0.5317     1.9200     1.9200    -0.0000
 50 H      0.7189     1.0000     0.2811     0.9643     0.9643     0.0000
 51 H      0.7467     1.0000     0.2533     0.9850     0.9850    -0.0000
 52 O      8.5064     8.0000    -0.5064     1.9079     1.9079    -0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0187 B(  0-C ,  2-H ) :   1.0168 B(  0-C ,  3-C ) :   0.7010 
B(  0-C , 14-O ) :   0.8681 B(  3-C ,  4-H ) :   0.9859 B(  3-C ,  5-H ) :   0.9414 
B(  3-C ,  6-C ) :   0.8087 B(  6-C ,  7-H ) :   1.0372 B(  6-C ,  8-H ) :   1.0664 
B(  6-C ,  9-C ) :   0.7887 B(  9-C , 10-H ) :   0.9581 B(  9-C , 11-H ) :   0.9843 
B(  9-C , 12-O ) :   0.8492 B( 12-O , 13-H ) :   0.9615 B( 14-O , 15-H ) :   0.9870 
B( 16-O , 17-H ) :   0.9458 B( 16-O , 18-H ) :   0.9593 B( 19-O , 20-H ) :   0.9110 
B( 19-O , 21-H ) :   0.9337 B( 22-O , 23-H ) :   0.8912 B( 22-O , 24-H ) :   0.9445 
B( 25-O , 26-H ) :   0.9109 B( 25-O , 27-H ) :   0.9289 B( 28-O , 29-H ) :   0.9056 
B( 28-O , 30-H ) :   0.9778 B( 31-O , 32-H ) :   0.8572 B( 31-O , 33-H ) :   0.9001 
B( 34-O , 35-H ) :   0.8613 B( 34-O , 36-H ) :   0.7863 B( 37-O , 38-H ) :   0.9254 
B( 37-O , 39-H ) :   0.9521 B( 40-O , 41-H ) :   0.9818 B( 40-O , 42-H ) :   0.9539 
B( 43-O , 44-H ) :   0.9086 B( 43-O , 45-H ) :   0.9303 B( 46-O , 47-H ) :   0.9682 
B( 46-O , 48-H ) :   0.9348 B( 49-O , 50-H ) :   0.9140 B( 49-O , 51-H ) :   0.9437 
B( 52-O , 53-H ) :   0.9159 B( 52-O , 54-H ) :   0.9569 B( 55-O , 56-H ) :   0.9437 
B( 55-O , 57-H ) :   0.9404 B( 58-O , 59-H ) :   0.9192 B( 58-O , 60-H ) :   0.9198 
B( 61-O , 62-H ) :   0.8477 B( 61-O , 63-H ) :   0.9894 B( 64-O , 65-H ) :   0.9033 
B( 64-O , 66-H ) :   0.8974 B( 67-O , 68-H ) :   0.9520 B( 67-O , 69-H ) :   0.9798 
B( 70-O , 71-H ) :   0.8498 B( 70-O , 72-H ) :   0.9526 B( 73-O , 74-H ) :   0.9816 
B( 73-O , 75-H ) :   0.9060 B( 76-O , 77-H ) :   0.8920 B( 76-O , 78-H ) :   0.9123 
B( 79-O , 80-H ) :   0.9715 B( 79-O , 81-H ) :   0.9814 B( 82-O , 83-H ) :   0.9167 
B( 82-O , 84-H ) :   0.9540 B( 85-O , 86-H ) :   0.9541 B( 85-O , 87-H ) :   0.9510 
B( 88-O , 89-H ) :   0.9496 B( 88-O , 90-H ) :   0.9106 B( 91-O , 92-H ) :   0.9800 
B( 91-O , 93-H ) :   0.9776 B( 94-O , 95-H ) :   0.8832 B( 94-O , 96-H ) :   0.8729 
B( 97-O , 98-H ) :   0.9538 B( 97-O , 99-H ) :   0.8896 B(100-O ,101-H ) :   0.9257 
B(100-O ,102-H ) :   0.9584 B(103-O ,104-H ) :   0.9189 B(103-O ,105-H ) :   0.8693 


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

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

Total SCF time: 0 days 0 hours 10 min 22 sec 

Total time                  ....     622.041 sec
Sum of individual times     ....     604.131 sec  ( 97.1%)

