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

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                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
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                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

The basis set includes element-specific modifications.

Your calculation utilizes the basis: aug-cc-pVTZ 
    H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)
         He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
      Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
      Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
              N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
      Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
              A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
     Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
              K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

Your calculation utilizes the basis: cc-pVTZ 
       H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
            He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994)
  Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011)
         Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993)
            Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002)
         Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005)
                 N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006)
         Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999)
             Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017
                 K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007)
        Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017
                 K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================

WARNING: The globally-selected AuxJ basis set is optimized for use with ECPs
         Make sure a suitable alternative is explicitly given all heavy elements (Z>36)

INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = final021.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.79  11.58  10.09  #1
| 28>   H  9.34  10.72  10.59  #2
| 29>   H  9.13  11.78  9.23  #3
| 30>   C  11.26  11.24  9.76  #4
| 31>   H  11.38  10.84  8.72  #5
| 32>   H  11.85  12.22  9.66  #6
| 33>   C  12.01  10.35  10.85  #7
| 34>   H  13.11  10.35  10.74  #8
| 35>   H  11.72  9.27  10.78  #9
| 36>   C  11.88  10.75  12.3  #10
| 37>   H  10.84  10.94  12.44  #11
| 38>   H  12.44  11.73  12.49  #12
| 39>   O  12.43  9.65  13.12  #13
| 40>   H  11.98  8.84  12.89  #14
| 41>   O  9.69  12.73  11.06  #15
| 42>   H  8.73  13  11.1  #16
| 43>   O  11.94  12.46  6.64  #17
| 44>   H  11.75  12.03  5.84  #18
| 45>   H  11.13  12.82  6.97  #19
| 46>   O  8.3  8.3  11.36  #20
| 47>   H  8.55  8.32  10.43  #21
| 48>   H  7.48  7.76  11.31  #22
| 49>   O  13.27  13.46  13.77  #23
| 50>   H  14.03  13.23  13.28  #24
| 51>   H  13.26  12.84  14.53  #25
| 52>   O  11.07  9.09  15.43  #26
| 53>   H  10.17  8.86  15.08  #27
| 54>   H  11.6  9.05  14.64  #28
| 55>   O  15.1  9.67  13.09  #29
| 56>   H  15.2  8.95  12.4  #30
| 57>   H  14.12  9.79  13.21  #31
| 58>   O  11.22  14.59  12.65  #32
| 59>   H  10.89  13.8  12.19  #33
| 60>   H  11.85  14.16  13.24  #34
| 61>   O  6.8  13.19  11.17  #35
| 62>   H  6.8  12.26  11.03  #36
| 63>   H  6.78  13.68  10.34  #37
| 64>   O  17.24  8.02  14.22  #38
| 65>   H  16.3  8.34  14.28  #39
| 66>   H  17.21  7.49  13.4  #40
| 67>   O  8.98  13.51  7.22  #41
| 68>   H  8.69  12.61  7.43  #42
| 69>   H  8.7  13.62  6.29  #43
| 70>   O  15.54  12.23  11.93  #44
| 71>   H  16.4  12.46  12.2  #45
| 72>   H  15.35  11.4  12.39  #46
| 73>   O  14.46  12.37  5.24  #47
| 74>   H  14.37  12.74  4.33  #48
| 75>   H  13.66  12.5  5.84  #49
| 76>   O  10.91  11.21  3.84  #50
| 77>   H  11.32  11.73  3.07  #51
| 78>   H  11.05  10.23  3.6  #52
| 79>   O  15.44  7.71  10.9  #53
| 80>   H  15.57  6.91  11.42  #54
| 81>   H  16.32  8.07  10.94  #55
| 82>   O  6.39  6.28  11.38  #56
| 83>   H  6.73  5.74  12.1  #57
| 84>   H  5.69  6.95  11.67  #58
| 85>   O  15  15.36  15.24  #59
| 86>   H  14.2  15.25  14.8  #60
| 87>   H  15.63  15.97  14.73  #61
| 88>   O  11.71  7.02  12.46  #62
| 89>   H  11  6.62  13.01  #63
| 90>   H  12.55  6.87  12.99  #64
| 91>   O  11.64  8.97  18.53  #65
| 92>   H  11.85  8.05  18.75  #66
| 93>   H  11.91  9.05  17.61  #67
| 94>   O  7.97  10.97  7.6  #68
| 95>   H  8.2  10.71  6.68  #69
| 96>   H  7.05  10.78  7.7  #70
| 97>   O  11.18  6.16  9.57  #71
| 98>   H  11.31  6.44  10.46  #72
| 99>   H  10.24  5.8  9.53  #73
|100>   O  8.85  7.98  13.98  #74
|101>   H  8.63  8.04  13.05  #75
|102>   H  8.92  7.02  14.02  #76
|103>   O  11.34  11.97  15.7  #77
|104>   H  11.01  11.07  15.72  #78
|105>   H  11.01  12.35  16.47  #79
|106>   O  6.27  10.43  11.78  #80
|107>   H  7.03  9.81  11.6  #81
|108>   H  5.55  9.84  12.09  #82
|109>   O  9.47  8.62  8.63  #83
|110>   H  9.49  9.13  7.81  #84
|111>   H  10.2  8.04  8.5  #85
|112>   O  10.4  15.79  7.9  #86
|113>   H  10.01  14.9  7.65  #87
|114>   H  9.63  16.38  7.56  #88
|115>   Q  0.6645  12.35$  10.84$  0.04$
|116>   Q  0.6645  13.03$  9.72$  0.88$
|117>   Q  -1.3290  12.38$  10.26$  0.64$
|118>   Q  0.6645  18.41$  5.54$  13.03$
|119>   Q  0.6645  20.06$  5.75$  13.07$
|120>   Q  -1.3290  19.22$  5.61$  13.36$
|121>   Q  0.6645  14.38$  5.99$  2.55$
|122>   Q  0.6645  13.11$  6.37$  1.7$
|123>   Q  -1.3290  13.84$  6.5$  2.15$
|124>   Q  0.6645  19.12$  8.06$  5.54$
|125>   Q  0.6645  19.11$  7.43$  4.3$
|126>   Q  -1.3290  19.28$  7.42$  5.1$
|127>   Q  0.6645  8.11$  2.98$  18.39$
|128>   Q  0.6645  6.67$  3.07$  17.98$
|129>   Q  -1.3290  7.5$  3.08$  17.84$
|130>   Q  0.6645  20.35$  6.59$  7.82$
|131>   Q  0.6645  20.37$  6.32$  6.33$
|132>   Q  -1.3290  20.62$  6.19$  7.12$
|133>   Q  0.6645  7.33$  19.7$  15.12$
|134>   Q  0.6645  8.27$  18.48$  15.03$
|135>   Q  -1.3290  7.99$  19.25$  14.83$
|136>   Q  0.6645  15.8$  11.93$  1.87$
|137>   Q  0.6645  16.97$  10.97$  2.15$
|138>   Q  -1.3290  16.3$  11.25$  1.73$
|139>   Q  0.6645  12.97$  17.45$  16.8$
|140>   Q  0.6645  13.81$  16.11$  16.72$
|141>   Q  -1.3290  13.14$  16.61$  16.91$
|142>   Q  0.6645  7.1$  7.16$  20.03$
|143>   Q  0.6645  5.68$  6.47$  19.62$
|144>   Q  -1.3290  6.27$  6.87$  20.11$
|145>   Q  0.6645  16.59$  6.86$  5.47$
|146>   Q  0.6645  16.55$  7.7$  4.23$
|147>   Q  -1.3290  16.41$  7.54$  5.02$
|148>   Q  0.6645  12.96$  17.65$  20.22$
|149>   Q  0.6645  13.83$  16.38$  19.89$
|150>   Q  -1.3290  13.43$  16.95$  20.38$
|151>   Q  0.6645  18.76$  16.75$  16.15$
|152>   Q  0.6645  19.12$  15.87$  17.38$
|153>   Q  -1.3290  19.25$  16.21$  16.62$
|154>   Q  0.6645  14.13$  18.73$  10.75$
|155>   Q  0.6645  13.5$  20.06$  11.2$
|156>   Q  -1.3290  14.03$  19.41$  11.24$
|157>   Q  0.6645  14.17$  1.49$  7$
|158>   Q  0.6645  15.61$  1.79$  6.47$
|159>   Q  -1.3290  14.97$  1.32$  6.76$
|160>   Q  0.6645  4.6$  11.48$  8.28$
|161>   Q  0.6645  5.44$  11.79$  7.06$
|162>   Q  -1.3290  5.06$  11.29$  7.59$
|163>   Q  0.6645  11.78$  16.09$  6.44$
|164>   Q  0.6645  11.95$  16.25$  5.02$
|165>   Q  -1.3290  12.24$  16.1$  5.77$
|166>   Q  0.6645  12.97$  4.07$  10.74$
|167>   Q  0.6645  12.75$  5.13$  11.95$
|168>   Q  -1.3290  12.8$  4.38$  11.54$
|169>   Q  0.6645  6.4$  6.47$  16.33$
|170>   Q  0.6645  5.93$  7.86$  16.1$
|171>   Q  -1.3290  5.83$  7.05$  16.19$
|172>   Q  0.6645  2.94$  7.38$  9.51$
|173>   Q  0.6645  2.94$  8.84$  8.75$
|174>   Q  -1.3290  2.87$  8.25$  9.4$
|175>   Q  0.6645  18.86$  9.38$  14.23$
|176>   Q  0.6645  20.38$  9.66$  14.19$
|177>   Q  -1.3290  19.59$  9.82$  14.42$
|178>   Q  0.6645  17.07$  9.39$  9.9$
|179>   Q  0.6645  17.71$  9.86$  11.25$
|180>   Q  -1.3290  17.53$  9.31$  10.66$
|181>   Q  0.6645  10.63$  16.79$  9.38$
|182>   Q  0.6645  10.23$  17.13$  10.99$
|183>   Q  -1.3290  10.44$  17.25$  10.14$
|184>   Q  0.6645  12.57$  10.33$  19.65$
|185>   Q  0.6645  13.47$  11.54$  19.42$
|186>   Q  -1.3290  12.84$  11.09$  19.82$
|187>   Q  0.6645  7.64$  13.74$  18.16$
|188>   Q  0.6645  7.94$  13.83$  16.58$
|189>   Q  -1.3290  7.49$  13.72$  17.32$
|190>   Q  0.6645  0.53$  14.24$  11.84$
|191>   Q  0.6645  0.02$  14.71$  13.23$
|192>   Q  -1.3290  0.59$  14.44$  12.66$
|193>   Q  0.6645  6.61$  10.25$  15.37$
|194>   Q  0.6645  7.53$  8.9$  15.06$
|195>   Q  -1.3290  6.98$  9.46$  15.48$
|196>   Q  0.6645  15.55$  8.96$  19.58$
|197>   Q  0.6645  14.76$  8.61$  20.94$
|198>   Q  -1.3290  15.05$  8.48$  20.14$
|199>   Q  0.6645  10.27$  16.05$  12.81$
|200>   Q  0.6645  8.93$  16.73$  13$
|201>   Q  -1.3290  9.71$  16.69$  12.74$
|202>   Q  0.6645  14.62$  8.16$  1.29$
|203>   Q  0.6645  15.37$  9.47$  1.18$
|204>   Q  -1.3290  14.78$  8.9$  0.98$
|205>   Q  0.6645  16.86$  2.73$  10.07$
|206>   Q  0.6645  16.51$  2.38$  11.58$
|207>   Q  -1.3290  16.46$  2.77$  10.84$
|208>   Q  0.6645  13.77$  17.59$  6.05$
|209>   Q  0.6645  13.19$  18.81$  6.75$
|210>   Q  -1.3290  13.75$  18.39$  6.28$
|211>   Q  0.6645  14.35$  4.16$  9$
|212>   Q  0.6645  14.72$  3.03$  9.89$
|213>   Q  -1.3290  14.21$  3.45$  9.4$
|214>   Q  0.6645  13.21$  4.18$  21.32$
|215>   Q  0.6645  11.74$  4.61$  21.13$
|216>   Q  -1.3290  12.54$  4.43$  20.88$
|217>   Q  0.6645  1.36$  12.5$  13.48$
|218>   Q  0.6645  2.46$  12.09$  14.59$
|219>   Q  -1.3290  1.72$  12$  14.09$
|220>   Q  0.6645  -0.05$  11.1$  9.13$
|221>   Q  0.6645  1.38$  11.47$  8.9$
|222>   Q  -1.3290  0.68$  11.07$  8.73$
|223>   Q  0.6645  3.64$  16.91$  11.81$
|224>   Q  0.6645  4.48$  16.43$  13.12$
