
                                 *****************
                                 * 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 = final067.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.28  12.65  10.63  #1
| 28>   H  9.61  13.58  10.62  #2
| 29>   H  9.64  11.74  10.51  #3
| 30>   C  11.03  12.47  11.93  #4
| 31>   H  11.76  13.28  11.96  #5
| 32>   H  10.37  12.8  12.69  #6
| 33>   C  11.69  11.11  12.08  #7
| 34>   H  12.34  11.09  13  #8
| 35>   H  12.42  10.84  11.29  #9
| 36>   C  10.73  9.94  12.04  #10
| 37>   H  10.2  9.9  11.09  #11
| 38>   H  10.03  10.14  12.86  #12
| 39>   O  11.44  8.75  12.24  #13
| 40>   H  11.37  8.45  13.17  #14
| 41>   O  11.22  12.75  9.6  #15
| 42>   H  10.65  13.03  8.86  #16
| 43>   O  14.32  13.89  12.37  #17
| 44>   H  14.59  12.96  12.24  #18
| 45>   H  13.88  13.76  13.26  #19
| 46>   O  7.7  9.79  10.46  #20
| 47>   H  7.77  10.16  11.32  #21
| 48>   H  7.16  10.37  9.92  #22
| 49>   O  8.99  9.81  7.77  #23
| 50>   H  9.2  8.91  7.59  #24
| 51>   H  9.12  9.86  8.7  #25
| 52>   O  8  16.19  9.79  #26
| 53>   H  8.85  16.31  10.13  #27
| 54>   H  7.84  17.06  9.39  #28
| 55>   O  8.26  8.15  13.5  #29
| 56>   H  8.36  7.43  12.88  #30
| 57>   H  7.81  7.8  14.32  #31
| 58>   O  6.89  8.01  15.69  #32
| 59>   H  7.44  8.37  16.39  #33
| 60>   H  6.35  7.34  16.24  #34
| 61>   O  7.11  13.49  8.91  #35
| 62>   H  7.28  14.4  9.06  #36
| 63>   H  7.23  13.38  8  #37
| 64>   O  10.58  8.52  14.95  #38
| 65>   H  10.93  7.63  15.04  #39
| 66>   H  9.76  8.36  14.44  #40
| 67>   O  8.22  6.83  5.51  #41
| 68>   H  7.92  6.06  6  #42
| 69>   H  9.01  7.04  6.08  #43
| 70>   O  11.27  16.3  10.75  #44
| 71>   H  11.01  17.24  10.72  #45
| 72>   H  11.31  15.97  9.89  #46
| 73>   O  16.78  15.06  13.75  #47
| 74>   H  16.73  14.56  14.56  #48
| 75>   H  16.03  14.68  13.32  #49
| 76>   O  10.03  11.6  5.74  #50
| 77>   H  10.88  11.43  5.22  #51
| 78>   H  9.98  10.99  6.51  #52
| 79>   O  9.82  18.56  11.38  #53
| 80>   H  9.11  17.96  11.83  #54
| 81>   H  9.32  19.02  10.69  #55
| 82>   O  6.52  10.5  15.13  #56
| 83>   H  5.6  10.51  15.27  #57
| 84>   H  6.7  9.54  15  #58
| 85>   O  5.57  15.95  11.16  #59
| 86>   H  4.93  15.66  10.51  #60
| 87>   H  6.48  15.93  10.72  #61
| 88>   O  15.52  11.52  11.71  #62
| 89>   H  15.4  10.54  11.69  #63
| 90>   H  16.33  11.68  12.29  #64
| 91>   O  4.63  9.62  9.39  #65
| 92>   H  4.66  9.06  10.2  #66
| 93>   H  4.59  10.46  9.87  #67
| 94>   O  13.08  7.24  10.49  #68
| 95>   H  12.65  6.67  9.81  #69
| 96>   H  12.4  7.72  11.05  #70
| 97>   O  13.66  13.98  9.64  #71
| 98>   H  13.85  14.17  10.57  #72
| 99>   H  12.89  13.37  9.72  #73
|100>   O  7.4  18.8  10.01  #74
|101>   H  6.58  19.07  9.6  #75
|102>   H  7.17  18.68  10.92  #76
|103>   O  10.41  7.4  7.21  #77
|104>   H  10.61  6.63  7.82  #78
|105>   H  11.19  7.86  6.93  #79
|106>   O  8.87  16.34  12.7  #80
|107>   H  8.33  15.56  12.83  #81
|108>   H  9.81  16.1  12.76  #82
|109>   O  7.3  6.98  10.55  #83
|110>   H  8.24  6.64  10.53  #84
|111>   H  7.42  7.92  10.61  #85
|112>   O  10.76  13.9  7.05  #86
|113>   H  10.68  13.14  6.41  #87
|114>   H  11.71  14.12  7.06  #88
|115>   O  12.4  6.56  14.69  #89
|116>   H  12.66  6.26  15.64  #90
|117>   H  13.28  6.47  14.3  #91
|118>   O  13.92  13.49  15.29  #92
|119>   H  14.8  13.1  15.5  #93
|120>   H  14  14.4  15.55  #94
|121>   O  5.09  8.6  12.28  #95
|122>   H  4.9  8.98  13.13  #96
|123>   H  5.93  8.17  12.45  #97
|124>   O  6.29  10.3  7.48  #98
|125>   H  5.58  10.06  8.16  #99
|126>   H  7.06  9.7  7.63  #100
|127>   O  7.22  11.79  12.72  #101
|128>   H  6.5  11.8  12.05  #102
|129>   H  6.79  11.29  13.41  #103
|130>   Q  0.6645  8.15$  8.12$  4.22$
|131>   Q  0.6645  8.34$  8.37$  2.84$
|132>   Q  -1.3290  8.08$  8.58$  3.57$
|133>   Q  0.6645  14.7$  9.39$  21.48$
|134>   Q  0.6645  15.91$  8.39$  21.32$
|135>   Q  -1.3290  15.5$  9.12$  21.47$
|136>   Q  0.6645  17.87$  9.71$  16.28$
|137>   Q  0.6645  16.65$  9$  15.77$
|138>   Q  -1.3290  17.1$  9.35$  16.35$
|139>   Q  0.6645  13.71$  0.25$  9.67$
|140>   Q  0.6645  15.12$  0.3$  10.16$
|141>   Q  -1.3290  14.46$  0.62$  9.76$
|142>   Q  0.6645  3.45$  8.74$  7.9$
|143>   Q  0.6645  1.95$  8.8$  8$
|144>   Q  -1.3290  2.68$  8.54$  7.69$
|145>   Q  0.6645  13.44$  12.37$  4.53$
|146>   Q  0.6645  12.98$  13.72$  5.02$
|147>   Q  -1.3290  12.91$  13.01$  4.61$
|148>   Q  0.6645  1.33$  10.36$  16.81$
|149>   Q  0.6645  1.96$  9.86$  15.49$
|150>   Q  -1.3290  1.72$  10.43$  16.06$
|151>   Q  0.6645  9.24$  13.92$  21.43$
|152>   Q  0.6645  10.53$  13.3$  20.99$
|153>   Q  -1.3290  9.84$  13.74$  20.88$
|154>   Q  0.6645  15.25$  9.77$  6.78$
|155>   Q  0.6645  15.55$  8.8$  5.68$
|156>   Q  -1.3290  15.1$  9.41$  6.03$
|157>   Q  0.6645  17.27$  14.19$  9.67$
|158>   Q  0.6645  17.18$  15.29$  10.75$
|159>   Q  -1.3290  17.49$  14.93$  10.05$
|160>   Q  0.6645  18.23$  17.63$  15.3$
|161>   Q  0.6645  17.56$  16.92$  16.59$
|162>   Q  -1.3290  18.17$  17.36$  16.11$
|163>   Q  0.6645  13.78$  15.45$  6.59$
|164>   Q  0.6645  13.63$  14.84$  8$
|165>   Q  -1.3290  13.47$  14.96$  7.19$
|166>   Q  0.6645  14.88$  6.56$  5.28$
|167>   Q  0.6645  15.75$  6.07$  6.41$
|168>   Q  -1.3290  15.57$  6.54$  5.74$
|169>   Q  0.6645  15.54$  15.9$  16.9$
|170>   Q  0.6645  16.08$  16.56$  18.14$
|171>   Q  -1.3290  16.14$  16.16$  17.4$
|172>   Q  0.6645  9.5$  15.67$  6.41$
|173>   Q  0.6645  8.33$  16.46$  6.16$
|174>   Q  -1.3290  9.14$  16.31$  6.08$
|175>   Q  0.6645  12.49$  0.79$  16.92$
|176>   Q  0.6645  11.87$  -0.21$  17.98$
|177>   Q  -1.3290  12.47$  0.16$  17.5$
|178>   Q  0.6645  6.92$  15.99$  17.65$
|179>   Q  0.6645  7.09$  16.76$  19.05$
|180>   Q  -1.3290  6.74$  16.2$  18.5$
|181>   Q  0.6645  3.97$  7.19$  11.74$
|182>   Q  0.6645  2.45$  6.9$  11.55$
|183>   Q  -1.3290  3.29$  6.72$  11.61$
|184>   Q  0.6645  10.86$  17.36$  0.58$
|185>   Q  0.6645  10.61$  15.79$  0.41$
|186>   Q  -1.3290  10.99$  16.55$  0.29$
|187>   Q  0.6645  9.29$  6.76$  16.6$
|188>   Q  0.6645  10.26$  5.63$  16.69$
|189>   Q  -1.3290  9.79$  6.18$  16.27$
|190>   Q  0.6645  5.35$  12.61$  19.51$
|191>   Q  0.6645  6.29$  11.48$  18.84$
|192>   Q  -1.3290  5.56$  11.93$  18.99$
|193>   Q  0.6645  13.94$  19.27$  16.54$
|194>   Q  0.6645  13.43$  20.62$  16.88$
|195>   Q  -1.3290  13.97$  20.09$  16.49$
|196>   Q  0.6645  13.09$  17.06$  17.15$
|197>   Q  0.6645  12.66$  17.93$  18.32$
|198>   Q  -1.3290  12.93$  17.79$  17.53$
|199>   Q  0.6645  16.61$  12.79$  4.08$
|200>   Q  0.6645  18.11$  12.46$  3.64$
|201>   Q  -1.3290  17.48$  12.84$  4.1$
|202>   Q  0.6645  14.6$  3.56$  13.32$
|203>   Q  0.6645  15.52$  2.41$  13.78$
|204>   Q  -1.3290  14.8$  2.75$  13.53$
|205>   Q  0.6645  1.73$  12.96$  10.05$
|206>   Q  0.6645  2.43$  12.73$  8.7$
|207>   Q  -1.3290  2.26$  12.62$  9.52$
|208>   Q  0.6645  12.88$  20.32$  6.59$
|209>   Q  0.6645  12.69$  19.16$  7.48$
|210>   Q  -1.3290  12.64$  19.57$  6.75$
|211>   Q  0.6645  7.1$  11.61$  6.69$
|212>   Q  0.6645  8.36$  12.31$  5.88$
|213>   Q  -1.3290  7.55$  12.28$  6.27$
|214>   Q  0.6645  10.42$  11.07$  2.87$
|215>   Q  0.6645  9.63$  9.9$  3.55$
|216>   Q  -1.3290  10.32$  10.26$  3.2$
|217>   Q  0.6645  13.28$  4.12$  16.87$
|218>   Q  0.6645  14.44$  5.17$  16.89$
|219>   Q  -1.3290  13.63$  4.89$  16.98$
|220>   Q  0.6645  3.35$  13.34$  17.27$
|221>   Q  0.6645  3.25$  14.1$  18.57$
|222>   Q  -1.3290  3.09$  13.99$  17.76$
|223>   Q  0.6645  18.45$  12.05$  12.98$
|224>   Q  0.6645  18.43$  10.53$  13.33$
|225>   Q  -1.3290  18.1$  11.32$  13.14$
|226>   Q  0.6645  12.1$  17.58$  13.33$
|227>   Q  0.6645  12.19$  16.39$  12.46$
|228>   Q  -1.3290  12.17$  16.78$  13.19$
|229>   Q  0.6645  15.07$  12.98$  9.4$
|230>   Q  0.6645  16.07$  12.12$  10.11$
|231>   Q  -1.3290  15.85$  12.67$  9.52$
|232>   Q  0.6645  0.33$  10.16$  7.88$
|233>   Q  0.6645  1.5$  10.6$  8.86$
|234>   Q  -1.3290  0.78$  10.19$  8.61$
|235>   Q  0.6645  12.48$  15.57$  19.02$
|236>   Q  0.6645  12.46$  14.64$  17.82$
|237>   Q  -1.3290  12.85$  15.05$  18.42$
|238>   Q  0.6645  15.48$  11.31$  18.44$
|239>   Q  0.6645  16.01$  10.14$  17.73$
|240>   Q  -1.3290  15.5$  10.53$  18.28$
|241>   Q  0.6645  17.22$  17.3$  12.97$
|242>   Q  0.6645  18.74$  16.88$  13.14$
|243>   Q  -1.3290  18.04$  17.4$  13.19$
|244>   Q  0.6645  5.88$  13.34$  5.48$
|245>   Q  0.6645  4.84$  13.31$  4.49$
|246>   Q  -1.3290  5.33$  13.69$  5.03$
|247>   Q  0.6645  13.58$  2.42$  9.49$
|248>   Q  0.6645  12.39$  2.57$  8.37$
|249>   Q  -1.3290  12.91$  2.79$  9.06$
|250>   Q  0.6645  12.48$  20.28$  10.08$
|251>   Q  0.6645  11.44$  21.36$  10.09$
|252>   Q  -1.3290  12.23$  21.06$  10.09$
|253>   Q  0.6645  12.77$  12.6$  17.9$
|254>   Q  0.6645  12.54$  12.29$  16.51$
|255>   Q  -1.3290  12.36$  12.23$  17.29$
|256>   Q  0.6645  14.4$  2.63$  6.16$
|257>   Q  0.6645  13.13$  3.57$  5.66$
|258>   Q  -1.3290  13.77$  2.92$  5.65$
|259>   Q  0.6645  13.37$  4.41$  20.57$
|260>   Q  0.6645  14.63$  3.71$  20.99$
|261>   Q  -1.3290  14$  3.89$  20.44$
|262>   Q  0.6645  17.77$  4.59$  16.46$
|263>   Q  0.6645  19.11$  3.62$  16.4$
|264>   Q  -1.3290  18.48$  4.2$  16.14$
|265>   Q  0.6645  14.96$  13.92$  18.84$
|266>   Q  0.6645  16.37$  13.7$  19.17$
|267>   Q  -1.3290  15.57$  13.45$  19.07$
|268>   Q  0.6645  20.74$  10.4$  9.74$
|269>   Q  0.6645  20.29$  11.84$  9.96$
|270>   Q  -1.3290  20.28$  11$  10.11$
|271>   Q  0.6645  21.05$  12.99$  16.04$
|272>   Q  0.6645  20.11$  12.88$  14.9$
|273>   Q  -1.3290  20.38$  12.66$  15.63$
|274>   Q  0.6645  11.06$  19.26$  5.78$
|275>   Q  0.6645  10.03$  18.12$  5.77$
|276>   Q  -1.3290  10.32$  18.89$  5.56$
|277>   Q  0.6645  7.22$  10.9$  22.5$
|278>   Q  0.6645  7.13$  10.53$  21$
|279>   Q  -1.3290  6.93$  10.49$  21.83$
|280>   Q  0.6645  11.78$  5.27$  5.16$
|281>   Q  0.6645  11.72$  5.16$  6.7$
|282>   Q  -1.3290  11.58$  4.92$  5.88$
|283>   Q  0.6645  15.84$  7.76$  13.5$
|284>   Q  0.6645  17.25$  8.1$  13.77$
|285>   Q  -1.3290  16.51$  7.83$  14.01$
|286>   Q  0.6645  6.66$  6.89$  20.8$
|287>   Q  0.6645  6.29$  8.02$  19.69$
|288>   Q  -1.3290  6.2$  7.52$  20.39$
|289>   Q  0.6645  15.45$  17.48$  4.74$
|290>   Q  0.6645  16.9$  16.83$  4.71$
|291>   Q  -1.3290  16.22$  17.28$  4.42$
|292>   Q  0.6645  7.17$  16.57$  3.5$
|293>   Q  0.6645  8.67$  16.89$  3.85$
|294>   Q  -1.3290  8.01$  16.7$  3.35$
|295>   Q  0.6645  7.12$  13.89$  18.81$
|296>   Q  0.6645  8.5$  13.62$  19.34$
|297>   Q  -1.3290  7.85$  13.49$  18.83$
|298>   Q  0.6645  10.8$  4.81$  19.25$
|299>   Q  0.6645  10.67$  3.6$  18.35$
|300>   Q  -1.3290  10.49$  4.36$  18.62$
|301>   Q  0.6645  14.93$  13.65$  21.15$
|302>   Q  0.6645  14.48$  14.65$  22.28$
|303>   Q  -1.3290  14.79$  13.93$  21.93$
|304>   Q  0.6645  6.92$  2.39$  19.03$
|305>   Q  0.6645  8.03$  2.67$  17.96$
|306>   Q  -1.3290  7.4$  2.87$  18.53$
|307>   Q  0.6645  4.14$  1.77$  9.63$
|308>   Q  0.6645  4.23$  3.27$  9.99$
|309>   Q  -1.3290  4.53$  2.52$  9.71$
|310>   Q  0.6645  7.64$  12.93$  16.96$
|311>   Q  0.6645  7.1$  12.05$  15.76$
|312>   Q  -1.3290  7.27$  12.78$  16.18$
|313>   Q  0.6645  19.77$  16.68$  11.38$
|314>   Q  0.6645  20.9$  16.67$  12.45$
|315>   Q  -1.3290  20.26$  16.34$  12.02$
|316>   Q  0.6645  15.04$  5.17$  11.76$
|317>   Q  0.6645  13.61$  5.71$  12.03$
|318>   Q  -1.3290  14.35$  5.37$  12.23$
|319>   Q  0.6645  4.59$  3.13$  15.47$
|320>   Q  0.6645  6.07$  3.23$  16.04$
|321>   Q  -1.3290  5.26$  2.93$  15.96$
|322>   Q  0.6645  6.32$  2.03$  10.13$
|323>   Q  0.6645  7.69$  2.64$  10.33$
|324>   Q  -1.3290  7.08$  2.14$  10.5$
|325>   Q  0.6645  9.52$  4.33$  3.3$
|326>   Q  0.6645  9.61$  5.52$  4.23$
|327>   Q  -1.3290  9.8$  5.07$  3.56$
|328>   Q  0.6645  11.37$  6.98$  20.7$
|329>   Q  0.6645  11.52$  7.68$  22.06$
|330>   Q  -1.3290  11.16$  7.17$  21.5$
|331>   Q  0.6645  8.01$  0.64$  16.23$
|332>   Q  0.6645  9.14$  1.32$  15.52$
|333>   Q  -1.3290  8.74$  1$  16.21$
|334>   Q  0.6645  18.74$  7.62$  10.18$
|335>   Q  0.6645  19.51$  6.32$  10.67$
|336>   Q  -1.3290  18.89$  6.91$  10.67$
|337>   Q  0.6645  7.28$  20.03$  5.2$
|338>   Q  0.6645  8.57$  19.73$  5.75$
|339>   Q  -1.3290  7.77$  19.84$  5.84$
|340>   Q  0.6645  6.56$  12.8$  1.89$
|341>   Q  0.6645  7.52$  12.16$  2.82$
|342>   Q  -1.3290  7.3$  12.51$  2.12$
|343>   Q  0.6645  9.09$  21.62$  9.42$
|344>   Q  0.6645  9.76$  22.37$  10.58$
|345>   Q  -1.3290  9.68$  21.82$  9.97$
|346>   Q  0.6645  3.31$  16.51$  9.13$
|347>   Q  0.6645  2.79$  15.26$  9.77$
|348>   Q  -1.3290  3.36$  15.74$  9.4$
|349>   Q  0.6645  20.33$  10.69$  12.12$
|350>   Q  0.6645  21.59$  10.77$  13.07$
|351>   Q  -1.3290  20.89$  10.4$  12.73$
|352>   Q  0.6645  16.19$  11.36$  8.38$
|353>   Q  0.6645  17.2$  10.54$  7.54$
|354>   Q  -1.3290  16.47$  10.67$  7.97$
|355>   Q  0.6645  10.29$  19.47$  16.61$
|356>   Q  0.6645  11.28$  18.33$  16.6$
|357>   Q  -1.3290  10.68$  18.81$  16.27$
|358>   Q  0.6645  12.6$  4.79$  8.73$
|359>   Q  0.6645  13.4$  6.05$  8.04$
|360>   Q  -1.3290  12.73$  5.57$  8.38$
|361>   Q  0.6645  9.43$  3.88$  13.48$
|362>   Q  0.6645  9.36$  2.51$  12.85$
|363>   Q  -1.3290  9.08$  3.12$  13.35$
|364>   Q  0.6645  10.6$  1.33$  6.71$
|365>   Q  0.6645  10.84$  0.77$  8.12$
|366>   Q  -1.3290  10.84$  1.37$  7.52$
|367>   Q  0.6645  8.76$  3.6$  8.01$
|368>   Q  0.6645  9.86$  2.8$  8.55$
|369>   Q  -1.3290  9.25$  3.35$  8.6$
|370>   Q  0.6645  3.35$  8.78$  5.69$
|371>   Q  0.6645  4.26$  9.95$  5.23$
|372>   Q  -1.3290  3.71$  9.32$  5.14$
|373>   Q  0.6645  15.99$  20.01$  10.2$
|374>   Q  0.6645  16.11$  19.52$  8.67$
|375>   Q  -1.3290  15.95$  19.45$  9.53$
|376>   Q  0.6645  11.1$  1.05$  12.13$
|377>   Q  0.6645  10.31$  0.03$  12.93$
|378>   Q  -1.3290  10.4$  0.66$  12.38$
|379>   Q  0.6645  11.63$  5.33$  13.59$
|380>   Q  0.6645  11.51$  4.05$  12.78$
|381>   Q  -1.3290  11.29$  4.81$  13.02$
|382>   Q  0.6645  20.11$  9.26$  16.88$
|383>   Q  0.6645  19.9$  10.83$  16.75$
|384>   Q  -1.3290  19.72$  9.99$  16.65$
|385>   Q  0.6645  6.27$  8.09$  2.98$
|386>   Q  0.6645  5.05$  8.46$  3.79$
|387>   Q  -1.3290  5.45$  8.11$  3.15$
|388>   Q  0.6645  18.33$  6.7$  17.62$
|389>   Q  0.6645  18.56$  5.67$  18.68$
|390>   Q  -1.3290  18.18$  6.31$  18.33$
|391>   Q  0.6645  8.39$  0.37$  12.7$
|392>   Q  0.6645  7.06$  0.67$  11.99$
|393>   Q  -1.3290  7.56$  0.29$  12.56$
|394>   Q  0.6645  12.97$  17.63$  5.68$
|395>   Q  0.6645  13.23$  16.68$  4.4$
|396>   Q  -1.3290  13.39$  17.09$  5.15$
|397>   Q  0.6645  14.23$  20.04$  13.13$
|398>   Q  0.6645  12.69$  20.08$  12.85$
|399>   Q  -1.3290  13.48$  19.78$  12.8$
|400>   Q  0.6645  15.14$  10.77$  4.71$
|401>   Q  0.6645  14.91$  10.79$  3.15$
|402>   Q  -1.3290  14.99$  11.17$  3.94$
|403>   Q  0.6645  14.95$  7.81$  11.19$
|404>   Q  0.6645  16.12$  8.79$  11.24$
|405>   Q  -1.3290  15.43$  8.42$  11.52$
|406>   Q  0.6645  4.72$  17.54$  11.83$
|407>   Q  0.6645  5.53$  18.7$  12.5$
|408>   Q  -1.3290  4.82$  18.28$  12.3$
|409>   Q  0.6645  10.56$  13.68$  2.02$
|410>   Q  0.6645  11.51$  13.04$  2.96$
|411>   Q  -1.3290  10.97$  13.05$  2.34$
|412>   Q  0.6645  13.15$  12.71$  22.08$
|413>   Q  0.6645  11.88$  12.44$  22.7$
|414>   Q  -1.3290  12.38$  12.52$  22.04$
|415>   Q  0.6645  2.81$  14.52$  13.91$
|416>   Q  0.6645  1.49$  14.87$  14.49$
|417>   Q  -1.3290  1.99$  14.65$  13.87$
|418>   Q  0.6645  4.8$  13.54$  15.33$
|419>   Q  0.6645  5.54$  14.24$  14.37$
|420>   Q  -1.3290  4.85$  14.05$  14.71$
|421>   Q  0.6645  11.01$  16.15$  15.33$
|422>   Q  0.6645  10.65$  15.98$  16.87$
|423>   Q  -1.3290  10.75$  15.73$  16.03$
|424>   Q  0.6645  13.48$  9.77$  18.36$
|425>   Q  0.6645  11.91$  9.78$  18.23$
|426>   Q  -1.3290  12.67$  9.47$  18.46$
|427>   Q  0.6645  13.82$  18.84$  9.81$
|428>   Q  0.6645  12.92$  17.67$  9.6$
|429>   Q  -1.3290  13.11$  18.48$  9.53$
|430>   Q  0.6645  12.39$  2.75$  11.06$
|431>   Q  0.6645  13.17$  2.32$  12.39$
|432>   Q  -1.3290  12.49$  2.41$  11.87$
|433>   Q  0.6645  3.17$  7.95$  18.55$
|434>   Q  0.6645  2.4$  6.82$  17.95$
|435>   Q  -1.3290  3.05$  7.31$  18.06$
|436>   Q  0.6645  0.19$  14.39$  10.66$
|437>   Q  0.6645  1.24$  14.73$  11.88$
|438>   Q  -1.3290  0.98$  14.54$  11.06$
|439>   Q  0.6645  19.08$  7.44$  15.38$
|440>   Q  0.6645  19.34$  5.94$  15.73$
|441>   Q  -1.3290  19.41$  6.76$  15.81$
|442>   Q  0.6645  12.89$  9.46$  20.4$
|443>   Q  0.6645  12.76$  10.57$  21.44$
|444>   Q  -1.3290  12.9$  9.78$  21.17$
|445>   Q  0.6645  20.15$  14.33$  12.78$
|446>   Q  0.6645  20.97$  13$  12.91$
|447>   Q  -1.3290  20.26$  13.49$  12.89$
|448>   Q  0.6645  6.77$  4.28$  4.89$
|449>   Q  0.6645  6.55$  4.02$  6.37$
|450>   Q  -1.3290  7.01$  4.17$  5.69$
|451>   Q  0.6645  2.87$  8.09$  16.19$
|452>   Q  0.6645  1.98$  7.37$  15.06$
|453>   Q  -1.3290  2.49$  7.97$  15.4$
|454>   Q  0.6645  13.87$  8.74$  2.24$
|455>   Q  0.6645  14.96$  9.22$  1.18$
|456>   Q  -1.3290  14.62$  9.08$  1.95$
|457>   Q  0.6645  9.8$  4.83$  10.02$
|458>   Q  0.6645  10.69$  5.65$  10.86$
|459>   Q  -1.3290  10.05$  5.54$  10.36$
|460>   Q  0.6645  17.42$  11.92$  20.63$
|461>   Q  0.6645  16.85$  10.56$  20.14$
|462>   Q  -1.3290  17.46$  11.14$  20.33$
|463>   Q  0.6645  4.27$  12.56$  10.43$
|464>   Q  0.6645  5.76$  12.59$  9.9$
|465>   Q  -1.3290  5.08$  12.33$  10.4$
|466>   Q  0.6645  1.92$  18.39$  9.16$
|467>   Q  0.6645  2.82$  18.3$  7.87$
|468>   Q  -1.3290  2.3$  18.02$  8.5$
|469>   Q  0.6645  17.52$  2.88$  15.08$
|470>   Q  0.6645  17$  1.66$  15.56$
|471>   Q  -1.3290  17.22$  2.15$  14.98$
|472>   Q  0.6645  8.21$  11.1$  18.76$
|473>   Q  0.6645  7.95$  9.66$  18.74$
|474>   Q  -1.3290  7.81$  10.44$  19.01$
|475>   Q  0.6645  10.26$  19.61$  12.65$
|476>   Q  0.6645  10.61$  19.91$  14.2$
|477>   Q  -1.3290  10.65$  20.01$  13.34$
|478>   Q  0.6645  4.01$  3.83$  13.35$
|479>   Q  0.6645  3.44$  2.54$  14.2$
|480>   Q  -1.3290  3.46$  3.37$  13.92$
|481>   Q  0.6645  14.81$  18.2$  11.98$
|482>   Q  0.6645  15.76$  17.73$  10.92$
|483>   Q  -1.3290  15.45$  17.74$  11.68$
|484>   Q  0.6645  6.12$  17.17$  5.91$
|485>   Q  0.6645  7$  18.28$  6.57$
|486>   Q  -1.3290  6.58$  17.53$  6.53$
|487>   Q  0.6645  13.5$  16.42$  14.92$
|488>   Q  0.6645  14.97$  16.03$  14.63$
|489>   Q  -1.3290  14.29$  16.2$  15.13$
|490>   Q  0.6645  6.92$  16.84$  14.91$
|491>   Q  0.6645  5.77$  17.24$  13.88$
|492>   Q  -1.3290  6.23$  17.3$  14.59$
|493>   Q  0.6645  18.39$  15.89$  8.65$
|494>   Q  0.6645  18.46$  17.36$  8.39$
|495>   Q  -1.3290  18.57$  16.57$  8.18$
|496>   Q  0.6645  7.36$  18.77$  13.71$
|497>   Q  0.6645  7.66$  19.94$  12.72$
|498>   Q  -1.3290  7.43$  19.13$  12.96$
|499>   Q  0.6645  3.9$  12.31$  2.69$
|500>   Q  0.6645  4.24$  13.66$  1.91$
|501>   Q  -1.3290  4.4$  12.96$  2.34$
|502>   Q  0.6645  3.77$  13.74$  6.55$
|503>   Q  0.6645  3.39$  14.63$  7.71$
|504>   Q  -1.3290  3.27$  14$  7.17$
|505>   Q  0.6645  4.42$  19.96$  7.85$
|506>   Q  0.6645  3.11$  20.15$  7.04$
|507>   Q  -1.3290  3.79$  19.73$  7.3$
|508>   Q  0.6645  10.87$  18.55$  2.27$
|509>   Q  0.6645  10.67$  18.62$  3.68$
|510>   Q  -1.3290  10.98$  18.28$  3.02$
|511>   Q  0.6645  13.29$  5.61$  3.46$
|512>   Q  0.6645  12.63$  6.88$  4.1$
|513>   Q  -1.3290  13.11$  6.17$  4.07$
|514>   Q  0.6645  5.24$  6.12$  17.5$
|515>   Q  0.6645  6.36$  5.37$  16.88$
|516>   Q  -1.3290  6.01$  5.92$  17.37$
|517>   Q  0.6645  6.96$  20.59$  16.55$
|518>   Q  0.6645  6.67$  19.34$  17.39$
|519>   Q  -1.3290  7.06$  20.08$  17.24$
|520>   Q  0.6645  3.39$  11.44$  16.39$
|521>   Q  0.6645  4.76$  11.57$  17.18$
|522>   Q  -1.3290  4.12$  11.79$  16.62$
|523>   Q  0.6645  1.69$  18.62$  12.32$
|524>   Q  0.6645  3.08$  18.89$  11.84$
|525>   Q  -1.3290  2.23$  18.91$  11.75$
|526>   Q  0.6645  4.63$  16.9$  3.68$
|527>   Q  0.6645  5.34$  15.77$  4.43$
|528>   Q  -1.3290  5.24$  16.56$  4.14$
|529>   Q  0.6645  4.29$  16.21$  15.62$
|530>   Q  0.6645  3.56$  15.52$  16.71$
|531>   Q  -1.3290  3.72$  16.16$  16.19$
|532>   Q  0.6645  11.46$  8.96$  2.49$
|533>   Q  0.6645  11.63$  7.5$  2.17$
|534>   Q  -1.3290  11.91$  8.26$  2.38$
|535>   Q  0.6645  17.1$  9.78$  9.37$
|536>   Q  0.6645  18.44$  9.94$  10.16$
|537>   Q  -1.3290  17.69$  9.55$  9.97$
|538>   Q  0.6645  20.73$  14.6$  9.15$
|539>   Q  0.6645  19.87$  14.1$  10.41$
|540>   Q  -1.3290  20.46$  14.04$  9.78$
|541>   Q  0.6645  8.53$  13.99$  1.61$
|542>   Q  0.6645  8.92$  15.51$  1.75$
|543>   Q  -1.3290  8.89$  14.74$  1.38$
|544>   Q  0.6645  5.64$  4.73$  11.74$
|545>   Q  0.6645  6.24$  3.47$  12.16$
|546>   Q  -1.3290  5.61$  4.02$  12.15$
|547>   Q  0.6645  5.39$  17.56$  18.25$
|548>   Q  0.6645  4.22$  17.95$  17.28$
|549>   Q  -1.3290  4.83$  18.08$  17.85$
|550>   Q  0.6645  15.22$  5.99$  20.63$
|551>   Q  0.6645  16.69$  6.24$  19.98$
|552>   Q  -1.3290  16.01$  6.34$  20.52$
|553>   Q  0.6645  16.18$  6.22$  15.31$
|554>   Q  0.6645  16.35$  6.51$  16.84$
|555>   Q  -1.3290  16.15$  6.04$  16.15$
|556>   Q  0.6645  4.63$  21.1$  9.49$
|557>   Q  0.6645  6.1$  21.07$  8.89$
|558>   Q  -1.3290  5.36$  20.76$  9.23$
|559>   Q  0.6645  17.26$  2.81$  8.83$
|560>   Q  0.6645  18.09$  2.31$  10.07$
|561>   Q  -1.3290  17.65$  2.87$  9.56$
|562>   Q  0.6645  15.67$  5.58$  8.93$
|563>   Q  0.6645  14.85$  4.57$  8.09$
|564>   Q  -1.3290  15.27$  5.32$  8.23$
|565>   Q  0.6645  12.94$  7.4$  18.92$
|566>   Q  0.6645  12.93$  5.89$  18.68$
|567>   Q  -1.3290  12.81$  6.6$  19.12$
|568>   Q  0.6645  5.26$  14.97$  19.43$
|569>   Q  0.6645  4.39$  14.59$  20.66$
|570>   Q  -1.3290  4.84$  14.44$  19.96$
|571>   Q  0.6645  14$  1.51$  18.66$
|572>   Q  0.6645  14.6$  2.91$  19.03$
|573>   Q  -1.3290  14.52$  2.18$  18.6$
|574>   Q  0.6645  19.79$  8.82$  13.41$
|575>   Q  0.6645  19.07$  7.63$  12.87$
|576>   Q  -1.3290  19.19$  8.23$  13.41$
|577>   Q  0.6645  12.02$  9.27$  4.68$
|578>   Q  0.6645  13.22$  9.13$  5.7$
|579>   Q  -1.3290  12.42$  9.01$  5.4$
|580>   Q  0.6645  6.98$  13.54$  13.28$
|581>   Q  0.6645  6.54$  14.84$  12.45$
|582>   Q  -1.3290  6.86$  14.37$  13.09$
|583>   Q  0.6645  18.07$  14.92$  4.61$
|584>   Q  0.6645  18.56$  15.59$  5.99$
|585>   Q  -1.3290  18.34$  15.53$  5.12$
|586>   Q  0.6645  18.21$  11.86$  18.07$
|587>   Q  0.6645  18.96$  12.6$  16.82$
|588>   Q  -1.3290  18.41$  12.5$  17.52$
|589>   Q  0.6645  18.11$  8.48$  4.27$
|590>   Q  0.6645  17.58$  7.43$  5.32$
|591>   Q  -1.3290  18.01$  8.12$  5.04$
|592>   Q  0.6645  16.95$  12.77$  16.24$
|593>   Q  0.6645  17.12$  12.02$  14.84$
|594>   Q  -1.3290  16.78$  12.58$  15.4$
|595>   Q  0.6645  3.08$  5.62$  9.95$
|596>   Q  0.6645  2.72$  4.92$  8.57$
|597>   Q  -1.3290  2.91$  4.96$  9.42$
|598>   Q  0.6645  10.51$  11$  17.13$
|599>   Q  0.6645  10.53$  9.62$  16.47$
|600>   Q  -1.3290  10.34$  10.18$  17.09$
|601>   Q  0.6645  8.78$  7.57$  18.61$
|602>   Q  0.6645  9.26$  8.74$  17.7$
|603>   Q  -1.3290  8.72$  8.15$  17.98$
|604>   Q  0.6645  8.89$  2.91$  5.16$
|605>   Q  0.6645  10.38$  3.15$  5.38$
|606>   Q  -1.3290  9.69$  2.66$  5.27$
|607>   Q  0.6645  12.79$  15.94$  1.9$
|608>   Q  0.6645  11.91$  16.55$  2.84$
|609>   Q  -1.3290  12.49$  15.94$  2.64$
|610>   Q  0.6645  1.31$  12.63$  13.58$
|611>   Q  0.6645  0.78$  11.65$  14.62$
|612>   Q  -1.3290  0.83$  12.01$  13.87$
|613>   Q  0.6645  8.14$  3.76$  14.85$
|614>   Q  0.6645  8.33$  5.01$  15.77$
|615>   Q  -1.3290  7.93$  4.33$  15.47$
|616>   Q  0.6645  17.12$  5.91$  10.95$
|617>   Q  0.6645  16.81$  4.58$  10.33$
|618>   Q  -1.3290  16.61$  5.29$  10.71$
|619>   Q  0.6645  13.48$  2.27$  15.2$
|620>   Q  0.6645  13.97$  2.32$  16.63$
|621>   Q  -1.3290  13.39$  2.34$  16.04$
|622>   Q  0.6645  7.59$  21.27$  7.19$
|623>   Q  0.6645  6.86$  22.49$  7.47$
|624>   Q  -1.3290  7.27$  21.84$  7.67$
|625>   Q  0.6645  7.58$  18.21$  2.21$
|626>   Q  0.6645  7.5$  19.77$  2.02$
|627>   Q  -1.3290  7.64$  18.95$  1.77$
|628>   Q  0.6645  18.68$  18.82$  10.76$
|629>   Q  0.6645  20.07$  18.73$  10.01$
|630>   Q  -1.3290  19.29$  18.47$  10.26$
|631>   Q  0.6645  7.05$  5.76$  19.06$
|632>   Q  0.6645  8.22$  4.84$  19.37$
|633>   Q  -1.3290  7.72$  5.51$  19.48$
|634>   Q  0.6645  7.45$  14.63$  15.69$
|635>   Q  0.6645  8.67$  15.74$  15.74$
|636>   Q  -1.3290  7.87$  15.4$  15.88$
|637>   Q  0.6645  10.25$  15.77$  19.6$
|638>   Q  0.6645  10.39$  17.21$  19.08$
|639>   Q  -1.3290  10.55$  16.37$  19.1$
|640>   Q  0.6645  18.05$  11.58$  5.75$
|641>   Q  0.6645  18.52$  10.18$  5.61$
|642>   Q  -1.3290  18.5$  10.9$  5.98$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.280000   12.650000   10.630000
  H      9.610000   13.580000   10.620000
  H      9.640000   11.740000   10.510000
  C     11.030000   12.470000   11.930000
  H     11.760000   13.280000   11.960000
  H     10.370000   12.800000   12.690000
  C     11.690000   11.110000   12.080000
  H     12.340000   11.090000   13.000000
  H     12.420000   10.840000   11.290000
  C     10.730000    9.940000   12.040000
  H     10.200000    9.900000   11.090000
  H     10.030000   10.140000   12.860000
  O     11.440000    8.750000   12.240000
  H     11.370000    8.450000   13.170000
  O     11.220000   12.750000    9.600000
  H     10.650000   13.030000    8.860000
  O     14.320000   13.890000   12.370000
  H     14.590000   12.960000   12.240000
  H     13.880000   13.760000   13.260000
  O      7.700000    9.790000   10.460000
  H      7.770000   10.160000   11.320000
  H      7.160000   10.370000    9.920000
  O      8.990000    9.810000    7.770000
  H      9.200000    8.910000    7.590000
  H      9.120000    9.860000    8.700000
  O      8.000000   16.190000    9.790000
  H      8.850000   16.310000   10.130000
  H      7.840000   17.060000    9.390000
  O      8.260000    8.150000   13.500000
  H      8.360000    7.430000   12.880000
  H      7.810000    7.800000   14.320000
  O      6.890000    8.010000   15.690000
  H      7.440000    8.370000   16.390000
  H      6.350000    7.340000   16.240000
  O      7.110000   13.490000    8.910000
  H      7.280000   14.400000    9.060000
  H      7.230000   13.380000    8.000000
  O     10.580000    8.520000   14.950000
  H     10.930000    7.630000   15.040000
  H      9.760000    8.360000   14.440000
  O      8.220000    6.830000    5.510000
  H      7.920000    6.060000    6.000000
  H      9.010000    7.040000    6.080000
  O     11.270000   16.300000   10.750000
  H     11.010000   17.240000   10.720000
  H     11.310000   15.970000    9.890000
  O     16.780000   15.060000   13.750000
  H     16.730000   14.560000   14.560000
  H     16.030000   14.680000   13.320000
  O     10.030000   11.600000    5.740000
  H     10.880000   11.430000    5.220000
  H      9.980000   10.990000    6.510000
  O      9.820000   18.560000   11.380000
  H      9.110000   17.960000   11.830000
  H      9.320000   19.020000   10.690000
  O      6.520000   10.500000   15.130000
  H      5.600000   10.510000   15.270000
  H      6.700000    9.540000   15.000000
  O      5.570000   15.950000   11.160000
  H      4.930000   15.660000   10.510000
  H      6.480000   15.930000   10.720000
  O     15.520000   11.520000   11.710000
  H     15.400000   10.540000   11.690000
  H     16.330000   11.680000   12.290000
  O      4.630000    9.620000    9.390000
  H      4.660000    9.060000   10.200000
  H      4.590000   10.460000    9.870000
  O     13.080000    7.240000   10.490000
  H     12.650000    6.670000    9.810000
  H     12.400000    7.720000   11.050000
  O     13.660000   13.980000    9.640000
  H     13.850000   14.170000   10.570000
  H     12.890000   13.370000    9.720000
  O      7.400000   18.800000   10.010000
  H      6.580000   19.070000    9.600000
  H      7.170000   18.680000   10.920000
  O     10.410000    7.400000    7.210000
  H     10.610000    6.630000    7.820000
  H     11.190000    7.860000    6.930000
  O      8.870000   16.340000   12.700000
  H      8.330000   15.560000   12.830000
  H      9.810000   16.100000   12.760000
  O      7.300000    6.980000   10.550000
  H      8.240000    6.640000   10.530000
  H      7.420000    7.920000   10.610000
  O     10.760000   13.900000    7.050000
  H     10.680000   13.140000    6.410000
  H     11.710000   14.120000    7.060000
  O     12.400000    6.560000   14.690000
  H     12.660000    6.260000   15.640000
  H     13.280000    6.470000   14.300000
  O     13.920000   13.490000   15.290000
  H     14.800000   13.100000   15.500000
  H     14.000000   14.400000   15.550000
  O      5.090000    8.600000   12.280000
  H      4.900000    8.980000   13.130000
  H      5.930000    8.170000   12.450000
  O      6.290000   10.300000    7.480000
  H      5.580000   10.060000    8.160000
  H      7.060000    9.700000    7.630000
  O      7.220000   11.790000   12.720000
  H      6.500000   11.800000   12.050000
  H      6.790000   11.290000   13.410000
  Q      8.150000    8.120000    4.220000
  Q      8.340000    8.370000    2.840000
  Q      8.080000    8.580000    3.570000
  Q     14.700000    9.390000   21.480000
  Q     15.910000    8.390000   21.320000
  Q     15.500000    9.120000   21.470000
  Q     17.870000    9.710000   16.280000
  Q     16.650000    9.000000   15.770000
  Q     17.100000    9.350000   16.350000
  Q     13.710000    0.250000    9.670000
  Q     15.120000    0.300000   10.160000
  Q     14.460000    0.620000    9.760000
  Q      3.450000    8.740000    7.900000
  Q      1.950000    8.800000    8.000000
  Q      2.680000    8.540000    7.690000
  Q     13.440000   12.370000    4.530000
  Q     12.980000   13.720000    5.020000
  Q     12.910000   13.010000    4.610000
  Q      1.330000   10.360000   16.810000
  Q      1.960000    9.860000   15.490000
  Q      1.720000   10.430000   16.060000
  Q      9.240000   13.920000   21.430000
  Q     10.530000   13.300000   20.990000
  Q      9.840000   13.740000   20.880000
  Q     15.250000    9.770000    6.780000
  Q     15.550000    8.800000    5.680000
  Q     15.100000    9.410000    6.030000
  Q     17.270000   14.190000    9.670000
  Q     17.180000   15.290000   10.750000
  Q     17.490000   14.930000   10.050000
  Q     18.230000   17.630000   15.300000
  Q     17.560000   16.920000   16.590000
  Q     18.170000   17.360000   16.110000
  Q     13.780000   15.450000    6.590000
  Q     13.630000   14.840000    8.000000
  Q     13.470000   14.960000    7.190000
  Q     14.880000    6.560000    5.280000
  Q     15.750000    6.070000    6.410000
  Q     15.570000    6.540000    5.740000
  Q     15.540000   15.900000   16.900000
  Q     16.080000   16.560000   18.140000
  Q     16.140000   16.160000   17.400000
  Q      9.500000   15.670000    6.410000
  Q      8.330000   16.460000    6.160000
  Q      9.140000   16.310000    6.080000
  Q     12.490000    0.790000   16.920000
  Q     11.870000   -0.210000   17.980000
  Q     12.470000    0.160000   17.500000
  Q      6.920000   15.990000   17.650000
  Q      7.090000   16.760000   19.050000
  Q      6.740000   16.200000   18.500000
  Q      3.970000    7.190000   11.740000
  Q      2.450000    6.900000   11.550000
  Q      3.290000    6.720000   11.610000
  Q     10.860000   17.360000    0.580000
  Q     10.610000   15.790000    0.410000
  Q     10.990000   16.550000    0.290000
  Q      9.290000    6.760000   16.600000
  Q     10.260000    5.630000   16.690000
  Q      9.790000    6.180000   16.270000
  Q      5.350000   12.610000   19.510000
  Q      6.290000   11.480000   18.840000
  Q      5.560000   11.930000   18.990000
  Q     13.940000   19.270000   16.540000
  Q     13.430000   20.620000   16.880000
  Q     13.970000   20.090000   16.490000
  Q     13.090000   17.060000   17.150000
  Q     12.660000   17.930000   18.320000
  Q     12.930000   17.790000   17.530000
  Q     16.610000   12.790000    4.080000
  Q     18.110000   12.460000    3.640000
  Q     17.480000   12.840000    4.100000
  Q     14.600000    3.560000   13.320000
  Q     15.520000    2.410000   13.780000
  Q     14.800000    2.750000   13.530000
  Q      1.730000   12.960000   10.050000
  Q      2.430000   12.730000    8.700000