Fock matrix formation       ....     535.236 sec  ( 86.0%)
  Split-RI-J                ....      44.504 sec  (  8.3% of F)
  Chain of spheres X        ....     451.742 sec  ( 84.4% of F)
  XC integration            ....      30.760 sec  (  5.7% of F)
    Basis function eval.    ....       5.954 sec  ( 19.4% of XC)
    Density eval.           ....      12.624 sec  ( 41.0% of XC)
    XC-Functional eval.     ....       0.290 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.189 sec  ( 26.6% of XC)
Diagonalization             ....      11.018 sec  (  1.8%)
Density matrix formation    ....       2.016 sec  (  0.3%)
Population analysis         ....       3.522 sec  (  0.6%)
Initial guess               ....       6.077 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.009 sec  (  1.9%)
SOSCF solution              ....      11.485 sec  (  1.8%)
Grid generation             ....      22.768 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 1090.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2764.551353810283
-------------------------   --------------------



           ************************************************************
           *        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                  ...  610
Basis set dimensions             ... 2636
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 ( 24.9 sec)
RI-J gradient            (SHARK) ... done ( 10.5 sec)
COSX-gradient                    ... done (121.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1512 FIXED CARTESIAN COORDINATES
   1   C   :    0.024147209    0.040891105    0.013997452
   2   H   :   -0.017996496   -0.031274183   -0.009341767
   3   H   :    0.004619709   -0.009297176    0.008630708
   4   C   :    0.002613202    0.007690351   -0.028645346
   5   H   :   -0.004540135    0.016272810    0.004033628
   6   H   :    0.008845270    0.005664430    0.007312267
   7   C   :   -0.011152927   -0.047621358   -0.008861312
   8   H   :   -0.010355064   -0.004485910    0.013023491
   9   H   :   -0.017231512    0.021603960   -0.003687656
  10   C   :    0.033669079    0.015780763   -0.031895747
  11   H   :    0.004320230   -0.002934293    0.002558697
  12   H   :   -0.014261719   -0.000132830    0.010836904
  13   O   :   -0.015832477   -0.006031409    0.043848178
  14   H   :    0.007886095   -0.004652372   -0.017681218
  15   O   :    0.013173675    0.000938529    0.012470069
  16   H   :   -0.007828864   -0.005683306   -0.019962995
  17   O   :   -0.016498663   -0.002400003    0.002215357
  18   H   :    0.003627449   -0.000973427    0.008312492
  19   H   :    0.006605560   -0.000773450   -0.005440001
  20   O   :    0.013458911   -0.009332176    0.019880193
  21   H   :   -0.004430686    0.013843916   -0.002413055
  22   H   :   -0.006381438    0.000956478   -0.017622940
  23   O   :   -0.025524879    0.001997795   -0.028877427
  24   H   :    0.021279599    0.009454491    0.014546158
  25   H   :    0.001275094   -0.006485792    0.007890573
  26   O   :   -0.029999056    0.010761571    0.012131529
  27   H   :    0.003841336   -0.001829138   -0.003217898
  28   H   :    0.021878432   -0.009220802   -0.002687072
  29   O   :   -0.015249785    0.038263781    0.023462563
  30   H   :   -0.006517856   -0.006035795    0.002727621
  31   H   :    0.015578070   -0.032222475   -0.028891616
  32   O   :    0.005917349    0.022785372    0.034437894
  33   H   :    0.000774005   -0.034870791   -0.016110177
  34   H   :   -0.005334205   -0.000542890   -0.007326592
  35   O   :    0.032298509    0.016638313   -0.001761320
  36   H   :   -0.010718561   -0.013924413    0.013268240
  37   H   :   -0.003609337   -0.003919791    0.000902222
  38   O   :    0.033386612    0.020319985    0.011160321
  39   H   :   -0.028891634   -0.022247852   -0.002723462
  40   H   :    0.001019821    0.005628259   -0.006198833
  41   O   :   -0.001524743    0.002828938    0.007738090
  42   H   :   -0.005635493    0.004221059   -0.001368714
  43   H   :    0.004869099   -0.014518833    0.003739734
  44   O   :    0.002308526   -0.006843210    0.004882348
  45   H   :    0.010599160    0.012815910   -0.023074372