|225>   Q  -1.3290  4.22$  16.45$  12.28$
|226>   Q  0.6645  21.1$  13.17$  9.97$
|227>   Q  0.6645  20.6$  14.55$  10.55$
|228>   Q  -1.3290  21.18$  13.96$  10.31$
|229>   Q  0.6645  18.44$  15.58$  7.19$
|230>   Q  0.6645  19.33$  16.23$  8.29$
|231>   Q  -1.3290  19.17$  15.69$  7.66$
|232>   Q  0.6645  12.93$  6.57$  15.97$
|233>   Q  0.6645  12.79$  5.98$  17.28$
|234>   Q  -1.3290  12.57$  6.09$  16.52$
|235>   Q  0.6645  0.94$  14.66$  5.81$
|236>   Q  0.6645  1.93$  13.66$  5.2$
|237>   Q  -1.3290  1.69$  14.36$  5.6$
|238>   Q  0.6645  14.61$  8.99$  15.78$
|239>   Q  0.6645  15.21$  7.68$  16.49$
|240>   Q  -1.3290  14.76$  8.16$  15.88$
|241>   Q  0.6645  3.81$  13.34$  13.77$
|242>   Q  0.6645  4.91$  12.75$  14.61$
|243>   Q  -1.3290  4.2$  13.13$  14.47$
|244>   Q  0.6645  14.17$  5.47$  14.06$
|245>   Q  0.6645  14.42$  6.92$  14.47$
|246>   Q  -1.3290  14.01$  6.29$  14.04$
|247>   Q  0.6645  17.2$  12.56$  16.37$
|248>   Q  0.6645  16.09$  13.53$  15.84$
|249>   Q  -1.3290  16.61$  12.84$  15.82$
|250>   Q  0.6645  14.66$  6.13$  8.09$
|251>   Q  0.6645  15.2$  6.83$  9.26$
|252>   Q  -1.3290  15.27$  6.27$  8.62$
|253>   Q  0.6645  19.57$  11.93$  8.9$
|254>   Q  0.6645  19.67$  11.47$  10.44$
|255>   Q  -1.3290  19.96$  11.69$  9.64$
|256>   Q  0.6645  7.72$  4.5$  16.62$
|257>   Q  0.6645  8.05$  5.19$  15.44$
|258>   Q  -1.3290  7.81$  5.2$  16.22$
|259>   Q  0.6645  9.86$  19.1$  9.98$
|260>   Q  0.6645  8.55$  19.66$  9.31$
|261>   Q  -1.3290  9.34$  19.7$  9.65$
|262>   Q  0.6645  16.51$  12.66$  5.73$
|263>   Q  0.6645  18.01$  12.58$  6.14$
|264>   Q  -1.3290  17.3$  12.4$  5.67$
|265>   Q  0.6645  12.48$  19.07$  14.98$
|266>   Q  0.6645  13.62$  19.47$  16.04$
|267>   Q  -1.3290  12.86$  19.2$  15.77$
|268>   Q  0.6645  10.97$  19.34$  16.51$
|269>   Q  0.6645  9.76$  18.51$  17.05$
|270>   Q  -1.3290  10.38$  19.07$  17.11$
|271>   Q  0.6645  -0.45$  8.29$  9.52$
|272>   Q  0.6645  1.07$  8.5$  9.93$
|273>   Q  -1.3290  0.23$  8.34$  10.04$
|274>   Q  0.6645  10.89$  5.76$  15.41$
|275>   Q  0.6645  10.29$  4.94$  14.19$
|276>   Q  -1.3290  10.45$  5.64$  14.68$
|277>   Q  0.6645  0.84$  10.24$  13.25$
|278>   Q  0.6645  0.32$  9.17$  12.14$
|279>   Q  -1.3290  0.31$  9.58$  12.89$
|280>   Q  0.6645  14.22$  11.55$  16.72$
|281>   Q  0.6645  15.44$  11.42$  15.75$
|282>   Q  -1.3290  14.74$  11.14$  16.18$
|283>   Q  0.6645  3.93$  14.63$  11.7$
|284>   Q  0.6645  5.01$  13.63$  11.26$
|285>   Q  -1.3290  4.28$  13.85$  11.59$
|286>   Q  0.6645  13.48$  13.09$  2.48$
|287>   Q  0.6645  14.82$  13.93$  2.36$
|288>   Q  -1.3290  14.32$  13.27$  2.56$
|289>   Q  0.6645  15.53$  16.26$  18.33$
|290>   Q  0.6645  15.89$  15.18$  19.24$
|291>   Q  -1.3290  15.42$  15.52$  18.66$
|292>   Q  0.6645  18.18$  10.27$  4.24$
|293>   Q  0.6645  19.13$  10.84$  3.22$
|294>   Q  -1.3290  18.49$  10.39$  3.47$
|295>   Q  0.6645  16.36$  6.19$  2.97$
|296>   Q  0.6645  16.97$  6.96$  1.69$
|297>   Q  -1.3290  16.79$  6.84$  2.51$
|298>   Q  0.6645  16.62$  18.14$  9.37$
|299>   Q  0.6645  16.3$  19.18$  8.28$
|300>   Q  -1.3290  16.32$  18.43$  8.62$
|301>   Q  0.6645  8.23$  20.47$  12.87$
|302>   Q  0.6645  8.49$  20.26$  11.38$
|303>   Q  -1.3290  8.07$  20.56$  12.07$
|304>   Q  0.6645  9.62$  2.57$  13.65$
|305>   Q  0.6645  11.21$  2.85$  13.92$
|306>   Q  -1.3290  10.35$  2.95$  14$
|307>   Q  0.6645  3.29$  12.21$  10.33$
|308>   Q  0.6645  3.31$  13.17$  9.1$
|309>   Q  -1.3290  3.36$  12.4$  9.5$
|310>   Q  0.6645  5.49$  15.65$  3.48$
|311>   Q  0.6645  6.44$  16.32$  2.48$
|312>   Q  -1.3290  6.2$  15.74$  3.03$
|313>   Q  0.6645  11.04$  18.24$  13.03$
|314>   Q  0.6645  11.92$  19.59$  13$
|315>   Q  -1.3290  11.7$  18.81$  13.26$
|316>   Q  0.6645  17.01$  18.21$  15.68$
|317>   Q  0.6645  17.31$  17.56$  14.33$
|318>   Q  -1.3290  17.51$  17.82$  15.13$
|319>   Q  0.6645  21.21$  11.2$  5.84$
|320>   Q  0.6645  20.61$  12.47$  6.57$
|321>   Q  -1.3290  20.6$  11.7$  6.21$
|322>   Q  0.6645  2.95$  16.93$  7.74$
|323>   Q  0.6645  2.69$  18.3$  7.09$
|324>   Q  -1.3290  2.68$  17.75$  7.71$
|325>   Q  0.6645  10.02$  9.69$  0.23$
|326>   Q  0.6645  8.99$  8.74$  -0.49$
|327>   Q  -1.3290  9.31$  9.18$  0.16$
|328>   Q  0.6645  13.38$  17.37$  12.73$
|329>   Q  0.6645  13.11$  15.79$  12.51$
|330>   Q  -1.3290  13.57$  16.54$  12.62$
|331>   Q  0.6645  6.12$  16.61$  11.23$
|332>   Q  0.6645  7.58$  16.64$  11.48$
|333>   Q  -1.3290  6.91$  16.7$  11$
|334>   Q  0.6645  16.2$  4.04$  15.03$
|335>   Q  0.6645  15.43$  3.49$  13.84$
|336>   Q  -1.3290  15.56$  4.02$  14.5$
|337>   Q  0.6645  2.15$  10.99$  17.8$
|338>   Q  0.6645  3.47$  11.62$  17.72$
|339>   Q  -1.3290  2.66$  11.63$  17.83$
|340>   Q  0.6645  10.48$  22.16$  15.2$
|341>   Q  0.6645  9.34$  21.23$  15.05$
|342>   Q  -1.3290  9.91$  21.78$  14.76$
|343>   Q  0.6645  14.64$  18.09$  3.78$
|344>   Q  0.6645  14.15$  19.41$  4.07$
|345>   Q  -1.3290  14.24$  18.75$  3.57$
|346>   Q  0.6645  9.8$  12.95$  4.14$
|347>   Q  0.6645  8.33$  13.23$  3.82$
|348>   Q  -1.3290  9.11$  13.41$  4.13$
|349>   Q  0.6645  14.19$  3.94$  17.34$
|350>   Q  0.6645  14.6$  3.77$  18.74$
|351>   Q  -1.3290  14.73$  3.8$  17.94$
|352>   Q  0.6645  1.61$  14.01$  7.66$
|353>   Q  0.6645  1.1$  14.62$  8.91$
|354>   Q  -1.3290  1.68$  14.4$  8.37$
|355>   Q  0.6645  2.23$  11.43$  4.66$
|356>   Q  0.6645  3.48$  12.17$  4.5$
|357>   Q  -1.3290  2.68$  12.01$  4.32$
|358>   Q  0.6645  16.85$  17.5$  3.62$
|359>   Q  0.6645  16.14$  16.16$  3.52$
|360>   Q  -1.3290  16.42$  16.84$  3.9$
|361>   Q  0.6645  6.38$  5.32$  3.98$
|362>   Q  0.6645  7.67$  5.1$  3.29$
|363>   Q  -1.3290  6.95$  5.49$  3.43$
|364>   Q  0.6645  9.5$  -0.21$  8.99$
|365>   Q  0.6645  9.13$  0.64$  7.8$
|366>   Q  -1.3290  9.31$  0.53$  8.62$
|367>   Q  0.6645  6.62$  14.8$  13.05$
|368>   Q  0.6645  6.62$  16.25$  13.75$
|369>   Q  -1.3290  6.95$  15.57$  13.28$
|370>   Q  0.6645  14.75$  10.39$  5.6$
|371>   Q  0.6645  15.24$  8.95$  5.6$
|372>   Q  -1.3290  14.81$  9.61$  5.9$
|373>   Q  0.6645  7.51$  0.63$  9.59$
|374>   Q  0.6645  7.3$  0.04$  10.97$
|375>   Q  -1.3290  7.18$  0.63$  10.38$
|376>   Q  0.6645  12.42$  5.66$  4.34$
|377>   Q  0.6645  11.6$  4.3$  4.91$
|378>   Q  -1.3290  12.29$  4.84$  4.68$
|379>   Q  0.6645  17.77$  2.5$  5.59$
|380>   Q  0.6645  17.19$  3.89$  6.36$
|381>   Q  -1.3290  17.26$  3.04$  6.09$
|382>   Q  0.6645  10.45$  2.33$  17.58$
|383>   Q  0.6645  10.56$  2.24$  16.01$
|384>   Q  -1.3290  10.34$  1.93$  16.8$
|385>   Q  0.6645  16.14$  11.08$  8.22$
|386>   Q  0.6645  16.02$  9.91$  7.44$
|387>   Q  -1.3290  16.39$  10.35$  7.99$
|388>   Q  0.6645  13.71$  1.48$  17.2$
|389>   Q  0.6645  14.8$  0.69$  18.13$
|390>   Q  -1.3290  14.11$  0.81$  17.56$
|391>   Q  0.6645  8.49$  1.57$  11.24$
|392>   Q  0.6645  9.88$  2.04$  10.92$
|393>   Q  -1.3290  9.17$  2.03$  11.36$
|394>   Q  0.6645  1.91$  17.13$  15.23$
|395>   Q  0.6645  0.98$  18.19$  15.53$
|396>   Q  -1.3290  1.65$  17.9$  15.15$
|397>   Q  0.6645  17.31$  13.54$  13.92$
|398>   Q  0.6645  18.54$  14.3$  13.33$
|399>   Q  -1.3290  17.77$  13.9$  13.3$
|400>   Q  0.6645  4.79$  18.95$  11.93$
|401>   Q  0.6645  6.02$  19.82$  12.25$
|402>   Q  -1.3290  5.26$  19.44$  12.42$
|403>   Q  0.6645  19.24$  9.37$  17.64$
|404>   Q  0.6645  19.13$  10.11$  16.24$
|405>   Q  -1.3290  18.91$  9.9$  17.07$
|406>   Q  0.6645  3.4$  5.76$  14.21$
|407>   Q  0.6645  4.31$  6.92$  14.73$
|408>   Q  -1.3290  3.67$  6.57$  14.28$
|409>   Q  0.6645  0.95$  10.53$  6.88$
|410>   Q  0.6645  0.62$  9.91$  5.43$
|411>   Q  -1.3290  1.07$  10.33$  6.04$
|412>   Q  0.6645  12.78$  2.71$  12.63$
|413>   Q  0.6645  12.69$  1.15$  13.03$
|414>   Q  -1.3290  12.85$  2.01$  13.16$
|415>   Q  0.6645  5.85$  17.69$  15.51$
|416>   Q  0.6645  6.13$  18.27$  14.09$
|417>   Q  -1.3290  5.97$  17.65$  14.68$
|418>   Q  0.6645  8.59$  8$  5.68$
|419>   Q  0.6645  8.23$  6.92$  4.65$
|420>   Q  -1.3290  8.56$  7.21$  5.37$
|421>   Q  0.6645  14.12$  17.67$  8.72$
|422>   Q  0.6645  12.98$  16.93$  9.54$
|423>   Q  -1.3290  13.43$  17.59$  9.24$
|424>   Q  0.6645  5.04$  1.85$  8.08$
|425>   Q  0.6645  4.91$  3.06$  8.97$
|426>   Q  -1.3290  4.94$  2.66$  8.23$
|427>   Q  0.6645  5.23$  14.88$  7.76$
|428>   Q  0.6645  3.61$  14.96$  8.01$
|429>   Q  -1.3290  4.41$  15.21$  7.75$
|430>   Q  0.6645  12.43$  7.54$  6.66$
|431>   Q  0.6645  12.68$  9.05$  6.65$
|432>   Q  -1.3290  12.28$  8.34$  6.43$
|433>   Q  0.6645  4.52$  15.88$  5.86$
|434>   Q  0.6645  3.46$  15.2$  5.1$
|435>   Q  -1.3290  4.19$  15.59$  5.15$
|436>   Q  0.6645  8.29$  4.17$  12.72$
|437>   Q  0.6645  7.26$  3.9$  13.73$
|438>   Q  -1.3290  7.75$  4.37$  13.27$
|439>   Q  0.6645  13$  5.92$  19.62$
|440>   Q  0.6645  13.96$  7.08$  19.3$
|441>   Q  -1.3290  13.21$  6.69$  19.27$
|442>   Q  0.6645  16.87$  10.99$  20.27$
|443>   Q  0.6645  16.62$  11.17$  21.81$
|444>   Q  -1.3290  16.74$  11.41$  21$
|445>   Q  0.6645  8.77$  8.58$  19.18$
|446>   Q  0.6645  9.56$  7.42$  19.38$
|447>   Q  -1.3290  8.91$  7.88$  19.59$
|448>   Q  0.6645  8.48$  14.31$  14.29$
|449>   Q  0.6645  9.71$  13.38$  14.78$
|450>   Q  -1.3290  8.92$  13.7$  14.77$
|451>   Q  0.6645  19.7$  8.73$  7.85$
|452>   Q  0.6645  19.16$  8.39$  9.3$
|453>   Q  -1.3290  19.58$  8.25$  8.55$
|454>   Q  0.6645  11.39$  13.01$  1.34$
|455>   Q  0.6645  11.33$  14.11$  2.51$
|456>   Q  -1.3290  11.58$  13.38$  2.1$
|457>   Q  0.6645  15.37$  10.12$  17.84$
|458>   Q  0.6645  16.86$  10.11$  17.93$
|459>   Q  -1.3290  16.09$  10.11$  18.26$
|460>   Q  0.6645  1.82$  14.91$  14.21$