  Q      2.260000   12.620000    9.520000
  Q     12.880000   20.320000    6.590000
  Q     12.690000   19.160000    7.480000
  Q     12.640000   19.570000    6.750000
  Q      7.100000   11.610000    6.690000
  Q      8.360000   12.310000    5.880000
  Q      7.550000   12.280000    6.270000
  Q     10.420000   11.070000    2.870000
  Q      9.630000    9.900000    3.550000
  Q     10.320000   10.260000    3.200000
  Q     13.280000    4.120000   16.870000
  Q     14.440000    5.170000   16.890000
  Q     13.630000    4.890000   16.980000
  Q      3.350000   13.340000   17.270000
  Q      3.250000   14.100000   18.570000
  Q      3.090000   13.990000   17.760000
  Q     18.450000   12.050000   12.980000
  Q     18.430000   10.530000   13.330000
  Q     18.100000   11.320000   13.140000
  Q     12.100000   17.580000   13.330000
  Q     12.190000   16.390000   12.460000
  Q     12.170000   16.780000   13.190000
  Q     15.070000   12.980000    9.400000
  Q     16.070000   12.120000   10.110000
  Q     15.850000   12.670000    9.520000
  Q      0.330000   10.160000    7.880000
  Q      1.500000   10.600000    8.860000
  Q      0.780000   10.190000    8.610000
  Q     12.480000   15.570000   19.020000
  Q     12.460000   14.640000   17.820000
  Q     12.850000   15.050000   18.420000
  Q     15.480000   11.310000   18.440000
  Q     16.010000   10.140000   17.730000
  Q     15.500000   10.530000   18.280000
  Q     17.220000   17.300000   12.970000
  Q     18.740000   16.880000   13.140000
  Q     18.040000   17.400000   13.190000
  Q      5.880000   13.340000    5.480000
  Q      4.840000   13.310000    4.490000
  Q      5.330000   13.690000    5.030000
  Q     13.580000    2.420000    9.490000
  Q     12.390000    2.570000    8.370000
  Q     12.910000    2.790000    9.060000
  Q     12.480000   20.280000   10.080000
  Q     11.440000   21.360000   10.090000
  Q     12.230000   21.060000   10.090000
  Q     12.770000   12.600000   17.900000
  Q     12.540000   12.290000   16.510000
  Q     12.360000   12.230000   17.290000
  Q     14.400000    2.630000    6.160000
  Q     13.130000    3.570000    5.660000
  Q     13.770000    2.920000    5.650000
  Q     13.370000    4.410000   20.570000
  Q     14.630000    3.710000   20.990000
  Q     14.000000    3.890000   20.440000
  Q     17.770000    4.590000   16.460000
  Q     19.110000    3.620000   16.400000
  Q     18.480000    4.200000   16.140000
  Q     14.960000   13.920000   18.840000
  Q     16.370000   13.700000   19.170000
  Q     15.570000   13.450000   19.070000
  Q     20.740000   10.400000    9.740000
  Q     20.290000   11.840000    9.960000
  Q     20.280000   11.000000   10.110000
  Q     21.050000   12.990000   16.040000
  Q     20.110000   12.880000   14.900000
  Q     20.380000   12.660000   15.630000
  Q     11.060000   19.260000    5.780000
  Q     10.030000   18.120000    5.770000
  Q     10.320000   18.890000    5.560000
  Q      7.220000   10.900000   22.500000
  Q      7.130000   10.530000   21.000000
  Q      6.930000   10.490000   21.830000
  Q     11.780000    5.270000    5.160000
  Q     11.720000    5.160000    6.700000
  Q     11.580000    4.920000    5.880000
  Q     15.840000    7.760000   13.500000
  Q     17.250000    8.100000   13.770000
  Q     16.510000    7.830000   14.010000
  Q      6.660000    6.890000   20.800000
  Q      6.290000    8.020000   19.690000
  Q      6.200000    7.520000   20.390000
  Q     15.450000   17.480000    4.740000
  Q     16.900000   16.830000    4.710000
  Q     16.220000   17.280000    4.420000
  Q      7.170000   16.570000    3.500000
  Q      8.670000   16.890000    3.850000
  Q      8.010000   16.700000    3.350000
  Q      7.120000   13.890000   18.810000
  Q      8.500000   13.620000   19.340000
  Q      7.850000   13.490000   18.830000
  Q     10.800000    4.810000   19.250000
  Q     10.670000    3.600000   18.350000
  Q     10.490000    4.360000   18.620000
  Q     14.930000   13.650000   21.150000
  Q     14.480000   14.650000   22.280000
  Q     14.790000   13.930000   21.930000
  Q      6.920000    2.390000   19.030000
  Q      8.030000    2.670000   17.960000
  Q      7.400000    2.870000   18.530000
  Q      4.140000    1.770000    9.630000
  Q      4.230000    3.270000    9.990000
  Q      4.530000    2.520000    9.710000
  Q      7.640000   12.930000   16.960000
  Q      7.100000   12.050000   15.760000
  Q      7.270000   12.780000   16.180000
  Q     19.770000   16.680000   11.380000
  Q     20.900000   16.670000   12.450000
  Q     20.260000   16.340000   12.020000
  Q     15.040000    5.170000   11.760000
  Q     13.610000    5.710000   12.030000
  Q     14.350000    5.370000   12.230000
  Q      4.590000    3.130000   15.470000
  Q      6.070000    3.230000   16.040000
  Q      5.260000    2.930000   15.960000
  Q      6.320000    2.030000   10.130000
  Q      7.690000    2.640000   10.330000
  Q      7.080000    2.140000   10.500000
  Q      9.520000    4.330000    3.300000
  Q      9.610000    5.520000    4.230000
  Q      9.800000    5.070000    3.560000
  Q     11.370000    6.980000   20.700000
  Q     11.520000    7.680000   22.060000
  Q     11.160000    7.170000   21.500000
  Q      8.010000    0.640000   16.230000
  Q      9.140000    1.320000   15.520000
  Q      8.740000    1.000000   16.210000
  Q     18.740000    7.620000   10.180000
  Q     19.510000    6.320000   10.670000
  Q     18.890000    6.910000   10.670000
  Q      7.280000   20.030000    5.200000
  Q      8.570000   19.730000    5.750000
  Q      7.770000   19.840000    5.840000
  Q      6.560000   12.800000    1.890000
  Q      7.520000   12.160000    2.820000
  Q      7.300000   12.510000    2.120000
  Q      9.090000   21.620000    9.420000
  Q      9.760000   22.370000   10.580000
  Q      9.680000   21.820000    9.970000
  Q      3.310000   16.510000    9.130000
  Q      2.790000   15.260000    9.770000
  Q      3.360000   15.740000    9.400000
  Q     20.330000   10.690000   12.120000
  Q     21.590000   10.770000   13.070000
  Q     20.890000   10.400000   12.730000
  Q     16.190000   11.360000    8.380000
  Q     17.200000   10.540000    7.540000
  Q     16.470000   10.670000    7.970000
  Q     10.290000   19.470000   16.610000
  Q     11.280000   18.330000   16.600000
  Q     10.680000   18.810000   16.270000
  Q     12.600000    4.790000    8.730000
  Q     13.400000    6.050000    8.040000
  Q     12.730000    5.570000    8.380000
  Q      9.430000    3.880000   13.480000
  Q      9.360000    2.510000   12.850000
  Q      9.080000    3.120000   13.350000
  Q     10.600000    1.330000    6.710000
  Q     10.840000    0.770000    8.120000
  Q     10.840000    1.370000    7.520000
  Q      8.760000    3.600000    8.010000
  Q      9.860000    2.800000    8.550000
  Q      9.250000    3.350000    8.600000
  Q      3.350000    8.780000    5.690000
  Q      4.260000    9.950000    5.230000
  Q      3.710000    9.320000    5.140000
  Q     15.990000   20.010000   10.200000
  Q     16.110000   19.520000    8.670000
  Q     15.950000   19.450000    9.530000
  Q     11.100000    1.050000   12.130000
  Q     10.310000    0.030000   12.930000
  Q     10.400000    0.660000   12.380000
  Q     11.630000    5.330000   13.590000
  Q     11.510000    4.050000   12.780000
  Q     11.290000    4.810000   13.020000
  Q     20.110000    9.260000   16.880000
  Q     19.900000   10.830000   16.750000
  Q     19.720000    9.990000   16.650000
  Q      6.270000    8.090000    2.980000
  Q      5.050000    8.460000    3.790000
  Q      5.450000    8.110000    3.150000
  Q     18.330000    6.700000   17.620000
  Q     18.560000    5.670000   18.680000
  Q     18.180000    6.310000   18.330000
  Q      8.390000    0.370000   12.700000
  Q      7.060000    0.670000   11.990000
  Q      7.560000    0.290000   12.560000
  Q     12.970000   17.630000    5.680000
  Q     13.230000   16.680000    4.400000
  Q     13.390000   17.090000    5.150000
  Q     14.230000   20.040000   13.130000
  Q     12.690000   20.080000   12.850000
  Q     13.480000   19.780000   12.800000
  Q     15.140000   10.770000    4.710000
  Q     14.910000   10.790000    3.150000
  Q     14.990000   11.170000    3.940000
  Q     14.950000    7.810000   11.190000
  Q     16.120000    8.790000   11.240000
  Q     15.430000    8.420000   11.520000
  Q      4.720000   17.540000   11.830000
  Q      5.530000   18.700000   12.500000
  Q      4.820000   18.280000   12.300000
  Q     10.560000   13.680000    2.020000
  Q     11.510000   13.040000    2.960000
  Q     10.970000   13.050000    2.340000
  Q     13.150000   12.710000   22.080000
  Q     11.880000   12.440000   22.700000
  Q     12.380000   12.520000   22.040000
  Q      2.810000   14.520000   13.910000
  Q      1.490000   14.870000   14.490000
  Q      1.990000   14.650000   13.870000
  Q      4.800000   13.540000   15.330000
  Q      5.540000   14.240000   14.370000
  Q      4.850000   14.050000   14.710000
  Q     11.010000   16.150000   15.330000
  Q     10.650000   15.980000   16.870000
  Q     10.750000   15.730000   16.030000
  Q     13.480000    9.770000   18.360000
  Q     11.910000    9.780000   18.230000
  Q     12.670000    9.470000   18.460000
  Q     13.820000   18.840000    9.810000
  Q     12.920000   17.670000    9.600000
  Q     13.110000   18.480000    9.530000
  Q     12.390000    2.750000   11.060000
  Q     13.170000    2.320000   12.390000
  Q     12.490000    2.410000   11.870000
  Q      3.170000    7.950000   18.550000
  Q      2.400000    6.820000   17.950000
  Q      3.050000    7.310000   18.060000
  Q      0.190000   14.390000   10.660000
  Q      1.240000   14.730000   11.880000
  Q      0.980000   14.540000   11.060000
  Q     19.080000    7.440000   15.380000
  Q     19.340000    5.940000   15.730000
  Q     19.410000    6.760000   15.810000
  Q     12.890000    9.460000   20.400000
  Q     12.760000   10.570000   21.440000
  Q     12.900000    9.780000   21.170000
  Q     20.150000   14.330000   12.780000
  Q     20.970000   13.000000   12.910000
  Q     20.260000   13.490000   12.890000
  Q      6.770000    4.280000    4.890000
  Q      6.550000    4.020000    6.370000
  Q      7.010000    4.170000    5.690000
  Q      2.870000    8.090000   16.190000
  Q      1.980000    7.370000   15.060000
  Q      2.490000    7.970000   15.400000
  Q     13.870000    8.740000    2.240000
  Q     14.960000    9.220000    1.180000
  Q     14.620000    9.080000    1.950000
  Q      9.800000    4.830000   10.020000
  Q     10.690000    5.650000   10.860000
  Q     10.050000    5.540000   10.360000
  Q     17.420000   11.920000   20.630000
  Q     16.850000   10.560000   20.140000
  Q     17.460000   11.140000   20.330000
  Q      4.270000   12.560000   10.430000
  Q      5.760000   12.590000    9.900000
  Q      5.080000   12.330000   10.400000
  Q      1.920000   18.390000    9.160000
  Q      2.820000   18.300000    7.870000
  Q      2.300000   18.020000    8.500000
  Q     17.520000    2.880000   15.080000
  Q     17.000000    1.660000   15.560000
  Q     17.220000    2.150000   14.980000
  Q      8.210000   11.100000   18.760000
  Q      7.950000    9.660000   18.740000
  Q      7.810000   10.440000   19.010000
  Q     10.260000   19.610000   12.650000
  Q     10.610000   19.910000   14.200000
  Q     10.650000   20.010000   13.340000
  Q      4.010000    3.830000   13.350000
  Q      3.440000    2.540000   14.200000
  Q      3.460000    3.370000   13.920000
  Q     14.810000   18.200000   11.980000
  Q     15.760000   17.730000   10.920000
  Q     15.450000   17.740000   11.680000
  Q      6.120000   17.170000    5.910000
  Q      7.000000   18.280000    6.570000
  Q      6.580000   17.530000    6.530000
  Q     13.500000   16.420000   14.920000
  Q     14.970000   16.030000   14.630000
  Q     14.290000   16.200000   15.130000
  Q      6.920000   16.840000   14.910000
  Q      5.770000   17.240000   13.880000
  Q      6.230000   17.300000   14.590000
  Q     18.390000   15.890000    8.650000
  Q     18.460000   17.360000    8.390000
  Q     18.570000   16.570000    8.180000
  Q      7.360000   18.770000   13.710000
  Q      7.660000   19.940000   12.720000
  Q      7.430000   19.130000   12.960000
  Q      3.900000   12.310000    2.690000
  Q      4.240000   13.660000    1.910000
  Q      4.400000   12.960000    2.340000
  Q      3.770000   13.740000    6.550000
  Q      3.390000   14.630000    7.710000
  Q      3.270000   14.000000    7.170000
  Q      4.420000   19.960000    7.850000
  Q      3.110000   20.150000    7.040000
  Q      3.790000   19.730000    7.300000
  Q     10.870000   18.550000    2.270000
  Q     10.670000   18.620000    3.680000
  Q     10.980000   18.280000    3.020000
  Q     13.290000    5.610000    3.460000
  Q     12.630000    6.880000    4.100000
  Q     13.110000    6.170000    4.070000
  Q      5.240000    6.120000   17.500000
  Q      6.360000    5.370000   16.880000
  Q      6.010000    5.920000   17.370000
  Q      6.960000   20.590000   16.550000
  Q      6.670000   19.340000   17.390000
  Q      7.060000   20.080000   17.240000
  Q      3.390000   11.440000   16.390000
  Q      4.760000   11.570000   17.180000
  Q      4.120000   11.790000   16.620000
  Q      1.690000   18.620000   12.320000
  Q      3.080000   18.890000   11.840000
  Q      2.230000   18.910000   11.750000
  Q      4.630000   16.900000    3.680000
  Q      5.340000   15.770000    4.430000
  Q      5.240000   16.560000    4.140000
  Q      4.290000   16.210000   15.620000
  Q      3.560000   15.520000   16.710000
  Q      3.720000   16.160000   16.190000
  Q     11.460000    8.960000    2.490000
  Q     11.630000    7.500000    2.170000
  Q     11.910000    8.260000    2.380000
  Q     17.100000    9.780000    9.370000
  Q     18.440000    9.940000   10.160000
  Q     17.690000    9.550000    9.970000
  Q     20.730000   14.600000    9.150000
  Q     19.870000   14.100000   10.410000
  Q     20.460000   14.040000    9.780000
  Q      8.530000   13.990000    1.610000
  Q      8.920000   15.510000    1.750000
  Q      8.890000   14.740000    1.380000
  Q      5.640000    4.730000   11.740000
  Q      6.240000    3.470000   12.160000
  Q      5.610000    4.020000   12.150000
  Q      5.390000   17.560000   18.250000
  Q      4.220000   17.950000   17.280000
  Q      4.830000   18.080000   17.850000
  Q     15.220000    5.990000   20.630000
  Q     16.690000    6.240000   19.980000
  Q     16.010000    6.340000   20.520000
  Q     16.180000    6.220000   15.310000
  Q     16.350000    6.510000   16.840000
  Q     16.150000    6.040000   16.150000
  Q      4.630000   21.100000    9.490000
  Q      6.100000   21.070000    8.890000
  Q      5.360000   20.760000    9.230000
  Q     17.260000    2.810000    8.830000
  Q     18.090000    2.310000   10.070000
  Q     17.650000    2.870000    9.560000
  Q     15.670000    5.580000    8.930000
  Q     14.850000    4.570000    8.090000
  Q     15.270000    5.320000    8.230000
  Q     12.940000    7.400000   18.920000
  Q     12.930000    5.890000   18.680000
  Q     12.810000    6.600000   19.120000
  Q      5.260000   14.970000   19.430000
  Q      4.390000   14.590000   20.660000
  Q      4.840000   14.440000   19.960000
  Q     14.000000    1.510000   18.660000
  Q     14.600000    2.910000   19.030000
  Q     14.520000    2.180000   18.600000
  Q     19.790000    8.820000   13.410000
  Q     19.070000    7.630000   12.870000
  Q     19.190000    8.230000   13.410000
  Q     12.020000    9.270000    4.680000
  Q     13.220000    9.130000    5.700000
  Q     12.420000    9.010000    5.400000
  Q      6.980000   13.540000   13.280000
  Q      6.540000   14.840000   12.450000
  Q      6.860000   14.370000   13.090000
  Q     18.070000   14.920000    4.610000
  Q     18.560000   15.590000    5.990000
  Q     18.340000   15.530000    5.120000
  Q     18.210000   11.860000   18.070000
  Q     18.960000   12.600000   16.820000
  Q     18.410000   12.500000   17.520000
  Q     18.110000    8.480000    4.270000
  Q     17.580000    7.430000    5.320000
  Q     18.010000    8.120000    5.040000
  Q     16.950000   12.770000   16.240000
  Q     17.120000   12.020000   14.840000
  Q     16.780000   12.580000   15.400000
  Q      3.080000    5.620000    9.950000
  Q      2.720000    4.920000    8.570000
  Q      2.910000    4.960000    9.420000
  Q     10.510000   11.000000   17.130000
  Q     10.530000    9.620000   16.470000
  Q     10.340000   10.180000   17.090000
  Q      8.780000    7.570000   18.610000
  Q      9.260000    8.740000   17.700000
  Q      8.720000    8.150000   17.980000
  Q      8.890000    2.910000    5.160000
  Q     10.380000    3.150000    5.380000
  Q      9.690000    2.660000    5.270000
  Q     12.790000   15.940000    1.900000
  Q     11.910000   16.550000    2.840000
  Q     12.490000   15.940000    2.640000
  Q      1.310000   12.630000   13.580000
  Q      0.780000   11.650000   14.620000
  Q      0.830000   12.010000   13.870000
  Q      8.140000    3.760000   14.850000
  Q      8.330000    5.010000   15.770000
  Q      7.930000    4.330000   15.470000
  Q     17.120000    5.910000   10.950000
  Q     16.810000    4.580000   10.330000
  Q     16.610000    5.290000   10.710000
  Q     13.480000    2.270000   15.200000
  Q     13.970000    2.320000   16.630000
  Q     13.390000    2.340000   16.040000
  Q      7.590000   21.270000    7.190000
  Q      6.860000   22.490000    7.470000
  Q      7.270000   21.840000    7.670000
  Q      7.580000   18.210000    2.210000
  Q      7.500000   19.770000    2.020000
  Q      7.640000   18.950000    1.770000
  Q     18.680000   18.820000   10.760000
  Q     20.070000   18.730000   10.010000
  Q     19.290000   18.470000   10.260000
  Q      7.050000    5.760000   19.060000
  Q      8.220000    4.840000   19.370000
  Q      7.720000    5.510000   19.480000
  Q      7.450000   14.630000   15.690000
  Q      8.670000   15.740000   15.740000
  Q      7.870000   15.400000   15.880000
  Q     10.250000   15.770000   19.600000
  Q     10.390000   17.210000   19.080000
  Q     10.550000   16.370000   19.100000
  Q     18.050000   11.580000    5.750000
  Q     18.520000   10.180000    5.610000
  Q     18.500000   10.900000    5.980000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.426385   23.905036   20.087789
   1 H     1.0000    0     1.008   18.160268   25.662481   20.068892
   2 H     1.0000    0     1.008   18.216960   22.185385   19.861022
   3 C     6.0000    0    12.011   20.843679   23.564885   22.544433
   4 H     1.0000    0     1.008   22.223179   25.095563   22.601125
   5 H     1.0000    0     1.008   19.596460   24.188495   23.980625
   6 C     6.0000    0    12.011   22.090899   20.994857   22.827892
   7 H     1.0000    0     1.008   23.319220   20.957063   24.566440
   8 H     1.0000    0     1.008   23.470399   20.484631   21.335008
   9 C     6.0000    0    12.011   20.276761   18.783878   22.752303
  10 H     1.0000    0     1.008   19.275207   18.708289   20.957063
  11 H     1.0000    0     1.008   18.953953   19.161823   24.301878
  12 O     8.0000    0    15.999   21.618467   16.535104   23.130248
  13 H     1.0000    0     1.008   21.486186   15.968186   24.887693
  14 O     8.0000    0    15.999   21.202727   24.094008   18.141371
  15 H     1.0000    0     1.008   20.125583   24.623132   16.742974
  16 O     8.0000    0    15.999   27.060878   26.248296   23.375912
  17 H     1.0000    0     1.008   27.571104   24.490851   23.130248
  18 H     1.0000    0     1.008   26.229399   26.002632   25.057769
  19 O     8.0000    0    15.999   14.550891   18.500419   19.766535
  20 H     1.0000    0     1.008   14.683172   19.199618   21.391700
  21 H     1.0000    0     1.008   13.530439   19.596460   18.746083
  22 O     8.0000    0    15.999   16.988638   18.538213   14.683172
  23 H     1.0000    0     1.008   17.385480   16.837460   14.343021
  24 H     1.0000    0     1.008   17.234302   18.632700   16.440617
  25 O     8.0000    0    15.999   15.117809   30.594666   18.500419
  26 H     1.0000    0     1.008   16.724076   30.821433   19.142926
  27 H     1.0000    0     1.008   14.815453   32.238728   17.744528
  28 O     8.0000    0    15.999   15.609138   15.401268   25.511303
  29 H     1.0000    0     1.008   15.798110   14.040665   24.339673
  30 H     1.0000    0     1.008   14.758761   14.739864   27.060878
  31 O     8.0000    0    15.999   13.020213   15.136706   29.649803
  32 H     1.0000    0     1.008   14.059562   15.817008   30.972611
  33 H     1.0000    0     1.008   11.999761   13.870590   30.689152
  34 O     8.0000    0    15.999   13.435953   25.492406   16.837460
  35 H     1.0000    0     1.008   13.757206   27.212056   17.120919
  36 H     1.0000    0     1.008   13.662720   25.284536   15.117809
  37 O     8.0000    0    15.999   19.993302   16.100467   28.251406
  38 H     1.0000    0     1.008   20.654707   14.418610   28.421481
  39 H     1.0000    0     1.008   18.443727   15.798110   27.287645
  40 O     8.0000    0    15.999   15.533549   12.906829   10.412391
  41 H     1.0000    0     1.008   14.966631   11.451740   11.338357
  42 H     1.0000    0     1.008   17.026432   13.303672   11.489535
  43 O     8.0000    0    15.999   21.297214   30.802536   20.314556
  44 H     1.0000    0     1.008   20.805885   32.578879   20.257864
  45 H     1.0000    0     1.008   21.372803   30.178926   18.689391
  46 O     8.0000    0    15.999   31.709605   28.459276   25.983734
  47 H     1.0000    0     1.008   31.615118   27.514413   27.514413
  48 H     1.0000    0     1.008   30.292310   27.741180   25.171152
  49 O     8.0000    0    15.999   18.953953   21.920823   10.847028
  50 H     1.0000    0     1.008   20.560220   21.599570    9.864370
  51 H     1.0000    0     1.008   18.859467   20.768090   12.302117
  52 O     8.0000    0    15.999   18.557111   35.073317   21.505083
  53 H     1.0000    0     1.008   17.215405   33.939481   22.355460
  54 H     1.0000    0     1.008   17.612248   35.942591   20.201172
  55 O     8.0000    0    15.999   12.321014   19.842124   28.591556
  56 H     1.0000    0     1.008   10.582466   19.861022   28.856118
  57 H     1.0000    0     1.008   12.661165   18.027987   28.345892
  58 O     8.0000    0    15.999   10.525775   30.141132   21.089344
  59 H     1.0000    0     1.008    9.316350   29.593111   19.861022
  60 H     1.0000    0     1.008   12.245425   30.103337   20.257864
  61 O     8.0000    0    15.999   29.328550   21.769645   22.128693
  62 H     1.0000    0     1.008   29.101782   19.917713   22.090899
  63 H     1.0000    0     1.008   30.859228   22.072001   23.224734
  64 O     8.0000    0    15.999    8.749432   18.179165   17.744528
  65 H     1.0000    0     1.008    8.806124   17.120919   19.275207
  66 H     1.0000    0     1.008    8.673843   19.766535   18.651597
  67 O     8.0000    0    15.999   24.717618   13.681617   19.823227
  68 H     1.0000    0     1.008   23.905036   12.604473   18.538213
  69 H     1.0000    0     1.008   23.432604   14.588686   20.881474
  70 O     8.0000    0    15.999   25.813659   26.418371   18.216960
  71 H     1.0000    0     1.008   26.172707   26.777419   19.974405
  72 H     1.0000    0     1.008   24.358570   25.265638   18.368138
  73 O     8.0000    0    15.999   13.983973   35.526851   18.916159
  74 H     1.0000    0     1.008   12.434398   36.037077   18.141371
  75 H     1.0000    0     1.008   13.549336   35.300084   20.635809
  76 O     8.0000    0    15.999   19.672049   13.983973   13.624925
  77 H     1.0000    0     1.008   20.049994   12.528884   14.777658
  78 H     1.0000    0     1.008   21.146035   14.853247   13.095802
  79 O     8.0000    0    15.999   16.761871   30.878125   23.999522
  80 H     1.0000    0     1.008   15.741419   29.404139   24.245186
  81 H     1.0000    0     1.008   18.538213   30.424591   24.112905
  82 O     8.0000    0    15.999   13.795001   13.190288   19.936611
  83 H     1.0000    0     1.008   15.571343   12.547782   19.898816
  84 H     1.0000    0     1.008   14.021768   14.966631   20.049994
  85 O     8.0000    0    15.999   20.333453   26.267193   13.322569
  86 H     1.0000    0     1.008   20.182275   24.831001   12.113145
  87 H     1.0000    0     1.008   22.128693   26.682933   13.341467
  88 O     8.0000    0    15.999   23.432604   12.396603   27.760077
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  90 H     1.0000    0     1.008   25.095563   12.226528   27.023084
  91 O     8.0000    0    15.999   26.304988   25.492406   28.893913
  92 H     1.0000    0     1.008   27.967947   24.755412   29.290755
  93 H     1.0000    0     1.008   26.456166   27.212056   29.385241
  94 O     8.0000    0    15.999    9.618706   16.251645   23.205837
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  97 O     8.0000    0    15.999   11.886377   19.464179   14.135151
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 506 Q     0.6645    0     0.000   21.977515   14.172946    4.100706
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 511 Q     0.6645    0     0.000   39.174023   27.590002   17.290994
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 514 Q     0.6645    0     0.000   16.119364   26.437269    3.042459
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 517 Q     0.6645    0     0.000   10.658055    8.938405   22.185385
 518 Q     0.6645    0     0.000   11.791891    6.557350   22.979070
 519 Q    -1.3290    0     0.000   10.601364    7.596699   22.960173
 520 Q     0.6645    0     0.000   10.185624   33.183591   34.487502
 521 Q     0.6645    0     0.000    7.974644   33.920584   32.654468
 522 Q    -1.3290    0     0.000    9.127377   34.166249   33.731611
 523 Q     0.6645    0     0.000   28.761632   11.319460   38.985050
 524 Q     0.6645    0     0.000   31.539529   11.791891   37.756728
 525 Q    -1.3290    0     0.000   30.254515   11.980864   38.777180
 526 Q     0.6645    0     0.000   30.575769   11.754097   28.931707
 527 Q     0.6645    0     0.000   30.897022   12.302117   31.822988
 528 Q    -1.3290    0     0.000   30.519077   11.413946   30.519077
 529 Q     0.6645    0     0.000    8.749432   39.873221   17.933501
 530 Q     0.6645    0     0.000   11.527329   39.816530   16.799665
 531 Q    -1.3290    0     0.000   10.128932   39.230715   17.442172
 532 Q     0.6645    0     0.000   32.616673    5.310130   16.686282
 533 Q     0.6645    0     0.000   34.185146    4.365267   19.029542
 534 Q    -1.3290    0     0.000   33.353666    5.423514   18.065782
 535 Q     0.6645    0     0.000   29.612009   10.544672   16.875254
 536 Q     0.6645    0     0.000   28.062433    8.636048   15.287884
 537 Q    -1.3290    0     0.000   28.856118   10.053343   15.552446
 538 Q     0.6645    0     0.000   24.453056   13.983973   35.753618
 539 Q     0.6645    0     0.000   24.434159   11.130487   35.300084
 540 Q    -1.3290    0     0.000   24.207392   12.472192   36.131564
 541 Q     0.6645    0     0.000    9.939959   28.289200   36.717379
 542 Q     0.6645    0     0.000    8.295898   27.571104   39.041742
 543 Q    -1.3290    0     0.000    9.146274   27.287645   37.718934
 544 Q     0.6645    0     0.000   26.456166    2.853486   35.262290
 545 Q     0.6645    0     0.000   27.590002    5.499103   35.961488
 546 Q    -1.3290    0     0.000   27.438823    4.119603   35.148906
 547 Q     0.6645    0     0.000   37.397680   16.667385   25.341227
 548 Q     0.6645    0     0.000   36.037077   14.418610   24.320775
 549 Q    -1.3290    0     0.000   36.263845   15.552446   25.341227
 550 Q     0.6645    0     0.000   22.714508   17.517761    8.843918
 551 Q     0.6645    0     0.000   24.982179   17.253200   10.771439
 552 Q    -1.3290    0     0.000   23.470399   17.026432   10.204521
 553 Q     0.6645    0     0.000   13.190288   25.586892   25.095563
 554 Q     0.6645    0     0.000   12.358809   28.043536   23.527090
 555 Q    -1.3290    0     0.000   12.963521   27.155365   24.736515
 556 Q     0.6645    0     0.000   34.147351   28.194714    8.711637
 557 Q     0.6645    0     0.000   35.073317   29.460830   11.319460
 558 Q    -1.3290    0     0.000   34.657577   29.347447    9.675398
 559 Q     0.6645    0     0.000   34.411913   22.412152   34.147351
 560 Q     0.6645    0     0.000   35.829207   23.810549   31.785194
 561 Q    -1.3290    0     0.000   34.789858   23.621577   33.108002
 562 Q     0.6645    0     0.000   34.222940   16.024878    8.069131
 563 Q     0.6645    0     0.000   33.221385   14.040665   10.053343
 564 Q    -1.3290    0     0.000   34.033968   15.344576    9.524220
 565 Q     0.6645    0     0.000   32.030858   24.131803   30.689152
 566 Q     0.6645    0     0.000   32.352111   22.714508   28.043536
 567 Q    -1.3290    0     0.000   31.709605   23.772755   29.101782
 568 Q     0.6645    0     0.000    5.820356   10.620261   18.802775
 569 Q     0.6645    0     0.000    5.140055    9.297453   16.194953
 570 Q    -1.3290    0     0.000    5.499103    9.373042   17.801220
 571 Q     0.6645    0     0.000   19.861022   20.786987   32.371009
 572 Q     0.6645    0     0.000   19.898816   18.179165   31.123789
 573 Q    -1.3290    0     0.000   19.539768   19.237412   32.295420
 574 Q     0.6645    0     0.000   16.591795   14.305227   35.167803
 575 Q     0.6645    0     0.000   17.498864   16.516206   33.448153
 576 Q    -1.3290    0     0.000   16.478412   15.401268   33.977276
 577 Q     0.6645    0     0.000   16.799665    5.499103    9.750987
 578 Q     0.6645    0     0.000   19.615357    5.952637   10.166727
 579 Q    -1.3290    0     0.000   18.311446    5.026672    9.958857
 580 Q     0.6645    0     0.000   24.169597   30.122235    3.590480
 581 Q     0.6645    0     0.000   22.506638   31.274968    5.366822
 582 Q    -1.3290    0     0.000   23.602679   30.122235    4.988877
 583 Q     0.6645    0     0.000    2.475541   23.867241   25.662481
 584 Q     0.6645    0     0.000    1.473986   22.015309   27.627796
 585 Q    -1.3290    0     0.000    1.568473   22.695611   26.210501
 586 Q     0.6645    0     0.000   15.382371    7.105370   28.062433
 587 Q     0.6645    0     0.000   15.741419    9.467528   29.800981
 588 Q    -1.3290    0     0.000   14.985528    8.182514   29.234063
 589 Q     0.6645    0     0.000   32.352111   11.168281   20.692501
 590 Q     0.6645    0     0.000   31.766296    8.654946   19.520871
 591 Q    -1.3290    0     0.000   31.388351    9.996651   20.238967
 592 Q     0.6645    0     0.000   25.473508    4.289678   28.723837
 593 Q     0.6645    0     0.000   26.399474    4.384165   31.426146
 594 Q    -1.3290    0     0.000   25.303433    4.421959   30.311207
 595 Q     0.6645    0     0.000   14.343021   40.194475   13.587131
 596 Q     0.6645    0     0.000   12.963521   42.499941   14.116254
 597 Q    -1.3290    0     0.000   13.738309   41.271619   14.494199
 598 Q     0.6645    0     0.000   14.324124   34.411913    4.176295
 599 Q     0.6645    0     0.000   14.172946   37.359886    3.817247
 600 Q    -1.3290    0     0.000   14.437508   35.810310    3.344815
 601 Q     0.6645    0     0.000   35.300084   35.564646   20.333453
 602 Q     0.6645    0     0.000   37.926804   35.394570   18.916159
 603 Q    -1.3290    0     0.000   36.452817   34.903242   19.388590
 604 Q     0.6645    0     0.000   13.322569   10.884823   36.018180
 605 Q     0.6645    0     0.000   15.533549    9.146274   36.603995
 606 Q    -1.3290    0     0.000   14.588686   10.412391   36.811865
 607 Q     0.6645    0     0.000   14.078460   27.646693   29.649803
 608 Q     0.6645    0     0.000   16.383926   29.744289   29.744289
 609 Q    -1.3290    0     0.000   14.872145   29.101782   30.008851
 610 Q     0.6645    0     0.000   19.369693   29.800981   37.038632
 611 Q     0.6645    0     0.000   19.634255   32.522187   36.055975
 612 Q    -1.3290    0     0.000   19.936611   30.934817   36.093769
 613 Q     0.6645    0     0.000   34.109557   21.883029   10.865925
 614 Q     0.6645    0     0.000   34.997728   19.237412   10.601364
 615 Q    -1.3290    0     0.000   34.959933   20.598015   11.300562