  46   H   :   -0.013353342   -0.010542665    0.005651018
  47   O   :    0.006195650    0.050580015   -0.005122587
  48   H   :   -0.021511073   -0.010393235    0.012141684
  49   H   :    0.009178770   -0.030878862   -0.011445247
  50   O   :   -0.005082999   -0.017494489    0.001384642
  51   H   :   -0.008580804    0.012893267    0.002868283
  52   H   :    0.011578698   -0.000668207    0.003347379
  53   O   :   -0.010711779   -0.008817980   -0.013663060
  54   H   :    0.010074375    0.007204282    0.022273382
  55   H   :   -0.001313093   -0.003099670   -0.017780317
  56   O   :   -0.010430367    0.006748678    0.004670367
  57   H   :    0.007841874    0.009053220    0.003545430
  58   H   :    0.007019870   -0.001736106   -0.008820969
  59   O   :   -0.020928144   -0.016791765   -0.013903106
  60   H   :    0.011623799    0.010862239    0.015028745
  61   H   :    0.000680779    0.000847149    0.001472541
  62   O   :    0.018870011   -0.012420089   -0.044578770
  63   H   :    0.007125218    0.011809199    0.010213495
  64   H   :   -0.016802883   -0.001861202    0.028837018
  65   O   :    0.002257679    0.017458157   -0.012256637
  66   H   :    0.005229293   -0.000512575   -0.000988245
  67   H   :    0.000797685    0.001242581    0.002564915
  68   O   :   -0.025936039   -0.016993412   -0.008783738
  69   H   :   -0.005190727    0.004409826   -0.003012030
  70   H   :    0.030013215    0.017745920    0.004554532
  71   O   :    0.016163805   -0.016373734   -0.013349193
  72   H   :   -0.029364761    0.010441894    0.009172064
  73   H   :    0.007608539   -0.000072643   -0.003628130
  74   O   :    0.039792458    0.022828097   -0.024151902
  75   H   :   -0.006054330   -0.001443651    0.009870330
  76   H   :   -0.024594700   -0.021068089    0.020864022
  77   O   :   -0.011811920   -0.029423302   -0.002836198
  78   H   :    0.008732804    0.017998122    0.004231826
  79   H   :   -0.002494160    0.004556951   -0.003701712
  80   O   :   -0.017806763    0.026328591    0.019561371
  81   H   :   -0.006592199    0.000310628   -0.005206721
  82   H   :    0.020396995   -0.027395108   -0.017862410
  83   O   :   -0.027888914    0.014480092    0.017240912
  84   H   :    0.032113530   -0.020217135   -0.004455978
  85   H   :    0.004412992    0.000509032   -0.002506444
  86   O   :    0.005797173    0.030779086   -0.016184454
  87   H   :    0.023105670   -0.024535525   -0.015487860
  88   H   :   -0.031375415   -0.004334660    0.021712370
  89   O   :    0.000207658    0.004623699    0.012736420
  90   H   :   -0.008026499    0.013314030   -0.020753460
  91   H   :    0.001439278   -0.018837665   -0.000341315
  92   O   :    0.003232381   -0.043828873   -0.021094792
  93   H   :   -0.003785551    0.036780266    0.021170189
  94   H   :    0.002893527    0.011103434    0.004719567
  95   O   :   -0.010657788    0.000646085   -0.009869516
  96   H   :    0.000094132    0.002893732   -0.011075340
  97   H   :   -0.001394650   -0.004634109    0.002819742
  98   O   :   -0.014943058    0.004023504   -0.013730167
  99   H   :    0.011303489   -0.009714223    0.005104704
 100   H   :    0.000649669    0.004001232    0.007660720
 101   O   :   -0.015310464    0.022116167    0.022572177
 102   H   :    0.008262296   -0.006687381   -0.024435188
 103   H   :    0.007115425   -0.023657138    0.012371407
 104   O   :   -0.040085779    0.049463073    0.011189956
 105   H   :    0.018621082    0.004296959   -0.009809430
 106   H   :    0.015107387   -0.041462724   -0.005351614
 107   Q   :    0.071173736    0.024373615    0.275231834
 108   Q   :    0.029860058   -0.207999440   -0.165868621
 109   Q   :   -0.100587796    0.177642262   -0.098712493
 110   Q   :    0.088894884    0.014309093   -0.266831589
 111   Q   :    0.143531972    0.007255244    0.227871695
 112   Q   :   -0.248658188   -0.006873050    0.042296108
 113   Q   :    0.255552543    0.047556821   -0.012020458
 114   Q   :   -0.141940956   -0.159182979   -0.157905686
 115   Q   :   -0.100157475    0.113140458    0.166792797
 116   Q   :    0.010925631   -0.313705816   -0.105134242
 117   Q   :   -0.299618412    0.127596659    0.032560261