|461>   Q  0.6645  3.25$  14.89$  14.95$
|462>   Q  -1.3290  2.49$  15.2$  14.68$
|463>   Q  0.6645  5.31$  13.63$  5.48$
|464>   Q  0.6645  5.8$  12.58$  4.54$
|465>   Q  -1.3290  5.49$  12.86$  5.23$
|466>   Q  0.6645  12.95$  22.2$  9.46$
|467>   Q  0.6645  12.01$  20.97$  9.23$
|468>   Q  -1.3290  12.33$  21.62$  9.67$
|469>   Q  0.6645  19.93$  15.4$  14.61$
|470>   Q  0.6645  19.94$  16.38$  13.44$
|471>   Q  -1.3290  20$  15.63$  13.8$
|472>   Q  0.6645  6.67$  11.02$  3.05$
|473>   Q  0.6645  6.89$  12.25$  2.08$
|474>   Q  -1.3290  6.71$  11.86$  2.86$
|475>   Q  0.6645  4.32$  6.82$  7.37$
|476>   Q  0.6645  3.96$  5.66$  8.25$
|477>   Q  -1.3290  4.48$  6.14$  7.81$
|478>   Q  0.6645  7.53$  4.61$  7.46$
|479>   Q  0.6645  6.71$  3.22$  7.22$
|480>   Q  -1.3290  7.39$  3.74$  7.21$
|481>   Q  0.6645  10.24$  16.66$  3.14$
|482>   Q  0.6645  9.82$  15.08$  3.52$
|483>   Q  -1.3290  10.34$  15.78$  3.3$
|484>   Q  0.6645  6.24$  2.94$  10.84$
|485>   Q  0.6645  5.49$  4.13$  11.16$
|486>   Q  -1.3290  5.61$  3.41$  10.79$
|487>   Q  0.6645  7.41$  8.72$  2.74$
|488>   Q  0.6645  6.09$  8.94$  3.65$
|489>   Q  -1.3290  6.91$  9.08$  3.34$
|490>   Q  0.6645  16.89$  15.7$  12.72$
|491>   Q  0.6645  15.58$  16.67$  12.66$
|492>   Q  -1.3290  16.41$  16.43$  12.87$
|493>   Q  0.6645  6.24$  19.56$  8.67$
|494>   Q  0.6645  6.6$  18.47$  9.69$
|495>   Q  -1.3290  6.78$  19.03$  9.06$
|496>   Q  0.6645  11.08$  21.6$  13.06$
|497>   Q  0.6645  11.7$  21.67$  11.64$
|498>   Q  -1.3290  11.69$  21.43$  12.46$
|499>   Q  0.6645  5.6$  11.07$  18.84$
|500>   Q  0.6645  6.19$  12.29$  17.99$
|501>   Q  -1.3290  5.59$  11.74$  18.26$
|502>   Q  0.6645  1.69$  17.59$  13.23$
|503>   Q  0.6645  1.19$  16.66$  12.25$
|504>   Q  -1.3290  1.43$  17.41$  12.5$
|505>   Q  0.6645  9.34$  16.23$  17.09$
|506>   Q  0.6645  7.86$  16.83$  16.98$
|507>   Q  -1.3290  8.72$  16.8$  16.9$
|508>   Q  0.6645  18.88$  14.56$  3.34$
|509>   Q  0.6645  18.67$  13.82$  4.58$
|510>   Q  -1.3290  19.13$  14.04$  3.94$
|511>   Q  0.6645  9.67$  9.69$  17.67$
|512>   Q  0.6645  8.13$  9.8$  17.36$
|513>   Q  -1.3290  8.87$  9.99$  17.74$
|514>   Q  0.6645  6.52$  11.77$  13.53$
|515>   Q  0.6645  7.39$  12.31$  14.67$
|516>   Q  -1.3290  6.68$  12.1$  14.28$
|517>   Q  0.6645  16.38$  0.98$  13.43$
|518>   Q  0.6645  17.75$  1.81$  13.21$
|519>   Q  -1.3290  16.91$  1.7$  13.39$
|520>   Q  0.6645  9.47$  12.48$  21.85$
|521>   Q  0.6645  10.36$  12.88$  20.7$
|522>   Q  -1.3290  10.04$  12.97$  21.46$
|523>   Q  0.6645  9.51$  10.49$  4.89$
|524>   Q  0.6645  8.18$  9.89$  4.59$
|525>   Q  -1.3290  8.81$  10.09$  5.1$
|526>   Q  0.6645  9.18$  5.72$  17.57$
|527>   Q  0.6645  10.61$  6.05$  17.23$
|528>   Q  -1.3290  9.97$  5.98$  17.74$
|529>   Q  0.6645  9.57$  8.07$  1.76$
|530>   Q  0.6645  10.11$  7.69$  3.07$
|531>   Q  -1.3290  9.55$  7.65$  2.47$
|532>   Q  0.6645  11.67$  1.89$  5.71$
|533>   Q  0.6645  11.54$  1.08$  4.43$
|534>   Q  -1.3290  11.42$  1.74$  4.93$
|535>   Q  0.6645  18.53$  13.9$  8.13$
|536>   Q  0.6645  17.56$  12.58$  8.34$
|537>   Q  -1.3290  18.25$  13.08$  8.09$
|538>   Q  0.6645  11.41$  15.78$  17.89$
|539>   Q  0.6645  10.96$  14.35$  18.41$
|540>   Q  -1.3290  10.85$  15.15$  18.2$
|541>   Q  0.6645  16.87$  6.55$  17.38$
|542>   Q  0.6645  15.82$  5.64$  17.91$
|543>   Q  -1.3290  16.1$  6.36$  17.64$
|544>   Q  0.6645  19.62$  12.9$  16.41$
|545>   Q  0.6645  19.22$  11.82$  17.35$
|546>   Q  -1.3290  19.2$  12.59$  17.03$
|547>   Q  0.6645  9.94$  11.58$  18.2$
|548>   Q  0.6645  11.33$  12.01$  18.86$
|549>   Q  -1.3290  10.57$  12.12$  18.46$
|550>   Q  0.6645  5.51$  14.26$  17.3$
|551>   Q  0.6645  4.36$  14.69$  18.35$
|552>   Q  -1.3290  4.84$  14.75$  17.62$
|553>   Q  0.6645  16.73$  2.11$  15.6$
|554>   Q  0.6645  16.33$  2.72$  16.91$
|555>   Q  -1.3290  16.84$  2.32$  16.38$
|556>   Q  0.6645  8.42$  3.96$  10.06$
|557>   Q  0.6645  8.01$  5.5$  9.98$
|558>   Q  -1.3290  8.54$  4.8$  10.19$
|559>   Q  0.6645  16.59$  16.85$  7.35$
|560>   Q  0.6645  16.63$  16.53$  5.95$
|561>   Q  -1.3290  16.7$  16.32$  6.72$
|562>   Q  0.6645  4.23$  9.65$  7.15$
|563>   Q  0.6645  2.94$  9.38$  6.6$
|564>   Q  -1.3290  3.68$  9.15$  6.88$
|565>   Q  0.6645  4$  8.28$  11.21$
|566>   Q  0.6645  4.18$  7.55$  12.58$
|567>   Q  -1.3290  4.38$  8.1$  11.94$
|568>   Q  0.6645  9.38$  4.18$  6.88$
|569>   Q  0.6645  9.46$  5.48$  6.07$
|570>   Q  -1.3290  9.73$  4.74$  6.33$
|571>   Q  0.6645  18.05$  6.88$  15.36$
|572>   Q  0.6645  19.22$  6.58$  16.16$
|573>   Q  -1.3290  18.4$  6.56$  16.01$
|574>   Q  0.6645  7.37$  2.56$  15.7$
|575>   Q  0.6645  7.14$  1.28$  14.87$
|576>   Q  -1.3290  7.2$  2.09$  15$
|577>   Q  0.6645  15.22$  12.32$  18.46$
|578>   Q  0.6645  14.44$  13.61$  18.14$
|579>   Q  -1.3290  14.54$  12.78$  18.34$
|580>   Q  0.6645  6.05$  18.07$  17.95$
|581>   Q  0.6645  5.46$  16.7$  17.46$
|582>   Q  -1.3290  5.93$  17.43$  17.41$
|583>   Q  0.6645  7.69$  6.57$  7.28$
|584>   Q  0.6645  6.36$  6.22$  8.08$
|585>   Q  -1.3290  7.2$  6.21$  7.89$
|586>   Q  0.6645  18.04$  9.68$  6.98$
|587>   Q  0.6645  19.33$  10.4$  6.52$
|588>   Q  -1.3290  18.77$  9.77$  6.58$
|589>   Q  0.6645  16.69$  5.89$  7.24$
|590>   Q  0.6645  18.15$  6.08$  6.66$
|591>   Q  -1.3290  17.39$  5.69$  6.83$
|592>   Q  0.6645  7.8$  16.4$  3.74$
|593>   Q  0.6645  8.16$  17.93$  3.62$
|594>   Q  -1.3290  8.12$  17.14$  3.98$
|595>   Q  0.6645  6.76$  15.34$  9.24$
|596>   Q  0.6645  7.46$  14.44$  8.36$
|597>   Q  -1.3290  6.82$  14.68$  8.76$
|598>   Q  0.6645  11.01$  18.65$  4.48$
|599>   Q  0.6645  12.2$  18.27$  3.59$
|600>   Q  -1.3290  11.39$  18.46$  3.76$
|601>   Q  0.6645  15.23$  15.27$  7.17$
|602>   Q  0.6645  13.68$  15.07$  6.93$
|603>   Q  -1.3290  14.42$  15.03$  7.37$
|604>   Q  0.6645  10.32$  4.46$  18.72$
|605>   Q  0.6645  11.35$  3.53$  19.47$
|606>   Q  -1.3290  10.63$  3.73$  19.04$
|607>   Q  0.6645  15.47$  12.83$  9.86$
|608>   Q  0.6645  15.14$  13.49$  8.45$
|609>   Q  -1.3290  15.57$  13$  9.01$
|610>   Q  0.6645  12.3$  5.41$  7.99$
|611>   Q  0.6645  12.57$  5.19$  6.49$
|612>   Q  -1.3290  12.74$  5.49$  7.28$
|613>   Q  0.6645  4.2$  8.47$  5.13$
|614>   Q  0.6645  4.62$  7.27$  4.11$
|615>   Q  -1.3290  4.53$  8.07$  4.4$
|616>   Q  0.6645  10.87$  19.42$  7.66$
|617>   Q  0.6645  12.02$  18.88$  8.53$
|618>   Q  -1.3290  11.68$  19.35$  7.91$
|619>   Q  0.6645  9.27$  18.56$  6.05$
|620>   Q  0.6645  9.37$  19.86$  5.39$
|621>   Q  -1.3290  9.7$  19.25$  5.8$
|622>   Q  0.6645  3.24$  19.43$  10.67$
|623>   Q  0.6645  3.55$  18.4$  9.55$
|624>   Q  -1.3290  3.74$  18.88$  10.23$
|625>   Q  0.6645  1.66$  5.35$  9.34$
|626>   Q  0.6645  2.67$  4.64$  10.19$
|627>   Q  -1.3290  2.44$  5.21$  9.63$
|628>   Q  0.6645  12.79$  2.3$  8.13$
|629>   Q  0.6645  11.63$  1.29$  8.09$
|630>   Q  -1.3290  12.29$  1.74$  7.77$
|631>   Q  0.6645  5$  3.58$  5.11$
|632>   Q  0.6645  5.56$  4.64$  6.04$
|633>   Q  -1.3290  5.21$  4.37$  5.36$
|634>   Q  0.6645  7.85$  16.93$  6.18$
|635>   Q  0.6645  7.56$  17.69$  7.59$
|636>   Q  -1.3290  7.99$  17.23$  6.99$
|637>   Q  0.6645  12.49$  8.32$  3.02$
|638>   Q  0.6645  11.99$  8.39$  4.53$
|639>   Q  -1.3290  11.93$  8.45$  3.64$
|640>   Q  0.6645  13.29$  2.78$  15.07$
|641>   Q  0.6645  12.78$  4.18$  15.58$
|642>   Q  -1.3290  12.88$  3.35$  15.6$
|643>   Q  0.6645  16.69$  4.69$  11.55$
|644>   Q  0.6645  16.34$  5.09$  12.93$
|645>   Q  -1.3290  16.69$  5.22$  12.2$
|646>   Q  0.6645  15.95$  19.24$  11.31$
|647>   Q  0.6645  17.07$  18.19$  11.74$
|648>   Q  -1.3290  16.74$  18.86$  11.34$
|649>   Q  0.6645  8.13$  10.68$  0.37$
|650>   Q  0.6645  7.08$  11.67$  -0.23$
|651>   Q  -1.3290  7.74$  11.43$  0.26$
|652>   Q  0.6645  8.09$  3.14$  3.59$
|653>   Q  0.6645  9$  3.94$  4.55$
|654>   Q  -1.3290  8.74$  3.64$  3.81$
|655>   Q  0.6645  19.11$  11.39$  12.82$
|656>   Q  0.6645  18.33$  12.4$  11.93$
|657>   Q  -1.3290  18.59$  11.61$  12.16$
|658> *
|659> 
|660>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.790000   11.580000   10.090000
  H      9.340000   10.720000   10.590000
  H      9.130000   11.780000    9.230000
  C     11.260000   11.240000    9.760000
  H     11.380000   10.840000    8.720000
  H     11.850000   12.220000    9.660000
  C     12.010000   10.350000   10.850000
  H     13.110000   10.350000   10.740000
  H     11.720000    9.270000   10.780000
  C     11.880000   10.750000   12.300000
  H     10.840000   10.940000   12.440000
  H     12.440000   11.730000   12.490000
  O     12.430000    9.650000   13.120000
  H     11.980000    8.840000   12.890000
  O      9.690000   12.730000   11.060000
  H      8.730000   13.000000   11.100000
  O     11.940000   12.460000    6.640000
  H     11.750000   12.030000    5.840000
  H     11.130000   12.820000    6.970000
  O      8.300000    8.300000   11.360000
  H      8.550000    8.320000   10.430000
  H      7.480000    7.760000   11.310000
  O     13.270000   13.460000   13.770000
  H     14.030000   13.230000   13.280000
  H     13.260000   12.840000   14.530000
  O     11.070000    9.090000   15.430000
  H     10.170000    8.860000   15.080000
  H     11.600000    9.050000   14.640000
  O     15.100000    9.670000   13.090000
  H     15.200000    8.950000   12.400000
  H     14.120000    9.790000   13.210000
  O     11.220000   14.590000   12.650000
  H     10.890000   13.800000   12.190000
  H     11.850000   14.160000   13.240000
  O      6.800000   13.190000   11.170000
  H      6.800000   12.260000   11.030000
  H      6.780000   13.680000   10.340000
  O     17.240000    8.020000   14.220000