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.146254770982     0.00000000     0.00000000
 H      1   2   0     1.118972743189   108.93940661     0.00000000
 C      1   2   3     1.511588568361   113.21188748   242.07576218
 H      4   1   2     1.090825375576   105.50202689   290.93222630
 H      4   1   2     1.059292216530   105.71155170    35.81668719
 C      4   1   2     1.519111582472   114.02245750   167.87388083
 H      7   4   1     1.126632149373   110.31522758   172.54196299
 H      7   4   1     1.109008566243   115.69664756    58.21229108
 C      7   4   1     1.513968295573   114.44122052   299.83989833
 H     10   7   4     1.088577052854   111.11116644    60.83857362
 H     10   7   4     1.096540012950   104.12733756   301.99595735
 O     10   7   4     1.400071426749   109.36074623   182.32893353
 H     13  10   7     0.979693829724   111.07821908    98.99557826
 O      1   2   3     1.398034334342   109.18069411   121.77014390
 H     15   1   2     0.975141015443   100.75493654   313.82776603
 O      5   4   1     2.663418855531   144.83863029   229.07574529
 H     17   5   4     0.977087508875    91.55456071    17.93877985
 H     17   5   4     1.001299156097    71.62259055   281.42846772
 O     11  10   7     2.580503826775   133.33877999   233.19178837
 H     20  11  10     0.938829057923    71.77955481    23.06541256
 H     20  11  10     0.958957767579   131.08964746   122.22412095
 O     22  20  11     2.878367592925    86.84324974    58.86567275
 H     23  22  20     0.941541289589   118.07147851    49.67179147
 H     23  22  20     0.940372266711    48.61121160   328.54133743
 O      2   1   3     3.176963959506   164.80517308   261.41109483
 H     26   2   1     0.923309265631    62.87276942   268.97834835
 H     26   2   1     0.970824391947   158.03031178   313.87099427
 O     12  10   7     2.739087439276   117.04777355   188.57084845
 H     29  12  10     0.955405673000   109.16234979   355.61182810
 H     29  12  10     0.998699153900   137.52976860   146.64410975
 O     31  29  12     1.663550420035   151.77916641    53.06408437
 H     32  31  29     0.960260381355   109.32366131   280.65429974
 H     32  31  29     1.021273714535   130.77672170   159.25230896
 O     26   2   1     2.975987231155    58.89942085    74.43313926
 H     35  26   2     0.937816613203    10.93017163   195.63641853
 H     35  26   2     0.924445779914   111.11336754   249.50289503
 O     14  13  10     1.948691868921   152.25974489    12.55126604
 H     38  14  13     0.960572745814    84.52490311   158.49144346
 H     38  14  13     0.978825827203    81.82593792    55.81795186
 O     24  23  22     3.100516086073   134.34777635    99.27748097
 H     41  24  23     0.960728889958   107.11058173   234.86842401
 H     41  24  23     0.996544028129    39.13611597   154.74766713
 O     27  26   2     2.498179337037   169.31513635    47.73567539
 H     44  27  26     0.975756117070    74.35906232   138.39997044
 H     44  27  26     0.922008676749    79.16209941    24.81795147
 O     17   5   4     3.053669923224   158.68966563   249.17190128
 H     47  17   5     0.953205119583    98.09340676    61.64070340
 H     47  17   5     0.944351629426     1.29642235   134.62993709
 O     23  22  20     2.899413733843   129.11721344   219.19064240
 H     50  23  22     1.010841233825   123.91494435   158.62256868
 H     50  23  22     0.983615778645    18.34314976   114.81008032
 O     45  44  27     1.895811172032   145.82345610    56.14025005
 H     53  45  44     1.032763283623   100.29461127   346.63656199
 H     53  45  44     0.968349110600   114.00375800   236.85559607
 O     32  31  29     2.578875724032    91.28355938     3.70813544
 H     56  32  31     0.930644937664    96.86560091   132.39809356
 H     56  32  31     0.985342580020    20.23798010    25.68897423
 O     26   2   1     2.799892855093   103.97919844   141.97487056
 H     59  26   2     0.957183368013   105.90191874   257.55207893
 H     59  26   2     1.010989614190     7.04359072     1.47446620
 O     18  17   5     1.794268653240   161.15692335   138.88451225
 H     62  18  17     0.987522151650   137.68378310   190.40108686
 H     62  18  17     1.009009415219    96.83625338    68.36520688
 O     22  20  11     2.691523732015   118.14256743   173.74086597
 H     65  22  20     0.985190336940    88.15872513    23.41232675
 H     65  22  20     0.968297474953    72.51148247   119.21937581
 O     13  10   7     2.834113618047   131.15483196   282.77179964
 H     68  13  10     0.986002028395   118.78286049   282.70968642
 H     68  13  10     1.003194896319     7.31945838   280.78303559
 O     15   1   2     2.732782464815   128.44383833    86.32362270
 H     71  15   1     0.968039255402   106.11985026    12.56035436
 H     71  15   1     0.985596266227    12.85623714    82.34844178
 O     28  26   2     1.898841752227   136.45552044   244.06069401
 H     74  28  26     0.955719624158   108.51891448   238.52178679
 H     74  28  26     0.946255779375   104.72143837   348.98044947
 O     43  41  24     1.834802441681   176.85069063    70.66016384
 H     77  43  41     1.002496882788   112.10266310    51.95971709
 H     77  43  41     0.947839648886   122.76536118   191.40789444
 O     54  53  45     1.854427135263   143.21757748    30.65277044
 H     80  54  53     0.957548954362   148.02539719   220.61613316
 H     80  54  53     0.972008230418    96.86321652     6.88282536
 O     30  29  12     2.599038283673   132.03285082   273.26082259
 H     83  30  29     0.999799979996    72.14336699   144.14055648
 H     83  30  29     0.949526197638    73.76396308    34.65520984
 O     16  15   1     2.011243396509   140.82049387   160.78871256
 H     86  16  15     0.996794863550   104.10003931   101.90310344
 H     86  16  15     0.975192288731    98.14259540   354.24211470
 O     39  38  14     1.851566904003   143.80375671    41.79304039
 H     89  39  38     1.029611577246   101.21264331   120.21303553
 H     89  39  38     0.966747123089   148.51082546   356.94680731
 O     19  17   5     2.048267560647   152.80431155   166.40266522
 H     92  19  17     0.985190336940   106.31281761   336.24904104
 H     92  19  17     0.949789450352    98.43294975    83.83792333
 O     66  65  22     2.173223412353   155.95817731    45.35662709
 H     95  66  65     0.950263121456   137.04707063    53.17600040
 H     95  66  65     0.958853482029   115.97311164   265.71023315
 O     22  20  11     2.591408883214   134.66199032   100.13035493
 H     98  22  20     1.011978260636    66.99935048   103.05704645
 H     98  22  20     0.987623410010    67.14857084   340.80983907
 O     21  20  11     2.217972046713   148.14111380   129.71840253
 H    101  21  20     0.983564944475    76.05568191    23.46882177
 H    101  21  20     0.954463199919   100.54713804   120.92857220
 Q     41  24  23     1.825677956267    90.69438322    38.78964240
 Q    104  41  24     1.415273825095   143.96358034   145.26042969
 Q    104  41  24     0.799374755668   169.90340397   178.10957369
 Q     90  89  39     6.932827705922   136.05394652   298.66355999
 Q    107  90  89     1.577878322305    81.61072334   235.40645794
 Q    107  90  89     0.844393273303    97.14865560   250.32040978
 Q     93  92  19     4.639547391718   156.36730496   267.23875888
 Q    110  93  92     1.500866416441    75.56102498     9.57562640
 Q    111 110  93     0.813265024454    26.40081414   276.90433590
 Q     69  68  13     6.508425308782   120.93373080   239.14437114
 Q    113  69  68     1.493552811252    96.52721915   327.12828827
 Q    114 113  69     0.835463942968    27.12176517   330.70488178
 Q     65  22  20     2.094492778694   141.88107140   260.20010087
 Q    116  65  22     1.504526503588   119.84455062   193.12434307
 Q    116  65  22     0.822800097229   144.18602581   185.27998062
 Q     51  50  23     2.813058833370   146.63894626   238.50150821
 Q    119  51  50     1.508045092164    86.66616787   343.22623278
 Q    120 119  51     0.822860863087    24.71966646   315.22412857
 Q     57  56  32     4.541695718562   168.54402339    63.56401920
 Q    122  57  56     1.545736070615    48.54212492   219.99874820
 Q    123 122  57     0.841070746133    23.89969967   295.26845708
 Q    107  90  89     7.094716343872    93.20331172    51.94483476
 Q    125 107  90     1.497364351118    22.28365033   289.96312651
 Q    126 125 107     0.825711814134    25.65550053   156.17628695
 Q    119  51  50     3.885691701615    93.34140630   106.69048820
 Q    128 119  51     1.496963593412    95.82160299    98.11420299
 Q    129 128 119     0.834925146345    27.19391379   333.52461505
 Q     72  71  15     3.536495440404    86.92911296   156.11452800
 Q    131  72  71     1.544182631686    76.68383259   144.18277211
 Q    132 131  72     0.845990543682    25.41887100   211.92768193
 Q     47  17   5     3.333151661716   148.87296410   314.29049648
 Q    134  47  17     1.617745344608    81.50340053    88.32352187
 Q    134  47  17     0.855920557061    99.57603263   102.22421686
 Q    120 119  51     2.469372389900   137.30075392   127.88344420
 Q    137 120 119     1.543599689039   105.80848695   290.40825356
 Q    138 137 120     0.834326075345    22.32878327   333.31618867
 Q    129 128 119     2.372024451813   132.78277307   242.79856874
 Q    140 129 128     1.507945622362    91.00440201   288.79080638
 Q    140 129 128     0.829517932296    72.19991857   271.43739372
 Q    135 134  47     2.284053414437   132.10548391   320.58402975
 Q    143 135 134     1.504925247313    66.33689441   210.57443361
 Q    143 135 134     0.823164625090    45.31238628   192.28953547
 Q     86  16  15     2.264972406013   124.18752063   231.06423642
 Q    146  86  16     1.433701503103   159.04384109   306.04569169
 Q    146  86  16     0.805046582503   170.34863136   165.68409409
 Q     90  89  39     5.620338068124   119.08290636   117.87903266
 Q    149  90  89     1.583666631586   141.15393724   233.74915927
 Q    150 149  90     0.852818855326    22.16213197   230.78883346
 Q    125 107  90     4.894456047407   129.81209922   325.87311658
 Q    152 125 107     1.606798058251    58.64206565   212.76197398
 Q    153 152 125     0.859418407995    24.08409415   280.47844953
 Q     95  66  65     1.879920211073    76.46448730   166.89162214
 Q    155  95  66     1.559038165024   139.05803002   278.42869398
 Q    155  95  66     0.836779540859   161.81389769   263.99176004
 Q    148 146 147     5.857550682666   113.33393933   223.42638159
 Q    158 148 146     1.598843331912    82.98670861    47.23677510
 Q    159 158 148     0.858137518117    22.47686294   215.92776122
 Q     39  38  14     2.424891750161    98.41071694   208.80511836
 Q    161  39  38     1.491945039202    82.57855762   190.92008380
 Q    161  39  38     0.833846508657    65.75834106   169.16312000
 Q    154 153 152     3.979987437166   124.58178811   143.49908109
 Q    164 154 153     1.615363736129   108.81424231   247.26189179
 Q    165 164 154     0.870574522944    22.92699641   243.00955064
 Q    143 135 134     3.747866059506    87.87777764   291.32287965
 Q    167 143 135     1.482632793378   160.65863283   276.30434401
 Q    167 143 135     0.822070556583   152.52056505   349.31974974
 Q    167 143 135     2.445138032913    46.50702987   187.07459038
 Q    170 167 143     1.520098681007    76.88305122   125.00143663
 Q    170 167 143     0.838391316749    52.58627196   134.33658666
 Q    119  51  50     3.229210429811   166.16714662   119.26832796
 Q    173 119 121     1.597654530867   158.93522541   202.66416970
 Q    174 173 119     0.867698104181    23.34442152   206.80349235
 Q     91  89  39     3.342289634367   123.97571560   204.04444129
 Q    176  91  89     1.542886904475   142.84733771   264.67485534
 Q    177 176  91     0.834565755348    24.85204770   117.09981569
 Q     67  65  22     3.802893635115   128.66907938   160.55181960
 Q    179  67  65     1.537985695642    61.17405013   294.38417688
 Q    179  67  65     0.823043133742    38.15525743   296.18679850
 Q    137 120 119     4.952464033186   129.05331333   153.84281263
 Q    182 137 120     1.474381226142    41.38784836   120.88288693
 Q    182 137 120     0.803554602998    30.28423219    78.21352953
 Q     98  22  20     1.730982380037   104.60655663   246.54465550
 Q    185  98  22     1.653390456002   154.23668008    85.48419738
 Q    186 185  98     0.899499861034    24.10842765   180.10831001
 Q     51  50  23     2.421507794743   111.37660160   114.15051940
 Q    188  51  50     1.566971601530    77.62162874   299.18066543
 Q    189 188  51     0.853346354067    25.75850213   271.53186587
 Q     90  89  39     2.544975441925   138.80398343   133.12785668
 Q    191  90  89     1.564768353463    67.82290723   118.12468435
 Q    191  90  89     0.852936105462    53.35810846   140.64795496
 Q    164 154 153     3.090388325114    80.15474222   145.75430880
 Q    194 164 154     1.509171958393    62.44960320   289.49960133
 Q    195 194 164     0.832946576918    26.94456041   163.73177954
 Q     64  62  18     2.259955751779   162.65300490   239.32701572
 Q    197  64  62     1.559903843190    84.08490128   257.82738189
 Q    197  64  62     0.825227241431    61.08633258   249.31204345
 Q     82  80  54     2.785569959631   132.56817589    40.57574188
 Q    200  82  80     1.476854766048    60.09549945   208.92444930
 Q    200  82  80     0.815168694198    60.92385984   178.74093633
 Q     71  15   1     1.745193399025   117.48121415   117.11135410
 Q    203  71  15     1.497898527938   143.43444702   272.82308769
 Q    204 203  71     0.836062198643    27.39437920   216.40662970
 Q    117 116  65     2.118584433059   141.64642477    69.45625876
 Q    206 117 116     1.588363938145    65.14167514   308.78508288
 Q    206 117 116     0.858079250419    64.73832590   283.42112181
 Q    170 167 143     2.467610179911   145.15967319    97.58260554
 Q    209 170 167     1.518321441593    76.94831672   190.96524252
 Q    210 209 170     0.824742384021    27.66170416    81.63711336
 Q    112 111 110     3.291519405989   115.89845514   137.27427475
 Q    212 112 111     1.467617116281    16.33470274    74.14070194
 Q    212 112 111     0.796492310070    43.69307832    67.77884190
 Q     47  17   5     2.412384712271   110.89037892   268.98745641
 Q    215  47  17     1.586095835692    83.93004879   215.46089210
 Q    215  47  17     0.854868410927   101.55810480   199.57749790
 Q    187 186 185     2.129929576301   121.91339143   216.85860931
 Q    218 187 186     1.436175476744   144.39560152    81.16552855
 Q    218 187 186     0.792148975888   167.15516838    36.74325404
 Q    115 114 113     2.021707199374   138.48803514   143.07455764
 Q    221 115 114     1.641036257978   119.22039002   169.67904957
 Q    221 115 114     0.877895210148   140.61099120   177.28455957
 Q    183 182 137     2.838749724791   104.59560176   157.35076689
 Q    224 183 182     1.499366532906   109.97494225    52.04518441
 Q    224 183 182     0.819145896651   114.16989410    24.14511614
 Q    210 209 170     2.064969733434   124.92580665   154.02976538
 Q    227 210 209     1.442601816164    98.68647223   176.28491580
 Q    228 227 210     0.802745289616    27.81927536   242.72735887
 Q    222 221 115     2.987942435858    91.07859793   282.26331544
 Q    230 222 221     1.657256769484    73.68194027   211.43129893
 Q    230 222 221     0.860871651293    87.28592580   194.54656803
 Q    193 191  90     3.631266996518    88.78452538   134.15961051
 Q    233 193 191     1.501332741267   106.14761733    87.93808590
 Q    233 193 191     0.827163828996    82.71457621    73.72343747
 Q    192 191  90     3.407374355717   127.49235142   221.53649201
 Q    236 192 191     1.655324741554   153.56591180   343.45465222
 Q    236 192 191     0.870976463517   156.81679842    33.53542614
 Q    211 210 209     2.430102878481   107.76765896   157.03505565
 Q    239 211 210     1.464718402970   160.84269070   145.06234361
 Q    239 211 210     0.803679040414   168.64581942   276.98329672
 Q    198 197  64     4.270960079420    80.45199109   103.48004313
 Q    242 198 197     1.524631102923    71.96027739   356.13409447
 Q    242 198 197     0.841724420461    46.62543869   348.68138789
 Q    197  64  62     4.123978661438   148.79047353   170.54502822
 Q    245 197  64     1.481654480640     8.95694314   268.12196316
 Q    246 245 197     0.808826310156    27.62345420    37.77182930
 Q    184 182 137     1.879734023738   107.59123235   238.44532620
 Q    248 184 182     1.536424420530   133.56798350   188.45680177
 Q    249 248 184     0.849176071260    25.82433333   170.61998893
 Q    125 107  90     3.787571781498    84.22284417    74.02954843
 Q    251 125 107     1.547578754054    87.00950083   276.14292020
 Q    251 125 107     0.837317144217   110.43159610   270.32746963
 Q    231 230 222     2.227666940995   164.79032805   100.24811718
 Q    254 231 230     1.545088994201    75.25560407   285.01726946
 Q    254 231 230     0.825166649835    68.12098868   260.18550372
 Q    111 110  93     2.710461215365   138.06649311   106.26211612
 Q    257 111 110     1.475330471454    57.02249290    14.33179744
 Q    258 257 111     0.823468275042    28.22841497    39.73920392
 Q    252 251 125     3.675663205464   107.27383045   154.11491846
 Q    260 252 251     1.626622267154    51.55706911   157.94493986
 Q    261 260 252     0.864927742647    21.53491439   277.31210996
 Q    137 120 119     3.214389522133   104.17220305    93.48183380
 Q    263 137 120     1.589308025526   103.09558573   273.54734357
 Q    263 137 120     0.857496355677   122.27664101   287.06047591
 Q    147 146  86     2.904014462774   120.43564273   263.00181685
 Q    266 147 146     1.573181489848    54.76400345   305.86136050
 Q    267 266 147     0.849529281426    23.48037495   163.35171618
 Q    164 154 153     2.293752384195    31.75543021   269.99474863
 Q    269 164 154     1.502730847491   120.04902900   141.52078577
 Q    269 164 154     0.832646383527   113.64844559   169.68200173
 Q    162 161  39     2.741824210266   114.26063870   133.98533447
 Q    272 162 161     1.513604968279    70.54849205   139.18440435
 Q    273 272 162     0.826377637645    24.38797626   324.30019848
 Q    241 239 240     2.185406140744    89.80426886    99.59039875
 Q    275 241 239     1.574611063088   145.57197039   312.24796811
 Q    275 241 239     0.840476055578   164.27069808   281.13994990
 Q    273 272 162     3.998624763591   102.78751140   261.35075827
 Q    278 273 272     1.566971601530    33.43374800   136.08320022
 Q    278 273 272     0.843089556334    36.18916758    92.71110571
 Q    157 155  95     5.398647978892   116.36135409   187.27384611
 Q    281 157 155     1.545218431161    14.90791978   330.02540870
 Q    281 157 155     0.849117188614    39.45660338   341.87536080
 Q    271 269 164     1.963313525650    91.16720368    92.55288059
 Q    284 271 269     1.583035059624   156.49919830   279.95244504
 Q    285 284 271     0.859185660960    24.44482878   129.85084313
 Q    216 215  47     2.049024157984   114.55170562   110.90330558
 Q    287 216 215     1.556245481921    77.00037720   167.33475078
 Q    288 287 216     0.838689453850    25.30149730    74.94489077
 Q    176  91  89     2.284578735785    70.28777571   137.29328006
 Q    290 176  91     1.552224210609    87.07430282   321.41838421
 Q    291 290 176     0.838570211729    24.14197299    37.23374420
 Q    280 278 273     4.162607355973    95.00215034   162.03981524
 Q    293 280 278     1.589119252920    27.32068912   199.56957018
 Q    293 280 278     0.853814968245    14.93092825   257.10077889
 Q    283 281 157     1.902787429010   103.02725914   140.43869426
 Q    296 283 281     1.512944149663   141.00454079   173.64153152
 Q    297 296 283     0.806845710158    24.96012624   138.69652387
 Q    254 231 230     3.074215347044   110.36308844   164.22265962
 Q    299 254 231     1.512977197449    48.99466868   157.68866247
 Q    300 299 254     0.829156197589    24.50455225    69.29877469
 Q    272 162 161     2.671385408360   107.81104369   311.00060523
 Q    302 272 162     1.536912489376   150.58777852   161.25917998
 Q    303 302 272     0.838629834909    24.52675183   319.72465976
 Q    279 278 273     2.667245770453   107.55320037   136.13221062
 Q    305 279 278     1.497798384296    87.49367343   180.82275191
 Q    305 279 278     0.814186710773    70.89436519   202.94728275
 Q    242 198 197     3.452824930401    66.67825903   213.52913299
 Q    308 242 198     1.588395416765   114.67503108   256.62161016
 Q    309 308 242     0.855862138431    23.74140701   132.40523892
 Q    250 249 248     3.266619047272    91.48319873   206.72296076
 Q    311 250 249     1.434085074185    17.75010125    98.93149072
 Q    312 311 250     0.812526922631    29.36661289   215.76960375
 Q    219 218 187     3.158876382513   100.16303922   307.07254933
 Q    314 219 218     1.481924424524    84.60173774    26.61806140
 Q    315 314 219     0.812957563468    25.63027643   199.06027536
 Q    225 224 183     2.457437689953   137.53518296    52.16277354
 Q    317 225 224     1.535252422242    55.13488952   149.21895853
 Q    318 317 225     0.825227241431    22.11788969   351.91059168
 Q     60  59  26     2.291571513176   140.28599048   262.86541196
 Q    320  60  59     1.497497913187    71.24575487   223.04423566
 Q    320  60  59     0.817496177361    53.73598507   202.72244474
 Q    244 242 198     2.034379512284   108.19513145    29.98500054
 Q    323 244 242     1.580031645253   127.29597964    64.56134962
 Q    324 323 244     0.861684396981    24.93297349   232.30022224
 Q    205 204 203     1.769547964877    85.24264671   247.65721258
 Q    326 205 204     1.548579994705   150.08551038   277.54849374
 Q    326 205 204     0.850058821494   167.14184293   334.06072014
 Q    172 170 167     3.261656021103   118.36629232    92.79823667
 Q    329 172 170     1.509900658984    23.40399785   359.91948294
 Q    330 329 172     0.836241591886    25.68298563   201.06406572
 Q    223 221 115     2.050609665441   127.24749758   195.02341439
 Q    332 223 221     1.644293161209   137.84688432    56.92765320
 Q    332 223 221     0.864754300365   157.24042934    72.13690470
 Q    306 305 279     3.286228841697   135.60313005   283.20523414
 Q    335 306 305     1.509536352659    63.12699610   263.20991444
 Q    336 335 306     0.836958780347    26.45704751    53.33993043
 Q    222 221 115     2.738119792851   147.82524614    14.02692500
 Q    338 222 221     1.536001302083    60.42504607    39.88419459
 Q    338 222 221     0.845754101379    38.04243435    54.94284552
 Q    297 296 283     2.729267300944   112.60986908   291.00239311
 Q    341 297 296     1.463420650394    77.80359887   229.14536546
 Q    341 297 296     0.806659779585    60.48848330   207.72089756
 Q    118 116  65     2.122851855406    85.27434613   151.33990220
 Q    344 118 116     1.551966494484   123.33521702   317.21283089
 Q    345 344 118     0.841130192063    23.60277259   200.50636248
 Q    224 183 182     3.522413945010    85.82773365   271.73411885
 Q    347 224 183     1.611024518746    93.73742471     5.52746230
 Q    347 224 183     0.874128137060    88.70475068   342.90287280
 Q    336 335 306     2.382771495549   130.41653431   264.27420725
 Q    350 336 335     1.518057969908    82.67151349   131.12946060
 Q    350 336 335     0.839404550857    65.52618255   150.75695518
 Q     89  39  38     1.820933826365    99.71938618   241.36629838
 Q    353  89  39     1.519506498834   157.58122559   191.14925094
 Q    354 353  89     0.826801064344    24.76384625   192.96588456
 Q    110  93  92     2.362223528797   144.03344238   183.14635174
 Q    356 110  93     1.589308025526    70.47265864   356.41440722
 Q    356 110  93     0.859011059300    48.66840751   348.30473486
 Q    106 104 105     1.965782287030   100.44199669    94.34183885
 Q    359 106 104     1.510430402236   121.44590521    67.65919143
 Q    360 359 106     0.831925477432    25.31482355   181.60923476
 Q    236 192 191     2.472104366729    90.96728891   201.83856403
 Q    362 236 192     1.495794103478    77.26883994   100.74182250
 Q    363 362 236     0.822496200599    24.71381092   246.95802898
 Q    351 350 336     1.963389925613   109.31810247    37.49529053
 Q    365 351 350     1.537205256301   159.06524378    46.23008678
 Q    365 351 350     0.845517592957   164.35800866   131.50159610
 Q    184 182 137     2.239955356698   132.00917289   323.32296728
 Q    368 184 182     1.615085137075   155.74620177   331.04109068
 Q    368 184 182     0.865390085453   154.75501357    23.85584263
 Q    200  82  80     3.260138033888   157.73916563   311.34919055
 Q    371 200  82     1.565758602084    52.24031363    27.81983941
 Q    372 371 200     0.846522297403    23.59919935   312.84004219
 Q    130 129 128     1.895679297772   102.76080321   123.72926860
 Q    374 130 129     1.576990805300   134.01440158    46.78390943
 Q    375 374 130     0.880284045067    26.42105678   164.91172623
 Q     68  13  10     2.076487418695    99.59669921   102.58959987
 Q    377  68  13     1.527023248022   151.30774679   277.89478570
 Q    378 377  68     0.831504660239    24.44579197   102.39264948
 Q     59  26   2     1.923408432965   118.88980739   144.93002115
 Q    380  59  26     1.565439235486   122.20721230   319.18384987
 Q    381 380  59     0.848822714116    25.80256780   193.32209327
 Q    159 158 148     2.654562110782   135.97002618   335.90086561
 Q    383 159 158     1.481789458729   135.72338628   302.17039201
 Q    383 159 158     0.816945530620   147.25465627   265.05413056
 Q    277 275 241     2.049512137071    90.16630963   155.52154505
 Q    386 277 275     1.438818960120   148.16208128   203.98941764
 Q    386 277 275     0.794103267844   156.15475732   265.40233791
 Q    194 164 154     3.601888393607   148.27280409    49.79922374
 Q    389 194 164     1.483677862610    81.14100574   202.76190869
 Q    390 389 194     0.826317130405    26.56059815   209.57673720
 Q    194 164 154     2.430246901037   102.23485095    62.20873356
 Q    392 194 164     1.399714256554   154.70104364   258.74390406
 Q    393 392 194     0.792338311582    28.99942074   296.09413693
 Q    202 200  82     2.514378650880    93.44601394   290.74607120
 Q    395 202 200     1.590628806479   162.78636928   297.90306487
 Q    395 202 200     0.856737999624   163.38290258   205.74211324
 Q    214 212 112     2.159722204359   108.28139041   220.18338468
 Q    398 214 212     1.575404709908   157.94234248    31.08253503
 Q    399 398 214     0.852408352845    24.06174774   190.93777091
 Q    224 183 182     1.985472236018    62.57257442   232.94115818
 Q    401 224 183     1.490972836775   100.42187988   290.84464739
 Q    402 401 224     0.834925146345    27.51953738    33.66805616
 Q    221 115 114     1.997473404078   107.54400821   276.18865102
 Q    404 221 115     1.600687352358   108.56562405    43.26178607
 Q    405 404 221     0.860755482120    23.79297199   217.25119660
 Q    261 260 252     3.322484010496   115.66495994   232.58909743
 Q    407 261 260     1.493251485852   129.64566420   306.26658665
 Q    407 261 260     0.814923309275   111.16995813   287.88858991
 Q    179  67  65     2.188287001287   166.42088879   133.76299736
 Q    410 179 181     1.645144370564    83.83526437   234.44082556
 Q    411 410 179     0.880965379569    22.60232814    40.20200536
 Q    362 236 192     2.475419156426    84.21330188   248.71468415
 Q    413 362 236     1.562081944073    63.93563612   323.78505316
 Q    414 413 362     0.826861536172    23.57754663   297.90187907
 Q    400 399 398     1.952459986786   111.74198584   112.33555627
 Q    416 400 399     1.526630276131   131.57289716   305.37994117
 Q    416 400 399     0.833906469576   156.47099990   306.26564338
 Q    289 288 287     2.151697004692   103.03102507   176.45976059
 Q    419 289 288     1.567864790089   142.65278832   299.06135801
 Q    419 289 288     0.854283325367   163.22100686   268.62727092
 Q     42  41  24     2.392279247914   120.65081173   171.12955032
 Q    422  42  41     1.518683640526    75.21735331   193.28218689
 Q    423 422  42     0.834565755348    25.22284169   307.61065616
 Q    409 407 261     2.034133722251   105.34613855   250.85825747
 Q    425 409 407     1.608539710421   121.54298651   209.26576719
 Q    426 425 409     0.857729561109    22.99077689   178.74543058
 Q    375 374 130     2.472286391177   114.51623534    13.67533808
 Q    428 375 374     1.594396437527    72.99197651   218.26214857
 Q    429 428 375     0.853287759200    22.81905729    36.50441076
 Q    343 341 297     2.123511243201   115.49464656   270.70815653
 Q    431 343 341     1.473125928086   157.78023661   231.37347214
 Q    432 431 343     0.819573059587    26.57275925   137.23669624
 Q    240 239 211     2.530316185776   129.42924192   137.60405938
 Q    434 240 239     1.553898323572   106.35101144    50.49370862
 Q    434 240 239     0.836660026534   117.95470342    73.61514018
 Q     67  65  22     2.196815877583   164.08147946   114.70846656
 Q    437  67  65     1.581739548725    78.19967909   268.27156573
 Q    437  67  65     0.842555636145    65.79127019   246.39595935
 Q    320  60  59     2.338247206777   135.29621667   333.30972143
 Q    440 320  60     1.575499920660    66.67041900   122.75998134
 Q    440 320  60     0.846699474430    51.08648750   142.89252035
 Q    238 236 192     1.946175737183    95.83744788   357.95628722
 Q    443 238 236     1.410390016981   125.67576698   276.93506145
 Q    444 443 238     0.790506166959    27.31556000   194.98928821
 Q    165 164 154     1.958877229435   136.30303003    51.07478340
 Q    446 165 164     1.463420650394    90.99140153   146.81864992
 Q    446 165 164     0.811233628494    70.24179595   127.83269240
 Q     53  45  44     1.705579080547   121.73146635    97.97879824
 Q    449  53  45     1.617096162880   152.09995252   290.25807530
 Q    450 449  53     0.866717947201    23.11987058   148.63000179
 Q    293 280 278     2.306685934409   149.80453360   184.74998533
 Q    452 293 280     1.646663292844    51.30929828   151.67749149
 Q    453 452 293     0.876184911991    23.79871196    90.63167564
 Q    373 372 371     2.222093607389   146.34126182   179.66262892
 Q    455 373 372     1.498999666444   149.67956998    95.29546886
 Q    456 455 373     0.820853214649    26.11966290   153.38068943
 Q    147 146  86     2.334673424700   163.48282028   352.52197287
 Q    458 147 146     1.562721984231    68.76070641   140.85505644
 Q    458 147 146     0.851821577562    62.57439041   115.05144573
 Q     94  92  19     2.174235497824   142.32138519    28.72828945
 Q    461  94  92     1.548257084595    66.54081107   259.47440863
 Q    461  94  92     0.846522297403    58.13340831   232.59118118
 Q     81  80  54     2.820088651089    90.70869020   269.59590372
 Q    464  81  80     1.594804063200    89.88661834    96.58603511
 Q    465 464  81     0.848115558164    23.93133865   201.82212990
 Q    133 132 131     1.921353689460   124.18990975   156.88279381
 Q    467 133 132     1.494456422918   129.80525231   346.23027863
 Q    468 467 133     0.824803006784    26.92652600   192.06633462
 Q    466 465 464     2.052364490046    89.44699490    97.18373519
 Q    470 466 465     1.561729810178   156.08666738    25.88512264
 Q    470 466 465     0.834865258590   137.74875022   354.21410629
 Q    219 218 187     2.263537055142   149.10588175   353.50609700
 Q    473 219 218     1.595775673458    85.78319627   243.55062779
 Q    474 473 219     0.836958780347    23.37316103    61.96684320
 Q    220 218 219     2.178646368734    96.37078679    97.59397573
 Q    476 220 218     1.510662106495   136.83356777    83.05708897
 Q    476 220 218     0.837854402626   161.93433794    94.76295532
 Q    441 440 320     2.305645245913   111.24708772   248.78125422
 Q    479 441 440     1.551869839903    60.45439305   261.71347425
 Q    480 479 441     0.840476055578    25.09398637   312.14829514
 Q    158 148 146     2.066954281062    48.46354875   236.13282391
 Q    482 158 148     1.425833089811   146.73420582     8.11021987
 Q    483 482 158     0.804549563420    27.62278582    47.64788332
 Q    254 231 230     2.299065027354    83.15394034    71.80921878
 Q    485 254 231     1.567832899259    62.70760481   214.51930884
 Q    485 254 231     0.847407812095    54.96652583   240.28079070
 Q     34  32  31     2.075596299862   174.44583076   167.09767301
 Q    488  34  32     1.483677862610    68.88436488   223.03082772
 Q    488  34  32     0.806101730553    62.42549855   248.40471155
 Q    470 466 465     3.396763165132    87.73269217   132.38783648
 Q    491 470 466     1.533688364695    92.49297078    22.69332277
 Q    492 491 470     0.849823511089    26.72821123   132.53944098
 Q    124 123 122     1.979368586191   102.59427041   126.60937221
 Q    494 124 123     1.586789210954   148.56615524   274.44945673
 Q    494 124 123     0.841605608346   171.72403622   268.46498152
 Q    382 381 380     3.148475821727   140.95162061   192.66954433
 Q    497 382 381     1.495125412800    24.93721812    70.84838606
 Q    497 382 381     0.837018518314    52.53531100    81.00018035
 Q    266 147 146     2.567664308277   109.62115849   148.94941629
 Q    500 266 147     1.530849437404    58.71326521   307.28182513
 Q    500 266 147     0.836241591886    42.66849547   332.01044374
 Q    394 393 392     2.409834019181    98.59625637   114.28395594
 Q    503 394 393     1.482261785246    88.56104011   209.55823001
 Q    503 394 393     0.807650914690   112.02544830   197.06850047
 Q    190 189 188     1.869144189195   110.82669577   205.30981881
 Q    506 190 189     1.504293854272   145.56371871     7.46910597
 Q    507 506 190     0.836719785830    26.21591200   209.72032404
 Q    328 326 327     1.774542194483    98.25177955    98.37011723
 Q    509 328 326     1.563745503591   130.65292838   280.58825797
 Q    510 509 328     0.866429454716    26.02446609   186.30980271
 Q    467 133 132     2.718400264862    91.83886770   114.82719344
 Q    512 467 133     1.605366001882    80.27192476   351.01536110
 Q    513 512 467     0.865216735853    23.76618388   146.52538688
 Q    316 315 314     1.990828973066   111.92802330   129.47641405
 Q    515 316 315     1.575468184382   147.93138227   275.19495138
 Q    516 515 316     0.854809920392    23.62011498   202.89738535
 Q    452 293 280     2.461503605522   123.06482220    10.13446193
 Q    518 452 293     1.457394936179    76.58634708    51.79503639
 Q    518 452 293     0.820426718239    48.12578946    56.04518260
 Q    154 153 152     1.932511319501    84.76278901   260.46908239
 Q    521 154 153     1.569044295105   140.87829207   165.44365020
 Q    522 521 154     0.844926032266    23.48598450   204.83381579
 Q    234 233 193     2.382456715242    73.70176239    76.47787881
 Q    524 234 233     1.626622267154   115.54777038   216.51001086
 Q    524 234 233     0.871033868457   128.91954186   196.82350307
 Q    259 258 257     2.095471307367   125.04714778   138.92646377
 Q    527 259 258     1.566492898165   116.52608785    79.77531124
 Q    528 527 259     0.858487041253    24.26557877   174.23598164
 Q    479 441 440     2.008307745342   118.30506673     7.71791718
 Q    530 479 441     1.588017632144    77.14599011   149.23026421
 Q    530 479 441     0.846226919922    67.12232145   127.72780132
 Q    114 113  69     3.556487030765   117.96897936   317.16183627
 Q    533 114 113     1.573689931340    78.37276926   166.25763002
 Q    533 114 113     0.829819257429    90.27762312   146.02920477
 Q    333 332 223     2.483123033601    98.58793454   317.74855002
 Q    536 333 332     1.548579994705    56.28659180    57.08820751
 Q    536 333 332     0.847112743382    47.95256445    88.58285075
 Q    400 399 398     2.137615493956   121.52376178   199.48813429
 Q    539 400 399     1.528986592485   157.18172670    58.85867629
 Q    539 400 399     0.834805366538   163.71536888   342.18217642
 Q    154 153 152     2.137334788937   112.24237219   174.01421528
 Q    542 154 153     1.553769609691   150.79966463     5.28596527
 Q    543 542 154     0.845576726264    24.50375489   214.04218208
 Q    151 150 149     2.347125902034   115.46694232   108.95549363
 Q    545 151 150     1.567450158697   151.63179013   250.15808532
 Q    545 151 150     0.850235261560   144.78994596   207.77624407
 Q    325 324 323     2.041763943261   129.68222172   196.87772857
 Q    548 325 324     1.492012064294   139.16945171   218.43244581
 Q    549 548 325     0.816088230524    26.25471752   209.87080960
 Q    506 190 189     2.281622229906    71.97681551   271.79872157
 Q    551 506 190     1.581138830084   142.50858502   204.91418982
 Q    552 551 506     0.862786184405    23.69299134   233.24758559
 Q    101  21  20     1.853024554613   156.47982985   311.44117744
 Q    554 101  21     1.603901493235   130.13580290    33.63997954
 Q    555 554 101     0.856095789033    20.87072841   196.36066594
 Q    175 174 173     2.221395957501   109.81207851   215.38957586
 Q    557 175 174     1.610403676101   131.84478800   254.31601017
 Q    557 175 174     0.839702328209   154.83001488   255.54041736
 Q    357 356 110     2.378949347927   118.43653489    56.61683078
 Q    560 357 356     1.634808857329    56.34533311   193.07904887
 Q    560 357 356     0.867236991831    78.68467856   191.86026726
 Q    129 128 119     2.940085032784   126.68590863   100.11595458
 Q    563 129 128     1.576673713867    57.34425270   106.97943955
 Q    563 129 128     0.855862138431    60.82881681    80.06895517
 Q    562 560 357     1.960331604602   110.11987399   108.61549629
 Q    566 562 560     1.597310239121   115.36341383   264.14559147
 Q    567 566 562     0.861858457057    23.57042132   193.28506400
 Q    157 155  95     2.002423531624   121.50433836   144.32526401
 Q    569 157 155     1.588710168659   170.36547788   248.89591238
 Q    569 157 155     0.863365507766   161.71172048   134.82027001
 Q    399 398 214     2.158332689833   133.79397493    21.32534219
 Q    572 399 398     1.529836592581    72.63275997   108.92368771
 Q    572 399 398     0.838391316749    66.60862441   135.75042868
 Q    161  39  38     2.226274915638   127.24513522   302.61995428
 Q    575 161  39     1.558011553231    71.05333459    29.23259709
 Q    576 575 161     0.847407812095    24.19427044    74.25498031
 Q    424 423 422     2.324413904622   122.28681252   228.93376029
 Q    578 424 423     1.525155729754   132.21937448   261.70789832
 Q    578 424 423     0.845340168216   153.64578920   288.03696755
 Q    160 159 158     2.490823157111    90.72912749   100.62986341
 Q    581 160 159     1.424815777566    82.83422261   269.13366932
 Q    581 160 159     0.798498591107   109.11799292   288.52242153
 Q    391 390 389     2.151023012429    99.20074566   109.87203298
 Q    584 391 390     1.524106295506   128.44543494   327.30574263
 Q    585 584 391     0.833426661441    24.12319915   145.62314298
 Q    337 336 335     1.882338970536   152.98979340   207.40694935
 Q    587 337 336     1.563649577111   132.84214026   149.75313888
 Q    588 587 337     0.844037913840    24.38966246   170.69694952
 Q    310 309 308     2.052145219033   106.79175444   138.17800419
 Q    590 310 309     1.499799986665   123.64174670   321.25546965
 Q    591 590 310     0.829759001156    26.06551265   196.31928056
 Q    178 177 176     2.182131985009   101.71276971   238.40039415
 Q    593 178 177     1.512448346225   121.35485104    38.44570292
 Q    594 593 178     0.827586853448    25.80138107   156.74477331
 Q    313 312 311     1.974791128196   105.27767696   236.89953540
 Q    596 313 312     1.449034161088   141.96995499   135.49479401
 Q    597 596 313     0.794103267844    25.76351389   154.54121198
 Q    268 267 266     1.940257714841   110.11642626   110.61484635
 Q    599 268 267     1.573562836368   148.62194906   325.88687907
 Q    599 268 267     0.863017960416   162.07517001    19.18160758
 Q    287 216 215     2.480342718255    84.81268242    45.15257813
 Q    602 287 216     1.581992414647    71.53643372   150.95056152
 Q    603 602 287     0.859360227146    23.33504073    53.08282227
 Q    490 488  34     1.990803857742   112.46032880   124.16648358
 Q    605 490 488     1.520328911782   128.59075212   148.22325997
 Q    605 490 488     0.829337084665   151.18387391   164.90922289
 Q    286 285 284     1.922238278674   135.36772472   160.54331304
 Q    608 286 285     1.650151508196   135.14498117   242.58549594
 Q    609 608 286     0.880454428122    22.07250874   232.95611929
 Q    209 170 167     2.312855378099   112.09678523    91.17307225
 Q    611 209 170     1.537400403278    84.74288123   331.38170785
 Q    611 209 170     0.836660026534    64.30533183   346.37891328
 Q    175 174 173     2.152905014161    87.57933147   107.58520869
 Q    614 175 174     1.483408237809   124.32611563   324.24308274
 Q    615 614 175     0.809753048775    27.11241413   149.77621150