 118   Q   :    0.285566958    0.185099337    0.060521284
 119   Q   :    0.132614217   -0.078240520   -0.225607857
 120   Q   :   -0.222407845    0.165246933   -0.000559256
 121   Q   :    0.095562714   -0.089153465    0.225137277
 122   Q   :   -0.284453894   -0.094631790    0.088960774
 123   Q   :    0.088949151    0.292717066    0.039522833
 124   Q   :    0.188879500   -0.200307603   -0.126404643
 125   Q   :   -0.199404398    0.097484403   -0.189333790
 126   Q   :    0.002567959   -0.258483334    0.102898551
 127   Q   :    0.194454821    0.158585606    0.096274994
 128   Q   :    0.121728207   -0.229107325   -0.130158980
 129   Q   :    0.155517298    0.233228355    0.128043332
 130   Q   :   -0.262620978   -0.001259505    0.000138156
 131   Q   :   -0.105842065   -0.112613235   -0.257627962
 132   Q   :    0.271778834    0.083861613    0.029434521
 133   Q   :   -0.160180585    0.029408456    0.220402175
 134   Q   :    0.096194190    0.048819961    0.286335682
 135   Q   :   -0.146668551   -0.232746740   -0.072632600
 136   Q   :    0.045460853    0.183033024   -0.209572875
 137   Q   :    0.203104614   -0.164127532   -0.029393107
 138   Q   :   -0.051426929    0.167707788    0.187196871
 139   Q   :   -0.143474040   -0.007725069   -0.153735853
 140   Q   :   -0.164465811   -0.021385680   -0.180214670
 141   Q   :    0.276683614   -0.103455525    0.029950100
 142   Q   :   -0.100469396    0.124855387    0.156817583
 143   Q   :   -0.292698029    0.040821682   -0.067144102
 144   Q   :    0.162536323    0.143339390    0.140168816
 145   Q   :    0.106210628   -0.187309037   -0.077830072
 146   Q   :   -0.023964556    0.132037715   -0.231938999
 147   Q   :    0.181680528   -0.103850885    0.157650313
 148   Q   :   -0.155396271   -0.021711875    0.078257092
 149   Q   :   -0.196683265    0.157417716    0.117009159
 150   Q   :    0.196486621   -0.111434913    0.096185339
 151   Q   :   -0.005838760   -0.048268639   -0.219660511
 152   Q   :    0.008993330   -0.076906929   -0.230610164
 153   Q   :   -0.072702888    0.281270818    0.070555477
 154   Q   :    0.064631845   -0.208657246    0.169965934
 155   Q   :    0.302389380    0.080240141    0.059789612
 156   Q   :   -0.044208992   -0.253532768   -0.046703736
 157   Q   :   -0.250641311    0.180702036   -0.011665509
 158   Q   :   -0.094403845    0.235616917   -0.093178257
 159   Q   :    0.255073741   -0.079249220    0.013120648
 160   Q   :   -0.162546677   -0.158701161    0.083428115
 161   Q   :   -0.085624010   -0.141089041   -0.236494144
 162   Q   :    0.231454317    0.175708093    0.020398146
 163   Q   :   -0.154046468   -0.037566690    0.226383887
 164   Q   :   -0.048123160    0.131701899   -0.210272870
 165   Q   :   -0.052324853    0.000393857    0.242778814
 166   Q   :    0.104555960   -0.140129795   -0.032973568
 167   Q   :    0.023475364    0.207369973   -0.189354019
 168   Q   :    0.178676426   -0.182998462    0.091678111
 169   Q   :   -0.201311618   -0.020005777    0.085528357
 170   Q   :   -0.028376651    0.236021814    0.151123114
 171   Q   :   -0.003184806    0.007517811   -0.313702655
 172   Q   :    0.041467422   -0.239637376    0.147176471
 173   Q   :   -0.228384221    0.150668832   -0.069793274
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 453   Q   :    0.181622893    0.194740488    0.112150343
 454   Q   :   -0.266622451    0.008962540    0.125875139
 455   Q   :   -0.060598786   -0.216793429    0.126500174
 456   Q   :    0.241364935    0.047050131   -0.147701736
 457   Q   :   -0.174459320    0.180123917    0.019195268
 458   Q   :    0.092911309    0.215770342   -0.106186642
 459   Q   :   -0.030796226   -0.046372963    0.266404919
 460   Q   :   -0.073067183   -0.178938788   -0.153269418
 461   Q   :    0.056984341    0.170149506   -0.161344390
 462   Q   :    0.091011810   -0.263386638    0.042996505
 463   Q   :   -0.147973504    0.082572571    0.121128717
 464   Q   :    0.288284146    0.024963270    0.060506354
 465   Q   :   -0.143899729    0.116107820   -0.201523640
 466   Q   :   -0.140573711   -0.135158463    0.138574330
 467   Q   :    0.241174950   -0.093883546   -0.068954199