  H     16.300000    8.340000   14.280000
  H     17.210000    7.490000   13.400000
  O      8.980000   13.510000    7.220000
  H      8.690000   12.610000    7.430000
  H      8.700000   13.620000    6.290000
  O     15.540000   12.230000   11.930000
  H     16.400000   12.460000   12.200000
  H     15.350000   11.400000   12.390000
  O     14.460000   12.370000    5.240000
  H     14.370000   12.740000    4.330000
  H     13.660000   12.500000    5.840000
  O     10.910000   11.210000    3.840000
  H     11.320000   11.730000    3.070000
  H     11.050000   10.230000    3.600000
  O     15.440000    7.710000   10.900000
  H     15.570000    6.910000   11.420000
  H     16.320000    8.070000   10.940000
  O      6.390000    6.280000   11.380000
  H      6.730000    5.740000   12.100000
  H      5.690000    6.950000   11.670000
  O     15.000000   15.360000   15.240000
  H     14.200000   15.250000   14.800000
  H     15.630000   15.970000   14.730000
  O     11.710000    7.020000   12.460000
  H     11.000000    6.620000   13.010000
  H     12.550000    6.870000   12.990000
  O     11.640000    8.970000   18.530000
  H     11.850000    8.050000   18.750000
  H     11.910000    9.050000   17.610000
  O      7.970000   10.970000    7.600000
  H      8.200000   10.710000    6.680000
  H      7.050000   10.780000    7.700000
  O     11.180000    6.160000    9.570000
  H     11.310000    6.440000   10.460000
  H     10.240000    5.800000    9.530000
  O      8.850000    7.980000   13.980000
  H      8.630000    8.040000   13.050000
  H      8.920000    7.020000   14.020000
  O     11.340000   11.970000   15.700000
  H     11.010000   11.070000   15.720000
  H     11.010000   12.350000   16.470000
  O      6.270000   10.430000   11.780000
  H      7.030000    9.810000   11.600000
  H      5.550000    9.840000   12.090000
  O      9.470000    8.620000    8.630000
  H      9.490000    9.130000    7.810000
  H     10.200000    8.040000    8.500000
  O     10.400000   15.790000    7.900000
  H     10.010000   14.900000    7.650000
  H      9.630000   16.380000    7.560000
  Q     12.350000   10.840000    0.040000
  Q     13.030000    9.720000    0.880000
  Q     12.380000   10.260000    0.640000
  Q     18.410000    5.540000   13.030000
  Q     20.060000    5.750000   13.070000
  Q     19.220000    5.610000   13.360000
  Q     14.380000    5.990000    2.550000
  Q     13.110000    6.370000    1.700000
  Q     13.840000    6.500000    2.150000
  Q     19.120000    8.060000    5.540000
  Q     19.110000    7.430000    4.300000
  Q     19.280000    7.420000    5.100000
  Q      8.110000    2.980000   18.390000
  Q      6.670000    3.070000   17.980000
  Q      7.500000    3.080000   17.840000
  Q     20.350000    6.590000    7.820000
  Q     20.370000    6.320000    6.330000
  Q     20.620000    6.190000    7.120000
  Q      7.330000   19.700000   15.120000
  Q      8.270000   18.480000   15.030000
  Q      7.990000   19.250000   14.830000
  Q     15.800000   11.930000    1.870000
  Q     16.970000   10.970000    2.150000
  Q     16.300000   11.250000    1.730000
  Q     12.970000   17.450000   16.800000
  Q     13.810000   16.110000   16.720000
  Q     13.140000   16.610000   16.910000
  Q      7.100000    7.160000   20.030000
  Q      5.680000    6.470000   19.620000
  Q      6.270000    6.870000   20.110000
  Q     16.590000    6.860000    5.470000
  Q     16.550000    7.700000    4.230000
  Q     16.410000    7.540000    5.020000
  Q     12.960000   17.650000   20.220000
  Q     13.830000   16.380000   19.890000
  Q     13.430000   16.950000   20.380000
  Q     18.760000   16.750000   16.150000
  Q     19.120000   15.870000   17.380000
  Q     19.250000   16.210000   16.620000
  Q     14.130000   18.730000   10.750000
  Q     13.500000   20.060000   11.200000
  Q     14.030000   19.410000   11.240000
  Q     14.170000    1.490000    7.000000
  Q     15.610000    1.790000    6.470000
  Q     14.970000    1.320000    6.760000
  Q      4.600000   11.480000    8.280000
  Q      5.440000   11.790000    7.060000
  Q      5.060000   11.290000    7.590000
  Q     11.780000   16.090000    6.440000
  Q     11.950000   16.250000    5.020000
  Q     12.240000   16.100000    5.770000
  Q     12.970000    4.070000   10.740000
  Q     12.750000    5.130000   11.950000
  Q     12.800000    4.380000   11.540000
  Q      6.400000    6.470000   16.330000
  Q      5.930000    7.860000   16.100000
  Q      5.830000    7.050000   16.190000
  Q      2.940000    7.380000    9.510000
  Q      2.940000    8.840000    8.750000
  Q      2.870000    8.250000    9.400000
  Q     18.860000    9.380000   14.230000
  Q     20.380000    9.660000   14.190000
  Q     19.590000    9.820000   14.420000
  Q     17.070000    9.390000    9.900000
  Q     17.710000    9.860000   11.250000
  Q     17.530000    9.310000   10.660000
  Q     10.630000   16.790000    9.380000
  Q     10.230000   17.130000   10.990000
  Q     10.440000   17.250000   10.140000
  Q     12.570000   10.330000   19.650000
  Q     13.470000   11.540000   19.420000
  Q     12.840000   11.090000   19.820000
  Q      7.640000   13.740000   18.160000
  Q      7.940000   13.830000   16.580000
  Q      7.490000   13.720000   17.320000
  Q      0.530000   14.240000   11.840000
  Q      0.020000   14.710000   13.230000
  Q      0.590000   14.440000   12.660000
  Q      6.610000   10.250000   15.370000
  Q      7.530000    8.900000   15.060000
  Q      6.980000    9.460000   15.480000
  Q     15.550000    8.960000   19.580000
  Q     14.760000    8.610000   20.940000
  Q     15.050000    8.480000   20.140000
  Q     10.270000   16.050000   12.810000
  Q      8.930000   16.730000   13.000000
  Q      9.710000   16.690000   12.740000
  Q     14.620000    8.160000    1.290000
  Q     15.370000    9.470000    1.180000
  Q     14.780000    8.900000    0.980000
  Q     16.860000    2.730000   10.070000
  Q     16.510000    2.380000   11.580000
  Q     16.460000    2.770000   10.840000
  Q     13.770000   17.590000    6.050000
  Q     13.190000   18.810000    6.750000
  Q     13.750000   18.390000    6.280000
  Q     14.350000    4.160000    9.000000
  Q     14.720000    3.030000    9.890000
  Q     14.210000    3.450000    9.400000
  Q     13.210000    4.180000   21.320000
  Q     11.740000    4.610000   21.130000
  Q     12.540000    4.430000   20.880000
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  Q      1.930000   13.660000    5.200000
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  Q     14.760000    8.160000   15.880000
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  Q     14.420000    6.920000   14.470000
  Q     14.010000    6.290000   14.040000
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  Q     16.610000   12.840000   15.820000
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  Q      9.860000   19.100000    9.980000
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  Q     12.860000   19.200000   15.770000
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  Q      9.760000   18.510000   17.050000
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  Q      4.280000   13.850000   11.590000
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  Q     15.890000   15.180000   19.240000
  Q     15.420000   15.520000   18.660000
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  Q      8.070000   20.560000   12.070000
  Q      9.620000    2.570000   13.650000
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  Q      3.310000   13.170000    9.100000
  Q      3.360000   12.400000    9.500000
  Q      5.490000   15.650000    3.480000
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  Q      6.200000   15.740000    3.030000
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  Q     11.920000   19.590000   13.000000
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  Q     17.510000   17.820000   15.130000
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  Q      2.950000   16.930000    7.740000
  Q      2.690000   18.300000    7.090000
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  Q      8.990000    8.740000   -0.490000
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  Q     13.380000   17.370000   12.730000
  Q     13.110000   15.790000   12.510000
  Q     13.570000   16.540000   12.620000
  Q      6.120000   16.610000   11.230000
  Q      7.580000   16.640000   11.480000
  Q      6.910000   16.700000   11.000000
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  Q      6.620000   16.250000   13.750000
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  Q     16.690000    5.220000   12.200000
  Q     15.950000   19.240000   11.310000
  Q     17.070000   18.190000   11.740000
  Q     16.740000   18.860000   11.340000
  Q      8.130000   10.680000    0.370000
  Q      7.080000   11.670000   -0.230000
  Q      7.740000   11.430000    0.260000
  Q      8.090000    3.140000    3.590000
  Q      9.000000    3.940000    4.550000
  Q      8.740000    3.640000    3.810000
  Q     19.110000   11.390000   12.820000
  Q     18.330000   12.400000   11.930000
  Q     18.590000   11.610000   12.160000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.500419   21.883029   19.067337
   1 H     1.0000    0     1.008   17.650042   20.257864   20.012200
   2 H     1.0000    0     1.008   17.253200   22.260974   17.442172
   3 C     6.0000    0    12.011   21.278316   21.240522   18.443727
   4 H     1.0000    0     1.008   21.505083   20.484631   16.478412
   5 H     1.0000    0     1.008   22.393255   23.092453   18.254754
   6 C     6.0000    0    12.011   22.695611   19.558665   20.503529