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.166107596857     0.00000000     0.00000000
 H      1   2   0     2.114552035950   108.93940661     0.00000000
 C      1   2   3     2.856488421369   113.21188748   242.07576218
 H      4   1   2     2.061361219770   105.50202689   290.93222630
 H      4   1   2     2.001772185035   105.71155170    35.81668719
 C      4   1   2     2.870704857739   114.02245750   167.87388083
 H      7   4   1     2.129026215985   110.31522758   172.54196299
 H      7   4   1     2.095722470372   115.69664756    58.21229108
 C      7   4   1     2.860985454072   114.44122052   299.83989833
 H     10   7   4     2.057112505565   111.11116644    60.83857362
 H     10   7   4     2.072160319362   104.12733756   301.99595735
 O     10   7   4     2.645751564485   109.36074623   182.32893353
 H     13  10   7     1.851353033272   111.07821908    98.99557826
 O      1   2   3     2.641902017726   109.18069411   121.77014390
 H     15   1   2     1.842749461142   100.75493654   313.82776603
 O      5   4   1     5.033132216876   144.83863029   229.07574529
 H     17   5   4     1.846427800650    91.55456071    17.93877985
 H     17   5   4     1.892181183149    71.62259055   281.42846772
 O     11  10   7     4.876445520140   133.33877999   233.19178837
 H     20  11  10     1.774129806041    71.77955481    23.06541256
 H     20  11  10     1.812167554721   131.08964746   122.22412095
 O     22  20  11     5.439326463382    86.84324974    58.86567275
 H     23  22  20     1.779255181101   118.07147851    49.67179147
 H     23  22  20     1.777046048019    48.61121160   328.54133743
 O      2   1   3     6.003591820804   164.80517308   261.41109483
 H     26   2   1     1.744801648954    62.87276942   268.97834835
 H     26   2   1     1.834592224911   158.03031178   313.87099427
 O     12  10   7     5.176125117095   117.04777355   188.57084845
 H     29  12  10     1.805455068764   109.16234979   355.61182810
 H     29  12  10     1.887267891049   137.52976860   146.64410975
 O     31  29  12     3.143654703837   151.77916641    53.06408437
 H     32  31  29     1.814629138016   109.32366131   280.65429974
 H     32  31  29     1.929927628244   130.77672170   159.25230896
 O     26   2   1     5.623800844930    58.89942085    74.43313926
 H     35  26   2     1.772216562796    10.93017163   195.63641853
 H     35  26   2     1.746949349696   111.11336754   249.50289503
 O     14  13  10     3.682493951660   152.25974489    12.55126604
 H     38  14  13     1.815219421297    84.52490311   158.49144346
 H     38  14  13     1.849712746223    81.82593792    55.81795186
 O     24  23  22     5.859126276496   134.34777635    99.27748097
 H     41  24  23     1.815514490967   107.11058173   234.86842401
 H     41  24  23     1.883195293559    39.13611597   154.74766713
 O     27  26   2     4.720874780421   169.31513635    47.73567539
 H     44  27  26     1.843911834761    74.35906232   138.39997044
 H     44  27  26     1.742343892154    79.16209941    24.81795147
 O     17   5   4     5.770599858285   158.68966563   249.17190128
 H     47  17   5     1.801296625464    98.09340676    61.64070340
 H     47  17   5     1.784565953738     1.29642235   134.62993709
 O     23  22  20     5.479097905894   129.11721344   219.19064240
 H     50  23  22     1.910213096804   123.91494435   158.62256868
 H     50  23  22     1.858764442643    18.34314976   114.81008032
 O     45  44  27     3.582563916768   145.82345610    56.14025005
 H     53  45  44     1.951639767217   100.29461127   346.63656199
 H     53  45  44     1.829914621060   114.00375800   236.85559607
 O     32  31  29     4.873368851838    91.28355938     3.70813544
 H     56  32  31     1.758664060106    96.86560091   132.39809356
 H     56  32  31     1.862027624329    20.23798010    25.68897423
 O     26   2   1     5.291030700448   103.97919844   141.97487056
 H     59  26   2     1.808814425488   105.90191874   257.55207893
 H     59  26   2     1.910493495058     7.04359072     1.47446620
 O     18  17   5     3.390676365303   161.15692335   138.88451225
 H     62  18  17     1.866146417800   137.68378310   190.40108686
 H     62  18  17     1.906751461311    96.83625338    68.36520688
 O     22  20  11     5.086242736458   118.14256743   173.74086597
 H     65  22  20     1.861739926602    88.15872513    23.41232675
 H     65  22  20     1.829817043828    72.51148247   119.21937581
 O     13  10   7     5.355698570526   131.15483196   282.77179964
 H     68  13  10     1.863273801158   118.78286049   282.70968642
 H     68  13  10     1.895763612990     7.31945838   280.78303559
 O     15   1   2     5.164210442083   128.44383833    86.32362270
 H     71  15   1     1.829329079596   106.11985026    12.56035436
 H     71  15   1     1.862507021784    12.85623714    82.34844178
 O     28  26   2     3.588290883364   136.45552044   244.06069401
 H     74  28  26     1.806048350472   108.51891448   238.52178679
 H     74  28  26     1.788164275658   104.72143837   348.98044947
 O     43  41  24     3.467274124628   176.85069063    70.66016384
 H     77  43  41     1.894444558579   112.10266310    51.95971709
 H     77  43  41     1.791157355266   122.76536118   191.40789444
 O     54  53  45     3.504359420959   143.21757748    30.65277044
 H     80  54  53     1.809505283567   148.02539719   220.61613316
 H     80  54  53     1.836829355407    96.86321652     6.88282536
 O     30  29  12     4.911470567719   132.03285082   273.26082259
 H     83  30  29     1.889348150892    72.14336699   144.14055648
 H     83  30  29     1.794344470519    73.76396308    34.65520984
 O     16  15   1     3.800699208059   140.82049387   160.78871256
 H     86  16  15     1.883669303809   104.10003931   101.90310344
 H     86  16  15     1.842846353613    98.14259540   354.24211470
 O     39  38  14     3.498954367199   143.80375671    41.79304039
 H     89  39  38     1.945683905311   101.21264331   120.21303553
 H     89  39  38     1.826887303394   148.51082546   356.94680731
 O     19  17   5     3.870664738618   152.80431155   166.40266522
 H     92  19  17     1.861739926602   106.31281761   336.24904104
 H     92  19  17     1.794841946053    98.43294975    83.83792333
 O     66  65  22     4.106797077173   155.95817731    45.35662709
 H     95  66  65     1.795737054718   137.04707063    53.17600040
 H     95  66  65     1.811970483592   115.97311164   265.71023315
 O     22  20  11     4.897053090285   134.66199032   100.13035493
 H     98  22  20     1.912361766084    66.99935048   103.05704645
 H     98  22  20     1.866337768369    67.14857084   340.80983907
 O     21  20  11     4.191359740980   148.14111380   129.71840253
 H    101  21  20     1.858668379983    76.05568191    23.46882177
 H    101  21  20     1.803674052753   100.54713804   120.92857220
 Q     41  24  23     3.450031346082    90.69438322    38.78964240
 Q    104  41  24     2.674479933937   143.96358034   145.26042969
 Q    104  41  24     1.510599366584   169.90340397   178.10957369
 Q     90  89  39    13.101145697854   136.05394652   298.66355999
 Q    107  90  89     2.981757901808    81.61072334   235.40645794
 Q    107  90  89     1.595672035869    97.14865560   250.32040978
 Q     93  92  19     8.767473955696   156.36730496   267.23875888
 Q    110  93  92     2.836226490673    75.56102498     9.57562640
 Q    111 110  93     1.536848170515    26.40081414   276.90433590
 Q     69  68  13    12.299141396681   120.93373080   239.14437114
 Q    113  69  68     2.822405779815    96.52721915   327.12828827
 Q    114 113  69     1.578798046976    27.12176517   330.70488178
 Q     65  22  20     3.958017741207   141.88107140   260.20010087
 Q    116  65  22     2.843143053008   119.84455062   193.12434307
 Q    116  65  22     1.554866846727   144.18602581   185.27998062
 Q     51  50  23     5.315910793677   146.63894626   238.50150821
 Q    119  51  50     2.849792221794    86.66616787   343.22623278
 Q    120 119  51     1.554981677556    24.71966646   315.22412857
 Q     57  56  32     8.582561091684   168.54402339    63.56401920
 Q    122  57  56     2.921017848786    48.54212492   219.99874820
 Q    123 122  57     1.589393369443    23.89969967   295.26845708
 Q    107  90  89    13.407070887773    93.20331172    51.94483476
 Q    125 107  90     2.829608546310    22.28365033   289.96312651
 Q    126 125 107     1.560369194256    25.65550053   156.17628695
 Q    119  51  50     7.342893156903    93.34140630   106.69048820
 Q    128 119  51     2.828851223999    95.82160299    98.11420299
 Q    129 128 119     1.577779868917    27.19391379   333.52461505
 Q     72  71  15     6.683007856225    86.92911296   156.11452800
 Q    131  72  71     2.918082274644    76.68383259   144.18277211
 Q    132 131  72     1.598690439447    25.41887100   211.92768193
 Q     47  17   5     6.298743803468   148.87296410   314.29049648
 Q    134  47  17     3.057095655735    81.50340053    88.32352187
 Q    134  47  17     1.617455445239    99.57603263   102.22421686
 Q    120 119  51     4.666437539577   137.30075392   127.88344420
 Q    137 120 119     2.916980672689   105.80848695   290.40825356
 Q    138 137 120     1.576647788791    22.32878327   333.31618867
 Q    129 128 119     4.482476596892   132.78277307   242.79856874
 Q    140 129 128     2.849604251109    91.00440201   288.79080638
 Q    140 129 128     1.567561715215    72.19991857   271.43739372
 Q    135 134  47     4.316235428533   132.10548391   320.58402975
 Q    143 135 134     2.843896569445    66.33689441   210.57443361
 Q    143 135 134     1.555555704553    45.31238628   192.28953547
 Q     86  16  15     4.280177548253   124.18752063   231.06423642
 Q    146  86  16     2.709303198656   159.04384109   306.04569169
 Q    146  86  16     1.521317565980   170.34863136   165.68409409
 Q     90  89  39    10.620899728806   119.08290636   117.87903266
 Q    149  90  89     2.992696221128   141.15393724   233.74915927
 Q    150 149  90     1.611594078411    22.16213197   230.78883346
 Q    125 107  90     9.249181504114   129.81209922   325.87311658
 Q    152 125 107     3.036408282611    58.64206565   212.76197398
 Q    153 152 125     1.624065425560    24.08409415   280.47844953
 Q     95  66  65     3.552534352551    76.46448730   166.89162214
 Q    155  95  66     2.946155164226   139.05803002   278.42869398
 Q    155  95  66     1.581284166692   161.81389769   263.99176004
 Q    148 146 147    11.069166605802   113.33393933   223.42638159
 Q    158 148 146     3.021376028360    82.98670861    47.23677510
 Q    159 158 148     1.621644894484    22.47686294   215.92776122
 Q     39  38  14     4.582381312210    98.41071694   208.80511836
 Q    161  39  38     2.819367530955    82.57855762   190.92008380
 Q    161  39  38     1.575741539089    65.75834106   169.16312000
 Q    154 153 152     7.521086272691   124.58178811   143.49908109
 Q    164 154 153     3.052595067951   108.81424231   247.26189179
 Q    165 164 154     1.645147427534    22.92699641   243.00955064
 Q    143 135 134     7.082440439086    87.87777764   291.32287965
 Q    167 143 135     2.801769936655   160.65863283   276.30434401
 Q    167 143 135     1.553488214701   152.52056505   349.31974974
 Q    167 143 135     4.620641241841    46.50702987   187.07459038
 Q    170 167 143     2.872570203639    76.88305122   125.00143663
 Q    170 167 143     1.584329981713    52.58627196   134.33658666
 Q    119  51  50     6.102323341145   166.16714662   119.26832796
 Q    173 119 121     3.019129519957   158.93522541   202.66416970
 Q    174 173 119     1.639711783826    23.34442152   206.80349235
 Q     91  89  39     6.316012069198   123.97571560   204.04444129
 Q    176  91  89     2.915633705071   142.84733771   264.67485534
 Q    177 176  91     1.577100718357    24.85204770   117.09981569
 Q     67  65  22     7.186427486800   128.66907938   160.55181960
 Q    179  67  65     2.906371762652    61.17405013   294.38417688
 Q    179  67  65     1.555326119177    38.15525743   296.18679850
 Q    137 120 119     9.358800710816   129.05331333   153.84281263
 Q    182 137 120     2.786176734403    41.38784836   120.88288693
 Q    182 137 120     1.518498133319    30.28423219    78.21352953
 Q     98  22  20     3.271082640914   104.60655663   246.54465550
 Q    185  98  22     3.124455154284   154.23668008    85.48419738
 Q    186 185  98     1.699808394854    24.10842765   180.10831001
 Q     51  50  23     4.575986563219   111.37660160   114.15051940
 Q    188  51  50     2.961147186523    77.62162874   299.18066543
 Q    189 188  51     1.612590906567    25.75850213   271.53186587
 Q     90  89  39     4.809306602793   138.80398343   133.12785668
 Q    191  90  89     2.956983651072    67.82290723   118.12468435
 Q    191  90  89     1.611815649056    53.35810846   140.64795496
 Q    164 154 153     5.839987581933    80.15474222   145.75430880
 Q    194 164 154     2.851921690357    62.44960320   289.49960133
 Q    195 194 164     1.574040914563    26.94456041   163.73177954
 Q     64  62  18     4.270697445643   162.65300490   239.32701572
 Q    197  64  62     2.947791058881    84.08490128   257.82738189
 Q    197  64  62     1.559453484556    61.08633258   249.31204345
 Q     82  80  54     5.263964350581   132.56817589    40.57574188
 Q    200  82  80     2.790851047408    60.09549945   208.92444930
 Q    200  82  80     1.540445584980    60.92385984   178.74093633
 Q     71  15   1     3.297937574884   117.48121415   117.11135410
 Q    203  71  15     2.830617994207   143.43444702   272.82308769
 Q    204 203  71     1.579928586360    27.39437920   216.40662970
 Q    117 116  65     4.003544370070   141.64642477    69.45625876
 Q    206 117 116     3.001572844091    65.14167514   308.78508288
 Q    206 117 116     1.621534784493    64.73832590   283.42112181
 Q    170 167 143     4.663107445308   145.15967319    97.58260554
 Q    209 170 167     2.869211707871    76.94831672   190.96524252
 Q    210 209 170     1.558537236836    27.66170416    81.63711336
 Q    112 111 110     6.220070241806   115.89845514   137.27427475
 Q    212 112 111     2.773394419226    16.33470274    74.14070194
 Q    212 112 111     1.505152333806    43.69307832    67.77884190
 Q     47  17   5     4.558746435851   110.89037892   268.98745641
 Q    215  47  17     2.997286751611    83.93004879   215.46089210
 Q    215  47  17     1.615467177192   101.55810480   199.57749790
 Q    187 186 185     4.024983583747   121.91339143   216.85860931
 Q    218 187 186     2.713978331299   144.39560152    81.16552855
 Q    218 187 186     1.496944621694   167.15516838    36.74325404
 Q    115 114 113     3.820472929793   138.48803514   143.07455764
 Q    221 115 114     3.101109103414   119.22039002   169.67904957
 Q    221 115 114     1.658981521460   140.61099120   177.28455957
 Q    183 182 137     5.364459542599   104.59560176   157.35076689
 Q    224 183 182     2.833392121560   109.97494225    52.04518441
 Q    224 183 182     1.547961408396   114.16989410    24.14511614
 Q    210 209 170     3.902227271027   124.92580665   154.02976538
 Q    227 210 209     2.726122352848    98.68647223   176.28491580
 Q    228 227 210     1.516968752669    27.81927536   242.72735887
 Q    222 221 115     5.646392907693    91.07859793   282.26331544
 Q    230 222 221     3.131761427912    73.68194027   211.43129893
 Q    230 222 221     1.626811657400    87.28592580   194.54656803
 Q    193 191  90     6.862100142566    88.78452538   134.15961051
 Q    233 193 191     2.837107716884   106.14761733    87.93808590
 Q    233 193 191     1.563113104689    82.71457621    73.72343747
 Q    192 191  90     6.439004368052   127.49235142   221.53649201
 Q    236 192 191     3.128110424241   153.56591180   343.45465222
 Q    236 192 191     1.645906985138   156.81679842    33.53542614
 Q    211 210 209     4.592228917582   107.76765896   157.03505565
 Q    239 211 210     2.767916644928   160.84269070   145.06234361
 Q    239 211 210     1.518733285954   168.64581942   276.98329672
 Q    198 197  64     8.070944879015    80.45199109   103.48004313
 Q    242 198 197     2.881135239783    71.96027739   356.13409447
 Q    242 198 197     1.590628634904    46.62543869   348.68138789
 Q    197  64  62     7.793190252254   148.79047353   170.54502822
 Q    245 197  64     2.799921193507     8.95694314   268.12196316
 Q    246 245 197     1.528460216104    27.62345420    37.77182930
 Q    184 182 137     3.552182509480   107.59123235   238.44532620
 Q    248 184 182     2.903421380270   133.56798350   188.45680177
 Q    249 248 184     1.604710214160    25.82433333   170.61998893
 Q    125 107  90     7.157473379599    84.22284417    74.02954843
 Q    251 125 107     2.924500015838    87.00950083   276.14292020
 Q    251 125 107     1.582300089808   110.43159610   270.32746963
 Q    231 230 222     4.209680436070   164.79032805   100.24811718
 Q    254 231 230     2.919795051575    75.25560407   285.01726946
 Q    254 231 230     1.559338983034    68.12098868   260.18550372
 Q    111 110  93     5.122029393656   138.06649311   106.26211612
 Q    257 111 110     2.787970548077    57.02249290    14.33179744
 Q    258 257 111     1.556129519801    28.22841497    39.73920392
 Q    252 251 125     6.945996818858   107.27383045   154.11491846
 Q    260 252 251     3.073870608258    51.55706911   157.94493986
 Q    261 260 252     1.634476559233    21.53491439   277.31210996
 Q    137 120 119     6.074315884578   104.17220305    93.48183380
 Q    263 137 120     3.003356910686   103.09558573   273.54734357
 Q    263 137 120     1.620433273066   122.27664101   287.06047591
 Q    147 146  86     5.487792023589   120.43564273   263.00181685
 Q    266 147 146     2.972882174767    54.76400345   305.86136050
 Q    267 266 147     1.605377684642    23.48037495   163.35171618
 Q    164 154 153     4.334563825157    31.75543021   269.99474863
 Q    269 164 154     2.839749754753   120.04902900   141.52078577
 Q    269 164 154     1.573473631265   113.64844559   169.68200173
 Q    162 161  39     5.181296864757   114.26063870   133.98533447
 Q    272 162 161     2.860298864991    70.54849205   139.18440435
 Q    273 272 162     1.561627418346    24.38797626   324.30019848
 Q    241 239 240     4.129819097395    89.80426886    99.59039875
 Q    275 241 239     2.975583676679   145.57197039   312.24796811
 Q    275 241 239     1.588269567161   164.27069808   281.13994990
 Q    273 272 162     7.556305715502   102.78751140   261.35075827
 Q    278 273 272     2.961147186523    33.43374800   136.08320022
 Q    278 273 272     1.593208367841    36.18916758    92.71110571
 Q    157 155  95    10.201966173554   116.36135409   187.27384611
 Q    281 157 155     2.920039651982    14.90791978   330.02540870
 Q    281 157 155     1.604598942086    39.45660338   341.87536080
 Q    271 269 164     3.710124878502    91.16720368    92.55288059
 Q    284 271 269     2.991502723086   156.49919830   279.95244504
 Q    285 284 271     1.623625597407    24.44482878   129.85084313
 Q    216 215  47     3.872094500377   114.55170562   110.90330558
 Q    287 216 215     2.940877757983    77.00037720   167.33475078
 Q    288 287 216     1.584893379185    25.30149730    74.94489077
 Q    176  91  89     4.317228142013    70.28777571   137.29328006
 Q    290 176  91     2.933278656493    87.07430282   321.41838421
 Q    291 290 176     1.584668044233    24.14197299    37.23374420
 Q    280 278 273     7.866187905835    95.00215034   162.03981524
 Q    293 280 278     3.003000182160    27.32068912   199.56957018
 Q    293 280 278     1.613476459027    14.93092825   257.10077889
 Q    283 281 157     3.595747131898   103.02725914   140.43869426
 Q    296 283 281     2.859050098782   141.00454079   173.64153152
 Q    297 296 283     1.524717424527    24.96012624   138.69652387
 Q    254 231 230     5.809425082611   110.36308844   164.22265962
 Q    299 254 231     2.859112550046    48.99466868   157.68866247
 Q    300 299 254     1.566878135686    24.50455225    69.29877469
 Q    272 162 161     5.048186819954   107.81104369   311.00060523
 Q    302 272 162     2.904343696724   150.58777852   161.25917998
 Q    303 302 272     1.584780715714    24.52675183   319.72465976
 Q    279 278 273     5.040364038016   107.55320037   136.13221062
 Q    305 279 278     2.830428750149    87.49367343   180.82275191
 Q    305 279 278     1.538589905240    70.89436519   202.94728275
 Q    242 198 197     6.524893506834    66.67825903   213.52913299
 Q    308 242 198     3.001632330062   114.67503108   256.62161016
 Q    309 308 242     1.617345050027    23.74140701   132.40523892
 Q    250 249 248     6.173015383195    91.48319873   206.72296076
 Q    311 250 249     2.710028042954    17.75010125    98.93149072
 Q    312 311 250     1.535453360210    29.36661289   215.76960375
 Q    219 218 187     5.969411253862   100.16303922   307.07254933
 Q    314 219 218     2.800431313519    84.60173774    26.61806140
 Q    315 314 219     1.536267153455    25.63027643   199.06027536
 Q    225 224 183     4.643884225187   137.53518296    52.16277354
 Q    317 225 224     2.901206624477    55.13488952   149.21895853
 Q    318 317 225     1.559453484556    22.11788969   351.91059168
 Q     60  59  26     4.330442576198   140.28599048   262.86541196
 Q    320  60  59     2.829860942042    71.24575487   223.04423566
 Q    320  60  59     1.544843890740    53.73598507   202.72244474
 Q    244 242 198     3.844420130677   108.19513145    29.98500054
 Q    323 244 242     2.985827092457   127.29597964    64.56134962
 Q    324 323 244     1.628347524167    24.93297349   232.30022224
 Q    205 204 203     3.343961034455    85.24264671   247.65721258
 Q    326 205 204     2.926392086461   150.08551038   277.54849374
 Q    326 205 204     1.606378370348   167.14184293   334.06072014
 Q    172 170 167     6.163636622941   118.36629232    92.79823667
 Q    329 172 170     2.853298734907    23.40399785   359.91948294
 Q    330 329 172     1.580267590459    25.68298563   201.06406572
 Q    223 221 115     3.875090675255   127.24749758   195.02341439
 Q    332 223 221     3.107263758565   137.84688432    56.92765320
 Q    332 223 221     1.634148800821   157.24042934    72.13690470
 Q    306 305 279     6.210072524200   135.60313005   283.20523414
 Q    335 306 305     2.852610295724    63.12699610   263.20991444
 Q    336 335 306     1.581622880237    26.45704751    53.33993043
 Q    222 221 115     5.174296530357   147.82524614    14.02692500
 Q    338 222 221     2.902621802283    60.42504607    39.88419459
 Q    338 222 221     1.598243628248    38.04243435    54.94284552
 Q    297 296 283     5.157567745050   112.60986908   291.00239311
 Q    341 297 296     2.765464247970    77.80359887   229.14536546
 Q    341 297 296     1.524366066665    60.48848330   207.72089756
 Q    118 116  65     4.011608629604    85.27434613   151.33990220
 Q    344 118 116     2.932791643596   123.33521702   317.21283089
 Q    345 344 118     1.589505705972    23.60277259   200.50636248
 Q    224 183 182     6.656397686374    85.82773365   271.73411885
 Q    347 224 183     3.044395135462    93.73742471     5.52746230
 Q    347 224 183     1.651862784998    88.70475068   342.90287280
 Q    336 335 306     4.502785566301   130.41653431   264.27420725
 Q    350 336 335     2.868713818542    82.67151349   131.12946060
 Q    350 336 335     1.586244716688    65.52618255   150.75695518
 Q     89  39  38     3.441066239823    99.71938618   241.36629838
 Q    353  89  39     2.871451141511   157.58122559   191.14925094
 Q    354 353  89     1.562427578844    24.76384625   192.96588456
 Q    110  93  92     4.463955536531   144.03344238   183.14635174
 Q    356 110  93     3.003356910686    70.47265864   356.41440722
 Q    356 110  93     1.623295648087    48.66840751   348.30473486
 Q    106 104 105     3.714790161400   100.44199669    94.34183885
 Q    359 106 104     2.854299804575   121.44590521    67.65919143
 Q    360 359 106     1.572111316178    25.31482355   181.60923476
 Q    236 192 191     4.671600227588    90.96728891   201.83856403
 Q    362 236 192     2.826641208308    77.26883994   100.74182250
 Q    363 362 236     1.554292565323    24.71381092   246.95802898
 Q    351 350 336     3.710269253509   109.31810247    37.49529053
 Q    365 351 350     2.904896946033   159.06524378    46.23008678
 Q    365 351 350     1.597796692101   164.35800866   131.50159610
 Q    184 182 137     4.232902176369   132.00917289   323.32296728
 Q    368 184 182     3.052068592038   155.74620177   331.04109068
 Q    368 184 182     1.635350260516   154.75501357    23.85584263
 Q    200  82  80     6.160768042828   157.73916563   311.34919055
 Q    371 200  82     2.958854949770    52.24031363    27.81983941
 Q    372 371 200     1.599695308349    23.59919935   312.84004219
 Q    130 129 128     3.582314710533   102.76080321   123.72926860
 Q    374 130 129     2.980080737728   134.01440158    46.78390943
 Q    375 374 130     1.663495765238    26.42105678   164.91172623
 Q     68  13  10     3.923992541867    99.59669921   102.58959987
 Q    377  68  13     2.885655738893   151.30774679   277.89478570
 Q    378 377  68     1.571316086932    24.44579197   102.39264948
 Q     59  26   2     3.634715181978   118.88980739   144.93002115
 Q    380  59  26     2.958251434364   122.20721230   319.18384987
 Q    381 380  59     1.604042465932    25.80256780   193.32209327
 Q    159 158 148     5.016395394862   135.97002618   335.90086561
 Q    383 159 158     2.800176265129   135.72338628   302.17039201
 Q    383 159 158     1.543803319203   147.25465627   265.05413056
 Q    277 275 241     3.873016647211    90.16630963   155.52154505
 Q    386 277 275     2.718973790920   148.16208128   203.98941764
 Q    386 277 275     1.500637698276   156.15475732   265.40233791
 Q    194 164 154     6.806582628867   148.27280409    49.79922374
 Q    389 194 164     2.803744831295    81.14100574   202.76190869
 Q    390 389 194     1.561513076232    26.56059815   209.57673720
 Q    194 164 154     4.592501080771   102.23485095    62.20873356
 Q    392 194 164     2.645076610632   154.70104364   258.74390406
 Q    393 392 194     1.497302414303    28.99942074   296.09413693
 Q    202 200  82     4.751487047141    93.44601394   290.74607120
 Q    395 202 200     3.005852824971   162.78636928   297.90306487
 Q    395 202 200     1.619000187813   163.38290258   205.74211324
 Q    214 212 112     4.081283491587   108.28139041   220.18338468
 Q    398 214 212     2.977083451816   157.94234248    31.08253503
 Q    399 398 214     1.610818341144    24.06174774   190.93777091
 Q    224 183 182     3.751998772579    62.57257442   232.94115818
 Q    401 224 183     2.817530334620   100.42187988   290.84464739
 Q    402 401 224     1.577779868917    27.51953738    33.66805616
 Q    221 115 114     3.774677693499   107.54400821   276.18865102
 Q    404 221 115     3.024860721989   108.56562405    43.26178607
 Q    405 404 221     1.626592129479    23.79297199   217.25119660
 Q    261 260 252     6.278584864169   115.66495994   232.58909743
 Q    407 261 260     2.821836357332   129.64566420   306.26658665
 Q    407 261 260     1.539981874679   111.16995813   287.88858991
 Q    179  67  65     4.135263134851   166.42088879   133.76299736
 Q    410 179 181     3.108872311129    83.83526437   234.44082556
 Q    411 410 179     1.664783300852    22.60232814    40.20200536
 Q    362 236 192     4.677864272307    84.21330188   248.71468415
 Q    413 362 236     2.951907073042    63.93563612   323.78505316
 Q    414 413 362     1.562541854038    23.57754663   297.90187907
 Q    400 399 398     3.689614662465   111.74198584   112.33555627
 Q    416 400 399     2.884913129640   131.57289716   305.37994117
 Q    416 400 399     1.575854848803   156.47099990   306.26564338
 Q    289 288 287     4.066118062046   103.03102507   176.45976059
 Q    419 289 288     2.962835068286   142.65278832   299.06135801
 Q    419 289 288     1.614361525719   163.22100686   268.62727092
 Q     42  41  24     4.520752614421   120.65081173   171.12955032
 Q    422  42  41     2.869896164660    75.21735331   193.28218689
 Q    423 422  42     1.577100718357    25.22284169   307.61065616
 Q    409 407 261     3.843955654829   105.34613855   250.85825747
 Q    425 409 407     3.039699528232   121.54298651   209.26576719
 Q    426 425 409     1.620873967464    22.99077689   178.74543058
 Q    375 374 130     4.671944203945   114.51623534    13.67533808
 Q    428 375 374     3.012972615826    72.99197651   218.26214857
 Q    429 428 375     1.612480178315    22.81905729    36.50441076
 Q    343 341 297     4.012854691952   115.49464656   270.70815653
 Q    431 343 341     2.783804564862   157.78023661   231.37347214
 Q    432 431 343     1.548768629358    26.57275925   137.23669624
 Q    240 239 211     4.781604623345   129.42924192   137.60405938
 Q    434 240 239     2.936442271511   106.35101144    50.49370862
 Q    434 240 239     1.581058317349   117.95470342    73.61514018
 Q     67  65  22     4.151380375281   164.08147946   114.70846656
 Q    437  67  65     2.989054562282    78.19967909   268.27156573
 Q    437  67  65     1.592199404906    65.79127019   246.39595935
 Q    320  60  59     4.418646854215   135.29621667   333.30972143
 Q    440 320  60     2.977263374062    66.67041900   122.75998134
 Q    440 320  60     1.600030124408    51.08648750   142.89252035
 Q    238 236 192     3.677739151758    95.83744788   357.95628722
 Q    443 238 236     2.665250874111   125.67576698   276.93506145
 Q    444 443 238     1.493840162728    27.31556000   194.98928821
 Q    165 164 154     3.701741493607   136.30303003    51.07478340
 Q    446 165 164     2.765464247970    90.99140153   146.81864992
 Q    446 165 164     1.533009388481    70.24179595   127.83269240
 Q     53  45  44     3.223077361979   121.73146635    97.97879824
 Q    449  53  45     3.055868880057   152.09995252   290.25807530
 Q    450 449  53     1.637859555564    23.11987058   148.63000179
 Q    293 280 278     4.359004693001   149.80453360   184.74998533
 Q    452 293 280     3.111742658256    51.30929828   151.67749149
 Q    453 452 293     1.655749526336    23.79871196    90.63167564
 Q    373 372 371     4.199148361903   146.34126182   179.66262892
 Q    455 373 372     2.832698844419   149.67956998    95.29546886
 Q    456 455 373     1.551187771836    26.11966290   153.38068943
 Q    147 146  86     4.411893384827   163.48282028   352.52197287
 Q    458 147 146     2.953116573655    68.76070641   140.85505644
 Q    458 147 146     1.609709496557    62.57439041   115.05144573
 Q     94  92  19     4.108709641538   142.32138519    28.72828945
 Q    461  94  92     2.925781874789    66.54081107   259.47440863
 Q    461  94  92     1.599695308349    58.13340831   232.59118118
 Q     81  80  54     5.329195223937    90.70869020   269.59590372
 Q    464  81  80     3.013742916713    89.88661834    96.58603511
 Q    465 464  81     1.602706134848    23.93133865   201.82212990
 Q    133 132 131     3.630832279478   124.18990975   156.88279381
 Q    467 133 132     2.824113358394   129.80525231   346.23027863
 Q    468 467 133     1.558651797257    26.92652600   192.06633462
 Q    466 465 464     3.878406813171    89.44699490    97.18373519
 Q    470 466 465     2.951241636418   156.08666738    25.88512264
 Q    470 466 465     1.577666697460   137.74875022   354.21410629
 Q    219 218 187     4.277465128201   149.10588175   353.50609700
 Q    473 219 218     3.015578994009    85.78319627   243.55062779
 Q    474 473 219     1.581622880237    23.37316103    61.96684320
 Q    220 218 219     4.117044979570    96.37078679    97.59397573
 Q    476 220 218     2.854737662168   136.83356777    83.05708897
 Q    476 220 218     1.583315361064   161.93433794    94.76295532
 Q    441 440 320     4.357038076753   111.24708772   248.78125422
 Q    479 441 440     2.932608992909    60.45439305   261.71347425
 Q    480 479 441     1.588269567161    25.09398637   312.14829514
 Q    158 148 146     3.905977522543    48.46354875   236.13282391
 Q    482 158 148     2.694434052426   146.73420582     8.11021987
 Q    483 482 158     1.520378336031    27.62278582    47.64788332
 Q    254 231 230     4.344603265774    83.15394034    71.80921878
 Q    485 254 231     2.962774803352    62.70760481   214.51930884
 Q    485 254 231     1.601368688605    54.96652583   240.28079070
 Q     34  32  31     3.922308571319   174.44583076   167.09767301
 Q    488  34  32     2.803744831295    68.88436488   223.03082772
 Q    488  34  32     1.523311506825    62.42549855   248.40471155
 Q    470 466 465     6.418952123892    87.73269217   132.38783648
 Q    491 470 466     2.898250984055    92.49297078    22.69332277
 Q    492 491 470     1.605933698126    26.72821123   132.53944098
 Q    124 123 122     3.740464545988   102.59427041   126.60937221
 Q    494 124 123     2.998597040964   148.56615524   274.44945673
 Q    494 124 123     1.590404112547   171.72403622   268.46498152
 Q    382 381 380     5.949757042337   140.95162061   192.66954433
 Q    497 382 381     2.825377566058    24.93721812    70.84838606
 Q    497 382 381     1.581735768633    52.53531100    81.00018035
 Q    266 147 146     4.852182346488   109.62115849   148.94941629
 Q    500 266 147     2.892886188961    58.71326521   307.28182513
 Q    500 266 147     1.580267590459    42.66849547   332.01044374
 Q    394 393 392     4.553926324458    98.59625637   114.28395594
 Q    503 394 393     2.801068832892    88.56104011   209.55823001
 Q    503 394 393     1.526239040576   112.02544830   197.06850047
 Q    190 189 188     3.532170622388   110.82669577   205.30981881
 Q    506 190 189     2.842703409515   145.56371871     7.46910597
 Q    507 506 190     1.581171246053    26.21591200   209.72032404
 Q    328 326 327     3.353398760660    98.25177955    98.37011723
 Q    509 328 326     2.955050744937   130.65292838   280.58825797
 Q    510 509 328     1.637314383777    26.02446609   186.30980271
 Q    467 133 132     5.137032022968    91.83886770   114.82719344
 Q    512 467 133     3.033702088266    80.27192476   351.01536110
 Q    513 512 467     1.635022677247    23.76618388   146.52538688
 Q    316 315 314     3.762121538571   111.92802330   129.47641405
 Q    515 316 315     2.977203401188   147.93138227   275.19495138
 Q    516 515 316     1.615356646099    23.62011498   202.89738535
 Q    452 293 280     4.651567692097   123.06482220    10.13446193
 Q    518 452 293     2.754077298342    76.58634708    51.79503639
 Q    518 452 293     1.550381810423    48.12578946    56.04518260
 Q    154 153 152     3.651917144560    84.76278901   260.46908239
 Q    521 154 153     2.965064009739   140.87829207   165.44365020
 Q    522 521 154     1.596678804403    23.48598450   204.83381579
 Q    234 233 193     4.502190717728    73.70176239    76.47787881
 Q    524 234 233     3.073870608258   115.54777038   216.51001086
 Q    524 234 233     1.646015464755   128.91954186   196.82350307
 Q    259 258 257     3.959866892414   125.04714778   138.92646377
 Q    527 259 258     2.960242568264   116.52608785    79.77531124
 Q    528 527 259     1.622305397489    24.26557877   174.23598164
 Q    479 441 440     3.795151631329   118.30506673     7.71791718
 Q    530 479 441     3.000918420590    77.14599011   149.23026421
 Q    530 479 441     1.599137125804    67.12232145   127.72780132
 Q    114 113  69     6.720786486989   117.96897936   317.16183627
 Q    533 114 113     2.973842989941    78.37276926   166.25763002
 Q    533 114 113     1.568131137195    90.27762312   146.02920477
 Q    333 332 223     4.692422490338    98.58793454   317.74855002
 Q    536 333 332     2.926392086461    56.28659180    57.08820751
 Q    536 333 332     1.600811089546    47.95256445    88.58285075
 Q    400 399 398     4.039507863203   121.52376178   199.48813429
 Q    539 400 399     2.889365922235   157.18172670    58.85867629
 Q    539 400 399     1.577553517884   163.71536888   342.18217642
 Q    154 153 152     4.038977407593   112.24237219   174.01421528
 Q    542 154 153     2.936199037526   150.79966463     5.28596527
 Q    543 542 154     1.597908437857    24.50375489   214.04218208
 Q    151 150 149     4.435425156678   115.46694232   108.95549363
 Q    545 151 150     2.962051528509   151.63179013   250.15808532
 Q    545 151 150     1.606711793751   144.78994596   207.77624407
 Q    325 324 323     3.858374682878   129.68222172   196.87772857
 Q    548 325 324     2.819494190023   139.16945171   218.43244581
 Q    549 548 325     1.542183256807    26.25471752   209.87080960
 Q    506 190 189     4.311641155589    71.97681551   271.79872157
 Q    551 506 190     2.987919368568   142.50858502   204.91418982
 Q    552 551 506     1.630429600656    23.69299134   233.24758559
 Q    101  21  20     3.501708927651   156.47982985   311.44117744
 Q    554 101  21     3.030934568001   130.13580290    33.63997954
 Q    555 554 101     1.617786585676    20.87072841   196.36066594
 Q    175 174 173     4.197829994676   109.81207851   215.38957586
 Q    557 175 174     3.043221912891   131.84478800   254.31601017
 Q    557 175 174     1.586807434331   154.83001488   255.54041736
 Q    357 356 110     4.495562754052   118.43653489    56.61683078
 Q    560 357 356     3.089341021660    56.34533311   193.07904887
 Q    560 357 356     1.638840407766    78.68467856   191.86026726
 Q    129 128 119     5.555955522402   126.68590863   100.11595458
 Q    563 129 128     2.979481521762    57.34425270   106.97943955
 Q    563 129 128     1.617345050027    60.82881681    80.06895517
 Q    562 560 357     3.704489864367   110.11987399   108.61549629
 Q    566 562 560     3.018478902846   115.36341383   264.14559147
 Q    567 566 562     1.628676450041    23.57042132   193.28506400
 Q    157 155  95     3.784032078888   121.50433836   144.32526401
 Q    569 157 155     3.002227124941   170.36547788   248.89591238
 Q    569 157 155     1.631524363152   161.71172048   134.82027001
 Q    399 398 214     4.078657689673   133.79397493    21.32534219
 Q    572 399 398     2.890972189629    72.63275997   108.92368771
 Q    572 399 398     1.584329981713    66.60862441   135.75042868
 Q    161  39  38     4.207049889375   127.24513522   302.61995428
 Q    575 161  39     2.944215149091    71.05333459    29.23259709
 Q    576 575 161     1.601368688605    24.19427044    74.25498031
 Q    424 423 422     4.392505701614   122.28681252   228.93376029
 Q    578 424 423     2.882126640815   132.21937448   261.70789832
 Q    578 424 423     1.597461407932   153.64578920   288.03696755
 Q    160 159 158     4.706973614969    90.72912749   100.62986341
 Q    581 160 159     2.692511610889    82.83422261   269.13366932
 Q    581 160 159     1.508943655514   109.11799292   288.52242153
 Q    391 390 389     4.064844401253    99.20074566   109.87203298
 Q    584 391 390     2.880143497491   128.44543494   327.30574263
 Q    585 584 391     1.574948142831    24.12319915   145.62314298
 Q    337 336 335     3.557105145521   152.98979340   207.40694935
 Q    587 337 336     2.954869470162   132.84214026   149.75313888
 Q    588 587 337     1.595000503805    24.38966246   170.69694952
 Q    310 309 308     3.877992451008   106.79175444   138.17800419
 Q    590 310 309     2.834211230455   123.64174670   321.25546965
 Q    591 590 310     1.568017269342    26.06551265   196.31928056
 Q    178 177 176     4.123631839737   101.71276971   238.40039415
 Q    593 178 177     2.858113166068   121.35485104    38.44570292
 Q    594 593 178     1.563912505050    25.80138107   156.74477331
 Q    313 312 311     3.731814403987   105.27767696   236.89953540
 Q    596 313 312     2.738277723153   141.96995499   135.49479401
 Q    597 596 313     1.500637698276    25.76351389   154.54121198
 Q    268 267 266     3.666555710277   110.11642626   110.61484635
 Q    599 268 267     2.973602815253   148.62194906   325.88687907
 Q    599 268 267     1.630867593841   162.07517001    19.18160758
 Q    287 216 215     4.687168455768    84.81268242    45.15257813
 Q    602 287 216     2.989532409623    71.53643372   150.95056152
 Q    603 602 287     1.623955479690    23.33504073    53.08282227
 Q    490 488  34     3.762074077486   112.46032880   124.16648358
 Q    605 490 488     2.873005276750   128.59075212   148.22325997
 Q    605 490 488     1.567219962721   151.18387391   164.90922289
 Q    286 285 284     3.632503910834   135.36772472   160.54331304
 Q    608 286 285     3.118334429967   135.14498117   242.58549594
 Q    609 608 286     1.663817742549    22.07250874   232.95611929
 Q    209 170 167     4.370663251973   112.09678523    91.17307225
 Q    611 209 170     2.905265720376    84.74288123   331.38170785
 Q    611 209 170     1.581058317349    64.30533183   346.37891328
 Q    175 174 173     4.068400869110    87.57933147   107.58520869
 Q    614 175 174     2.803235314262   124.32611563   324.24308274
 Q    615 614 175     1.530211498292    27.11241413   149.77621150