 468   Q   :   -0.077980513    0.020763058    0.282755159
 469   Q   :   -0.179221864    0.061657498   -0.217797203
 470   Q   :   -0.067262170    0.223360898   -0.141592137
 471   Q   :    0.212144334   -0.178695947   -0.085153300
 472   Q   :   -0.144290740   -0.061557791    0.224130471
 473   Q   :   -0.211394872   -0.186754666    0.012908951
 474   Q   :   -0.020533318    0.229134097    0.138271321
 475   Q   :    0.238025733   -0.037040465   -0.156106049
 476   Q   :    0.279051189    0.050642804    0.074179438
 477   Q   :   -0.112939664   -0.258484068   -0.087581664
 478   Q   :   -0.165185420    0.204228100    0.005007420
 479   Q   :   -0.162862635   -0.012073812   -0.225860355
 480   Q   :   -0.038548662    0.197142868    0.211855608
 481   Q   :    0.191990536   -0.184072828   -0.000625029
 482   Q   :    0.125149271    0.211359367   -0.179387289
 483   Q   :   -0.154501670   -0.193999784   -0.086627963
 484   Q   :    0.032655932   -0.014695691    0.267306131
 485   Q   :    0.243518558    0.042416200   -0.110864041
 486   Q   :   -0.217389133   -0.086569716   -0.133564309
 487   Q   :   -0.035686537    0.046045532    0.247818534
 488   Q   :   -0.162890723    0.249136126   -0.054078900
 489   Q   :    0.311954327    0.032997330    0.023894797
 490   Q   :   -0.147492892   -0.276582096    0.034179356
 491   Q   :    0.042081224    0.280658563   -0.030876977
 492   Q   :    0.206937598   -0.226671909    0.071299656
 493   Q   :   -0.252255949   -0.066533475   -0.034781183
 494   Q   :    0.066850668   -0.215128652   -0.135444847
 495   Q   :   -0.251114684    0.085806524    0.127391173
 496   Q   :    0.175214070    0.129944192    0.017475142
 497   Q   :    0.268827707    0.030144104    0.071338375
 498   Q   :   -0.116515905   -0.111731555   -0.233859379
 499   Q   :   -0.149669429    0.084368739    0.164374189
 500   Q   :    0.283235395    0.002704573   -0.051136078
 501   Q   :   -0.124663922    0.070709600    0.211368188
 502   Q   :   -0.146693516   -0.070834985   -0.155216056
 503   Q   :    0.193433726   -0.228303082    0.018243897
 504   Q   :    0.001670777    0.198806306    0.189374414
 505   Q   :   -0.197131058    0.023044348   -0.214259540
 506   Q   :   -0.073810515    0.160153548    0.177433615
 507   Q   :    0.253918579   -0.004137481   -0.150891041
 508   Q   :   -0.175047640   -0.171620487   -0.028402399
 509   Q   :   -0.033682589    0.207621087   -0.177847409
 510   Q   :   -0.092925724   -0.221854998   -0.013067445
 511   Q   :    0.142019589    0.021641898    0.190069766
 512   Q   :    0.154517558   -0.147050323   -0.120445357
 513   Q   :   -0.065036101    0.302349346   -0.075186686
 514   Q   :   -0.085301805   -0.146747913    0.193558454
 515   Q   :    0.263081512   -0.096564808    0.071010527
 516   Q   :   -0.077934396    0.284235069    0.045456682
 517   Q   :   -0.189591452   -0.185848309   -0.130817651
 518   Q   :   -0.036858731   -0.298683453    0.044748028
 519   Q   :   -0.032369631    0.104721507   -0.248461909
 520   Q   :    0.075718739    0.205320154    0.214832004
 521   Q   :   -0.263966761   -0.076859402    0.057946133
 522   Q   :    0.118230780    0.035322774   -0.278421294
 523   Q   :    0.144492300    0.044421034    0.218612047
 524   Q   :    0.022411240   -0.240123477    0.068134430
 525   Q   :   -0.188821676    0.168366094    0.055881374
 526   Q   :    0.173308630    0.061945158   -0.121834658
 527   Q   :   -0.212488396    0.092357334   -0.168640504
 528   Q   :    0.004984056   -0.135145121    0.249360077
 529   Q   :    0.200674997    0.041715610   -0.083022727
 530   Q   :    0.147332346   -0.012270373   -0.179368743
 531   Q   :   -0.070992944    0.250824293    0.146997459
 532   Q   :   -0.087153072   -0.227976124    0.040442064
 533   Q   :    0.001330982    0.125298302   -0.231857666
 534   Q   :    0.019196768    0.135352537    0.262962525
 535   Q   :   -0.023101657   -0.259774660   -0.028025891
 536   Q   :   -0.127776850   -0.169824592   -0.146215806
 537   Q   :   -0.081137565    0.175778234    0.194940986
 538   Q   :    0.214499273    0.001696521   -0.048815121