   7 H     1.0000    0     1.008   24.774310   19.558665   20.295659
   8 H     1.0000    0     1.008   22.147590   17.517761   20.371248
   9 C     6.0000    0    12.011   22.449946   20.314556   23.243631
  10 H     1.0000    0     1.008   20.484631   20.673604   23.508193
  11 H     1.0000    0     1.008   23.508193   22.166488   23.602679
  12 O     8.0000    0    15.999   23.489296   18.235857   24.793207
  13 H     1.0000    0     1.008   22.638919   16.705179   24.358570
  14 O     8.0000    0    15.999   18.311446   24.056214   20.900371
  15 H     1.0000    0     1.008   16.497309   24.566440   20.975960
  16 O     8.0000    0    15.999   22.563330   23.545988   12.547782
  17 H     1.0000    0     1.008   22.204282   22.733405   11.036001
  18 H     1.0000    0     1.008   21.032652   24.226289   13.171391
  19 O     8.0000    0    15.999   15.684727   15.684727   21.467289
  20 H     1.0000    0     1.008   16.157158   15.722521   19.709844
  21 H     1.0000    0     1.008   14.135151   14.664275   21.372803
  22 O     8.0000    0    15.999   25.076666   25.435714   26.021529
  23 H     1.0000    0     1.008   26.512858   25.001077   25.095563
  24 H     1.0000    0     1.008   25.057769   24.264084   27.457721
  25 O     8.0000    0    15.999   20.919268   17.177611   29.158474
  26 H     1.0000    0     1.008   19.218515   16.742974   28.497070
  27 H     1.0000    0     1.008   21.920823   17.102022   27.665591
  28 O     8.0000    0    15.999   28.534865   18.273652   24.736515
  29 H     1.0000    0     1.008   28.723837   16.913049   23.432604
  30 H     1.0000    0     1.008   26.682933   18.500419   24.963282
  31 O     8.0000    0    15.999   21.202727   27.571104   23.905036
  32 H     1.0000    0     1.008   20.579118   26.078221   23.035762
  33 H     1.0000    0     1.008   22.393255   26.758522   25.019974
  34 O     8.0000    0    15.999   12.850138   24.925488   21.108241
  35 H     1.0000    0     1.008   12.850138   23.168042   20.843679
  36 H     1.0000    0     1.008   12.812343   25.851454   19.539768
  37 O     8.0000    0    15.999   32.578879   15.155604   26.871906
  38 H     1.0000    0     1.008   30.802536   15.760316   26.985289
  39 H     1.0000    0     1.008   32.522187   14.154049   25.322330
  40 O     8.0000    0    15.999   16.969741   25.530200   13.643823
  41 H     1.0000    0     1.008   16.421720   23.829447   14.040665
  42 H     1.0000    0     1.008   16.440617   25.738070   11.886377
  43 O     8.0000    0    15.999   29.366344   23.111351   22.544433
  44 H     1.0000    0     1.008   30.991509   23.545988   23.054659
  45 H     1.0000    0     1.008   29.007296   21.542878   23.413707
  46 O     8.0000    0    15.999   27.325440   23.375912    9.902165
  47 H     1.0000    0     1.008   27.155365   24.075111    8.182514
  48 H     1.0000    0     1.008   25.813659   23.621577   11.036001
  49 O     8.0000    0    15.999   20.616912   21.183830    7.256548
  50 H     1.0000    0     1.008   21.391700   22.166488    5.801459
  51 H     1.0000    0     1.008   20.881474   19.331898    6.803014
  52 O     8.0000    0    15.999   29.177372   14.569788   20.598015
  53 H     1.0000    0     1.008   29.423036   13.058008   21.580672
  54 H     1.0000    0     1.008   30.840331   15.250090   20.673604
  55 O     8.0000    0    15.999   12.075350   11.867480   21.505083
  56 H     1.0000    0     1.008   12.717857   10.847028   22.865686
  57 H     1.0000    0     1.008   10.752542   13.133597   22.053104
  58 O     8.0000    0    15.999   28.345892   29.026193   28.799426
  59 H     1.0000    0     1.008   26.834111   28.818324   27.967947
  60 H     1.0000    0     1.008   29.536419   30.178926   27.835666
  61 O     8.0000    0    15.999   22.128693   13.265877   23.545988
  62 H     1.0000    0     1.008   20.786987   12.509987   24.585337
  63 H     1.0000    0     1.008   23.716063   12.982419   24.547542
  64 O     8.0000    0    15.999   21.996412   16.950843   35.016625
  65 H     1.0000    0     1.008   22.393255   15.212295   35.432365
  66 H     1.0000    0     1.008   22.506638   17.102022   33.278077
  67 O     8.0000    0    15.999   15.061117   20.730296   14.361919
  68 H     1.0000    0     1.008   15.495754   20.238967   12.623371
  69 H     1.0000    0     1.008   13.322569   20.371248   14.550891
  70 O     8.0000    0    15.999   21.127138   11.640713   18.084679
  71 H     1.0000    0     1.008   21.372803   12.169836   19.766535
  72 H     1.0000    0     1.008   19.350796   10.960412   18.009090
  73 O     8.0000    0    15.999   16.724076   15.080015   26.418371
  74 H     1.0000    0     1.008   16.308337   15.193398   24.660926
  75 H     1.0000    0     1.008   16.856357   13.265877   26.493960
  76 O     8.0000    0    15.999   21.429494   22.620022   29.668700
  77 H     1.0000    0     1.008   20.805885   20.919268   29.706495
  78 H     1.0000    0     1.008   20.805885   23.338118   31.123789
  79 O     8.0000    0    15.999   11.848583   19.709844   22.260974
  80 H     1.0000    0     1.008   13.284775   18.538213   21.920823
  81 H     1.0000    0     1.008   10.487980   18.594905   22.846789
  82 O     8.0000    0    15.999   17.895706   16.289439   16.308337
  83 H     1.0000    0     1.008   17.933501   17.253200   14.758761
  84 H     1.0000    0     1.008   19.275207   15.193398   16.062672
  85 O     8.0000    0    15.999   19.653152   29.838776   14.928836
  86 H     1.0000    0     1.008   18.916159   28.156919   14.456405
  87 H     1.0000    0     1.008   18.198063   30.953714   14.286330
  88 Q     0.6645    0     0.000   23.338118   20.484631    0.075589
  89 Q     0.6645    0     0.000   24.623132   18.368138    1.662959
  90 Q    -1.3290    0     0.000   23.394810   19.388590    1.209425
  91 Q     0.6645    0     0.000   34.789858   10.469083   24.623132
  92 Q     0.6645    0     0.000   37.907906   10.865925   24.698721
  93 Q    -1.3290    0     0.000   36.320536   10.601364   25.246741
  94 Q     0.6645    0     0.000   27.174262   11.319460    4.818802
  95 Q     0.6645    0     0.000   24.774310   12.037555    3.212534
  96 Q    -1.3290    0     0.000   26.153810   12.283220    4.062911
  97 Q     0.6645    0     0.000   36.131564   15.231193   10.469083
  98 Q     0.6645    0     0.000   36.112666   14.040665    8.125822
  99 Q    -1.3290    0     0.000   36.433920   14.021768    9.637603
 100 Q     0.6645    0     0.000   15.325679    5.631384   34.752064
 101 Q     0.6645    0     0.000   12.604473    5.801459   33.977276
 102 Q    -1.3290    0     0.000   14.172946    5.820356   33.712714
 103 Q     0.6645    0     0.000   38.455927   12.453295   14.777658
 104 Q     0.6645    0     0.000   38.493721   11.943069   11.961966
 105 Q    -1.3290    0     0.000   38.966153   11.697405   13.454850
 106 Q     0.6645    0     0.000   13.851693   37.227605   28.572659
 107 Q     0.6645    0     0.000   15.628035   34.922139   28.402584
 108 Q    -1.3290    0     0.000   15.098912   36.377228   28.024639
 109 Q     0.6645    0     0.000   29.857673   22.544433    3.533788
 110 Q     0.6645    0     0.000   32.068652   20.730296    4.062911
 111 Q    -1.3290    0     0.000   30.802536   21.259419    3.269226
 112 Q     0.6645    0     0.000   24.509748   32.975721   31.747399
 113 Q     0.6645    0     0.000   26.097118   30.443488   31.596221
 114 Q    -1.3290    0     0.000   24.831001   31.388351   31.955269
 115 Q     0.6645    0     0.000   13.417056   13.530439   37.851214
 116 Q     0.6645    0     0.000   10.733644   12.226528   37.076427
 117 Q    -1.3290    0     0.000   11.848583   12.982419   38.002393
 118 Q     0.6645    0     0.000   31.350557   12.963521   10.336802
 119 Q     0.6645    0     0.000   31.274968   14.550891    7.993542
 120 Q    -1.3290    0     0.000   31.010406   14.248535    9.486425
 121 Q     0.6645    0     0.000   24.490851   33.353666   38.210262
 122 Q     0.6645    0     0.000   26.134912   30.953714   37.586653
 123 Q    -1.3290    0     0.000   25.379022   32.030858   38.512619
 124 Q     0.6645    0     0.000   35.451262   31.652913   30.519077
 125 Q     0.6645    0     0.000   36.131564   29.989954   32.843440
 126 Q    -1.3290    0     0.000   36.377228   30.632461   31.407248
 127 Q     0.6645    0     0.000   26.701830   35.394570   20.314556
 128 Q     0.6645    0     0.000   25.511303   37.907906   21.164933
 129 Q    -1.3290    0     0.000   26.512858   36.679584   21.240522
 130 Q     0.6645    0     0.000   26.777419    2.815692   13.228083
 131 Q     0.6645    0     0.000   29.498625    3.382610   12.226528
 132 Q    -1.3290    0     0.000   28.289200    2.494438   12.774549
 133 Q     0.6645    0     0.000    8.692740   21.694056   15.646932
 134 Q     0.6645    0     0.000   10.280110   22.279871   13.341467
 135 Q    -1.3290    0     0.000    9.562014   21.335008   14.343021
 136 Q     0.6645    0     0.000   22.260974   30.405693   12.169836
 137 Q     0.6645    0     0.000   22.582227   30.708050    9.486425
 138 Q    -1.3290    0     0.000   23.130248   30.424591   10.903720
 139 Q     0.6645    0     0.000   24.509748    7.691185   20.295659
 140 Q     0.6645    0     0.000   24.094008    9.694295   22.582227
 141 Q    -1.3290    0     0.000   24.188495    8.277000   21.807440
 142 Q     0.6645    0     0.000   12.094247   12.226528   30.859228
 143 Q     0.6645    0     0.000   11.206076   14.853247   30.424591
 144 Q    -1.3290    0     0.000   11.017103   13.322569   30.594666
 145 Q     0.6645    0     0.000    5.555795   13.946179   17.971296