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final067.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   2772
Number of shells                            ...   1108
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            ...   2463
   # of shells in Aux-J                     ...    865
   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 = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    237195
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    281632
          la=0 lb=0:  62522 shell pairs
          la=1 lb=0:  68374 shell pairs
          la=1 lb=1:  18686 shell pairs
          la=2 lb=0:  35292 shell pairs
          la=2 lb=1:  20141 shell pairs
          la=2 lb=2:   5288 shell pairs
          la=3 lb=0:  13840 shell pairs
          la=3 lb=1:   8067 shell pairs
          la=3 lb=2:   4131 shell pairs
          la=3 lb=3:    854 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=   5106.366442476524 Eh

SHARK setup successfully completed in   8.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 337.3 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final067.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5106.3664424765 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.598e-06
Time for diagonalization                   ...    1.055 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.235 sec
Total time needed                          ...    2.334 sec

Time for model grid setup =    1.962 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 (   2.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.968668104
     EX              =   -294.745735285
     EC              =    -11.604969634
     EX+EC           =   -306.350704919
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.7 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   438905
Total number of batches                      ...     7040
Average number of points per batch           ...       62
Average number of grid points per atom       ...      713
Time for grid setup =    6.851 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                  ...    55852
Total number of batches                      ...     1098
Average number of points per batch           ...       50
Average number of grid points per atom       ...       91
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                  ...   121833
Total number of batches                      ...     2086
Average number of points per batch           ...       58
Average number of grid points per atom       ...      198
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                  ...   260267
Total number of batches                      ...     4234
Average number of points per batch           ...       61
Average number of grid points per atom       ...      423
UseSFitting                                  ... on

Time for X-Grid setup             =   12.663 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.205 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2688.3702704363   0.000000000000 0.76491784  0.00087640  0.3976524 0.7000
  1  -2689.9355813679  -1.565310931638 0.57381006  0.00063700  0.1525394 0.7000
                               ***Turning on DIIS***
  2  -2690.4312904274  -0.495709059525 0.15760563  0.00054874  0.0348229 0.0000
  3  -2691.3296769506  -0.898386523175 0.57187000  0.00055794  0.0904010 0.0000
  4  -2691.4986088070  -0.168931856390 0.12491679  0.00013916  0.0161865 0.0000
  5  -2691.5042002374  -0.005591430404 0.03415118  0.00004227  0.0055034 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  -2691.50457821  -0.0003779772  0.000195  0.000195  0.005442  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -2691.50467379  -0.0000955790  0.000094  0.000300  0.012389  0.000038
  8  -2691.50467658  -0.0000027882  0.000080  0.000080  0.003080  0.000009
  9  -2691.50468216  -0.0000055810  0.000018  0.000054  0.003996  0.000009
 10  -2691.50468234  -0.0000001764  0.000012  0.000012  0.000786  0.000001
 11  -2691.50468246  -0.0000001200  0.000005  0.000013  0.000962  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.901527898 Eh
New exchange energy                            =    -59.901407725 Eh
Exchange energy change after final integration =      0.000120173 Eh
Total energy after final integration           =  -2691.504562276 Eh
Final COS-X integration done in                =    81.314 sec

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

Total Energy       :        -2691.50456228 Eh          -73239.56257 eV

Components:
Nuclear Repulsion  :         5106.36644248 Eh          138951.29505 eV
Electronic Energy  :        -7797.87100475 Eh         -212190.85761 eV
One Electron Energy:       -13996.85305504 Eh         -380873.73487 eV
Two Electron Energy:         6198.98205029 Eh          168682.87726 eV
Max COSX asymmetry :            0.00001450 Eh               0.00039 eV

Virial components:
Potential Energy   :        -5202.98246612 Eh         -141580.35071 eV
Kinetic Energy     :         2511.47790385 Eh           68340.78814 eV
Virial Ratio       :            2.07168156