 539   Q   :   -0.165185275   -0.108934239   -0.184764729
 540   Q   :    0.216595868    0.218217023   -0.081281159
 541   Q   :   -0.058676914   -0.104885460    0.269136459
 542   Q   :   -0.018904828    0.077174167   -0.252868644
 543   Q   :    0.185174931    0.134574959    0.230384556
 544   Q   :   -0.161728707   -0.208478536    0.028886021
 545   Q   :    0.069222501    0.204341884    0.188585879
 546   Q   :   -0.066644724    0.028004292   -0.310176895
 547   Q   :   -0.006697298   -0.241009040    0.105759271
 548   Q   :    0.179484846    0.088389368    0.234729320
 549   Q   :   -0.288890016    0.082194686   -0.040660782
 550   Q   :    0.112473075   -0.171701025   -0.187231585
 551   Q   :   -0.194838196    0.036959995   -0.193169587
 552   Q   :   -0.004048478    0.034262430    0.258126014
 553   Q   :    0.191386713   -0.067308717   -0.063004975
 554   Q   :    0.057625219   -0.206650762   -0.129697948
 555   Q   :   -0.159194802    0.173749180   -0.061203624
 556   Q   :    0.091030355    0.031354835    0.196080074
 557   Q   :   -0.141948092   -0.034404878    0.250042519
 558   Q   :    0.209240063    0.181509926   -0.014811700
 559   Q   :   -0.062947027   -0.148705233   -0.238585582
 560   Q   :   -0.016231389   -0.196896124   -0.207536133
 561   Q   :   -0.209831783    0.127112711    0.134453204
 562   Q   :    0.225863183    0.059606797    0.073023032
 563   Q   :    0.205368526   -0.012172301   -0.171463595
 564   Q   :   -0.269961158    0.054960123   -0.027745405
 565   Q   :    0.060707769   -0.046735807    0.195559578
 566   Q   :    0.132829364   -0.261796197    0.045170639
 567   Q   :    0.122447855    0.228286033   -0.162831684
 568   Q   :   -0.246615818    0.031854414    0.101714092
 569   Q   :    0.045526626   -0.084919239   -0.247626191
 570   Q   :    0.129058892   -0.053800839    0.214413416
 571   Q   :   -0.168454808    0.137932953    0.015264037
 572   Q   :    0.115650342   -0.108249252    0.211482037
 573   Q   :    0.085395459   -0.056249627   -0.255736380
 574   Q   :   -0.211006623    0.165745048    0.031673522
 575   Q   :   -0.155786109   -0.121425598    0.240952485
 576   Q   :    0.065318524   -0.162042147   -0.227063682
 577   Q   :    0.087097265    0.280864640   -0.008169367
 578   Q   :   -0.222955804    0.155542421   -0.060738209
 579   Q   :    0.253580446    0.000052381   -0.139217391
 580   Q   :   -0.020793210   -0.155881951    0.208301105
 581   Q   :   -0.252414153   -0.003807976   -0.144559424
 582   Q   :    0.252357106   -0.093008189   -0.086953697
 583   Q   :   -0.007605074    0.089703381    0.228394223
 584   Q   :   -0.234289113    0.134036750    0.093185826
 585   Q   :    0.187821650    0.155546409   -0.219816074
 586   Q   :    0.047758604   -0.294991494    0.121321494
 587   Q   :    0.158300095   -0.021977728   -0.242454156
 588   Q   :   -0.239215794    0.173985365    0.001718563
 589   Q   :    0.084951278   -0.153662275    0.248589502
 590   Q   :   -0.163894297    0.164767207    0.117860033
 591   Q   :    0.164131449    0.058286068   -0.207253865
 592   Q   :    0.001101080   -0.229883191    0.079352843
 593   Q   :   -0.007213960   -0.123940074   -0.241642812
 594   Q   :    0.166984050   -0.043876082    0.192927573
 595   Q   :   -0.154583618    0.168569456    0.041902476
 596   Q   :   -0.258388777    0.165424643   -0.188255282
 597   Q   :    0.247710717    0.042403328   -0.078650781
 598   Q   :   -0.001694016   -0.217968723    0.262047783
 599   Q   :   -0.003184727   -0.251023544   -0.115242769
 600   Q   :   -0.033632320    0.105780288    0.258918868
 601   Q   :    0.033666633    0.154632706   -0.145568266
 602   Q   :    0.021469702    0.193946819    0.215646186
 603   Q   :    0.203626005   -0.029625073   -0.256077085
 604   Q   :   -0.230455424   -0.158795269    0.035912990
 605   Q   :    0.148051164   -0.071200160   -0.273558226
 606   Q   :    0.123379360   -0.170842425    0.233402017
 607   Q   :   -0.270050249    0.240042564    0.038686152
 608   Q   :    0.059932231    0.109078609   -0.234862880
 609   Q   :    0.067342104    0.158400670    0.251541410
 610   Q   :   -0.118562114   -0.276766464   -0.012949900