 146 Q     0.6645    0     0.000    5.555795   16.705179   16.535104
 147 Q    -1.3290    0     0.000    5.423514   15.590241   17.763426
 148 Q     0.6645    0     0.000   35.640235   17.725631   26.890803
 149 Q     0.6645    0     0.000   38.512619   18.254754   26.815214
 150 Q    -1.3290    0     0.000   37.019735   18.557111   27.249851
 151 Q     0.6645    0     0.000   32.257625   17.744528   18.708289
 152 Q     0.6645    0     0.000   33.467050   18.632700   21.259419
 153 Q    -1.3290    0     0.000   33.126899   17.593350   20.144481
 154 Q     0.6645    0     0.000   20.087789   31.728502   17.725631
 155 Q     0.6645    0     0.000   19.331898   32.371009   20.768090
 156 Q    -1.3290    0     0.000   19.728741   32.597776   19.161823
 157 Q     0.6645    0     0.000   23.753858   19.520871   37.133119
 158 Q     0.6645    0     0.000   25.454611   21.807440   36.698482
 159 Q    -1.3290    0     0.000   24.264084   20.957063   37.454372
 160 Q     0.6645    0     0.000   14.437508   25.964837   34.317427
 161 Q     0.6645    0     0.000   15.004426   26.134912   31.331659
 162 Q    -1.3290    0     0.000   14.154049   25.927043   32.730057
 163 Q     0.6645    0     0.000    1.001555   26.909700   22.374357
 164 Q     0.6645    0     0.000    0.037795   27.797871   25.001077
 165 Q    -1.3290    0     0.000    1.114938   27.287645   23.923933
 166 Q     0.6645    0     0.000   12.491090   19.369693   29.045091
 167 Q     0.6645    0     0.000   14.229638   16.818563   28.459276
 168 Q    -1.3290    0     0.000   13.190288   17.876809   29.252961
 169 Q     0.6645    0     0.000   29.385241   16.931946   37.000838
 170 Q     0.6645    0     0.000   27.892358   16.270542   39.570865
 171 Q    -1.3290    0     0.000   28.440378   16.024878   38.059084
 172 Q     0.6645    0     0.000   19.407487   30.330104   24.207392
 173 Q     0.6645    0     0.000   16.875254   31.615118   24.566440
 174 Q    -1.3290    0     0.000   18.349241   31.539529   24.075111
 175 Q     0.6645    0     0.000   27.627796   15.420165    2.437747
 176 Q     0.6645    0     0.000   29.045091   17.895706    2.229877
 177 Q    -1.3290    0     0.000   27.930152   16.818563    1.851932
 178 Q     0.6645    0     0.000   31.860783    5.158952   19.029542
 179 Q     0.6645    0     0.000   31.199378    4.497548   21.883029
 180 Q    -1.3290    0     0.000   31.104892    5.234541   20.484631
 181 Q     0.6645    0     0.000   26.021529   33.240283   11.432843
 182 Q     0.6645    0     0.000   24.925488   35.545749   12.755651
 183 Q    -1.3290    0     0.000   25.983734   34.752064   11.867480
 184 Q     0.6645    0     0.000   27.117570    7.861261   17.007535
 185 Q     0.6645    0     0.000   27.816769    5.725870   18.689391
 186 Q    -1.3290    0     0.000   26.853008    6.519555   17.763426
 187 Q     0.6645    0     0.000   24.963282    7.899055   40.288961
 188 Q     0.6645    0     0.000   22.185385    8.711637   39.929913
 189 Q    -1.3290    0     0.000   23.697166    8.371487   39.457482
 190 Q     0.6645    0     0.000    2.570028   23.621577   25.473508
 191 Q     0.6645    0     0.000    4.648726   22.846789   27.571104
 192 Q    -1.3290    0     0.000    3.250329   22.676714   26.626241
 193 Q     0.6645    0     0.000   -0.094486   20.975960   17.253200
 194 Q     0.6645    0     0.000    2.607822   21.675159   16.818563
 195 Q    -1.3290    0     0.000    1.285014   20.919268   16.497309
 196 Q     0.6645    0     0.000    6.878603   31.955269   22.317666
 197 Q     0.6645    0     0.000    8.465973   31.048200   24.793207
 198 Q    -1.3290    0     0.000    7.974644   31.085995   23.205837
 199 Q     0.6645    0     0.000   39.873221   24.887693   18.840570
 200 Q     0.6645    0     0.000   38.928358   27.495515   19.936611
 201 Q    -1.3290    0     0.000   40.024400   26.380577   19.483076
 202 Q     0.6645    0     0.000   34.846550   29.441933   13.587131
 203 Q     0.6645    0     0.000   36.528406   30.670255   15.665830
 204 Q    -1.3290    0     0.000   36.226050   29.649803   14.475302
 205 Q     0.6645    0     0.000   24.434159   12.415501   30.178926
 206 Q     0.6645    0     0.000   24.169597   11.300562   32.654468
 207 Q    -1.3290    0     0.000   23.753858   11.508432   31.218276
 208 Q     0.6645    0     0.000    1.776343   27.703385   10.979309
 209 Q     0.6645    0     0.000    3.647171   25.813659    9.826576
 210 Q    -1.3290    0     0.000    3.193637   27.136467   10.582466
 211 Q     0.6645    0     0.000   27.608899   16.988638   29.819878
 212 Q     0.6645    0     0.000   28.742734   14.513097   31.161584
 213 Q    -1.3290    0     0.000   27.892358   15.420165   30.008851
 214 Q     0.6645    0     0.000    7.199857   25.208947   26.021529
 215 Q     0.6645    0     0.000    9.278555   24.094008   27.608899
 216 Q    -1.3290    0     0.000    7.936850   24.812104   27.344337
 217 Q     0.6645    0     0.000   26.777419   10.336802   26.569549
 218 Q     0.6645    0     0.000   27.249851   13.076905   27.344337
 219 Q    -1.3290    0     0.000   26.475063   11.886377   26.531755
 220 Q     0.6645    0     0.000   32.503290   23.734960   30.934817
 221 Q     0.6645    0     0.000   30.405693   25.567995   29.933262
 222 Q    -1.3290    0     0.000   31.388351   24.264084   29.895467
 223 Q     0.6645    0     0.000   27.703385   11.584021   15.287884
 224 Q     0.6645    0     0.000   28.723837   12.906829   17.498864
 225 Q    -1.3290    0     0.000   28.856118   11.848583   16.289439
 226 Q     0.6645    0     0.000   36.981940   22.544433   16.818563
 227 Q     0.6645    0     0.000   37.170913   21.675159   19.728741
 228 Q    -1.3290    0     0.000   37.718934   22.090899   18.216960
 229 Q     0.6645    0     0.000   14.588686    8.503768   31.407248
 230 Q     0.6645    0     0.000   15.212295    9.807679   29.177372
 231 Q    -1.3290    0     0.000   14.758761    9.826576   30.651358
 232 Q     0.6645    0     0.000   18.632700   36.093769   18.859467
 233 Q     0.6645    0     0.000   16.157158   37.152016   17.593350
 234 Q    -1.3290    0     0.000   17.650042   37.227605   18.235857
 235 Q     0.6645    0     0.000   31.199378   23.923933   10.828131
 236 Q     0.6645    0     0.000   34.033968   23.772755   11.602918
 237 Q    -1.3290    0     0.000   32.692262   23.432604   10.714747
 238 Q     0.6645    0     0.000   23.583782   36.037077   28.308097
 239 Q     0.6645    0     0.000   25.738070   36.792968   30.311207
 240 Q    -1.3290    0     0.000   24.301878   36.282742   29.800981
 241 Q     0.6645    0     0.000   20.730296   36.547303   31.199378
 242 Q     0.6645    0     0.000   18.443727   34.978831   32.219831
 243 Q    -1.3290    0     0.000   19.615357   36.037077   32.333214
 244 Q     0.6645    0     0.000   -0.850377   15.665830   17.990193
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 491 Q     0.6645    0     0.000   33.542639    3.420404   24.963282
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 494 Q     0.6645    0     0.000   19.577563   24.339673   39.117331
 495 Q    -1.3290    0     0.000   18.972850   24.509748   40.553523
 496 Q     0.6645    0     0.000   17.971296   19.823227    9.240761
 497 Q     0.6645    0     0.000   15.457960   18.689391    8.673843
 498 Q    -1.3290    0     0.000   16.648487   19.067337    9.637603
 499 Q     0.6645    0     0.000   17.347686   10.809233   33.202488
 500 Q     0.6645    0     0.000   20.049994   11.432843   32.559981
 501 Q    -1.3290    0     0.000   18.840570   11.300562   33.523742
 502 Q     0.6645    0     0.000   18.084679   15.250090    3.325918
 503 Q     0.6645    0     0.000   19.105131   14.531994    5.801459
 504 Q    -1.3290    0     0.000   18.046885   14.456405    4.667624
 505 Q     0.6645    0     0.000   22.053104    3.571582   10.790336
 506 Q     0.6645    0     0.000   21.807440    2.040904    8.371487
 507 Q    -1.3290    0     0.000   21.580672    3.288123    9.316350
 508 Q     0.6645    0     0.000   35.016625   26.267193   15.363473
 509 Q     0.6645    0     0.000   33.183591   23.772755   15.760316
 510 Q    -1.3290    0     0.000   34.487502   24.717618   15.287884
 511 Q     0.6645    0     0.000   21.561775   29.819878   33.807201
 512 Q     0.6645    0     0.000   20.711398   27.117570   34.789858
 513 Q    -1.3290    0     0.000   20.503529   28.629351   34.393016
 514 Q     0.6645    0     0.000   31.879680   12.377706   32.843440
 515 Q     0.6645    0     0.000   29.895467   10.658055   33.844995
 516 Q    -1.3290    0     0.000   30.424591   12.018658   33.334769
 517 Q     0.6645    0     0.000   37.076427   24.377467   31.010406
 518 Q     0.6645    0     0.000   36.320536   22.336563   32.786748
 519 Q    -1.3290    0     0.000   36.282742   23.791652   32.182036
 520 Q     0.6645    0     0.000   18.783878   21.883029   34.393016
 521 Q     0.6645    0     0.000   21.410597   22.695611   35.640235
 522 Q    -1.3290    0     0.000   19.974405   22.903481   34.884344
 523 Q     0.6645    0     0.000   10.412391   26.947495   32.692262
 524 Q     0.6645    0     0.000    8.239206   27.760077   34.676475
 525 Q    -1.3290    0     0.000    9.146274   27.873460   33.296974
 526 Q     0.6645    0     0.000   31.615118    3.987322   29.479728
 527 Q     0.6645    0     0.000   30.859228    5.140055   31.955269
 528 Q    -1.3290    0     0.000   31.822988    4.384165   30.953714
 529 Q     0.6645    0     0.000   15.911494    7.483315   19.010645
 530 Q     0.6645    0     0.000   15.136706   10.393494   18.859467
 531 Q    -1.3290    0     0.000   16.138261    9.070685   19.256309