DFT components:
N(Alpha)           :      169.999923498162 electrons
N(Beta)            :      169.999923498162 electrons
N(Total)           :      339.999846996323 electrons
E(X)               :     -238.596404107678 Eh       
E(C)               :      -13.773019571547 Eh       
E(XC)              :     -252.369423679225 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.0708e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.8850e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3341e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3998e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3859e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final067.orca.gbw) ****
             **** DENSITY final067.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final067.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final067.orca.gbw) ****
             **** DENSITY final067.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.174360      -521.7609 
   1   2.0000     -19.161685      -521.4160 
   2   2.0000     -19.159775      -521.3640 
   3   2.0000     -19.159515      -521.3569 
   4   2.0000     -19.155944      -521.2597 
   5   2.0000     -19.147812      -521.0385 
   6   2.0000     -19.147768      -521.0372 
   7   2.0000     -19.145093      -520.9645 
   8   2.0000     -19.140820      -520.8482 
   9   2.0000     -19.140761      -520.8466 
  10   2.0000     -19.139789      -520.8201 
  11   2.0000     -19.138207      -520.7771 
  12   2.0000     -19.133679      -520.6539 
  13   2.0000     -19.132045      -520.6094 
  14   2.0000     -19.128897      -520.5237 
  15   2.0000     -19.127519      -520.4862 
  16   2.0000     -19.126685      -520.4636 
  17   2.0000     -19.124651      -520.4082 
  18   2.0000     -19.124501      -520.4041 
  19   2.0000     -19.122245      -520.3427 
  20   2.0000     -19.121793      -520.3304 
  21   2.0000     -19.119891      -520.2787 
  22   2.0000     -19.114030      -520.1192 
  23   2.0000     -19.113301      -520.0994 
  24   2.0000     -19.111912      -520.0616 
  25   2.0000     -19.111548      -520.0517 
  26   2.0000     -19.110395      -520.0203 
  27   2.0000     -19.106688      -519.9194 
  28   2.0000     -19.101087      -519.7670 
  29   2.0000     -19.099750      -519.7306 
  30   2.0000     -19.092755      -519.5403 
  31   2.0000     -10.195525      -277.4344 
  32   2.0000     -10.192694      -277.3573 
  33   2.0000     -10.146499      -276.1003 
  34   2.0000     -10.139443      -275.9083 
  35   2.0000      -1.058666       -28.8078 
  36   2.0000      -1.043527       -28.3958 
  37   2.0000      -1.038312       -28.2539 
  38   2.0000      -1.038287       -28.2532 
  39   2.0000      -1.035544       -28.1786 
  40   2.0000      -1.031146       -28.0589 
  41   2.0000      -1.030667       -28.0459 
  42   2.0000      -1.029934       -28.0259 
  43   2.0000      -1.028095       -27.9759 
  44   2.0000      -1.027204       -27.9516 
  45   2.0000      -1.024566       -27.8799 
  46   2.0000      -1.023191       -27.8424 
  47   2.0000      -1.022163       -27.8145 
  48   2.0000      -1.017595       -27.6902 
  49   2.0000      -1.017116       -27.6771 
  50   2.0000      -1.016380       -27.6571 
  51   2.0000      -1.013668       -27.5833 
  52   2.0000      -1.012076       -27.5400 
  53   2.0000      -1.009964       -27.4825 
  54   2.0000      -1.005669       -27.3656 
  55   2.0000      -1.001112       -27.2416 
  56   2.0000      -0.999517       -27.1982 
  57   2.0000      -0.999154       -27.1884 
  58   2.0000      -0.993909       -27.0456 
  59   2.0000      -0.993843       -27.0438 
  60   2.0000      -0.988306       -26.8932 
  61   2.0000      -0.984860       -26.7994 
  62   2.0000      -0.984191       -26.7812 
  63   2.0000      -0.983000       -26.7488 
  64   2.0000      -0.968461       -26.3532 
  65   2.0000      -0.963152       -26.2087 
  66   2.0000      -0.773601       -21.0508 
  67   2.0000      -0.691415       -18.8144 
  68   2.0000      -0.613878       -16.7045 
  69   2.0000      -0.574474       -15.6322 
  70   2.0000      -0.565826       -15.3969 
  71   2.0000      -0.560266       -15.2456 
  72   2.0000      -0.555935       -15.1278 
  73   2.0000      -0.552607       -15.0372 
  74   2.0000      -0.550181       -14.9712 
  75   2.0000      -0.546900       -14.8819 
  76   2.0000      -0.545884       -14.8543 
  77   2.0000      -0.542084       -14.7508 
  78   2.0000      -0.538046       -14.6410 
  79   2.0000      -0.537944       -14.6382 
  80   2.0000      -0.537771       -14.6335 
  81   2.0000      -0.536320       -14.5940 
  82   2.0000      -0.533718       -14.5232 
  83   2.0000      -0.532552       -14.4915 
  84   2.0000      -0.530712       -14.4414 
  85   2.0000      -0.522734       -14.2243 
  86   2.0000      -0.521777       -14.1983 
  87   2.0000      -0.519968       -14.1491 
  88   2.0000      -0.518835       -14.1182 
  89   2.0000      -0.515517       -14.0279 
  90   2.0000      -0.514248       -13.9934 
  91   2.0000      -0.514077       -13.9887 
  92   2.0000      -0.511409       -13.9161 
  93   2.0000      -0.509922       -13.8757 
  94   2.0000      -0.507902       -13.8207 
  95   2.0000      -0.506058       -13.7705 
  96   2.0000      -0.501473       -13.6458 
  97   2.0000      -0.500561       -13.6210 
  98   2.0000      -0.499616       -13.5952 
  99   2.0000      -0.493319       -13.4239 
 100   2.0000      -0.485495       -13.2110 
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 1226   0.0000       2.302956        62.6666 
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 1434   0.0000       3.356453        91.3337 
 1435   0.0000       3.359619        91.4199 
 1436   0.0000       3.361486        91.4707 
 1437   0.0000       3.365134        91.5699 
 1438   0.0000       3.370702        91.7215 
 1439   0.0000       3.374278        91.8188 
 1440   0.0000       3.378208        91.9257 
 1441   0.0000       3.384620        92.1002 
 1442   0.0000       3.386958        92.1638 
 1443   0.0000       3.392619        92.3179 
 1444   0.0000       3.397135        92.4407 
 1445   0.0000       3.398738        92.4844 
 1446   0.0000       3.406594        92.6981 
 1447   0.0000       3.411271        92.8254 
 1448   0.0000       3.413480        92.8855 
 1449   0.0000       3.415965        92.9531 
 1450   0.0000       3.419129        93.0392 
 1451   0.0000       3.423636        93.1619 
 1452   0.0000       3.424250        93.1786 
 1453   0.0000       3.426778        93.2474 
 1454   0.0000       3.431759        93.3829 
 1455   0.0000       3.433650        93.4344 
 1456   0.0000       3.435298        93.4792 
 1457   0.0000       3.437312        93.5340 
 1458   0.0000       3.440456        93.6196 
 1459   0.0000       3.441090        93.6368 
 1460   0.0000       3.442749        93.6820 
 1461   0.0000       3.446766        93.7913 
 1462   0.0000       3.449047        93.8533 
 1463   0.0000       3.455718        94.0349 
 1464   0.0000       3.457696        94.0887 
 1465   0.0000       3.460657        94.1693 
 1466   0.0000       3.463016        94.2335 
 1467   0.0000       3.465161        94.2918 
 1468   0.0000       3.468556        94.3842 
 1469   0.0000       3.470848        94.4466 
 1470   0.0000       3.472773        94.4990 
 1471   0.0000       3.473673        94.5235 
 1472   0.0000       3.476414        94.5980 
 1473   0.0000       3.483396        94.7880 
 1474   0.0000       3.485584        94.8476 
 1475   0.0000       3.487167        94.8906 
 1476   0.0000       3.489397        94.9513 
 1477   0.0000       3.491711        95.0143 
 1478   0.0000       3.496407        95.1421 
 1479   0.0000       3.498309        95.1938 
 1480   0.0000       3.499134        95.2163 
 1481   0.0000       3.504092        95.3512 
 1482   0.0000       3.506540        95.4178 
 1483   0.0000       3.509956        95.5107 
 1484   0.0000       3.515611        95.6646 
 1485   0.0000       3.517898        95.7269 
 1486   0.0000       3.522698        95.8575 
 1487   0.0000       3.527743        95.9948 
 1488   0.0000       3.531492        96.0968 
 1489   0.0000       3.534959        96.1911 
 1490   0.0000       3.539246        96.3078 
 1491   0.0000       3.539399        96.3119 
 1492   0.0000       3.544279        96.4447 
 1493   0.0000       3.546467        96.5043 
 1494   0.0000       3.547059        96.5204 
 1495   0.0000       3.547363        96.5287 
 1496   0.0000       3.551362        96.6375 
 1497   0.0000       3.553641        96.6995 
 1498   0.0000       3.559021        96.8459 
 1499   0.0000       3.563322        96.9629 
 1500   0.0000       3.564664        96.9994 
 1501   0.0000       3.564932        97.0067 
 1502   0.0000       3.570381        97.1550 
 1503   0.0000       3.571955        97.1978 
 1504   0.0000       3.575432        97.2925 
 1505   0.0000       3.576810        97.3299 
 1506   0.0000       3.583065        97.5001 
 1507   0.0000       3.584295        97.5336 
 1508   0.0000       3.585474        97.5657 
 1509   0.0000       3.587856        97.6305 
 1510   0.0000       3.592756        97.7639 
 1511   0.0000       3.595240        97.8315 
 1512   0.0000       3.599137        97.9375 
 1513   0.0000       3.604500        98.0834 
 1514   0.0000       3.605985        98.1238 
 1515   0.0000       3.610811        98.2552 
 1516   0.0000       3.612823        98.3099 
 1517   0.0000       3.616814        98.4185 
 1518   0.0000       3.618610        98.4674 
 1519   0.0000       3.619783        98.4993 
 1520   0.0000       3.622681        98.5782 
 1521   0.0000       3.623521        98.6010 
 1522   0.0000       3.626520        98.6826 
 1523   0.0000       3.630713        98.7967 
 1524   0.0000       3.635247        98.9201 
 1525   0.0000       3.637649        98.9855 
 1526   0.0000       3.639680        99.0407 
 1527   0.0000       3.644003        99.1584 
 1528   0.0000       3.644989        99.1852 
 1529   0.0000       3.646759        99.2334 
 1530   0.0000       3.649888        99.3185 
 1531   0.0000       3.652815        99.3982 
 1532   0.0000       3.657231        99.5183 
 1533   0.0000       3.662259        99.6551 
 1534   0.0000       3.663356        99.6850 
 1535   0.0000       3.668098        99.8140 
 1536   0.0000       3.672445        99.9323 
 1537   0.0000       3.673705        99.9666 
 1538   0.0000       3.676757       100.0496 
 1539   0.0000       3.680383       100.1483 
 1540   0.0000       3.683175       100.2243 
 1541   0.0000       3.686024       100.3018 
 1542   0.0000       3.691075       100.4393 
 1543   0.0000       3.692724       100.4841 
 1544   0.0000       3.695371       100.5562 
 1545   0.0000       3.696623       100.5902 
 1546   0.0000       3.700536       100.6967 
 1547   0.0000       3.702548       100.7515 
 1548   0.0000       3.703066       100.7655 
 1549   0.0000       3.709065       100.9288 
 1550   0.0000       3.709782       100.9483 
 1551   0.0000       3.712760       101.0293 
 1552   0.0000       3.716117       101.1207 
 1553   0.0000       3.719033       101.2000 
 1554   0.0000       3.721568       101.2690 
 1555   0.0000       3.725094       101.3649 
 1556   0.0000       3.728138       101.4478 
 1557   0.0000       3.729170       101.4759 
 1558   0.0000       3.733891       101.6043 
 1559   0.0000       3.736947       101.6875 
 1560   0.0000       3.740335       101.7797 
 1561   0.0000       3.742170       101.8296 
 1562   0.0000       3.747899       101.9855 
 1563   0.0000       3.749035       102.0164 
 1564   0.0000       3.751645       102.0875 
 1565   0.0000       3.756561       102.2212 
 1566   0.0000       3.758771       102.2813 
 1567   0.0000       3.760556       102.3299 
 1568   0.0000       3.763786       102.4178 
 1569   0.0000       3.766110       102.4811 
 1570   0.0000       3.768862       102.5559 
 1571   0.0000       3.773533       102.6831 
 1572   0.0000       3.774142       102.6996 
 1573   0.0000       3.777961       102.8035 
 1574   0.0000       3.781471       102.8990 
 1575   0.0000       3.782965       102.9397 
 1576   0.0000       3.785157       102.9993 
 1577   0.0000       3.785975       103.0216 
 1578   0.0000       3.795740       103.2873 
 1579   0.0000       3.796911       103.3192 
 1580   0.0000       3.800540       103.4179 
 1581   0.0000       3.801695       103.4494 
 1582   0.0000       3.805434       103.5511 
 1583   0.0000       3.811324       103.7114 
 1584   0.0000       3.815359       103.8212 
 1585   0.0000       3.815947       103.8372 
 1586   0.0000       3.819544       103.9351 
 1587   0.0000       3.819937       103.9458 
 1588   0.0000       3.825663       104.1016 
 1589   0.0000       3.827565       104.1533 
 1590   0.0000       3.830931       104.2449 
 1591   0.0000       3.831716       104.2663 
 1592   0.0000       3.835943       104.3813 
 1593   0.0000       3.836478       104.3959 
 1594   0.0000       3.838152       104.4414 
 1595   0.0000       3.840402       104.5027 
 1596   0.0000       3.842643       104.5636 
 1597   0.0000       3.846528       104.6693 
 1598   0.0000       3.849638       104.7540 
 1599   0.0000       3.851977       104.8176 
 1600   0.0000       3.852234       104.8246 
 1601   0.0000       3.854741       104.8928 
 1602   0.0000       3.861184       105.0681 
 1603   0.0000       3.861659       105.0811 
 1604   0.0000       3.864117       105.1480 
 1605   0.0000       3.866204       105.2048 
 1606   0.0000       3.869542       105.2956 
 1607   0.0000       3.873810       105.4117 
 1608   0.0000       3.874843       105.4398 
 1609   0.0000       3.878531       105.5402 
 1610   0.0000       3.882124       105.6380 
 1611   0.0000       3.883151       105.6659 
 1612   0.0000       3.884801       105.7108 
 1613   0.0000       3.889437       105.8370 
 1614   0.0000       3.890895       105.8766 
 1615   0.0000       3.892224       105.9128 
 1616   0.0000       3.896657       106.0334 
 1617   0.0000       3.897098       106.0454 
 1618   0.0000       3.900119       106.1276 
 1619   0.0000       3.904596       106.2495 
 1620   0.0000       3.905609       106.2770 
 1621   0.0000       3.908510       106.3560 
 1622   0.0000       3.909217       106.3752 
 1623   0.0000       3.912915       106.4758 
 1624   0.0000       3.913745       106.4984 
 1625   0.0000       3.918821       106.6365 
 1626   0.0000       3.923181       106.7552 
 1627   0.0000       3.924291       106.7854 
 1628   0.0000       3.926805       106.8538 
 1629   0.0000       3.928623       106.9033 
 1630   0.0000       3.931613       106.9846 
 1631   0.0000       3.935783       107.0981 
 1632   0.0000       3.937894       107.1556 
 1633   0.0000       3.938856       107.1817 
 1634   0.0000       3.941305       107.2484 
 1635   0.0000       3.942165       107.2718 
 1636   0.0000       3.944183       107.3267 
 1637   0.0000       3.944878       107.3456 
 1638   0.0000       3.948692       107.4494 
 1639   0.0000       3.951642       107.5296 
 1640   0.0000       3.955557       107.6362 
 1641   0.0000       3.956369       107.6583 
 1642   0.0000       3.958338       107.7119 
 1643   0.0000       3.961943       107.8099 
 1644   0.0000       3.963898       107.8631 
 1645   0.0000       3.963964       107.8650 
 1646   0.0000       3.967522       107.9618 
 1647   0.0000       3.969084       108.0043 
 1648   0.0000       3.970986       108.0560 
 1649   0.0000       3.972499       108.0972 
 1650   0.0000       3.976048       108.1938 
 1651   0.0000       3.978914       108.2718 
 1652   0.0000       3.981523       108.3427 
 1653   0.0000       3.981865       108.3520 
 1654   0.0000       3.984984       108.4369 
 1655   0.0000       3.987006       108.4919 
 1656   0.0000       3.988852       108.5422 
 1657   0.0000       3.993397       108.6659 
 1658   0.0000       3.995343       108.7188 
 1659   0.0000       3.996680       108.7552 
 1660   0.0000       3.998897       108.8155 
 1661   0.0000       4.003611       108.9438 
 1662   0.0000       4.005500       108.9952 
 1663   0.0000       4.007044       109.0372 
 1664   0.0000       4.008701       109.0823 
 1665   0.0000       4.013587       109.2153 
 1666   0.0000       4.014285       109.2343 
 1667   0.0000       4.016989       109.3078 
 1668   0.0000       4.019869       109.3862 
 1669   0.0000       4.021327       109.4259 
 1670   0.0000       4.023832       109.4940 
 1671   0.0000       4.024060       109.5002 
 1672   0.0000       4.026136       109.5567 
 1673   0.0000       4.027244       109.5869 
 1674   0.0000       4.029383       109.6451 
 1675   0.0000       4.030837       109.6846 
 1676   0.0000       4.033084       109.7458 
 1677   0.0000       4.034471       109.7835 
 1678   0.0000       4.034966       109.7970 
 1679   0.0000       4.038170       109.8842 
 1680   0.0000       4.042203       109.9939 
 1681   0.0000       4.042796       110.0101 
 1682   0.0000       4.046470       110.1101 
 1683   0.0000       4.047672       110.1428 
 1684   0.0000       4.049203       110.1844 
 1685   0.0000       4.051222       110.2394 
 1686   0.0000       4.053780       110.3090 
 1687   0.0000       4.054886       110.3391 
 1688   0.0000       4.056909       110.3941 
 1689   0.0000       4.059352       110.4606 
 1690   0.0000       4.060139       110.4820 
 1691   0.0000       4.060997       110.5054 
 1692   0.0000       4.062891       110.5569 
 1693   0.0000       4.065556       110.6294 
 1694   0.0000       4.069468       110.7359 
 1695   0.0000       4.070353       110.7599 
 1696   0.0000       4.074465       110.8718 
 1697   0.0000       4.074548       110.8741 
 1698   0.0000       4.075212       110.8921 
 1699   0.0000       4.077654       110.9586 
 1700   0.0000       4.079205       111.0008 
 1701   0.0000       4.081600       111.0660 
 1702   0.0000       4.084690       111.1501 
 1703   0.0000       4.087148       111.2170 
 1704   0.0000       4.089129       111.2709 
 1705   0.0000       4.092256       111.3560 
 1706   0.0000       4.097070       111.4869 
 1707   0.0000       4.098892       111.5365 
 1708   0.0000       4.100702       111.5858 
 1709   0.0000       4.102096       111.6237 
 1710   0.0000       4.104559       111.6907 
 1711   0.0000       4.107201       111.7626 
 1712   0.0000       4.110715       111.8582 
 1713   0.0000       4.112849       111.9163 
 1714   0.0000       4.115628       111.9919 
 1715   0.0000       4.117769       112.0502 
 1716   0.0000       4.119831       112.1063 
 1717   0.0000       4.122668       112.1835 
 1718   0.0000       4.125816       112.2692 
 1719   0.0000       4.127109       112.3044 
 1720   0.0000       4.129085       112.3581 
 1721   0.0000       4.132618       112.4542 
 1722   0.0000       4.134163       112.4963 
 1723   0.0000       4.134998       112.5190 
 1724   0.0000       4.138628       112.6178 
 1725   0.0000       4.140110       112.6581 
 1726   0.0000       4.142426       112.7212 
 1727   0.0000       4.144627       112.7810 
 1728   0.0000       4.146741       112.8386 
 1729   0.0000       4.149275       112.9075 
 1730   0.0000       4.151442       112.9665 
 1731   0.0000       4.155596       113.0795 
 1732   0.0000       4.157240       113.1243 
 1733   0.0000       4.159896       113.1965 
 1734   0.0000       4.161348       113.2360 
 1735   0.0000       4.164778       113.3294 
 1736   0.0000       4.166235       113.3690 
 1737   0.0000       4.170495       113.4850 
 1738   0.0000       4.170594       113.4876 
 1739   0.0000       4.173007       113.5533 
 1740   0.0000       4.173997       113.5802 
 1741   0.0000       4.176886       113.6588 
 1742   0.0000       4.178472       113.7020 
 1743   0.0000       4.179322       113.7251 
 1744   0.0000       4.182229       113.8042 
 1745   0.0000       4.185067       113.8815 
 1746   0.0000       4.188059       113.9629 
 1747   0.0000       4.190654       114.0335 
 1748   0.0000       4.195457       114.1642 
 1749   0.0000       4.198119       114.2366 
 1750   0.0000       4.202744       114.3625 
 1751   0.0000       4.205104       114.4267 
 1752   0.0000       4.207472       114.4911 
 1753   0.0000       4.208860       114.5289 
 1754   0.0000       4.211147       114.5911 
 1755   0.0000       4.213330       114.6505 
 1756   0.0000       4.216328       114.7321 
 1757   0.0000       4.221060       114.8609 
 1758   0.0000       4.223163       114.9181 
 1759   0.0000       4.227281       115.0302 
 1760   0.0000       4.228667       115.0679 
 1761   0.0000       4.234458       115.2255 
 1762   0.0000       4.238557       115.3370 
 1763   0.0000       4.239314       115.3576 
 1764   0.0000       4.242359       115.4405 
 1765   0.0000       4.243168       115.4625 
 1766   0.0000       4.246266       115.5468 
 1767   0.0000       4.247367       115.5767 
 1768   0.0000       4.252165       115.7073 
 1769   0.0000       4.255602       115.8008 
 1770   0.0000       4.258384       115.8765 
 1771   0.0000       4.259872       115.9170 
 1772   0.0000       4.264672       116.0476 
 1773   0.0000       4.266898       116.1082 
 1774   0.0000       4.271824       116.2422 
 1775   0.0000       4.275861       116.3521 
 1776   0.0000       4.279986       116.4644 
 1777   0.0000       4.285468       116.6135 
 1778   0.0000       4.288153       116.6866 
 1779   0.0000       4.289869       116.7333 
 1780   0.0000       4.295680       116.8914 
 1781   0.0000       4.297316       116.9359 
 1782   0.0000       4.299118       116.9850 
 1783   0.0000       4.301568       117.0516 
 1784   0.0000       4.304491       117.1311 
 1785   0.0000       4.307378       117.2097 
 1786   0.0000       4.311365       117.3182 
 1787   0.0000       4.313982       117.3894 
 1788   0.0000       4.316316       117.4529 
 1789   0.0000       4.317169       117.4762 
 1790   0.0000       4.320433       117.5650 
 1791   0.0000       4.325899       117.7137 
 1792   0.0000       4.327111       117.7467 
 1793   0.0000       4.330645       117.8428 
 1794   0.0000       4.335069       117.9632 
 1795   0.0000       4.340152       118.1015 
 1796   0.0000       4.342452       118.1641 
 1797   0.0000       4.348993       118.3421 
 1798   0.0000       4.351589       118.4128 
 1799   0.0000       4.353375       118.4614 
 1800   0.0000       4.358726       118.6070 
 1801   0.0000       4.361712       118.6882 
 1802   0.0000       4.363705       118.7425 
 1803   0.0000       4.367582       118.8479 
 1804   0.0000       4.374343       119.0319 
 1805   0.0000       4.375135       119.0535 
 1806   0.0000       4.382528       119.2547 
 1807   0.0000       4.387981       119.4030 
 1808   0.0000       4.395753       119.6145 
 1809   0.0000       4.399202       119.7084 
 1810   0.0000       4.402740       119.8047 
 1811   0.0000       4.406291       119.9013 
 1812   0.0000       4.408479       119.9608 
 1813   0.0000       4.410340       120.0115 
 1814   0.0000       4.416405       120.1765 
 1815   0.0000       4.423178       120.3608 
 1816   0.0000       4.430168       120.5510 
 1817   0.0000       4.433479       120.6411 
 1818   0.0000       4.441758       120.8664 
 1819   0.0000       4.444999       120.9546 
 1820   0.0000       4.447447       121.0212 
 1821   0.0000       4.453746       121.1926 
 1822   0.0000       4.462125       121.4206 
 1823   0.0000       4.468291       121.5884 
 1824   0.0000       4.469748       121.6280 
 1825   0.0000       4.472657       121.7072 
 1826   0.0000       4.474125       121.7471 
 1827   0.0000       4.478646       121.8702 
 1828   0.0000       4.488531       122.1391 
 1829   0.0000       4.488636       122.1420 
 1830   0.0000       4.495489       122.3285 
 1831   0.0000       4.498887       122.4210 
 1832   0.0000       4.501194       122.4837 
 1833   0.0000       4.508173       122.6736 
 1834   0.0000       4.514027       122.8329 
 1835   0.0000       4.515741       122.8796 
 1836   0.0000       4.518492       122.9544 
 1837   0.0000       4.524333       123.1134 
 1838   0.0000       4.529928       123.2656 
 1839   0.0000       4.532318       123.3306 
 1840   0.0000       4.539002       123.5125 
 1841   0.0000       4.540897       123.5641 
 1842   0.0000       4.543949       123.6471 
 1843   0.0000       4.547287       123.7380 
 1844   0.0000       4.555631       123.9650 
 1845   0.0000       4.558189       124.0346 
 1846   0.0000       4.562851       124.1615 
 1847   0.0000       4.574297       124.4730 
 1848   0.0000       4.577419       124.5579 
 1849   0.0000       4.584387       124.7475 
 1850   0.0000       4.589514       124.8870 
 1851   0.0000       4.590676       124.9187 
 1852   0.0000       4.604200       125.2866 
 1853   0.0000       4.613000       125.5261 
 1854   0.0000       4.613997       125.5533 
 1855   0.0000       4.618491       125.6755 
 1856   0.0000       4.620157       125.7209 
 1857   0.0000       4.628722       125.9539 
 1858   0.0000       4.634430       126.1092 
 1859   0.0000       4.637995       126.2063 
 1860   0.0000       4.649432       126.5175 
 1861   0.0000       4.651807       126.5821 
 1862   0.0000       4.652331       126.5963 
 1863   0.0000       4.657086       126.7258 
 1864   0.0000       4.659704       126.7970 
 1865   0.0000       4.661301       126.8404 
 1866   0.0000       4.668001       127.0228 
 1867   0.0000       4.676624       127.2574 
 1868   0.0000       4.679409       127.3332 
 1869   0.0000       4.684614       127.4748 
 1870   0.0000       4.687685       127.5584 
 1871   0.0000       4.689172       127.5989 
 1872   0.0000       4.691104       127.6514 
 1873   0.0000       4.694074       127.7322 
 1874   0.0000       4.698030       127.8399 
 1875   0.0000       4.703443       127.9872 
 1876   0.0000       4.707186       128.0890 
 1877   0.0000       4.711092       128.1953 
 1878   0.0000       4.716797       128.3506 
 1879   0.0000       4.721101       128.4677 
 1880   0.0000       4.725744       128.5940 
 1881   0.0000       4.728880       128.6794 
 1882   0.0000       4.731615       128.7538 
 1883   0.0000       4.734272       128.8261 
 1884   0.0000       4.735667       128.8640 
 1885   0.0000       4.738520       128.9417 
 1886   0.0000       4.745519       129.1321 
 1887   0.0000       4.749139       129.2306 
 1888   0.0000       4.752868       129.3321 
 1889   0.0000       4.755226       129.3963 
 1890   0.0000       4.756662       129.4354 
 1891   0.0000       4.759268       129.5063 
 1892   0.0000       4.764340       129.6443 
 1893   0.0000       4.764847       129.6581 
 1894   0.0000       4.767295       129.7247 
 1895   0.0000       4.771244       129.8322 
 1896   0.0000       4.773731       129.8998 
 1897   0.0000       4.774686       129.9258 
 1898   0.0000       4.776029       129.9624 
 1899   0.0000       4.778310       130.0244 
 1900   0.0000       4.781718       130.1172 
 1901   0.0000       4.784702       130.1984 
 1902   0.0000       4.787573       130.2765 
 1903   0.0000       4.790615       130.3593 
 1904   0.0000       4.792350       130.4065 
 1905   0.0000       4.795170       130.4832 
 1906   0.0000       4.797456       130.5454 
 1907   0.0000       4.798703       130.5793 
 1908   0.0000       4.802661       130.6871 
 1909   0.0000       4.804841       130.7464 
 1910   0.0000       4.809874       130.8833 
 1911   0.0000       4.811870       130.9376 
 1912   0.0000       4.816369       131.0601 
 1913   0.0000       4.820669       131.1771 
 1914   0.0000       4.821732       131.2060 
 1915   0.0000       4.823631       131.2577 
 1916   0.0000       4.826367       131.3321 
 1917   0.0000       4.831681       131.4767 
 1918   0.0000       4.832045       131.4866 
 1919   0.0000       4.836649       131.6119 
 1920   0.0000       4.839145       131.6798 
 1921   0.0000       4.841890       131.7545 
 1922   0.0000       4.846090       131.8688 
 1923   0.0000       4.848047       131.9221 
 1924   0.0000       4.852591       132.0457 
 1925   0.0000       4.854660       132.1020 
 1926   0.0000       4.855089       132.1137 
 1927   0.0000       4.856314       132.1470 
 1928   0.0000       4.859241       132.2267 
 1929   0.0000       4.859958       132.2462 
 1930   0.0000       4.863496       132.3424 
 1931   0.0000       4.866244       132.4172 
 1932   0.0000       4.869069       132.4941 
 1933   0.0000       4.872570       132.5894 
 1934   0.0000       4.876032       132.6836 
 1935   0.0000       4.879542       132.7791 
 1936   0.0000       4.881864       132.8423 
 1937   0.0000       4.883841       132.8961 
 1938   0.0000       4.888039       133.0103 
 1939   0.0000       4.889882       133.0605 
 1940   0.0000       4.892841       133.1410 
 1941   0.0000       4.897648       133.2718 
 1942   0.0000       4.899388       133.3191 
 1943   0.0000       4.901257       133.3700 
 1944   0.0000       4.906705       133.5182 
 1945   0.0000       4.908867       133.5771 
 1946   0.0000       4.910873       133.6317 
 1947   0.0000       4.914615       133.7335 
 1948   0.0000       4.917177       133.8032 
 1949   0.0000       4.918775       133.8467 
 1950   0.0000       4.922803       133.9563 
 1951   0.0000       4.923661       133.9796 
 1952   0.0000       4.926494       134.0567 
 1953   0.0000       4.930693       134.1710 
 1954   0.0000       4.934921       134.2860 
 1955   0.0000       4.936060       134.3170 
 1956   0.0000       4.938213       134.3756 
 1957   0.0000       4.941765       134.4723 
 1958   0.0000       4.944129       134.5366 
 1959   0.0000       4.945600       134.5766 
 1960   0.0000       4.948057       134.6435 
 1961   0.0000       4.953953       134.8039 
 1962   0.0000       4.954380       134.8155 
 1963   0.0000       4.959800       134.9630 
 1964   0.0000       4.961948       135.0215 
 1965   0.0000       4.965216       135.1104 
 1966   0.0000       4.967484       135.1721 
 1967   0.0000       4.968831       135.2088 
 1968   0.0000       4.972999       135.3222 
 1969   0.0000       4.980242       135.5193 
 1970   0.0000       4.982122       135.5704 
 1971   0.0000       4.982825       135.5896 
 1972   0.0000       4.991751       135.8325 
 1973   0.0000       4.993070       135.8684 
 1974   0.0000       4.996369       135.9581 
 1975   0.0000       4.997545       135.9901 
 1976   0.0000       5.002722       136.1310 
 1977   0.0000       5.006285       136.2279 
 1978   0.0000       5.009574       136.3174 
 1979   0.0000       5.017100       136.5222 
 1980   0.0000       5.028083       136.8211 
 1981   0.0000       5.034097       136.9847 
 1982   0.0000       5.034804       137.0040 
 1983   0.0000       5.039253       137.1250 
 1984   0.0000       5.042290       137.2077 
 1985   0.0000       5.045804       137.3033 
 1986   0.0000       5.053697       137.5181 
 1987   0.0000       5.055922       137.5786 
 1988   0.0000       5.059622       137.6793 
 1989   0.0000       5.061236       137.7232 
 1990   0.0000       5.062881       137.7680 
 1991   0.0000       5.071489       138.0022 
 1992   0.0000       5.076451       138.1373 
 1993   0.0000       5.077461       138.1647 
 1994   0.0000       5.088133       138.4551 
 1995   0.0000       5.092313       138.5689 
 1996   0.0000       5.095165       138.6465 
 1997   0.0000       5.100878       138.8020 
 1998   0.0000       5.102222       138.8385 
 1999   0.0000       5.108744       139.0160 
 2000   0.0000       5.110292       139.0581 
 2001   0.0000       5.121378       139.3598 
 2002   0.0000       5.125349       139.4678 
 2003   0.0000       5.128692       139.5588 
 2004   0.0000       5.136796       139.7793 
 2005   0.0000       5.138178       139.8169 
 2006   0.0000       5.143162       139.9525 
 2007   0.0000       5.147489       140.0703 
 2008   0.0000       5.153713       140.2397 
 2009   0.0000       5.154520       140.2616 
 2010   0.0000       5.159993       140.4105 
 2011   0.0000       5.164862       140.5430 
 2012   0.0000       5.166545       140.5888 
 2013   0.0000       5.168991       140.6554 
 2014   0.0000       5.177109       140.8763 
 2015   0.0000       5.185902       141.1156 
 2016   0.0000       5.186548       141.1332 
 2017   0.0000       5.192338       141.2907 
 2018   0.0000       5.195950       141.3890 
 2019   0.0000       5.206767       141.6833 
 2020   0.0000       5.211154       141.8027 
 2021   0.0000       5.216549       141.9495 
 2022   0.0000       5.221479       142.0837 
 2023   0.0000       5.224134       142.1559 
 2024   0.0000       5.228287       142.2689 
 2025   0.0000       5.229757       142.3089 
 2026   0.0000       5.233147       142.4012 
 2027   0.0000       5.241022       142.6155 
 2028   0.0000       5.245395       142.7344 
 2029   0.0000       5.254510       142.9825 
 2030   0.0000       5.258008       143.0777 
 2031   0.0000       5.259637       143.1220 
 2032   0.0000       5.267304       143.3306 
 2033   0.0000       5.276277       143.5748 
 2034   0.0000       5.281591       143.7194 
 2035   0.0000       5.288441       143.9058 
 2036   0.0000       5.292676       144.0210 
 2037   0.0000       5.299218       144.1990 
 2038   0.0000       5.312164       144.5513 
 2039   0.0000       5.318553       144.7252 
 2040   0.0000       5.324710       144.8927 
 2041   0.0000       5.326977       144.9544 
 2042   0.0000       5.329565       145.0248 
 2043   0.0000       5.334554       145.1606 
 2044   0.0000       5.336879       145.2239 
 2045   0.0000       5.345638       145.4622 
 2046   0.0000       5.352076       145.6374 
 2047   0.0000       5.357197       145.7767 
 2048   0.0000       5.364658       145.9798 
 2049   0.0000       5.372757       146.2001 
 2050   0.0000       5.380514       146.4112 
 2051   0.0000       5.383584       146.4948 
 2052   0.0000       5.385214       146.5391 
 2053   0.0000       5.397885       146.8839 
 2054   0.0000       5.402240       147.0024 
 2055   0.0000       5.408702       147.1783 
 2056   0.0000       5.414297       147.3305 
 2057   0.0000       5.418258       147.4383 
 2058   0.0000       5.429061       147.7323 
 2059   0.0000       5.433776       147.8606 
 2060   0.0000       5.439395       148.0135 
 2061   0.0000       5.441595       148.0733 
 2062   0.0000       5.449957       148.3009 
 2063   0.0000       5.460597       148.5904 
 2064   0.0000       5.474069       148.9570 
 2065   0.0000       5.477680       149.0553 
 2066   0.0000       5.481990       149.1725 
 2067   0.0000       5.496742       149.5739 
 2068   0.0000       5.499800       149.6572 
 2069   0.0000       5.523650       150.3062 
 2070   0.0000       5.542625       150.8225 
 2071   0.0000       5.546914       150.9392 
 2072   0.0000       5.552946       151.1033 
 2073   0.0000       5.564012       151.4045 
 2074   0.0000       5.575248       151.7102 
 2075   0.0000       5.616129       152.8226 
 2076   0.0000       5.626891       153.1155 
 2077   0.0000       5.639581       153.4608 
 2078   0.0000       5.643056       153.5554 
 2079   0.0000       5.665618       154.1693 
 2080   0.0000       5.685969       154.7231 
 2081   0.0000       5.694163       154.9461 
 2082   0.0000       5.701219       155.1381 
 2083   0.0000       5.707703       155.3145 
 2084   0.0000       5.715725       155.5328 
 2085   0.0000       5.718799       155.6164 
 2086   0.0000       5.724913       155.7828 
 2087   0.0000       5.738447       156.1511 
 2088   0.0000       5.742062       156.2495 
 2089   0.0000       5.748717       156.4305 
 2090   0.0000       5.756456       156.6411 
 2091   0.0000       5.762141       156.7958 
 2092   0.0000       5.765012       156.8739 
 2093   0.0000       5.779439       157.2665 
 2094   0.0000       5.782472       157.3491 
 2095   0.0000       5.800067       157.8278 
 2096   0.0000       5.809511       158.0848 
 2097   0.0000       5.813865       158.2033 
 2098   0.0000       5.822913       158.4495 
 2099   0.0000       5.835132       158.7820 
 2100   0.0000       5.837452       158.8451 
 2101   0.0000       5.842863       158.9924 
 2102   0.0000       5.866991       159.6489 
 2103   0.0000       5.869586       159.7196 
 2104   0.0000       5.876568       159.9095 
 2105   0.0000       5.880036       160.0039 
 2106   0.0000       5.895439       160.4230 
 2107   0.0000       5.910260       160.8264 
 2108   0.0000       5.912935       160.8991 
 2109   0.0000       5.939293       161.6164 
 2110   0.0000       5.945045       161.7729 
 2111   0.0000       5.953375       161.9996 
 2112   0.0000       5.962121       162.2376 
 2113   0.0000       5.967122       162.3736 
 2114   0.0000       5.971600       162.4955 
 2115   0.0000       5.987275       162.9220 
 2116   0.0000       5.991620       163.0403 
 2117   0.0000       5.999544       163.2559 
 2118   0.0000       6.008486       163.4992 
 2119   0.0000       6.010897       163.5648 
 2120   0.0000       6.016305       163.7120 
 2121   0.0000       6.019149       163.7894 
 2122   0.0000       6.022044       163.8682 
 2123   0.0000       6.026636       163.9931 
 2124   0.0000       6.029324       164.0662 
 2125   0.0000       6.032494       164.1525 
 2126   0.0000       6.039136       164.3333 
 2127   0.0000       6.043213       164.4442 
 2128   0.0000       6.047380       164.5576 
 2129   0.0000       6.049284       164.6094 
 2130   0.0000       6.050153       164.6330 
 2131   0.0000       6.053651       164.7282 
 2132   0.0000       6.064883       165.0339 
 2133   0.0000       6.068422       165.1301 
 2134   0.0000       6.069956       165.1719 
 2135   0.0000       6.072266       165.2347 
 2136   0.0000       6.078672       165.4091 
 2137   0.0000       6.079102       165.4208 
 2138   0.0000       6.081537       165.4870 
 2139   0.0000       6.087525       165.6500 
 2140   0.0000       6.092629       165.7889 
 2141   0.0000       6.093885       165.8230 
 2142   0.0000       6.098002       165.9351 
 2143   0.0000       6.103360       166.0809 
 2144   0.0000       6.104368       166.1083 
 2145   0.0000       6.106144       166.1566 
 2146   0.0000       6.112746       166.3363 
 2147   0.0000       6.115246       166.4043 
 2148   0.0000       6.116543       166.4396 
 2149   0.0000       6.118257       166.4862 
 2150   0.0000       6.121856       166.5842 
 2151   0.0000       6.123677       166.6337 
 2152   0.0000       6.128799       166.7731 
 2153   0.0000       6.131224       166.8391 
 2154   0.0000       6.136529       166.9834 
 2155   0.0000       6.139230       167.0569 
 2156   0.0000       6.143141       167.1634 
 2157   0.0000       6.146570       167.2567 
 2158   0.0000       6.151473       167.3901 
 2159   0.0000       6.154490       167.4722 
 2160   0.0000       6.167230       167.8189 
 2161   0.0000       6.170114       167.8974 
 2162   0.0000       6.173350       167.9854 
 2163   0.0000       6.176635       168.0748 
 2164   0.0000       6.180952       168.1922 
 2165   0.0000       6.187399       168.3677 
 2166   0.0000       6.195274       168.5820 
 2167   0.0000       6.211631       169.0271 
 2168   0.0000       6.214779       169.1127 
 2169   0.0000       6.216950       169.1718 
 2170   0.0000       6.226352       169.4277 
 2171   0.0000       6.234379       169.6461 
 2172   0.0000       6.243604       169.8971 
 2173   0.0000       6.248858       170.0401 
 2174   0.0000       6.258054       170.2903 
 2175   0.0000       6.266538       170.5212 
 2176   0.0000       6.273635       170.7143 
 2177   0.0000       6.285196       171.0289 
 2178   0.0000       6.295784       171.3170 
 2179   0.0000       6.296513       171.3368 
 2180   0.0000       6.299102       171.4073 
 2181   0.0000       6.320574       171.9916 
 2182   0.0000       6.327065       172.1682 
 2183   0.0000       6.349071       172.7670 
 2184   0.0000       6.352833       172.8694 
 2185   0.0000       6.359049       173.0385 
 2186   0.0000       6.363374       173.1562 
 2187   0.0000       6.370427       173.3481 
 2188   0.0000       6.374149       173.4494 
 2189   0.0000       6.379325       173.5903 
 2190   0.0000       6.388662       173.8443 
 2191   0.0000       6.391895       173.9323 
 2192   0.0000       6.398705       174.1176 
 2193   0.0000       6.398942       174.1241 
 2194   0.0000       6.405175       174.2937 
 2195   0.0000       6.418749       174.6630 
 2196   0.0000       6.422466       174.7642 
 2197   0.0000       6.430658       174.9871 
 2198   0.0000       6.432044       175.0248 
 2199   0.0000       6.433109       175.0538 
 2200   0.0000       6.452796       175.5895 
 2201   0.0000       6.453571       175.6106 
 2202   0.0000       6.458543       175.7459 
 2203   0.0000       6.463878       175.8911 
 2204   0.0000       6.467278       175.9836 
 2205   0.0000       6.468823       176.0256 
 2206   0.0000       6.475789       176.2152 
 2207   0.0000       6.478315       176.2839 
 2208   0.0000       6.487605       176.5367 
 2209   0.0000       6.489397       176.5855 
 2210   0.0000       6.496599       176.7815 
 2211   0.0000       6.501199       176.9066 
 2212   0.0000       6.511351       177.1829 
 2213   0.0000       6.515707       177.3014 
 2214   0.0000       6.520826       177.4407 
 2215   0.0000       6.533570       177.7875 
 2216   0.0000       6.545013       178.0989 
 2217   0.0000       6.548442       178.1922 
 2218   0.0000       6.557157       178.4293 
 2219   0.0000       6.560225       178.5128 
 2220   0.0000       6.563368       178.5983 
 2221   0.0000       6.565558       178.6579 
 2222   0.0000       6.567883       178.7212 
 2223   0.0000       6.569451       178.7638 
 2224   0.0000       6.572060       178.8349 
 2225   0.0000       6.572621       178.8501 
 2226   0.0000       6.575479       178.9279 
 2227   0.0000       6.576552       178.9571 
 2228   0.0000       6.577803       178.9911 
 2229   0.0000       6.578288       179.0043 
 2230   0.0000       6.580401       179.0618 
 2231   0.0000       6.580441       179.0629 
 2232   0.0000       6.581624       179.0951 
 2233   0.0000       6.582608       179.1219 
 2234   0.0000       6.589833       179.3185 
 2235   0.0000       6.593463       179.4172 
 2236   0.0000       6.601101       179.6251 
 2237   0.0000       6.605653       179.7489 
 2238   0.0000       6.607742       179.8058 
 2239   0.0000       6.608177       179.8176 
 2240   0.0000       6.610129       179.8707 
 2241   0.0000       6.612906       179.9463 
 2242   0.0000       6.615094       180.0059 
 2243   0.0000       6.620280       180.1470 
 2244   0.0000       6.625354       180.2850 
 2245   0.0000       6.630735       180.4315 
 2246   0.0000       6.633696       180.5120 
 2247   0.0000       6.637004       180.6021 
 2248   0.0000       6.637934       180.6274 
 2249   0.0000       6.640667       180.7017 
 2250   0.0000       6.642388       180.7486 
 2251   0.0000       6.643410       180.7764 
 2252   0.0000       6.644725       180.8122 
 2253   0.0000       6.645048       180.8210 
 2254   0.0000       6.646324       180.8557 
 2255   0.0000       6.648880       180.9252 
 2256   0.0000       6.651263       180.9901 
 2257   0.0000       6.656380       181.1293 
 2258   0.0000       6.657331       181.1552 
 2259   0.0000       6.659480       181.2137 
 2260   0.0000       6.660240       181.2343 
 2261   0.0000       6.661821       181.2774 
 2262   0.0000       6.662567       181.2977 
 2263   0.0000       6.664923       181.3618 
 2264   0.0000       6.665419       181.3753 
 2265   0.0000       6.667746       181.4386 
 2266   0.0000       6.671459       181.5396 
 2267   0.0000       6.674254       181.6157 
 2268   0.0000       6.675661       181.6540 
 2269   0.0000       6.677676       181.7088 
 2270   0.0000       6.680009       181.7723 
 2271   0.0000       6.681609       181.8158 
 2272   0.0000       6.682108       181.8294 
 2273   0.0000       6.687846       181.9855 
 2274   0.0000       6.689515       182.0310 
 2275   0.0000       6.690251       182.0510 
 2276   0.0000       6.692039       182.0996 
 2277   0.0000       6.695567       182.1956 
 2278   0.0000       6.697728       182.2545 
 2279   0.0000       6.700813       182.3384 
 2280   0.0000       6.704039       182.4262 
 2281   0.0000       6.707329       182.5157 
 2282   0.0000       6.710181       182.5933 
 2283   0.0000       6.710699       182.6074 
 2284   0.0000       6.712752       182.6633 
 2285   0.0000       6.714366       182.7072 
 2286   0.0000       6.716712       182.7710 
 2287   0.0000       6.717756       182.7994 
 2288   0.0000       6.721242       182.8943 
 2289   0.0000       6.725958       183.0226 
 2290   0.0000       6.727900       183.0755 
 2291   0.0000       6.732086       183.1894 
 2292   0.0000       6.733469       183.2270 
 2293   0.0000       6.735755       183.2892 
 2294   0.0000       6.736347       183.3053 
 2295   0.0000       6.739907       183.4022 
 2296   0.0000       6.740644       183.4223 
 2297   0.0000       6.744235       183.5200 
 2298   0.0000       6.744640       183.5310 
 2299   0.0000       6.748166       183.6269 
 2300   0.0000       6.749391       183.6603 
 2301   0.0000       6.750317       183.6855 
 2302   0.0000       6.753786       183.7798 
 2303   0.0000       6.755900       183.8374 
 2304   0.0000       6.758727       183.9143 
 2305   0.0000       6.760778       183.9701 
 2306   0.0000       6.763877       184.0545 
 2307   0.0000       6.767375       184.1496 
 2308   0.0000       6.769256       184.2008 
 2309   0.0000       6.771952       184.2742 
 2310   0.0000       6.773859       184.3261 
 2311   0.0000       6.776408       184.3954 
 2312   0.0000       6.777063       184.4132 
 2313   0.0000       6.780516       184.5072 
 2314   0.0000       6.781301       184.5286 
 2315   0.0000       6.783269       184.5821 
 2316   0.0000       6.785868       184.6529 
 2317   0.0000       6.786373       184.6666 
 2318   0.0000       6.789845       184.7611 
 2319   0.0000       6.791445       184.8046 
 2320   0.0000       6.792305       184.8280 
 2321   0.0000       6.794746       184.8944 
 2322   0.0000       6.796172       184.9332 
 2323   0.0000       6.801153       185.0688 
 2324   0.0000       6.802429       185.1035 
 2325   0.0000       6.803863       185.1425 
 2326   0.0000       6.807347       185.2373 
 2327   0.0000       6.809609       185.2989 
 2328   0.0000       6.810867       185.3331 
 2329   0.0000       6.811948       185.3625 
 2330   0.0000       6.819176       185.5592 
 2331   0.0000       6.821381       185.6192 
 2332   0.0000       6.822614       185.6528 
 2333   0.0000       6.824936       185.7160 
 2334   0.0000       6.827736       185.7921 
 2335   0.0000       6.827910       185.7969 
 2336   0.0000       6.828665       185.8174 
 2337   0.0000       6.829974       185.8531 
 2338   0.0000       6.832480       185.9212 
 2339   0.0000       6.834087       185.9650 
 2340   0.0000       6.834870       185.9863 
 2341   0.0000       6.838636       186.0888 
 2342   0.0000       6.844038       186.2357 
 2343   0.0000       6.848899       186.3680 
 2344   0.0000       6.851072       186.4271 
 2345   0.0000       6.852840       186.4752 
 2346   0.0000       6.854811       186.5289 
 2347   0.0000       6.855979       186.5607 
 2348   0.0000       6.857621       186.6054 
 2349   0.0000       6.860799       186.6918 
 2350   0.0000       6.861311       186.7058 
 2351   0.0000       6.866457       186.8458 
 2352   0.0000       6.868200       186.8932 
 2353   0.0000       6.870725       186.9619 
 2354   0.0000       6.873225       187.0300 
 2355   0.0000       6.878388       187.1704 
 2356   0.0000       6.880255       187.2213 
 2357   0.0000       6.882518       187.2828 
 2358   0.0000       6.886863       187.4011 
 2359   0.0000       6.887496       187.4183 
 2360   0.0000       6.889218       187.4652 
 2361   0.0000       6.892636       187.5582 
 2362   0.0000       6.897194       187.6822 
 2363   0.0000       6.900991       187.7855 
 2364   0.0000       6.902934       187.8384 
 2365   0.0000       6.903818       187.8624 
 2366   0.0000       6.909205       188.0090 
 2367   0.0000       6.911412       188.0691 
 2368   0.0000       6.913733       188.1322 
 2369   0.0000       6.917011       188.2215 
 2370   0.0000       6.919574       188.2912 
 2371   0.0000       6.923243       188.3910 
 2372   0.0000       6.927214       188.4991 
 2373   0.0000       6.927456       188.5057 
 2374   0.0000       6.933372       188.6666 
 2375   0.0000       6.935784       188.7323 
 2376   0.0000       6.940304       188.8553 
 2377   0.0000       6.949232       189.0982 
 2378   0.0000       6.951505       189.1601 
 2379   0.0000       6.952820       189.1958 
 2380   0.0000       6.957722       189.3293 
 2381   0.0000       6.962653       189.4634 
 2382   0.0000       6.967430       189.5934 
 2383   0.0000       6.971461       189.7031 
 2384   0.0000       6.981187       189.9678 
 2385   0.0000       6.982247       189.9966 
 2386   0.0000       6.987148       190.1300 
 2387   0.0000       6.989879       190.2043 
 2388   0.0000       6.998750       190.4457 
 2389   0.0000       7.002382       190.5445 
 2390   0.0000       7.010781       190.7731 
 2391   0.0000       7.011366       190.7890 
 2392   0.0000       7.019621       191.0136 
 2393   0.0000       7.028098       191.2443 
 2394   0.0000       7.030504       191.3098 
 2395   0.0000       7.038157       191.5180 
 2396   0.0000       7.041128       191.5988 
 2397   0.0000       7.047755       191.7792 
 2398   0.0000       7.050187       191.8453 
 2399   0.0000       7.054802       191.9709 
 2400   0.0000       7.057456       192.0432 
 2401   0.0000       7.057780       192.0519 
 2402   0.0000       7.064633       192.2384 
 2403   0.0000       7.071606       192.4282 
 2404   0.0000       7.074345       192.5027 
 2405   0.0000       7.076514       192.5617 
 2406   0.0000       7.079798       192.6511 
 2407   0.0000       7.083586       192.7542 
 2408   0.0000       7.093623       193.0273 
 2409   0.0000       7.096606       193.1085 
 2410   0.0000       7.102185       193.2603 
 2411   0.0000       7.108866       193.4421 
 2412   0.0000       7.119005       193.7180 
 2413   0.0000       7.123945       193.8524 
 2414   0.0000       7.135921       194.1783 
 2415   0.0000       7.147755       194.5003 
 2416   0.0000       7.153085       194.6453 
 2417   0.0000       7.165799       194.9913 
 2418   0.0000       7.168339       195.0604 
 2419   0.0000       7.181912       195.4298 
 2420   0.0000       7.190079       195.6520 
 2421   0.0000       7.191778       195.6982 
 2422   0.0000       7.204322       196.0396 
 2423   0.0000       7.206880       196.1092 
 2424   0.0000       7.218515       196.4258 
 2425   0.0000       7.226100       196.6322 
 2426   0.0000       7.235437       196.8862 
 2427   0.0000       7.236818       196.9238 
 2428   0.0000       7.249736       197.2753 
 2429   0.0000       7.260644       197.5722 
 2430   0.0000       7.262619       197.6259 
 2431   0.0000       7.273432       197.9201 
 2432   0.0000       7.279710       198.0910 
 2433   0.0000       7.281910       198.1508 
 2434   0.0000       7.284851       198.2309 
 2435   0.0000       7.298519       198.6028 
 2436   0.0000       7.300464       198.6557 
 2437   0.0000       7.306356       198.8161 
 2438   0.0000       7.312013       198.9700 
 2439   0.0000       7.316120       199.0818 
 2440   0.0000       7.318841       199.1558 
 2441   0.0000       7.326440       199.3626 
 2442   0.0000       7.334333       199.5774 
 2443   0.0000       7.342577       199.8017 
 2444   0.0000       7.356105       200.1698 
 2445   0.0000       7.357571       200.2097 
 2446   0.0000       7.365243       200.4184 
 2447   0.0000       7.370100       200.5506 
 2448   0.0000       7.371837       200.5979 
 2449   0.0000       7.381912       200.8720 
 2450   0.0000       7.382862       200.8979 
 2451   0.0000       7.385712       200.9754 
 2452   0.0000       7.391548       201.1342 
 2453   0.0000       7.396417       201.2668 
 2454   0.0000       7.400356       201.3739 
 2455   0.0000       7.407311       201.5632 
 2456   0.0000       7.410013       201.6367 
 2457   0.0000       7.413698       201.7370 
 2458   0.0000       7.414561       201.7605 
 2459   0.0000       7.419996       201.9084 
 2460   0.0000       7.431467       202.2205 
 2461   0.0000       7.434921       202.3145 
 2462   0.0000       7.445165       202.5932 
 2463   0.0000       7.447627       202.6602 
 2464   0.0000       7.455736       202.8809 
 2465   0.0000       7.458285       202.9503 
 2466   0.0000       7.464633       203.1230 
 2467   0.0000       7.471694       203.3151 
 2468   0.0000       7.476591       203.4484 
 2469   0.0000       7.485548       203.6921 
 2470   0.0000       7.490540       203.8280 
 2471   0.0000       7.501257       204.1196 
 2472   0.0000       7.506714       204.2681 
 2473   0.0000       7.507790       204.2974 
 2474   0.0000       7.513789       204.4606 
 2475   0.0000       7.518626       204.5922 
 2476   0.0000       7.519537       204.6170 
 2477   0.0000       7.525850       204.7888 
 2478   0.0000       7.529329       204.8835 
 2479   0.0000       7.535289       205.0456 
 2480   0.0000       7.543062       205.2572 
 2481   0.0000       7.556998       205.6364 
 2482   0.0000       7.559171       205.6955 
 2483   0.0000       7.561867       205.7689 
 2484   0.0000       7.570185       205.9952 
 2485   0.0000       7.573788       206.0932 
 2486   0.0000       7.575633       206.1435 
 2487   0.0000       7.588184       206.4850 
 2488   0.0000       7.622940       207.4307 
 2489   0.0000       7.633688       207.7232 
 2490   0.0000       7.636090       207.7886 
 2491   0.0000       7.704409       209.6476 
 2492   0.0000       7.706680       209.7094 
 2493   0.0000       7.746768       210.8003 
 2494   0.0000       7.769511       211.4192 
 2495   0.0000       7.772955       211.5129 
 2496   0.0000       8.026403       218.4095 
 2497   0.0000       8.046393       218.9535 
 2498   0.0000       8.056402       219.2258 
 2499   0.0000       8.069266       219.5759 
 2500   0.0000       8.077200       219.7918 
 2501   0.0000       8.084109       219.9798 
 2502   0.0000       8.098157       220.3621 
 2503   0.0000       8.112486       220.7520 
 2504   0.0000       8.139793       221.4950 
 2505   0.0000       8.150807       221.7947 
 2506   0.0000       8.169191       222.2950 