Difference to translation invariance:
           :    0.0002833955    0.0002858335   -0.0004604668

Difference to rotation invariance:
           :   -0.0161646324    0.0133808968    0.0023973268

Norm of the cartesian gradient     ...    6.1264291076
RMS gradient                       ...    0.1432128104
MAX gradient                       ...    0.3376707324

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

Total SCF gradient time            ...      195.768 sec

One electron gradient       ....      24.872 sec  ( 12.7%)
RI-J Coulomb gradient       ....      10.482 sec  (  5.4%)
COSX gradient               ....     121.742 sec  ( 62.2%)
XC gradient                 ....      16.022 sec  (  8.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 792.7 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                                         ... final036.orca.gbw
Electron density                                ... final036.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.043621, 21.409533 18.545038)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -2.22555      -1.87007       0.46351
Nuclear contribution   :     23.33816       5.90531     -17.90847
                        -----------------------------------------
Total Dipole Moment    :     21.11262       4.03524     -17.44496
                        -----------------------------------------
Magnitude (a.u.)       :     27.68307
Magnitude (Debye)      :     70.36477



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001948     0.001358     0.001097 
Rotational constants in MHz :    58.401713    40.721197    32.884855 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.694387    27.475253     3.313715 
x,y,z [Debye]:    -1.764992    69.836542     8.422793 

 

Timings for individual modules:

Sum of individual times         ...      840.040 sec (=  14.001 min)
GTO integral calculation        ...       13.119 sec (=   0.219 min)   1.6 %
SCF iterations                  ...      626.604 sec (=  10.443 min)  74.6 %
SCF Gradient evaluation         ...      200.317 sec (=   3.339 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 7 seconds 973 msec