 532 Q     0.6645    0     0.000   31.350557   31.841885   13.889487
 533 Q     0.6645    0     0.000   31.426146   31.237173   11.243870
 534 Q    -1.3290    0     0.000   31.558426   30.840331   12.698960
 535 Q     0.6645    0     0.000    7.993542   18.235857   13.511542
 536 Q     0.6645    0     0.000    5.555795   17.725631   12.472192
 537 Q    -1.3290    0     0.000    6.954192   17.290994   13.001316
 538 Q     0.6645    0     0.000    7.558905   15.646932   21.183830
 539 Q     0.6645    0     0.000    7.899055   14.267432   23.772755
 540 Q    -1.3290    0     0.000    8.277000   15.306782   22.563330
 541 Q     0.6645    0     0.000   17.725631    7.899055   13.001316
 542 Q     0.6645    0     0.000   17.876809   10.355699   11.470638
 543 Q    -1.3290    0     0.000   18.387035    8.957302   11.961966
 544 Q     0.6645    0     0.000   34.109557   13.001316   29.026193
 545 Q     0.6645    0     0.000   36.320536   12.434398   30.537974
 546 Q    -1.3290    0     0.000   34.770961   12.396603   30.254515
 547 Q     0.6645    0     0.000   13.927282    4.837699   29.668700
 548 Q     0.6645    0     0.000   13.492645    2.418849   28.100228
 549 Q    -1.3290    0     0.000   13.606028    3.949528   28.345892
 550 Q     0.6645    0     0.000   28.761632   23.281426   34.884344
 551 Q     0.6645    0     0.000   27.287645   25.719173   34.279632
 552 Q    -1.3290    0     0.000   27.476618   24.150700   34.657577
 553 Q     0.6645    0     0.000   11.432843   34.147351   33.920584
 554 Q     0.6645    0     0.000   10.317905   31.558426   32.994618
 555 Q    -1.3290    0     0.000   11.206076   32.937927   32.900132
 556 Q     0.6645    0     0.000   14.531994   12.415501   13.757206
 557 Q     0.6645    0     0.000   12.018658   11.754097   15.268987
 558 Q    -1.3290    0     0.000   13.606028   11.735199   14.909939
 559 Q     0.6645    0     0.000   34.090659   18.292549   13.190288
 560 Q     0.6645    0     0.000   36.528406   19.653152   12.321014
 561 Q    -1.3290    0     0.000   35.470160   18.462624   12.434398
 562 Q     0.6645    0     0.000   31.539529   11.130487   13.681617
 563 Q     0.6645    0     0.000   34.298529   11.489535   12.585576
 564 Q    -1.3290    0     0.000   32.862337   10.752542   12.906829
 565 Q     0.6645    0     0.000   14.739864   30.991509    7.067576
 566 Q     0.6645    0     0.000   15.420165   33.882790    6.840809
 567 Q    -1.3290    0     0.000   15.344576   32.389906    7.521110
 568 Q     0.6645    0     0.000   12.774549   28.988399   17.461069
 569 Q     0.6645    0     0.000   14.097357   27.287645   15.798110
 570 Q    -1.3290    0     0.000   12.887932   27.741180   16.554001
 571 Q     0.6645    0     0.000   20.805885   35.243392    8.465973
 572 Q     0.6645    0     0.000   23.054659   34.525296    6.784117
 573 Q    -1.3290    0     0.000   21.523981   34.884344    7.105370
 574 Q     0.6645    0     0.000   28.780529   28.856118   13.549336
 575 Q     0.6645    0     0.000   25.851454   28.478173   13.095802
 576 Q    -1.3290    0     0.000   27.249851   28.402584   13.927282
 577 Q     0.6645    0     0.000   19.501974    8.428179   35.375673
 578 Q     0.6645    0     0.000   21.448392    6.670733   36.792968
 579 Q    -1.3290    0     0.000   20.087789    7.048678   35.980386
 580 Q     0.6645    0     0.000   29.234063   24.245186   18.632700
 581 Q     0.6645    0     0.000   28.610454   25.492406   15.968186
 582 Q    -1.3290    0     0.000   29.423036   24.566440   17.026432
 583 Q     0.6645    0     0.000   23.243631   10.223418   15.098912
 584 Q     0.6645    0     0.000   23.753858    9.807679   12.264323
 585 Q    -1.3290    0     0.000   24.075111   10.374596   13.757206
 586 Q     0.6645    0     0.000    7.936850   16.005980    9.694295
 587 Q     0.6645    0     0.000    8.730535   13.738309    7.766774
 588 Q    -1.3290    0     0.000    8.560459   15.250090    8.314795
 589 Q     0.6645    0     0.000   20.541323   36.698482   14.475302
 590 Q     0.6645    0     0.000   22.714508   35.678029   16.119364
 591 Q    -1.3290    0     0.000   22.072001   36.566201   14.947734
 592 Q     0.6645    0     0.000   17.517761   35.073317   11.432843
 593 Q     0.6645    0     0.000   17.706734   37.529961   10.185624
 594 Q    -1.3290    0     0.000   18.330343   36.377228   10.960412
 595 Q     0.6645    0     0.000    6.122713   36.717379   20.163378
 596 Q     0.6645    0     0.000    6.708528   34.770961   18.046885
 597 Q    -1.3290    0     0.000    7.067576   35.678029   19.331898
 598 Q     0.6645    0     0.000    3.136945   10.110035   17.650042
 599 Q     0.6645    0     0.000    5.045569    8.768329   19.256309
 600 Q    -1.3290    0     0.000    4.610932    9.845473   18.198063
 601 Q     0.6645    0     0.000   24.169597    4.346370   15.363473
 602 Q     0.6645    0     0.000   21.977515    2.437747   15.287884
 603 Q    -1.3290    0     0.000   23.224734    3.288123   14.683172
 604 Q     0.6645    0     0.000    9.448631    6.765220    9.656501
 605 Q     0.6645    0     0.000   10.506877    8.768329   11.413946
 606 Q    -1.3290    0     0.000    9.845473    8.258103   10.128932
 607 Q     0.6645    0     0.000   14.834350   31.993063   11.678508
 608 Q     0.6645    0     0.000   14.286330   33.429255   14.343021
 609 Q    -1.3290    0     0.000   15.098912   32.559981   13.209186
 610 Q     0.6645    0     0.000   23.602679   15.722521    5.706973
 611 Q     0.6645    0     0.000   22.657816   15.854802    8.560459
 612 Q    -1.3290    0     0.000   22.544433   15.968186    6.878603
 613 Q     0.6645    0     0.000   25.114460    5.253439   28.478173
 614 Q     0.6645    0     0.000   24.150700    7.899055   29.441933
 615 Q    -1.3290    0     0.000   24.339673    6.330583   29.479728
 616 Q     0.6645    0     0.000   31.539529    8.862816   21.826337
 617 Q     0.6645    0     0.000   30.878125    9.618706   24.434159
 618 Q    -1.3290    0     0.000   31.539529    9.864370   23.054659
 619 Q     0.6645    0     0.000   30.141132   36.358331   21.372803
 620 Q     0.6645    0     0.000   32.257625   34.374118   22.185385
 621 Q    -1.3290    0     0.000   31.634015   35.640235   21.429494
 622 Q     0.6645    0     0.000   15.363473   20.182275    0.699199
 623 Q     0.6645    0     0.000   13.379261   22.053104   -0.434637
 624 Q    -1.3290    0     0.000   14.626480   21.599570    0.491329
 625 Q     0.6645    0     0.000   15.287884    5.933740    6.784117
 626 Q     0.6645    0     0.000   17.007535    7.445521    8.598254
 627 Q    -1.3290    0     0.000   16.516206    6.878603    7.199857
 628 Q     0.6645    0     0.000   36.112666   21.523981   24.226289
 629 Q     0.6645    0     0.000   34.638680   23.432604   22.544433
 630 Q    -1.3290    0     0.000   35.130009   21.939720   22.979070

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.091833320613     0.00000000     0.00000000
 H      1   2   0     1.102361102362   104.67924772     0.00000000
 C      1   2   3     1.544474020500   108.46512649   235.22323239
 H      4   1   2     1.120714058090   112.25686347    94.44279667
 H      4   1   2     1.148259552540   108.64907195   203.74758081
 C      4   1   2     1.594584585401   115.11757382   323.82453672
 H      7   4   1     1.105486318323   113.57759060   195.79189717
 H      7   4   1     1.120446339634   111.93466056    77.66905132
 C      7   4   1     1.509768194128   117.91295177   312.85604653
 H     10   7   4     1.066442684817   104.90719225    46.40635301
 H     10   7   4     1.144595998595   110.12932098   290.85655837
 O     10   7   4     1.478140724018   107.67317777   169.35083436
 H     13  10   7     0.954725091322   108.80483950   304.69732962
 O      1   2   3     1.507779824775   106.18958023   115.12570520
 H     15   1   2     0.998048095033   107.21226236   288.04857375
 O      5   4   1     2.695255089968   121.59204517    92.31972896
 H     17   5   4     0.927900856773   110.13736220   197.38680483
 H     17   5   4     0.945832966226    77.38397247   301.70855269
 O      2   1   3     2.744248531019   168.31811115    60.59540919
 H     20   2   1     0.963223753860    67.19599762   354.94147009
 H     20   2   1     0.983107318659   141.83242708   277.71324849
 O     12  10   7     2.306555874025   155.55418683   184.39380683
 H     23  12  10     0.933059483634    79.44310513   131.03127746
 H     23  12  10     0.980866963456    87.26133049    25.18379007
 O     14  13  10     2.709649423819    81.61595012   246.50220552
 H     26  14  13     0.992673158698    87.28308406   135.26106908
 H     26  14  13     0.952155449493    14.40462370   313.06973481
 O     13  10   7     2.670243434595   111.11547000    76.71352380
 H     29  13  10     1.002247474429    95.86130324   260.50859044
 H     29  13  10     0.994585340733     9.70210791    77.36377839
 O     23  12  10     2.594956647037    78.62793416   256.57588033
 H     32  23  12     0.971905345185    96.80867133     3.97416925
 H     32  23  12     0.964313227121    13.00162074   102.58221511
 O     16  15   1     1.940592692968   169.91848419    40.31275807
 H     35  16  15     0.940478601564    84.13488005   353.09778626
 H     35  16  15     0.964053940400    92.25463794   241.21778026
 O     30  29  13     2.887715359934    82.41152703   223.91151804
 H     38  30  29     0.994786409236    42.85153544    46.54037208
 H     38  30  29     0.976831612920    67.91222751   185.01740618
 O     19  17   5     2.271805449417   164.68068145   244.33757598
 H     41  19  17     0.968607247547    91.43222648    80.03181594