 2507   0.0000       8.191043       222.8896 
 2508   0.0000       8.209772       223.3993 
 2509   0.0000       8.221987       223.7317 
 2510   0.0000       8.239284       224.2023 
 2511   0.0000       8.249595       224.4829 
 2512   0.0000       8.269997       225.0380 
 2513   0.0000       8.282703       225.3838 
 2514   0.0000       8.299410       225.8384 
 2515   0.0000       8.302595       225.9251 
 2516   0.0000       8.313342       226.2175 
 2517   0.0000       8.324538       226.5222 
 2518   0.0000       8.329336       226.6528 
 2519   0.0000       8.332104       226.7281 
 2520   0.0000       8.335686       226.8255 
 2521   0.0000       8.348764       227.1814 
 2522   0.0000       8.392903       228.3825 
 2523   0.0000       8.398205       228.5268 
 2524   0.0000       8.427008       229.3105 
 2525   0.0000       8.461275       230.2430 
 2526   0.0000       8.482229       230.8132 
 2527   0.0000      12.675554       344.9194 
 2528   0.0000      12.855907       349.8270 
 2529   0.0000      13.161470       358.1418 
 2530   0.0000      13.218431       359.6918 
 2531   0.0000      13.239246       360.2582 
 2532   0.0000      13.245282       360.4224 
 2533   0.0000      13.254764       360.6805 
 2534   0.0000      13.297414       361.8410 
 2535   0.0000      13.385886       364.2485 
 2536   0.0000      13.569336       369.2404 
 2537   0.0000      13.667331       371.9070 
 2538   0.0000      13.678152       372.2014 
 2539   0.0000      13.719174       373.3177 
 2540   0.0000      13.738592       373.8461 
 2541   0.0000      13.766146       374.5959 
 2542   0.0000      13.917250       378.7076 
 2543   0.0000      13.965440       380.0189 
 2544   0.0000      14.108954       383.9242 
 2545   0.0000      14.150454       385.0534 
 2546   0.0000      14.185723       386.0132 
 2547   0.0000      14.230179       387.2229 
 2548   0.0000      14.302753       389.1977 
 2549   0.0000      14.371423       391.0663 
 2550   0.0000      14.431547       392.7024 
 2551   0.0000      14.543925       395.7603 
 2552   0.0000      14.575057       396.6075 
 2553   0.0000      14.759579       401.6286 
 2554   0.0000      14.989644       407.8889 
 2555   0.0000      15.014512       408.5656 
 2556   0.0000      15.145591       412.1325 
 2557   0.0000      15.280829       415.8125 
 2558   0.0000      15.605093       424.6362 
 2559   0.0000      16.353765       445.0086 
 2560   0.0000      16.445127       447.4946 
 2561   0.0000      17.009345       462.8478 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.124714
   1 H :    0.209375
   2 H :    0.162740
   3 C :   -0.341640
   4 H :    0.157592
   5 H :    0.166236
   6 C :   -0.195951
   7 H :    0.159126
   8 H :    0.114896
   9 C :   -0.075269
  10 H :    0.227777
  11 H :    0.195532
  12 O :   -0.641423
  13 H :    0.270787
  14 O :   -0.522411
  15 H :    0.267614
  16 O :   -0.562820
  17 H :    0.295483
  18 H :    0.277458
  19 O :   -0.393770
  20 H :    0.219561
  21 H :    0.193227
  22 O :   -0.465441
  23 H :    0.260303
  24 H :    0.196941
  25 O :   -0.416199
  26 H :    0.181831
  27 H :    0.235534
  28 O :   -0.469620
  29 H :    0.168487
  30 H :    0.263476
  31 O :   -0.496174
  32 H :    0.272169
  33 H :    0.310890
  34 O :   -0.472201
  35 H :    0.212067
  36 H :    0.250974
  37 O :   -0.625657
  38 H :    0.295284
  39 H :    0.309027
  40 O :   -0.613149
  41 H :    0.265476
  42 H :    0.315828
  43 O :   -0.542209
  44 H :    0.291612
  45 H :    0.197961
  46 O :   -0.558849
  47 H :    0.273466
  48 H :    0.265258
  49 O :   -0.560846
  50 H :    0.275830
  51 H :    0.300516
  52 O :   -0.614200
  53 H :    0.389863
  54 H :    0.243592
  55 O :   -0.522039
  56 H :    0.204073
  57 H :    0.297344
  58 O :   -0.726178
  59 H :    0.329892
  60 H :    0.354454
  61 O :   -0.589522
  62 H :    0.277667
  63 H :    0.335812
  64 O :   -0.491229
  65 H :    0.254543
  66 H :    0.287429
  67 O :   -0.731806
  68 H :    0.340527
  69 H :    0.361787
  70 O :   -0.630858
  71 H :    0.274927
  72 H :    0.321336
  73 O :   -0.500192
  74 H :    0.262745
  75 H :    0.271343
  76 O :   -0.515449
  77 H :    0.279613
  78 H :    0.283496
  79 O :   -0.535723
  80 H :    0.309243
  81 H :    0.258914
  82 O :   -0.601123
  83 H :    0.322509
  84 H :    0.263155
  85 O :   -0.629357
  86 H :    0.302235
  87 H :    0.328299
  88 O :   -0.560363
  89 H :    0.335649
  90 H :    0.239372
  91 O :   -0.629813
  92 H :    0.345753
  93 H :    0.288927
  94 O :   -0.422785
  95 H :    0.179797
  96 H :    0.230798
  97 O :   -0.651076
  98 H :    0.329101
  99 H :    0.270174
 100 O :   -0.572254
 101 H :    0.320344
 102 H :    0.247265
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.693700
   1 H :    0.177024
   2 H :    0.174906
   3 C :   -0.411685
   4 H :    0.173974
   5 H :    0.148592
   6 C :   -0.393826
   7 H :    0.189360
   8 H :    0.192946
   9 C :   -0.687185
  10 H :    0.159396
  11 H :    0.172628
  12 O :    0.321311
  13 H :   -0.028080
  14 O :    0.332960
  15 H :   -0.026805
  16 O :    0.213397
  17 H :   -0.147777
  18 H :   -0.074779
  19 O :    0.301125
  20 H :   -0.149243
  21 H :   -0.105071
  22 O :    0.341281
  23 H :   -0.166553
  24 H :   -0.139472
  25 O :    0.318674
  26 H :   -0.176360
  27 H :   -0.111816
  28 O :    0.260258
  29 H :   -0.127498
  30 H :   -0.143799
  31 O :    0.287190
  32 H :   -0.080538
  33 H :    0.018242
  34 O :    0.301173
  35 H :   -0.170560
  36 H :   -0.154851
  37 O :    0.224344
  38 H :   -0.144502
  39 H :   -0.144133
  40 O :    0.158022
  41 H :   -0.114055
  42 H :   -0.126105
  43 O :    0.264897
  44 H :   -0.130297
  45 H :   -0.182979
  46 O :    0.255256
  47 H :   -0.120182
  48 H :   -0.177728
  49 O :    0.186734
  50 H :   -0.026916
  51 H :   -0.114993
  52 O :    0.148781
  53 H :   -0.037825
  54 H :   -0.128328
  55 O :    0.271415
  56 H :   -0.165166
  57 H :   -0.137182
  58 O :    0.141587
  59 H :   -0.110979
  60 H :   -0.107901
  61 O :    0.176945
  62 H :   -0.064834
  63 H :   -0.023170
  64 O :    0.266857
  65 H :   -0.078904
  66 H :   -0.068181
  67 O :    0.126498
  68 H :   -0.082054
  69 H :   -0.099036
  70 O :    0.157457
  71 H :   -0.150281
  72 H :   -0.116497
  73 O :    0.304429
  74 H :   -0.098349
  75 H :   -0.116210
  76 O :    0.289984
  77 H :   -0.036790
  78 H :   -0.118283
  79 O :    0.266193
  80 H :   -0.097029
  81 H :   -0.089856
  82 O :    0.204794
  83 H :   -0.046029
  84 H :   -0.194087
  85 O :    0.189544
  86 H :   -0.125936
  87 H :   -0.080325
  88 O :    0.171187
  89 H :    0.011909
  90 H :   -0.116388
  91 O :    0.240676
  92 H :   -0.059519
  93 H :   -0.129866
  94 O :    0.256986
  95 H :   -0.131834
  96 H :   -0.115340
  97 O :    0.101214
  98 H :   -0.157774
  99 H :   -0.124717
 100 O :    0.226246
 101 H :   -0.066261
 102 H :   -0.179979
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.579013  s :     2.579013
      pz      :     0.825244  p :     2.517114
      px      :     0.828900
      py      :     0.862971
      dz2     :     0.289321  d :     1.093701
      dxz     :     0.272732
      dyz     :     0.159927
      dx2y2   :     0.092554
      dxy     :     0.279167
      f0      :     0.121095  f :     0.503871
      f+1     :     0.081758
      f-1     :     0.061981
      f+2     :     0.079869
      f-2     :     0.099988
      f+3     :     0.035633
      f-3     :     0.023548
  1 H s       :     0.675089  s :     0.675089
      pz      :     0.028042  p :     0.125285
      px      :     0.040987
      py      :     0.056255
      dz2     :     0.002730  d :     0.022602
      dxz     :     0.002592
      dyz     :     0.003776
      dx2y2   :     0.006172
      dxy     :     0.007331
  2 H s       :     0.658487  s :     0.658487
      pz      :     0.032685  p :     0.141266
      px      :     0.043731
      py      :     0.064850
      dz2     :     0.003009  d :     0.025341
      dxz     :     0.003104
      dyz     :     0.004415
      dx2y2   :     0.006911
      dxy     :     0.007902
  3 C s       :     2.558493  s :     2.558493
      pz      :     0.869291  p :     2.607899
      px      :     0.868702
      py      :     0.869906
      dz2     :     0.159654  d :     0.876233
      dxz     :     0.200873
      dyz     :     0.163143
      dx2y2   :     0.122968
      dxy     :     0.229595
      f0      :     0.070264  f :     0.369060
      f+1     :     0.041808
      f-1     :     0.048320
      f+2     :     0.032733
      f-2     :     0.074541
      f+3     :     0.034263
      f-3     :     0.067131
  4 H s       :     0.642730  s :     0.642730
      pz      :     0.040605  p :     0.154405
      px      :     0.057934
      py      :     0.055866
      dz2     :     0.002623  d :     0.028890
      dxz     :     0.005442
      dyz     :     0.004277
      dx2y2   :     0.008900
      dxy     :     0.007648
  5 H s       :     0.654964  s :     0.654964
      pz      :     0.062530  p :     0.164495
      px      :     0.058871
      py      :     0.043095
      dz2     :     0.009127  d :     0.031949
      dxz     :     0.007634
      dyz     :     0.005390
      dx2y2   :     0.004555
      dxy     :     0.005243
  6 C s       :     2.571904  s :     2.571904
      pz      :     0.830934  p :     2.580515
      px      :     0.854680
      py      :     0.894901
      dz2     :     0.097749  d :     0.875243
      dxz     :     0.220214
      dyz     :     0.132175
      dx2y2   :     0.203546
      dxy     :     0.221560
      f0      :     0.041926  f :     0.366164
      f+1     :     0.024521
      f-1     :     0.033996
      f+2     :     0.029679
      f-2     :     0.077994
      f+3     :     0.053858
      f-3     :     0.104190
  7 H s       :     0.651774  s :     0.651774
      pz      :     0.057046  p :     0.133917
      px      :     0.045045
      py      :     0.031825
      dz2     :     0.007688  d :     0.024950
      dxz     :     0.007545
      dyz     :     0.004575
      dx2y2   :     0.002239
      dxy     :     0.002904
  8 H s       :     0.637892  s :     0.637892
      pz      :     0.055057  p :     0.142048
      px      :     0.051894
      py      :     0.035097
      dz2     :     0.007162  d :     0.027114
      dxz     :     0.007232
      dyz     :     0.004313
      dx2y2   :     0.003998
      dxy     :     0.004409
  9 C s       :     2.565785  s :     2.565785
      pz      :     0.863737  p :     2.520977
      px      :     0.859013
      py      :     0.798228
      dz2     :     0.137440  d :     1.099579
      dxz     :     0.238918
      dyz     :     0.160620
      dx2y2   :     0.281418
      dxy     :     0.281183
      f0      :     0.053603  f :     0.500844
      f+1     :     0.033960
      f-1     :     0.055216
      f+2     :     0.037038
      f-2     :     0.085687
      f+3     :     0.083658
      f-3     :     0.151683
 10 H s       :     0.666782  s :     0.666782
      pz      :     0.067106  p :     0.146083
      px      :     0.047043
      py      :     0.031934
      dz2     :     0.009635  d :     0.027739
      dxz     :     0.008791
      dyz     :     0.005194
      dx2y2   :     0.001664
      dxy     :     0.002454
 11 H s       :     0.655201  s :     0.655201
      pz      :     0.056705  p :     0.144610
      px      :     0.053738
      py      :     0.034166
      dz2     :     0.007549  d :     0.027561
      dxz     :     0.007996
      dyz     :     0.004462
      dx2y2   :     0.003563
      dxy     :     0.003990
 12 O s       :     3.098374  s :     3.098374
      pz      :     1.315646  p :     4.170035
      px      :     1.483587
      py      :     1.370803
      dz2     :     0.055860  d :     0.331176
      dxz     :     0.043242
      dyz     :     0.078158
      dx2y2   :     0.081358
      dxy     :     0.072557
      f0      :     0.012879  f :     0.079104
      f+1     :     0.004970
      f-1     :     0.009834
      f+2     :     0.002646
      f-2     :     0.015553
      f+3     :     0.010005
      f-3     :     0.023219
 13 H s       :     0.558036  s :     0.558036
      pz      :     0.202210  p :     0.376311
      px      :     0.094084
      py      :     0.080017
      dz2     :     0.033455  d :     0.093733
      dxz     :     0.028227
      dyz     :     0.026077
      dx2y2   :     0.002719
      dxy     :     0.003255
 14 O s       :     3.098945  s :     3.098945
      pz      :     1.257271  p :     4.145981
      px      :     1.378751
      py      :     1.509959
      dz2     :     0.105394  d :     0.338780
      dxz     :     0.083394
      dyz     :     0.048312
      dx2y2   :     0.037296
      dxy     :     0.064385
      f0      :     0.017812  f :     0.083333
      f+1     :     0.020535
      f-1     :     0.003446
      f+2     :     0.012792
      f-2     :     0.016458
      f+3     :     0.003100
      f-3     :     0.009190
 15 H s       :     0.556639  s :     0.556639
      pz      :     0.149895  p :     0.372752
      px      :     0.118806
      py      :     0.104051
      dz2     :     0.024902  d :     0.097414
      dxz     :     0.026611
      dyz     :     0.019615
      dx2y2   :     0.012384
      dxy     :     0.013901
 16 O s       :     3.221520  s :     3.221520
      pz      :     1.415160  p :     4.435401
      px      :     1.563306
      py      :     1.456936
      dz2     :     0.047132  d :     0.108999
      dxz     :     0.020480
      dyz     :     0.008270
      dx2y2   :     0.019807
      dxy     :     0.013310
      f0      :     0.003454  f :     0.020682
      f+1     :     0.005167
      f-1     :     0.003844
      f+2     :     0.002155
      f-2     :     0.001101
      f+3     :     0.002528
      f-3     :     0.002433
 17 H s       :     0.598453  s :     0.598453
      pz      :     0.094039  p :     0.450705
      px      :     0.121790
      py      :     0.234875
      dz2     :     0.010562  d :     0.098619
      dxz     :     0.003542
      dyz     :     0.025812
      dx2y2   :     0.028390
      dxy     :     0.030313
 18 H s       :     0.602276  s :     0.602276
      pz      :     0.183422  p :     0.382483
      px      :     0.109374
      py      :     0.089686
      dz2     :     0.030291  d :     0.090021
      dxz     :     0.025183
      dyz     :     0.022370
      dx2y2   :     0.005737
      dxy     :     0.006440
 19 O s       :     3.153083  s :     3.153083
      pz      :     1.338836  p :     4.416587
      px      :     1.564793
      py      :     1.512958
      dz2     :     0.029435  d :     0.109463
      dxz     :     0.019218
      dyz     :     0.028360
      dx2y2   :     0.020314
      dxy     :     0.012136
      f0      :     0.003488  f :     0.019742
      f+1     :     0.000596
      f-1     :     0.006140
      f+2     :     0.001518
      f-2     :     0.004365
      f+3     :     0.001436
      f-3     :     0.002199
 20 H s       :     0.626140  s :     0.626140
      pz      :     0.170042  p :     0.414675
      px      :     0.112007
      py      :     0.132625
      dz2     :     0.031947  d :     0.108428
      dxz     :     0.031935
      dyz     :     0.033337
      dx2y2   :     0.005335
      dxy     :     0.005875
 21 H s       :     0.622959  s :     0.622959
      pz      :     0.101846  p :     0.380324
      px      :     0.137328
      py      :     0.141149
      dz2     :     0.021553  d :     0.101787
      dxz     :     0.016497
      dyz     :     0.019150
      dx2y2   :     0.024318
      dxy     :     0.020270
 22 O s       :     3.155261  s :     3.155261
      pz      :     1.370493  p :     4.371099
      px      :     1.586751
      py      :     1.413855
      dz2     :     0.043108  d :     0.111197
      dxz     :     0.009915
      dyz     :     0.013365
      dx2y2   :     0.030906
      dxy     :     0.013903
      f0      :     0.007679  f :     0.021163
      f+1     :     0.002378
      f-1     :     0.003631
      f+2     :     0.000872
      f-2     :     0.001065
      f+3     :     0.002935
      f-3     :     0.002602
 23 H s       :     0.621272  s :     0.621272
      pz      :     0.093666  p :     0.437957
      px      :     0.134935
      py      :     0.209356
      dz2     :     0.012608  d :     0.107324
      dxz     :     0.003015
      dyz     :     0.027594
      dx2y2   :     0.028107
      dxy     :     0.035999
 24 H s       :     0.626090  s :     0.626090
      pz      :     0.187189  p :     0.405431
      px      :     0.122203
      py      :     0.096038
      dz2     :     0.034753  d :     0.107951
      dxz     :     0.039139
      dyz     :     0.032233
      dx2y2   :     0.001148
      dxy     :     0.000679
 25 O s       :     3.156586  s :     3.156586
      pz      :     1.537694  p :     4.380449
      px      :     1.387043
      py      :     1.455712
      dz2     :     0.013618  d :     0.121239
      dxz     :     0.025109
      dyz     :     0.016707
      dx2y2   :     0.052017
      dxy     :     0.013787
      f0      :     0.003443  f :     0.023053
      f+1     :     0.001217
      f-1     :     0.000821
      f+2     :     0.007041
      f-2     :     0.001120
      f+3     :     0.004927
      f-3     :     0.004484
 26 H s       :     0.638393  s :     0.638393
      pz      :     0.128808  p :     0.423845
      px      :     0.181786
      py      :     0.113250
      dz2     :     0.018641  d :     0.114123
      dxz     :     0.031464
      dyz     :     0.006612
      dx2y2   :     0.025139
      dxy     :     0.032268
 27 H s       :     0.599523  s :     0.599523
      pz      :     0.112124  p :     0.412014
      px      :     0.086372
      py      :     0.213518
      dz2     :     0.016766  d :     0.100280
      dxz     :     0.006146
      dyz     :     0.030589
      dx2y2   :     0.024623
      dxy     :     0.022157
 28 O s       :     3.186290  s :     3.186290
      pz      :     1.339773  p :     4.417811
      px      :     1.555895
      py      :     1.522144
      dz2     :     0.018168  d :     0.115559
      dxz     :     0.039510
      dyz     :     0.033048
      dx2y2   :     0.017745
      dxy     :     0.007087
      f0      :     0.002218  f :     0.020082
      f+1     :     0.003018
      f-1     :     0.003870
      f+2     :     0.006270
      f-2     :     0.002358
      f+3     :     0.001037
      f-3     :     0.001311
 29 H s       :     0.635575  s :     0.635575
      pz      :     0.116945  p :     0.388947
      px      :     0.109600
      py      :     0.162402
      dz2     :     0.024439  d :     0.102977
      dxz     :     0.015535
      dyz     :     0.025354
      dx2y2   :     0.017747
      dxy     :     0.019902
 30 H s       :     0.583281  s :     0.583281
      pz      :     0.214723  p :     0.466305
      px      :     0.145719
      py      :     0.105863
      dz2     :     0.025350  d :     0.094213
      dxz     :     0.024635
      dyz     :     0.025119
      dx2y2   :     0.009526
      dxy     :     0.009583
 31 O s       :     3.191705  s :     3.191705
      pz      :     1.439953  p :     4.353256
      px      :     1.462130
      py      :     1.451173
      dz2     :     0.020912  d :     0.139365
      dxz     :     0.044797
      dyz     :     0.031946
      dx2y2   :     0.026482
      dxy     :     0.015228
      f0      :     0.003458  f :     0.028484
      f+1     :     0.007432
      f-1     :     0.002827
      f+2     :     0.003502
      f-2     :     0.006382
      f+3     :     0.001705
      f-3     :     0.003179
 32 H s       :     0.610568  s :     0.610568
      pz      :     0.147865  p :     0.368082
      px      :     0.118789
      py      :     0.101428
      dz2     :     0.027013  d :     0.101888
      dxz     :     0.024692
      dyz     :     0.020472
      dx2y2   :     0.017081
      dxy     :     0.012630
 33 H s       :     0.583228  s :     0.583228
      pz      :     0.109418  p :     0.315102
      px      :     0.094580
      py      :     0.111104
      dz2     :     0.013500  d :     0.083429
      dxz     :     0.015390
      dyz     :     0.019082
      dx2y2   :     0.020147
      dxy     :     0.015310
 34 O s       :     3.157444  s :     3.157444
      pz      :     1.402090  p :     4.456774
      px      :     1.639658
      py      :     1.415026
      dz2     :     0.031129  d :     0.068075
      dxz     :     0.002849
      dyz     :     0.010224
      dx2y2   :     0.019194
      dxy     :     0.004679
      f0      :     0.006430  f :     0.016535
      f+1     :     0.001266
      f-1     :     0.003657
      f+2     :     0.000567
      f-2     :     0.000421
      f+3     :     0.001611
      f-3     :     0.002582
 35 H s       :     0.629714  s :     0.629714
      pz      :     0.096632  p :     0.434079
      px      :     0.131209
      py      :     0.206238
      dz2     :     0.011562  d :     0.106767
      dxz     :     0.002086
      dyz     :     0.029107
      dx2y2   :     0.027195
      dxy     :     0.036817
 36 H s       :     0.631267  s :     0.631267
      pz      :     0.183711  p :     0.412042
      px      :     0.130247
      py      :     0.098084
      dz2     :     0.036633  d :     0.111542
      dxz     :     0.039964
      dyz     :     0.032093
      dx2y2   :     0.001661
      dxy     :     0.001191
 37 O s       :     3.196196  s :     3.196196
      pz      :     1.567793  p :     4.454593
      px      :     1.414065
      py      :     1.472736
      dz2     :     0.021868  d :     0.105674
      dxz     :     0.027856
      dyz     :     0.007821
      dx2y2   :     0.025306
      dxy     :     0.022824
      f0      :     0.001522  f :     0.019194
      f+1     :     0.002228
      f-1     :     0.002116
      f+2     :     0.003381
      f-2     :     0.001171
      f+3     :     0.005336
      f-3     :     0.003439
 38 H s       :     0.605194  s :     0.605194
      pz      :     0.107673  p :     0.434793
      px      :     0.121213
      py      :     0.205907
      dz2     :     0.009094  d :     0.104514
      dxz     :     0.005546
      dyz     :     0.029381
      dx2y2   :     0.033697
      dxy     :     0.026797
 39 H s       :     0.595028  s :     0.595028
      pz      :     0.151443  p :     0.453329
      px      :     0.203206
      py      :     0.098680
      dz2     :     0.020321  d :     0.095776
      dxz     :     0.025142
      dyz     :     0.008946
      dx2y2   :     0.018561
      dxy     :     0.022807
 40 O s       :     3.235887  s :     3.235887
      pz      :     1.581268  p :     4.526463
      px      :     1.459239
      py      :     1.485956
      dz2     :     0.002550  d :     0.061546
      dxz     :     0.022111
      dyz     :     0.012409
      dx2y2   :     0.015501
      dxy     :     0.008974
      f0      :     0.002525  f :     0.018081
      f+1     :     0.001408
      f-1     :     0.000724
      f+2     :     0.006082
      f-2     :     0.003806
      f+3     :     0.002234
      f-3     :     0.001302
 41 H s       :     0.626540  s :     0.626540
      pz      :     0.135157  p :     0.385916
      px      :     0.100358
      py      :     0.150402
      dz2     :     0.018643  d :     0.101599
      dxz     :     0.011178
      dyz     :     0.026789
      dx2y2   :     0.025010
      dxy     :     0.019978
 42 H s       :     0.601431  s :     0.601431
      pz      :     0.157635  p :     0.434059
      px      :     0.183648
      py      :     0.092776
      dz2     :     0.018967  d :     0.090615
      dxz     :     0.025132
      dyz     :     0.009964
      dx2y2   :     0.019159
      dxy     :     0.017392
 43 O s       :     3.170170  s :     3.170170
      pz      :     1.459365  p :     4.465545
      px      :     1.639741
      py      :     1.366439
      dz2     :     0.029289  d :     0.082706
      dxz     :     0.006724
      dyz     :     0.013882
      dx2y2   :     0.020100
      dxy     :     0.012710
      f0      :     0.004653  f :     0.016682
      f+1     :     0.000523
      f-1     :     0.005986
      f+2     :     0.000402
      f-2     :     0.000462
      f+3     :     0.002510
      f-3     :     0.002147
 44 H s       :     0.606401  s :     0.606401
      pz      :     0.089377  p :     0.426576
      px      :     0.131897
      py      :     0.205302
      dz2     :     0.007864  d :     0.097321
      dxz     :     0.002381
      dyz     :     0.027056
      dx2y2   :     0.027819
      dxy     :     0.032201
 45 H s       :     0.647575  s :     0.647575
      pz      :     0.189159  p :     0.422292
      px      :     0.132401
      py      :     0.100732
      dz2     :     0.038795  d :     0.113111
      dxz     :     0.036147
      dyz     :     0.027012
      dx2y2   :     0.005216
      dxy     :     0.005941
 46 O s       :     3.201704  s :     3.201704
      pz      :     1.360598  p :     4.462375
      px      :     1.514821
      py      :     1.586956
      dz2     :     0.012384  d :     0.062510
      dxz     :     0.014896
      dyz     :     0.018761
      dx2y2   :     0.008030
      dxy     :     0.008439
      f0      :     0.002735  f :     0.018156
      f+1     :     0.000780
      f-1     :     0.005386
      f+2     :     0.002467
      f-2     :     0.003785
      f+3     :     0.000507
      f-3     :     0.002496
 47 H s       :     0.626974  s :     0.626974
      pz      :     0.143974  p :     0.389975
      px      :     0.106721
      py      :     0.139279
      dz2     :     0.030470  d :     0.103234
      dxz     :     0.026154
      dyz     :     0.028615
      dx2y2   :     0.009540
      dxy     :     0.008454
 48 H s       :     0.633212  s :     0.633212
      pz      :     0.111444  p :     0.439049
      px      :     0.185572
      py      :     0.142033
      dz2     :     0.020363  d :     0.105466
      dxz     :     0.020334
      dyz     :     0.012663
      dx2y2   :     0.027109
      dxy     :     0.024997
 49 O s       :     3.225883  s :     3.225883
      pz      :     1.425899  p :     4.477545
      px      :     1.502120
      py      :     1.549525
      dz2     :     0.009604  d :     0.091496
      dxz     :     0.019807
      dyz     :     0.031452
      dx2y2   :     0.020393
      dxy     :     0.010239
      f0      :     0.002569  f :     0.018342
      f+1     :     0.000160
      f-1     :     0.003984
      f+2     :     0.005096
      f-2     :     0.002344
      f+3     :     0.002569
      f-3     :     0.001621
 50 H s       :     0.613168  s :     0.613168
      pz      :     0.091400  p :     0.327969
      px      :     0.148582
      py      :     0.087986
      dz2     :     0.016350  d :     0.085779
      dxz     :     0.021778
      dyz     :     0.009002
      dx2y2   :     0.019540
      dxy     :     0.019109
 51 H s       :     0.613973  s :     0.613973
      pz      :     0.161174  p :     0.406512
      px      :     0.093569
      py      :     0.151769
      dz2     :     0.027579  d :     0.094508
      dxz     :     0.017859
      dyz     :     0.026188
      dx2y2   :     0.012123
      dxy     :     0.010760
 52 O s       :     3.232595  s :     3.232595
      pz      :     1.476792  p :     4.494340
      px      :     1.515738
      py      :     1.501809
      dz2     :     0.007207  d :     0.103914
      dxz     :     0.027046
      dyz     :     0.026323
      dx2y2   :     0.009062
      dxy     :     0.034276
      f0      :     0.002222  f :     0.020370
      f+1     :     0.002532
      f-1     :     0.001839
      f+2     :     0.001966
      f-2     :     0.006507
      f+3     :     0.002056
      f-3     :     0.003248
 53 H s       :     0.574257  s :     0.574257
      pz      :     0.100728  p :     0.379991
      px      :     0.135100
      py      :     0.144163
      dz2     :     0.013736  d :     0.083577
      dxz     :     0.016331
      dyz     :     0.011804
      dx2y2   :     0.021418
      dxy     :     0.020288
 54 H s       :     0.623987  s :     0.623987
      pz      :     0.142229  p :     0.403530
      px      :     0.147193
      py      :     0.114108
      dz2     :     0.027755  d :     0.100811
      dxz     :     0.023024
      dyz     :     0.019121
      dx2y2   :     0.014960
      dxy     :     0.015951
 55 O s       :     3.182522  s :     3.182522
      pz      :     1.616171  p :     4.427895
      px      :     1.387843
      py      :     1.423881
      dz2     :     0.020935  d :     0.098209
      dxz     :     0.004725
      dyz     :     0.014500
      dx2y2   :     0.049044
      dxy     :     0.009005
      f0      :     0.001638  f :     0.019958
      f+1     :     0.002002
      f-1     :     0.002906
      f+2     :     0.001457
      f-2     :     0.000256
      f+3     :     0.006151
      f-3     :     0.005550
 56 H s       :     0.642861  s :     0.642861
      pz      :     0.129410  p :     0.411249
      px      :     0.180857
      py      :     0.100981
      dz2     :     0.010364  d :     0.111055
      dxz     :     0.039401
      dyz     :     0.000901
      dx2y2   :     0.026671
      dxy     :     0.033719
 57 H s       :     0.584395  s :     0.584395
      pz      :     0.110758  p :     0.454020
      px      :     0.081412
      py      :     0.261850
      dz2     :     0.009011  d :     0.098767
      dxz     :     0.001859
      dyz     :     0.035770
      dx2y2   :     0.027895
      dxy     :     0.024232
 58 O s       :     3.223011  s :     3.223011
      pz      :     1.569641  p :     4.552742
      px      :     1.307081
      py      :     1.676019
      dz2     :     0.004496  d :     0.066904
      dxz     :     0.031312
      dyz     :     0.004857
      dx2y2   :     0.020987
      dxy     :     0.005252
      f0      :     0.002457  f :     0.015757
      f+1     :     0.003324
      f-1     :     0.000534
      f+2     :     0.004543
      f-2     :     0.001900
      f+3     :     0.001953
      f-3     :     0.001045
 59 H s       :     0.621933  s :     0.621933
      pz      :     0.152730  p :     0.387001
      px      :     0.110264
      py      :     0.124007
      dz2     :     0.025220  d :     0.102045
      dxz     :     0.024177
      dyz     :     0.018439
      dx2y2   :     0.016350
      dxy     :     0.017858
 60 H s       :     0.594526  s :     0.594526
      pz      :     0.128771  p :     0.427032
      px      :     0.198313
      py      :     0.099948
      dz2     :     0.011506  d :     0.086342
      dxz     :     0.027449
      dyz     :     0.005474
      dx2y2   :     0.017850
      dxy     :     0.024063
 61 O s       :     3.230816  s :     3.230816
      pz      :     1.617247  p :     4.482474
      px      :     1.485797
      py      :     1.379430
      dz2     :     0.012537  d :     0.090244
      dxz     :     0.017944
      dyz     :     0.008470
      dx2y2   :     0.035249
      dxy     :     0.016044
      f0      :     0.001050  f :     0.019521
      f+1     :     0.002040
      f-1     :     0.002446
      f+2     :     0.004316
      f-2     :     0.001188
      f+3     :     0.003712
      f-3     :     0.004768
 62 H s       :     0.616318  s :     0.616318
      pz      :     0.097218  p :     0.355513
      px      :     0.086138
      py      :     0.172157
      dz2     :     0.008421  d :     0.093003
      dxz     :     0.000781
      dyz     :     0.029742
      dx2y2   :     0.027120
      dxy     :     0.026938
 63 H s       :     0.603137  s :     0.603137
      pz      :     0.123161  p :     0.333251
      px      :     0.141253
      py      :     0.068838
      dz2     :     0.020190  d :     0.086781
      dxz     :     0.024826
      dyz     :     0.007891
      dx2y2   :     0.018965
      dxy     :     0.014909
 64 O s       :     3.196362  s :     3.196362
      pz      :     1.437082  p :     4.408567
      px      :     1.652660
      py      :     1.318825
      dz2     :     0.016125  d :     0.104290
      dxz     :     0.026861
      dyz     :     0.039719
      dx2y2   :     0.016680
      dxy     :     0.004905
      f0      :     0.003028  f :     0.023923
      f+1     :     0.003037
      f-1     :     0.007259
      f+2     :     0.006956
      f-2     :     0.001429
      f+3     :     0.000705
      f-3     :     0.001509
 65 H s       :     0.606841  s :     0.606841
      pz      :     0.174239  p :     0.377790
      px      :     0.105648
      py      :     0.097902
      dz2     :     0.029892  d :     0.094273
      dxz     :     0.021935
      dyz     :     0.022620
      dx2y2   :     0.008858
      dxy     :     0.010967
 66 H s       :     0.601801  s :     0.601801
      pz      :     0.119434  p :     0.367159
      px      :     0.110128
      py      :     0.137598
      dz2     :     0.014765  d :     0.099220
      dxz     :     0.008552
      dyz     :     0.030775
      dx2y2   :     0.018146
      dxy     :     0.026983
 67 O s       :     3.234389  s :     3.234389
      pz      :     1.463853  p :     4.561360
      px      :     1.565611
      py      :     1.531896
      dz2     :     0.002132  d :     0.063087
      dxz     :     0.022561
      dyz     :     0.019297
      dx2y2   :     0.003507
      dxy     :     0.015590
      f0      :     0.002182  f :     0.014666
      f+1     :     0.001483
      f-1     :     0.001287
      f+2     :     0.001528
      f-2     :     0.005165
      f+3     :     0.000946
      f-3     :     0.002075
 68 H s       :     0.624371  s :     0.624371
      pz      :     0.126721  p :     0.365226
      px      :     0.115995
      py      :     0.122510
      dz2     :     0.024415  d :     0.092456
      dxz     :     0.019535
      dyz     :     0.019106
      dx2y2   :     0.013745
      dxy     :     0.015655
 69 H s       :     0.590112  s :     0.590112
      pz      :     0.133429  p :     0.420955
      px      :     0.162033
      py      :     0.125493
      dz2     :     0.018304  d :     0.087968
      dxz     :     0.020368
      dyz     :     0.012575
      dx2y2   :     0.018456
      dxy     :     0.018265
 70 O s       :     3.213275  s :     3.213275
      pz      :     1.470217  p :     4.532326
      px      :     1.503256
      py      :     1.558853
      dz2     :     0.035323  d :     0.079076
      dxz     :     0.007988
      dyz     :     0.007692
      dx2y2   :     0.005196
      dxy     :     0.022876
      f0      :     0.006006  f :     0.017867
      f+1     :     0.003689
      f-1     :     0.002526
      f+2     :     0.000217
      f-2     :     0.000645
      f+3     :     0.001622
      f-3     :     0.003162
 71 H s       :     0.610662  s :     0.610662
      pz      :     0.234846  p :     0.439783
      px      :     0.100812
      py      :     0.104125
      dz2     :     0.035433  d :     0.099836
      dxz     :     0.028485
      dyz     :     0.030162
      dx2y2   :     0.002884
      dxy     :     0.002872
 72 H s       :     0.581511  s :     0.581511
      pz      :     0.088179  p :     0.439726
      px      :     0.205511
      py      :     0.146036
      dz2     :     0.007976  d :     0.095259
      dxz     :     0.017874
      dyz     :     0.011319
      dx2y2   :     0.033493
      dxy     :     0.024597
 73 O s       :     3.171717  s :     3.171717
      pz      :     1.331242  p :     4.395556
      px      :     1.464312
      py      :     1.600002
      dz2     :     0.031022  d :     0.108508
      dxz     :     0.028236
      dyz     :     0.008279
      dx2y2   :     0.029920
      dxy     :     0.011051
      f0      :     0.005915  f :     0.019791
      f+1     :     0.004014
      f-1     :     0.000838
      f+2     :     0.003199
      f-2     :     0.001244
      f+3     :     0.002141
      f-3     :     0.002440
 74 H s       :     0.620115  s :     0.620115
      pz      :     0.089649  p :     0.376213
      px      :     0.169105
      py      :     0.117458
      dz2     :     0.018212  d :     0.102021
      dxz     :     0.022177
      dyz     :     0.008543
      dx2y2   :     0.025442
      dxy     :     0.027647
 75 H s       :     0.622420  s :     0.622420
      pz      :     0.164567  p :     0.387975
      px      :     0.107712
      py      :     0.115696
      dz2     :     0.031854  d :     0.105815
      dxz     :     0.034308
      dyz     :     0.034808
      dx2y2   :     0.001949
      dxy     :     0.002896
 76 O s       :     3.184243  s :     3.184243
      pz      :     1.523159  p :     4.409786
      px      :     1.473688
      py      :     1.412939
      dz2     :     0.007141  d :     0.097046
      dxz     :     0.021139
      dyz     :     0.018849
      dx2y2   :     0.021479
      dxy     :     0.028437
      f0      :     0.002123  f :     0.018941
      f+1     :     0.001587
      f-1     :     0.002297
      f+2     :     0.004398
      f-2     :     0.002579
      f+3     :     0.002080
      f-3     :     0.003877
 77 H s       :     0.616061  s :     0.616061
      pz      :     0.120226  p :     0.333063
      px      :     0.083985
      py      :     0.128852
      dz2     :     0.021578  d :     0.087667
      dxz     :     0.011044
      dyz     :     0.022736
      dx2y2   :     0.015049
      dxy     :     0.017260
 78 H s       :     0.627093  s :     0.627093
      pz      :     0.108546  p :     0.386179
      px      :     0.168931
      py      :     0.108701
      dz2     :     0.014277  d :     0.105010
      dxz     :     0.024968
      dyz     :     0.010003
      dx2y2   :     0.030405
      dxy     :     0.025357
 79 O s       :     3.179905  s :     3.179905
      pz      :     1.662510  p :     4.439967
      px      :     1.301042
      py      :     1.476416
      dz2     :     0.014581  d :     0.095896
      dxz     :     0.007011
      dyz     :     0.014377
      dx2y2   :     0.032545
      dxy     :     0.027383
      f0      :     0.001687  f :     0.018039
      f+1     :     0.002605
      f-1     :     0.001200
      f+2     :     0.001608
      f-2     :     0.000728
      f+3     :     0.006062
      f-3     :     0.004149
 80 H s       :     0.615940  s :     0.615940
      pz      :     0.116850  p :     0.379603
      px      :     0.097017
      py      :     0.165735
      dz2     :     0.009660  d :     0.101487
      dxz     :     0.012611
      dyz     :     0.024561
      dx2y2   :     0.031682
      dxy     :     0.022972
 81 H s       :     0.624574  s :     0.624574
      pz      :     0.112769  p :     0.367766
      px      :     0.156273
      py      :     0.098723
      dz2     :     0.008605  d :     0.097517
      dxz     :     0.033393
      dyz     :     0.002093
      dx2y2   :     0.022334
      dxy     :     0.031092
 82 O s       :     3.219195  s :     3.219195
      pz      :     1.669867  p :     4.488199
      px      :     1.443244
      py      :     1.375087
      dz2     :     0.013816  d :     0.070801
      dxz     :     0.002057
      dyz     :     0.002524
      dx2y2   :     0.037865
      dxy     :     0.014539
      f0      :     0.001125  f :     0.017011
      f+1     :     0.001664
      f-1     :     0.002061
      f+2     :     0.000178
      f-2     :     0.000096
      f+3     :     0.004259
      f-3     :     0.007628
 83 H s       :     0.610732  s :     0.610732
      pz      :     0.104393  p :     0.346853
      px      :     0.165409
      py      :     0.077050
      dz2     :     0.007813  d :     0.088444
      dxz     :     0.026741
      dyz     :     0.003870
      dx2y2   :     0.028785
      dxy     :     0.021234
 84 H s       :     0.625273  s :     0.625273
      pz      :     0.126050  p :     0.464244
      px      :     0.104905
      py      :     0.233290
      dz2     :     0.008605  d :     0.104570
      dxz     :     0.000620
      dyz     :     0.038093
      dx2y2   :     0.024005
      dxy     :     0.033246
 85 O s       :     3.221436  s :     3.221436
      pz      :     1.540883  p :     4.488712
      px      :     1.437220
      py      :     1.510609
      dz2     :     0.015155  d :     0.082778
      dxz     :     0.003086
      dyz     :     0.028369
      dx2y2   :     0.026546
      dxy     :     0.009622
      f0      :     0.000684  f :     0.017530
      f+1     :     0.002498
      f-1     :     0.002953
      f+2     :     0.004538
      f-2     :     0.000558
      f+3     :     0.003730
      f-3     :     0.002570
 86 H s       :     0.599540  s :     0.599540
      pz      :     0.150962  p :     0.434991
      px      :     0.087009
      py      :     0.197020
      dz2     :     0.024189  d :     0.091406
      dxz     :     0.010328
      dyz     :     0.024662
      dx2y2   :     0.016567
      dxy     :     0.015659
 87 H s       :     0.615530  s :     0.615530
      pz      :     0.097389  p :     0.368438
      px      :     0.175858
      py      :     0.095192
      dz2     :     0.008413  d :     0.096357
      dxz     :     0.029555
      dyz     :     0.002102
      dx2y2   :     0.028403
      dxy     :     0.027884
 88 O s       :     3.243469  s :     3.243469
      pz      :     1.353070  p :     4.475203
      px      :     1.452779
      py      :     1.669355
      dz2     :     0.024235  d :     0.089345
      dxz     :     0.020371
      dyz     :     0.009763
      dx2y2   :     0.015335
      dxy     :     0.019640
      f0      :     0.004155  f :     0.020797
      f+1     :     0.004355
      f-1     :     0.002429
      f+2     :     0.003257
      f-2     :     0.001366
      f+3     :     0.003223
      f-3     :     0.002011
 89 H s       :     0.590700  s :     0.590700
      pz      :     0.134754  p :     0.316096
      px      :     0.083891
      py      :     0.097451
      dz2     :     0.025331  d :     0.081294
      dxz     :     0.024449
      dyz     :     0.024717
      dx2y2   :     0.003282
      dxy     :     0.003515
 90 H s       :     0.631431  s :     0.631431
      pz      :     0.093551  p :     0.384344
      px      :     0.174438
      py      :     0.116355
      dz2     :     0.017269  d :     0.100612
      dxz     :     0.023346
      dyz     :     0.006457
      dx2y2   :     0.023758
      dxy     :     0.029782
 91 O s       :     3.210218  s :     3.210218
      pz      :     1.619494  p :     4.459949
      px      :     1.476113
      py      :     1.364342
      dz2     :     0.019691  d :     0.072199
      dxz     :     0.004018
      dyz     :     0.007818
      dx2y2   :     0.026580
      dxy     :     0.014092
      f0      :     0.002215  f :     0.016958
      f+1     :     0.001091
      f-1     :     0.000818
      f+2     :     0.002656
      f-2     :     0.001382
      f+3     :     0.002271
      f-3     :     0.006525
 92 H s       :     0.611141  s :     0.611141
      pz      :     0.107697  p :     0.355404
      px      :     0.164230
      py      :     0.083478
      dz2     :     0.009701  d :     0.092974
      dxz     :     0.026365
      dyz     :     0.006559
      dx2y2   :     0.029244
      dxy     :     0.021103
 93 H s       :     0.630998  s :     0.630998
      pz      :     0.125961  p :     0.394777
      px      :     0.102520
      py      :     0.166297
      dz2     :     0.012366  d :     0.104091
      dxz     :     0.002143
      dyz     :     0.035544
      dx2y2   :     0.022657
      dxy     :     0.031382
 94 O s       :     3.191411  s :     3.191411
      pz      :     1.457795  p :     4.454757
      px      :     1.442191
      py      :     1.554770
      dz2     :     0.027757  d :     0.077867
      dxz     :     0.010515
      dyz     :     0.014389
      dx2y2   :     0.007765
      dxy     :     0.017442
      f0      :     0.003861  f :     0.018979
      f+1     :     0.003380
      f-1     :     0.004815
      f+2     :     0.001334
      f-2     :     0.001278
      f+3     :     0.001119
      f-3     :     0.003192
 95 H s       :     0.636654  s :     0.636654
      pz      :     0.174386  p :     0.391204
      px      :     0.096989
      py      :     0.119829
      dz2     :     0.036417  d :     0.103976
      dxz     :     0.024417
      dyz     :     0.028650
      dx2y2   :     0.007793
      dxy     :     0.006697
 96 H s       :     0.624206  s :     0.624206
      pz      :     0.102127  p :     0.389229
      px      :     0.165953
      py      :     0.121149
      dz2     :     0.008134  d :     0.101905
      dxz     :     0.026045
      dyz     :     0.008457
      dx2y2   :     0.032305
      dxy     :     0.026965
 97 O s       :     3.234958  s :     3.234958
      pz      :     1.594567  p :     4.558481
      px      :     1.359275
      py      :     1.604639
      dz2     :     0.014331  d :     0.088062
      dxz     :     0.027190
      dyz     :     0.005091
      dx2y2   :     0.017047
      dxy     :     0.024403
      f0      :     0.000800  f :     0.017285
      f+1     :     0.003627
      f-1     :     0.001436
      f+2     :     0.002151
      f-2     :     0.003840
      f+3     :     0.002008
      f-3     :     0.003424
 98 H s       :     0.586472  s :     0.586472
      pz      :     0.210109  p :     0.481318
      px      :     0.161249
      py      :     0.109960
      dz2     :     0.024351  d :     0.089983
      dxz     :     0.023267
      dyz     :     0.013498
      dx2y2   :     0.012281
      dxy     :     0.016587
 99 H s       :     0.615600  s :     0.615600
      pz      :     0.102755  p :     0.413721
      px      :     0.170565
      py      :     0.140402
      dz2     :     0.008275  d :     0.095396
      dxz     :     0.020312
      dyz     :     0.010897
      dx2y2   :     0.029704
      dxy     :     0.026208
100 O s       :     3.209255  s :     3.209255
      pz      :     1.351276  p :     4.466459
      px      :     1.513812
      py      :     1.601372
      dz2     :     0.009427  d :     0.079318
      dxz     :     0.033160
      dyz     :     0.022445
      dx2y2   :     0.008626
      dxy     :     0.005661
      f0      :     0.002094  f :     0.018721
      f+1     :     0.004360
      f-1     :     0.001668
      f+2     :     0.004605
      f-2     :     0.004026
      f+3     :     0.001564
      f-3     :     0.000404
101 H s       :     0.611261  s :     0.611261
      pz      :     0.110271  p :     0.360589
      px      :     0.148971
      py      :     0.101347
      dz2     :     0.022812  d :     0.094411
      dxz     :     0.024328
      dyz     :     0.015611
      dx2y2   :     0.015540
      dxy     :     0.016120
102 H s       :     0.622003  s :     0.622003
      pz      :     0.166455  p :     0.454240
      px      :     0.136430
      py      :     0.151355
      dz2     :     0.027030  d :     0.103736
      dxz     :     0.024278
      dyz     :     0.021388
      dx2y2   :     0.016223
      dxy     :     0.014817
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1247     6.0000    -0.1247     3.6665     3.6665     0.0000
  1 H      0.7906     1.0000     0.2094     0.9201     0.9201     0.0000
  2 H      0.8373     1.0000     0.1627     0.9824     0.9824     0.0000
  3 C      6.3416     6.0000    -0.3416     3.7207     3.7207     0.0000
  4 H      0.8424     1.0000     0.1576     0.9770     0.9770     0.0000
  5 H      0.8338     1.0000     0.1662     0.9668     0.9668     0.0000
  6 C      6.1960     6.0000    -0.1960     3.5906     3.5906     0.0000
  7 H      0.8409     1.0000     0.1591     0.9579     0.9579    -0.0000
  8 H      0.8851     1.0000     0.1149     1.0244     1.0244     0.0000
  9 C      6.0753     6.0000    -0.0753     3.5827     3.5827    -0.0000
 10 H      0.7722     1.0000     0.2278     0.9181     0.9181    -0.0000
 11 H      0.8045     1.0000     0.1955     0.9714     0.9714    -0.0000
 12 O      8.6414     8.0000    -0.6414     1.7013     1.7013    -0.0000
 13 H      0.7292     1.0000     0.2708     0.9645     0.9645    -0.0000
 14 O      8.5224     8.0000    -0.5224     1.8409     1.8409     0.0000
 15 H      0.7324     1.0000     0.2676     0.9668     0.9668     0.0000
 16 O      8.5628     8.0000    -0.5628     1.9524     1.9524     0.0000
 17 H      0.7045     1.0000     0.2955     0.9385     0.9385    -0.0000
 18 H      0.7225     1.0000     0.2775     0.9528     0.9528     0.0000
 19 O      8.3938     8.0000    -0.3938     1.9374     1.9374    -0.0000
 20 H      0.7804     1.0000     0.2196     1.0258     1.0258    -0.0000
 21 H      0.8068     1.0000     0.1932     1.0429     1.0429     0.0000
 22 O      8.4654     8.0000    -0.4654     2.0288     2.0288    -0.0000
 23 H      0.7397     1.0000     0.2603     0.9468     0.9468     0.0000
 24 H      0.8031     1.0000     0.1969     1.0362     1.0362     0.0000
 25 O      8.4162     8.0000    -0.4162     1.9847     1.9847    -0.0000
 26 H      0.8182     1.0000     0.1818     1.0105     1.0105    -0.0000
 27 H      0.7645     1.0000     0.2355     1.0090     1.0090    -0.0000
 28 O      8.4696     8.0000    -0.4696     1.8701     1.8701    -0.0000
 29 H      0.8315     1.0000     0.1685     1.0405     1.0405    -0.0000
 30 H      0.7365     1.0000     0.2635     0.9971     0.9971    -0.0000
 31 O      8.4962     8.0000    -0.4962     2.0027     2.0027    -0.0000
 32 H      0.7278     1.0000     0.2722     0.9581     0.9581     0.0000
 33 H      0.6891     1.0000     0.3109     0.9295     0.9295    -0.0000
 34 O      8.4722     8.0000    -0.4722     2.0096     2.0096    -0.0000
 35 H      0.7879     1.0000     0.2121     1.0243     1.0243     0.0000
 36 H      0.7490     1.0000     0.2510     0.9989     0.9989    -0.0000
 37 O      8.6257     8.0000    -0.6257     1.9345     1.9345    -0.0000
 38 H      0.7047     1.0000     0.2953     0.9533     0.9533    -0.0000
 39 H      0.6910     1.0000     0.3090     0.9591     0.9591    -0.0000
 40 O      8.6131     8.0000    -0.6131     1.8006     1.8006    -0.0000
 41 H      0.7345     1.0000     0.2655     0.9376     0.9376     0.0000
 42 H      0.6842     1.0000     0.3158     0.9493     0.9493    -0.0000
 43 O      8.5422     8.0000    -0.5422     1.8875     1.8875     0.0000
 44 H      0.7084     1.0000     0.2916     0.9822     0.9822    -0.0000
 45 H      0.8020     1.0000     0.1980     0.9942     0.9942     0.0000
 46 O      8.5588     8.0000    -0.5588     1.8302     1.8302     0.0000
 47 H      0.7265     1.0000     0.2735     0.9339     0.9339     0.0000
 48 H      0.7347     1.0000     0.2653     0.9527     0.9527     0.0000
 49 O      8.5608     8.0000    -0.5608     1.8314     1.8314     0.0000
 50 H      0.7242     1.0000     0.2758     0.9505     0.9505     0.0000
 51 H      0.6995     1.0000     0.3005     0.9496     0.9496    -0.0000
 52 O      8.6142     8.0000    -0.6142     1.8545     1.8545    -0.0000
 53 H      0.6101     1.0000     0.3899     0.8716     0.8716    -0.0000
 54 H      0.7564     1.0000     0.2436     1.0003     1.0003     0.0000
 55 O      8.5220     8.0000    -0.5220     1.9064     1.9064     0.0000
 56 H      0.7959     1.0000     0.2041     1.0091     1.0091     0.0000
 57 H      0.7027     1.0000     0.2973     0.9510     0.9510    -0.0000
 58 O      8.7262     8.0000    -0.7262     1.7703     1.7703    -0.0000
 59 H      0.6701     1.0000     0.3299     0.9404     0.9404     0.0000
 60 H      0.6455     1.0000     0.3545     0.9134     0.9134     0.0000
 61 O      8.5895     8.0000    -0.5895     1.8961     1.8961     0.0000
 62 H      0.7223     1.0000     0.2777     0.9668     0.9668     0.0000
 63 H      0.6642     1.0000     0.3358     0.9260     0.9260    -0.0000
 64 O      8.4912     8.0000    -0.4912     1.9614     1.9614     0.0000
 65 H      0.7455     1.0000     0.2545     0.9694     0.9694     0.0000
 66 H      0.7126     1.0000     0.2874     0.9534     0.9534     0.0000
 67 O      8.7318     8.0000    -0.7318     1.7460     1.7460    -0.0000
 68 H      0.6595     1.0000     0.3405     0.9172     0.9172    -0.0000
 69 H      0.6382     1.0000     0.3618     0.9027     0.9027    -0.0000
 70 O      8.6309     8.0000    -0.6309     1.8326     1.8326    -0.0000
 71 H      0.7251     1.0000     0.2749     0.9849     0.9849    -0.0000
 72 H      0.6787     1.0000     0.3213     0.9819     0.9819    -0.0000
 73 O      8.5002     8.0000    -0.5002     1.9526     1.9526     0.0000
 74 H      0.7373     1.0000     0.2627     0.9648     0.9648    -0.0000
 75 H      0.7287     1.0000     0.2713     0.9503     0.9503     0.0000
 76 O      8.5154     8.0000    -0.5154     2.0101     2.0101    -0.0000
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602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9638 B(  0-C ,  2-H ) :   1.0127 B(  0-C ,  3-C ) :   0.7929 
B(  0-C , 14-O ) :   0.8029 B(  3-C ,  4-H ) :   1.0387 B(  3-C ,  5-H ) :   1.0345 
B(  3-C ,  6-C ) :   0.8134 B(  6-C ,  7-H ) :   1.0173 B(  6-C ,  8-H ) :   1.0331 
B(  6-C ,  9-C ) :   0.8295 B(  9-C , 10-H ) :   0.9632 B(  9-C , 11-H ) :   1.0054 
B(  9-C , 12-O ) :   0.6788 B(  9-C , 28-O ) :  -0.1089 B( 12-O , 13-H ) :   0.9067 
B( 14-O , 15-H ) :   0.9490 B( 16-O , 17-H ) :   0.9033 B( 16-O , 18-H ) :   0.9136 
B( 19-O , 20-H ) :   0.9614 B( 19-O , 21-H ) :   0.9643 B( 22-O , 23-H ) :   0.9722 
B( 22-O , 24-H ) :   0.9589 B( 25-O , 26-H ) :   0.9689 B( 25-O , 27-H ) :   0.9338 
B( 28-O , 29-H ) :   0.9814 B( 28-O , 30-H ) :   0.8820 B( 31-O , 32-H ) :   0.9452 
B( 31-O , 33-H ) :   0.9036 B( 34-O , 35-H ) :   0.9996 B( 34-O , 36-H ) :   0.9969 
B( 37-O , 38-H ) :   0.9369 B( 37-O , 39-H ) :   0.8953 B( 40-O , 41-H ) :   0.9270 
B( 40-O , 42-H ) :   0.8702 B( 43-O , 44-H ) :   0.8953 B( 43-O , 45-H ) :   0.9899 
B( 46-O , 47-H ) :   0.9270 B( 46-O , 48-H ) :   0.8868 B( 49-O , 50-H ) :   0.9329 
B( 49-O , 51-H ) :   0.8814 B( 52-O , 53-H ) :   0.8190 B( 52-O , 54-H ) :   0.9572 
B( 55-O , 56-H ) :   0.9968 B( 55-O , 57-H ) :   0.8538 B( 58-O , 59-H ) :   0.9275 
B( 58-O , 60-H ) :   0.8218 B( 61-O , 62-H ) :   0.9524 B( 61-O , 63-H ) :   0.9097 
B( 64-O , 65-H ) :   0.9338 B( 64-O , 66-H ) :   0.9418 B( 67-O , 68-H ) :   0.9079 
B( 67-O , 69-H ) :   0.8218 B( 70-O , 71-H ) :   0.9311 B( 70-O , 72-H ) :   0.8754 
B( 73-O , 74-H ) :   0.9460 B( 73-O , 75-H ) :   0.9496 B( 76-O , 77-H ) :   0.9447 
B( 76-O , 78-H ) :   0.9488 B( 79-O , 80-H ) :   0.9186 B( 79-O , 81-H ) :   0.9497 
B( 82-O , 83-H ) :   0.9093 B( 82-O , 84-H ) :   0.8902 B( 85-O , 86-H ) :   0.8951 
B( 85-O , 87-H ) :   0.9240 B( 88-O , 89-H ) :   0.9235 B( 88-O , 90-H ) :   0.9569 
B( 91-O , 92-H ) :   0.9170 B( 91-O , 93-H ) :   0.9547 B( 94-O , 95-H ) :   1.0147 
B( 94-O , 96-H ) :   0.9557 B( 97-O , 98-H ) :   0.8501 B( 97-O , 99-H ) :   0.9208 
B(100-O ,101-H ) :   0.9259 B(100-O ,102-H ) :   0.9487 

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

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

Total SCF time: 0 days 0 hours 9 min 48 sec 

Total time                  ....     588.520 sec
Sum of individual times     ....     571.454 sec  ( 97.1%)

Fock matrix formation       ....     506.194 sec  ( 86.0%)
  Split-RI-J                ....      42.191 sec  (  8.3% of F)
  Chain of spheres X        ....     426.951 sec  ( 84.3% of F)
  XC integration            ....      29.315 sec  (  5.8% of F)
    Basis function eval.    ....       5.611 sec  ( 19.1% of XC)
    Density eval.           ....      11.906 sec  ( 40.6% of XC)
    XC-Functional eval.     ....       0.282 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.631 sec  ( 26.0% of XC)
Diagonalization             ....      10.433 sec  (  1.8%)
Density matrix formation    ....       1.921 sec  (  0.3%)
Population analysis         ....       3.375 sec  (  0.6%)
Initial guess               ....       5.737 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.408 sec  (  1.9%)
SOSCF solution              ....      10.909 sec  (  1.9%)
Grid generation             ....      21.476 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 1027.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2691.504562275731
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  616
Basis set dimensions             ... 2562
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 ( 24.3 sec)
RI-J gradient            (SHARK) ... done (  9.8 sec)
COSX-gradient                    ... done (113.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1539 FIXED CARTESIAN COORDINATES
   1   C   :    0.025237298    0.000668526   -0.020645090
   2   H   :   -0.015056690    0.024932995   -0.005296298
   3   H   :   -0.002265754   -0.017644290    0.005810770
   4   C   :   -0.012181827   -0.020339635    0.018729325
   5   H   :   -0.008322300    0.003104471    0.001544509
   6   H   :    0.016012928    0.011542852   -0.025056706
   7   C   :   -0.027888840    0.004546541   -0.002239074
   8   H   :    0.018320149    0.002657572    0.009997312
   9   H   :    0.004224405   -0.017105597   -0.000540089
  10   C   :    0.003502433   -0.022510815   -0.024171315
  11   H   :   -0.000441824    0.003350825   -0.002190100
  12   H   :    0.006539914    0.010584762    0.005814347
  13   O   :   -0.005604583    0.029160445   -0.002393062
  14   H   :    0.000382977   -0.010527043    0.007105560
  15   O   :    0.012389910   -0.000774439    0.021394749
  16   H   :   -0.020820031   -0.001259171    0.014554677
  17   O   :    0.009014790    0.013109765   -0.033768522
  18   H   :   -0.004045417   -0.001474050    0.011861770
  19   H   :   -0.006905758   -0.013726014    0.018542881
  20   O   :   -0.005160686    0.019208929    0.025379046
  21   H   :   -0.000696146   -0.017553494   -0.026419750
  22   H   :    0.004137555   -0.004393061    0.000037128
  23   O   :    0.006119007   -0.017900315    0.018070057
  24   H   :   -0.011566331    0.027679180    0.009748985
  25   H   :   -0.000777533   -0.007648268   -0.029024176
  26   O   :    0.035568058    0.005658872    0.026080425
  27   H   :   -0.043019037    0.004722647   -0.025030818
  28   H   :    0.010226225   -0.000027763    0.000106617
  29   O   :    0.007770523   -0.001161182   -0.015372415
  30   H   :   -0.000103199    0.008476817    0.004954459
  31   H   :   -0.005747924   -0.001280572    0.018723213
  32   O   :    0.026269949    0.040757313   -0.035807384
  33   H   :   -0.013768209   -0.002692889   -0.012656895
  34   H   :   -0.018399472   -0.013573738    0.019306390
  35   O   :    0.017619085    0.024843922   -0.041076497
  36   H   :   -0.006935597   -0.029922811   -0.009810462
  37   H   :   -0.006846911    0.016548232    0.052803223
  38   O   :    0.008777138   -0.009300909   -0.004428102
  39   H   :   -0.004662791    0.007075373   -0.008957007
  40   H   :    0.002599423   -0.006802217   -0.001881596
  41   O   :   -0.029505628   -0.002862742   -0.011786320
  42   H   :    0.017083928    0.011483605    0.008461674
  43   H   :    0.007590623   -0.005804136    0.013361038
  44   O   :   -0.006042227   -0.021385534   -0.046014208
  45   H   :    0.004765353    0.000370737   -0.000992489
  46   H   :   -0.003785534    0.019334405    0.042619191
  47   O   :   -0.003089328   -0.012789149   -0.008286486
  48   H   :   -0.014119914    0.011083265   -0.017642241
  49   H   :    0.022076201    0.008073210    0.027287293
  50   O   :   -0.023995098    0.006000072    0.012317515
  51   H   :    0.034396481   -0.002539154   -0.019609065
  52   H   :   -0.001751430   -0.002754405    0.010242435
  53   O   :    0.027552925    0.012235401   -0.025238486
  54   H   :   -0.028790237   -0.020407679    0.011929985
  55   H   :   -0.002260601   -0.002278895   -0.000429978
  56   O   :   -0.029394712   -0.000440065    0.013454978
  57   H   :    0.039477455   -0.009976211   -0.010441241
  58   H   :   -0.001356929   -0.013497954   -0.006763546
  59   O   :   -0.033042622   -0.006210462   -0.008007629
  60   H   :    0.014996607    0.005714468    0.015152210
  61   H   :    0.027137663   -0.006438003   -0.006711361
  62   O   :   -0.034593853    0.010608156   -0.008278779
  63   H   :    0.002315309   -0.014213766   -0.004368409
  64   H   :    0.017856181    0.014136588    0.015271624
  65   O   :    0.011250323    0.005960852   -0.031602133
  66   H   :   -0.003443297    0.005587640    0.016921701
  67   H   :    0.001088407   -0.021103148    0.007250745
  68   O   :    0.010789553    0.009470103   -0.007604401
  69   H   :   -0.004271004   -0.008396171   -0.004311578
  70   H   :   -0.010239459    0.007088332    0.014871772
  71   O   :   -0.005231520    0.013051744    0.007034456
  72   H   :   -0.004480670   -0.005958294   -0.004601734
  73   H   :    0.001373139   -0.007388622    0.009231953
  74   O   :   -0.008101925   -0.007742038    0.015195548
  75   H   :    0.012980804   -0.009842669    0.007343603
  76   H   :    0.004296921    0.004249326   -0.026100304
  77   O   :    0.021207766    0.035101507   -0.021739442
  78   H   :   -0.002844484   -0.031438237    0.016974331
  79   H   :   -0.023083782   -0.006659546    0.006965863
  80   O   :   -0.013043533   -0.012382075   -0.001998906
  81   H   :    0.009600520    0.016156215   -0.007389541
  82   H   :    0.009530021    0.004173328    0.000466066
  83   O   :   -0.028926686    0.031582910   -0.005459617
  84   H   :    0.020952997   -0.001710661    0.002420180
  85   H   :   -0.000224375   -0.024314996    0.004608207
  86   O   :   -0.005108938    0.005829832    0.010266824
  87   H   :    0.003456450   -0.014078268   -0.013764104
  88   H   :   -0.003030017   -0.006726820   -0.000171777
  89   O   :   -0.026347869    0.033111216   -0.041698392
  90   H   :    0.018255003   -0.007063628    0.034308894
  91   H   :    0.000118790   -0.005188474    0.010357784
  92   O   :   -0.012323004    0.023746256   -0.005528913
  93   H   :    0.005401514   -0.000444344    0.007802171
  94   H   :   -0.000234907   -0.027630676   -0.000072936
  95   O   :    0.003071803    0.009383255    0.010051554
  96   H   :    0.012864519   -0.007009240   -0.009584997
  97   H   :   -0.010358473    0.006108721    0.006530604
  98   O   :    0.001632353    0.004846526   -0.007250183
  99   H   :   -0.025834470   -0.003182654    0.019320662
 100   H   :    0.013280503   -0.013925005    0.003511855
 101   O   :    0.016915395   -0.011299562    0.023857675
 102   H   :   -0.007918559   -0.010688298   -0.000202932
 103   H   :   -0.001926506    0.008870753   -0.021826983
 104   Q   :    0.044043332   -0.189280179    0.235139910
 105   Q   :    0.111762745   -0.103684896   -0.287033685
 106   Q   :   -0.156184826    0.299879996    0.052257497
 107   Q   :   -0.266646234    0.081746659    0.001226145
 108   Q   :    0.128447531   -0.245241964   -0.049223332
 109   Q   :    0.149508012    0.166373165    0.054011625
 110   Q   :    0.231709674    0.115079642   -0.046350605
 111   Q   :   -0.161479922   -0.124946809   -0.228856302
 112   Q   :   -0.075274539    0.009168254    0.268461801
 113   Q   :   -0.257136552   -0.141886413   -0.021147714
 114   Q   :    0.225825592   -0.130882230    0.147400206
 115   Q   :    0.036669392    0.262291616   -0.125455721
 116   Q   :    0.281389502    0.082354974    0.078519454
 117   Q   :   -0.244227683    0.097284328    0.112139126
 118   Q   :   -0.036221997   -0.188111846   -0.194096382
 119   Q   :    0.183597667   -0.215923927   -0.010552357
 120   Q   :    0.037972189    0.259365807    0.160974455
 121   Q   :   -0.221070822   -0.035354438   -0.142238393
 122   Q   :   -0.131282762   -0.039078457    0.258459935
 123   Q   :    0.077201626   -0.190298385   -0.179820326
 124   Q   :    0.045770691    0.232172332   -0.074614811
 125   Q   :   -0.209439989    0.060690939    0.208462908
 126   Q   :    0.238140959   -0.156631411    0.058434443
 127   Q   :   -0.027121296    0.092292342   -0.260050525
 128   Q   :    0.050470377    0.104609814    0.238120096
 129   Q   :    0.164841986   -0.203721245   -0.115246978
 130   Q   :   -0.213441019    0.090731943   -0.121393133
 131   Q   :   -0.064124599   -0.229455137   -0.108686041
 132   Q   :   -0.112312215    0.114283906    0.243465429
 133   Q   :    0.175646079    0.117197751   -0.125571115
 134   Q   :    0.013436302    0.086757866   -0.265982414
 135   Q   :   -0.169042415   -0.118648020    0.123017831
 136   Q   :    0.168490392    0.040696351    0.144410210
 137   Q   :    0.118321749    0.171664760   -0.200621046
 138   Q   :    0.060883737   -0.025449679    0.273429329
 139   Q   :   -0.166500401   -0.140416266   -0.074183143
 140   Q   :   -0.247000147   -0.000328437   -0.150942897
 141   Q   :    0.055628088   -0.169322081    0.220166136
 142   Q   :    0.193167497    0.165452043   -0.072592702
 143   Q   :   -0.231090604   -0.096848509   -0.165469966
 144   Q   :   -0.038548646    0.136463868    0.259388722
 145   Q   :    0.261481460   -0.050634063   -0.082739490
 146   Q   :    0.117505266   -0.248439929    0.137620515
 147   Q   :   -0.283751417    0.037969861    0.031998651
 148   Q   :    0.166537353    0.196853478   -0.168957622
 149   Q   :   -0.011125194    0.201217143   -0.181585536
 150   Q   :   -0.214094991   -0.116463810    0.161965726
 151   Q   :    0.218907010   -0.096814466    0.021542600
 152   Q   :    0.051664987   -0.044130609   -0.218568500
 153   Q   :    0.120545853    0.192625330    0.177059825
 154   Q   :   -0.166259054   -0.145256372    0.044999134
 155   Q   :    0.226925576    0.170621357    0.036574367
 156   Q   :   -0.273418822    0.073283958   -0.024024438
 157   Q   :    0.044641240   -0.248079815   -0.006603124
 158   Q   :   -0.050678965    0.264294711    0.109252123
 159   Q   :   -0.127825778   -0.237492051    0.051539863
 160   Q   :    0.181922781   -0.020595238   -0.160746994
 161   Q   :   -0.174105262    0.192785242    0.123667713
 162   Q   :    0.159610803   -0.183307317    0.152656858
 163   Q   :    0.023926077   -0.008510220   -0.283856263
 164   Q   :   -0.045585241    0.195368913    0.156513854
 165   Q   :    0.221307711   -0.124305212   -0.049679244
 166   Q   :   -0.176488751   -0.069249899   -0.100778194
 167   Q   :   -0.025401470   -0.298181596    0.027860237
 168   Q   :   -0.198831646    0.167161254    0.145212689
 169   Q   :    0.227402752    0.135783855   -0.175917118
 170   Q   :    0.040699838   -0.255309762   -0.118761597
 171   Q   :   -0.102327988    0.033867158    0.274859005
 172   Q   :    0.064597335    0.219079827   -0.149858731
 173   Q   :   -0.258598123   -0.021360324   -0.012752448
 174   Q   :    0.195578959   -0.133499179   -0.153269435
 175   Q   :    0.064771155    0.157991419    0.160927849
 176   Q   :   -0.055408990    0.247946909   -0.061833746
 177   Q   :    0.249384773   -0.108413825    0.082677689
 178   Q   :   -0.186514506   -0.144916862   -0.020284301
 179   Q   :   -0.200754361    0.124234701    0.178808759
 180   Q   :    0.043847868    0.033840242   -0.272762780
 181   Q   :    0.147178302   -0.167613318    0.094647649
 182   Q   :    0.099129508    0.306065542   -0.051758198
 183   Q   :    0.021098482   -0.127615052    0.243266679
 184   Q   :   -0.108451369   -0.170424147   -0.191424623
 185   Q   :   -0.104552108   -0.167288130    0.101659508
 186   Q   :    0.217321605    0.004889367   -0.104414114
 187   Q   :   -0.101531224    0.165538765   -0.006222571
 188   Q   :    0.016943184    0.226327299   -0.085554953
 189   Q   :   -0.221780741   -0.110012590    0.111180351
 190   Q   :    0.197387599   -0.108705038   -0.020087728
 191   Q   :   -0.104023092   -0.249133106   -0.032467897
 192   Q   :    0.250271015    0.074069112   -0.026162971
 193   Q   :   -0.146464053    0.169149511    0.066885556
 194   Q   :    0.083739562   -0.201529105   -0.142834733
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 474   Q   :   -0.072405985    0.252638656   -0.152182688
 475   Q   :    0.225365922   -0.073891186    0.044732485
 476   Q   :    0.182893744   -0.086421120   -0.214173558
 477   Q   :    0.055304409    0.214096624    0.171383065
 478   Q   :   -0.239737290   -0.128194376    0.031567066
 479   Q   :    0.175701920    0.086733686    0.162786788
 480   Q   :   -0.240899790    0.162365593   -0.081352420
 481   Q   :    0.068262003   -0.242151253   -0.094472565
 482   Q   :   -0.055418886    0.119511469   -0.301599101
 483   Q   :   -0.131880195    0.147502795    0.231288553
 484   Q   :    0.185621362   -0.259396689    0.059802471
 485   Q   :    0.051028585   -0.186654050   -0.217206937
 486   Q   :   -0.162824291    0.215723128   -0.000622527
 487   Q   :    0.113103337   -0.031821529    0.208626670
 488   Q   :   -0.301944768    0.076419867    0.031152602
 489   Q   :    0.116316593   -0.196430929   -0.194594106
 490   Q   :    0.182395706    0.111922723    0.165675957
 491   Q   :   -0.039198496    0.157156745   -0.235913296
 492   Q   :   -0.125522087   -0.249095577    0.035792165
 493   Q   :    0.169839823    0.094017190    0.199793836
 494   Q   :   -0.237921444   -0.125235978   -0.068328144
 495   Q   :    0.179647196   -0.084484806    0.149137425
 496   Q   :    0.070638899    0.195589497   -0.089626599
 497   Q   :   -0.183849498   -0.109003501    0.216975512
 498   Q   :    0.257677162   -0.008797341    0.037450437
 499   Q   :   -0.087048309    0.121428856   -0.255249428
 500   Q   :   -0.224552137    0.108826453   -0.168233789
 501   Q   :    0.025502127   -0.251135915    0.085269183
 502   Q   :    0.184577705    0.152885686    0.074740838
 503   Q   :    0.230189917    0.007759742   -0.218267050
 504   Q   :   -0.033738031   -0.215158930    0.167145565
 505   Q   :   -0.192654340    0.211077036    0.042046901
 506   Q   :   -0.154173585    0.211996671    0.030960692
 507   Q   :   -0.112026139   -0.268379672   -0.071484072
 508   Q   :    0.265938990    0.045290931    0.031811015
 509   Q   :   -0.163751496    0.072209642   -0.168000585
 510   Q   :    0.229300104    0.121021527    0.051518869
 511   Q   :   -0.062656797   -0.197791841    0.125073178
 512   Q   :    0.075426726    0.176017935   -0.184836501
 513   Q   :   -0.189151801    0.023692311    0.198304224
 514   Q   :    0.117521163   -0.192272466   -0.015233654
 515   Q   :   -0.106031077   -0.220834509    0.085327491
 516   Q   :    0.016423238    0.248243986    0.125084663
 517   Q   :    0.090505251   -0.021585118   -0.219288552
 518   Q   :    0.031548923    0.263812299   -0.160336660
 519   Q   :    0.230191332   -0.173639548   -0.004801533
 520   Q   :   -0.251939709   -0.088012830    0.160386021
 521   Q   :    0.181395270   -0.166781266    0.129668494
 522   Q   :   -0.203155924   -0.046242676   -0.188653624
 523   Q   :    0.012770519    0.227389382    0.063749939
 524   Q   :   -0.248352840   -0.125319716    0.030326570
 525   Q   :    0.201823631   -0.048992375   -0.167128135
 526   Q   :    0.044383621    0.164258716    0.141668734
 527   Q   :    0.010062533    0.055297859   -0.260659135
 528   Q   :    0.066844722    0.155800918    0.215449312
 529   Q   :   -0.077483438   -0.211635759    0.039299503
 530   Q   :   -0.250908248    0.130596327    0.077435568
 531   Q   :    0.205839905    0.098391235   -0.095689866
 532   Q   :    0.037711388   -0.225316263    0.035980026
 533   Q   :   -0.145043065   -0.035276232   -0.270763781
 534   Q   :    0.131877584   -0.184639424    0.147747071
 535   Q   :    0.018109248    0.211151886    0.120114905
 536   Q   :    0.128076766    0.069178566    0.231215407
 537   Q   :   -0.125770137   -0.240938024   -0.034046833
 538   Q   :    0.002706492    0.167113639   -0.195289117
 539   Q   :    0.051171600    0.267045461   -0.079366748
 540   Q   :    0.038665091   -0.235593528   -0.146433559
 541   Q   :   -0.085414833   -0.031925714    0.230574206
 542   Q   :    0.126820862    0.172240914   -0.154513728
 543   Q   :   -0.153840353    0.066345466    0.240975850
 544   Q   :    0.022640952   -0.234591145   -0.076642383
 545   Q   :   -0.179855089   -0.216354771    0.028576671
 546   Q   :    0.029449161    0.230009285    0.133016036
 547   Q   :    0.163959026   -0.018392910   -0.157833509
 548   Q   :    0.194280126    0.189047607   -0.009880105
 549   Q   :   -0.037537161   -0.221779360   -0.205894460
 550   Q   :   -0.151874249    0.025840233    0.217886306
 551   Q   :   -0.118212633    0.086140462   -0.231057500
 552   Q   :    0.239275593    0.039366164    0.083824335
 553   Q   :   -0.127030985   -0.122225459    0.145367959
 554   Q   :    0.027809010   -0.251498249    0.062335978
 555   Q   :   -0.088935896    0.145587310   -0.206668888
 556   Q   :    0.065196732    0.106147844    0.147489149
 557   Q   :   -0.094993376   -0.215799409   -0.169775752
 558   Q   :    0.058440482   -0.000479938    0.241666636
 559   Q   :    0.047552246    0.212329561   -0.074741800
 560   Q   :   -0.056740944   -0.207558486    0.160035861
 561   Q   :    0.146320040    0.011549692   -0.188516346
 562   Q   :   -0.089831470    0.195775188    0.040972994
 563   Q   :    0.027197918    0.118441507   -0.263986752
 564   Q   :   -0.135271476   -0.222491133    0.076177252
 565   Q   :    0.116011857    0.099780565    0.189165968
 566   Q   :    0.044527805    0.053911146    0.239820513
 567   Q   :    0.114408805   -0.179892089   -0.166336559
 568   Q   :   -0.159731271    0.119096896   -0.076284187
 569   Q   :    0.050004648    0.217801096    0.144252600
 570   Q   :   -0.058437342   -0.000070827   -0.274358500
 571   Q   :    0.000692506   -0.215785836    0.118832924
 572   Q   :    0.056378738    0.279382737    0.004552223
 573   Q   :    0.061842979   -0.163780515   -0.183352809
 574   Q   :   -0.123688732   -0.098640619    0.180941810
 575   Q   :    0.032815674   -0.173220709    0.196335638
 576   Q   :    0.169939911    0.179161724   -0.082894794
 577   Q   :   -0.202583628   -0.022216008   -0.105013871
 578   Q   :   -0.268090894    0.100466178   -0.042684582
 579   Q   :    0.212732718    0.164519040    0.034371549
 580   Q   :    0.052540156   -0.270800141   -0.001557304
 581   Q   :    0.113861331    0.022196631   -0.308589594
 582   Q   :   -0.168555246    0.186046226    0.043233333
 583   Q   :    0.061807638   -0.225172004    0.255769451
 584   Q   :    0.178079332    0.215922427   -0.089258395
 585   Q   :   -0.012331021   -0.116309727    0.273545786
 586   Q   :   -0.171218030   -0.102075844   -0.189773440
 587   Q   :    0.074363036   -0.162793775   -0.182284954
 588   Q   :    0.133128405    0.228702324    0.094860217
 589   Q   :   -0.212209788   -0.064109380    0.092668107
 590   Q   :    0.175013718    0.198352993    0.078170265
 591   Q   :    0.072084106   -0.239187207   -0.137696985
 592   Q   :   -0.246494452    0.047748777    0.064994442
 593   Q   :    0.038576356   -0.028515605   -0.273636329
 594   Q   :    0.213226143   -0.004364121    0.191270785
 595   Q   :   -0.257078990    0.032177842    0.066646181
 596   Q   :    0.112693848   -0.195120894   -0.187766972
 597   Q   :   -0.175906198    0.267463732   -0.099251783
 598   Q   :    0.071068025   -0.057355791    0.281693277
 599   Q   :   -0.031466209   -0.213645414    0.153554591
 600   Q   :   -0.049604692    0.264815180    0.102769949
 601   Q   :    0.074101445   -0.042502367   -0.260548885
 602   Q   :   -0.185500587    0.127210956    0.161541781
 603   Q   :    0.258493637    0.098321269   -0.072334139
 604   Q   :   -0.073136039   -0.217282579   -0.091771026
 605   Q   :   -0.232583534    0.085831220   -0.150256015
 606   Q   :    0.169842857   -0.225201612   -0.043477474
 607   Q   :    0.070007889    0.134324381    0.202811581
 608   Q   :   -0.111765697   -0.195871697   -0.057738456
 609   Q   :    0.232148709    0.106742459   -0.046245274
 610   Q   :   -0.119858350    0.092154045    0.095679488
 611   Q   :   -0.110014712   -0.190388891    0.183492874
 612   Q   :   -0.055952195    0.280124618    0.004703861
 613   Q   :    0.158080651   -0.085045404   -0.185362029
 614   Q   :   -0.159267586    0.208188193   -0.084085704
 615   Q   :   -0.006159994   -0.269674671   -0.162045158
 616   Q   :    0.175580596    0.064372712    0.242140826

Difference to translation invariance:
           :   -0.0003858931   -0.0001773846    0.0002308540

Difference to rotation invariance:
           :    0.0092544465   -0.0143372634    0.0026087734

Norm of the cartesian gradient     ...    6.2310464047
RMS gradient                       ...    0.1449472573
MAX gradient                       ...    0.3215283801

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

Total SCF gradient time            ...      184.369 sec

One electron gradient       ....      24.315 sec  ( 13.2%)
RI-J Coulomb gradient       ....       9.847 sec  (  5.3%)
COSX gradient               ....     113.855 sec  ( 61.8%)
XC gradient                 ....      15.006 sec  (  8.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 748.7 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                                         ... final067.orca.gbw
Electron density                                ... final067.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (18.452949, 21.953793 20.869124)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.14542      -1.93770      -0.77617
Nuclear contribution   :      8.86360       1.60774       4.67652
                        -----------------------------------------
Total Dipole Moment    :      9.00902      -0.32996       3.90035
                        -----------------------------------------
Magnitude (a.u.)       :      9.82263
Magnitude (Debye)      :     24.96714



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001770     0.001500     0.001278 
Rotational constants in MHz :    53.072204    44.955182    38.302226 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     3.231754    -9.186473    -1.283940 
x,y,z [Debye]:     8.214466   -23.350158    -3.263517 

 

Timings for individual modules:

Sum of individual times         ...      794.791 sec (=  13.247 min)
GTO integral calculation        ...       12.741 sec (=   0.212 min)   1.6 %
SCF iterations                  ...      593.133 sec (=   9.886 min)  74.6 %
SCF Gradient evaluation         ...      188.917 sec (=   3.149 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 22 seconds 640 msec