 H     41  19  17     0.977445650663   101.57084630   336.44354432
 O     24  23  12     2.258893534454   165.34367847   351.32980814
 H     44  24  23     0.930268778365   109.57654088   205.33243409
 H     44  24  23     0.967780966955    87.95788966   310.32863467
 O     18  17   5     2.796372650417    85.99781013   240.29922480
 H     47  18  17     0.986458311334    98.92377059   228.65306729
 H     47  18  17     1.008414597276    28.25971874   357.20608799
 O     18  17   5     2.319051530260   168.98405337   102.82984748
 H     50  18  17     1.015578652789   109.06249918    94.17752603
 H     50  18  17     1.018626526260   119.57732672   214.87967004
 O     30  29  13     1.960918152295   173.27421942   102.30060943
 H     53  30  29     0.962964173788    97.39987935   162.24513745
 H     53  30  29     0.951630180270    80.89794303    63.64839078
 O     22  20   2     1.839402076763   159.11335822   162.61229144
 H     56  22  20     0.962081077664   105.70440096    36.07025130
 H     56  22  20     1.011434624679    83.57150991   148.92263450
 O     23  12  10     2.960371598296   165.29146710   110.81516526
 H     59  23  24     0.919619486527    34.64145660   132.15954793
 H     59  23  24     1.014445661433   119.94784499    46.71022877
 O     14  13  10     1.889497287640   159.94815865   136.28258115
 H     62  14  13     0.983158176490   111.57825158   130.08648176
 H     62  14  13     1.004489920308    84.50647229    26.79733220
 O     26  14  13     3.154251099707   148.98912328   288.85194874
 H     65  26  14     0.968968523741   107.36308398   294.42460817
 H     65  26  14     0.962133046933    26.84718043    20.29643096
 O     42  41  19     1.799138682815   170.85327718   236.54846352
 H     68  42  41     0.983310734204    93.38314104    57.41712032
 H     68  42  41     0.944722181385   125.66526547   305.09414124
 O     62  14  13     3.061470235034   120.67343076   256.64446546
 H     71  62  14     0.942019108086     2.21944489   289.77025129
 H     71  62  14     1.007372820757   107.42230636   245.99453879
 O     27  26  14     1.930492165226   157.88799823    36.39972468
 H     74  27  26     0.957548954362   132.99568739   290.30988066
 H     74  27  26     0.963379468330   112.38955873    54.41717104
 O     25  23  12     2.410850472344   127.75230933   289.11922222
 H     77  25  23     0.958801335001   128.53297290   111.98972773
 H     77  25  23     0.919891297926   122.87818517   264.92378390
 O     36  35  16     2.047510683733   146.02512827   118.80902956
 H     80  36  35     0.997196068985   106.99543236   221.65659868
 H     80  36  35     0.981121806913   147.47595425    59.69632670
 O     21  20   2     2.043624231604   166.00054031    39.88053234
 H     83  21  20     0.965867485735   146.57462841   258.65323966
 H     83  21  20     0.941381962861   112.35120633    77.82573419
 O     41  19  17     2.770776064571    77.99008252   231.56953972
 H     86  41  19     1.003344407469     7.99814642   352.82425346
 H     86  41  19     1.027910501941    90.41441638   150.15483129
 Q     51  50  18     3.321731476203   132.81200641   142.10375967
 Q     89  51  50     1.556406116667    80.55943666   312.59760881
 Q     89  51  50     0.835044908972    62.73021053   331.77663156
 Q     40  38  30     2.319353358158   125.04308104   187.78697153
 Q     92  40  38     1.663790852241   113.77487279   297.90090911
 Q     92  40  38     0.877439456601   110.52091256   320.14578185
 Q     90  89  51     4.303986524142   165.95166560   124.21505006
 Q     95  90  91     1.574738073459    47.81469648    32.34052431
 Q     95  90  91     0.843623138611    24.67888445    26.62471860
 Q     95  90  91     5.974328414140    98.20837712   217.41148528
 Q     98  95  90     1.390898989862    52.49580341   260.37433394
 Q     98  95  90     0.792969104064    66.59303380   228.30557173
 Q     76  74  27     6.006213449421   133.68456426    65.35371600
 Q    101  76  74     1.499933331852    83.69800111    84.80497045
 Q    101  76  74     0.827405583738    62.25659268   100.79923105
 Q     98  95  90     2.978623843321   122.66470652   158.86525299
 Q    104  98  95     1.514397569993    48.72449734    72.74558262
 Q    105 104  98     0.838749068554    26.47423223   170.08956623
 Q     32  23  12     6.880777572339   127.95753031   150.69507450
 Q    107  32  23     1.542757271900    17.69562806   333.53479956
 Q    108 107  32     0.843386032609    24.43482051    46.36711328
 Q     48  47  18     2.958479339120   128.33569823   228.11661097
 Q    110  48  47     1.539123126978   112.76399401   349.47805533
 Q    111 110  48     0.838868285251    24.98461668   138.03639544
 Q     60  59  23     3.217592267519    87.32686982   148.80515417
 Q    113  60  59     1.583540337345    35.63283690   309.98715235
 Q    114 113  60     0.857321409974    23.18080801   247.40264088
 Q    102 101  76     4.595160497741    80.88732191   288.05121655
 Q    116 102 101     1.631134574460    55.24172949   193.49244032
 Q    117 116 102     0.864985549012    21.28103770   131.32735565
 Q    100  98  95     2.772471821318    83.86906916   333.33520678
 Q    119 100  98     1.498265664026    78.59224256    88.83726941
 Q    120 119 100     0.818107572389    25.27509306   248.18153068
 Q    113  60  59     3.425857556875   131.41837147   307.04038624
 Q    122 113  60     1.574388770285    75.05140314     4.35510328
 Q    123 122 113     0.851469318296    23.04120516   183.16556219
 Q     61  59  23     3.524443218439   118.81936881   215.18711739
 Q    125  61  59     1.554638221581   113.52463756    11.66763398
 Q    126 125  61     0.842674314311    25.01157430   125.41357985
 Q     61  59  23     5.070305710704   122.56306029    48.69911573
 Q    128  61  59     1.538928198455   111.22443820    84.41843568
 Q    129 128  61     0.839642781187    24.00411179    33.88000273
 Q    119 100  98     6.085573103661   126.69966431   225.74979103
 Q    131 119 100     1.563489686567    51.62576639   344.81119353
 Q    132 131 119     0.845340168216    23.03475048   178.33834108
 Q     70  68  42     2.613216408949   151.96103089   341.71583117
 Q    134  70  68     1.513307635611    49.87445379    74.13458765
 Q    135 134  70     0.821766390162    25.67514775    59.70233844
 Q     86  41  19     2.031255769223   107.05628799    48.78138660
 Q    137  86  41     1.439062194625   143.69961296    54.76615491
 Q    137  86  41     0.812773031049   168.18964787    14.73723581
 Q     72  71  73     2.907043171334    85.84116101   106.03546022
 Q    140  72  71     1.623607095328    57.46254407   178.29922888
 Q    141 140  72     0.856212590424    20.50205959   131.99929136
 Q    117 116 102     3.367862823810    93.40735710   297.75484717
 Q    143 117 116     1.485227255338    94.79701069   274.98588433
 Q    144 143 117     0.821096827420    25.62159073   277.69637133
 Q     58  56  22     3.523208764748   116.44029912   116.05781382
 Q    146  58  56     1.645964762685   113.03778595   250.06480738
 Q    146  58  56     0.879715863219   105.03847848   229.74382778
 Q     38  30  29     2.115206845677   109.69186303   291.64456973
 Q    149  38  30     1.546091847207   150.37472703   225.36850255
 Q    150 149  38     0.838212383588    25.95913850   211.86576206
 Q     55  53  30     1.840244548966   128.64363236   260.49246695
 Q    152  55  53     1.566205605915    83.95346589   139.81895627
 Q    153 152  55     0.826438140456    25.30198676    52.64043309
 Q     86  41  19     1.800916433375   136.39048779   244.64664368
 Q    155  86  41     1.693428475017   149.61381679   354.21398801
 Q    156 155  86     0.883742043811    19.38657763   219.77522305
 Q     65  26  14     1.992209828306   127.65515018    77.19668134
 Q    158  65  26     1.525450753056   137.06646927   344.24775872
 Q    158  65  26     0.824257241400   153.93609892    22.24387640
 Q     79  77  25     4.018096564295   142.73483664   128.30432144
 Q    161  79  77     1.610745169169    56.67083432   327.68009559
 Q    161  79  77     0.853522114535    74.05921756   341.41395055
 Q    134  70  68     6.070922499917   151.69884806   313.57554083
 Q    164 134  70     1.553415591527   151.92911931   328.12054702
 Q    164 134  70     0.846167832052   128.91636338   337.65176728
 Q    144 143 117     2.589864861339   145.50966305   117.72916220
 Q    167 144 143     1.662828914832    56.53697260    17.08611363
 Q    167 144 143     0.879261053385    41.06898463   359.77322242
 Q    158  65  26     3.280579217151    97.29431052   264.04270479
 Q    170 158  65     1.611272788823    68.11961470   260.95726888
 Q    171 170 158     0.860813568666    23.53802694    97.32649354
 Q     32  23  12     1.749199817059   138.85397828   167.52838262
 Q    173  32  23     1.514628667364   150.07632094   235.13677032
 Q    174 173  32     0.823164625090    25.87458180   205.96149044
 Q     97  95  90     2.025734434717   116.75756065    22.26367122
 Q    176  97  95     1.513505863880   158.58050678   303.21023272
 Q    176  97  95     0.818107572389   167.79333522   211.33502311
 Q    132 131 119     3.925060509088    91.62475810    83.42189693
 Q    179 132 131     1.589056323734   138.47445119    27.37629828
 Q    180 179 132     0.837973746605    21.79537697   275.20925661
 Q    139 137 138     2.153926646848   107.66027205   121.49430145
 Q    182 139 137     1.521446679973   110.10368869   320.39649735
 Q    182 139 137     0.832646383527   133.11646845   308.90421444
 Q    140  72  71     2.222633573039   104.24846075    49.79206070
 Q    185 140  72     1.485227255338    69.80313278   174.34775160
 Q    186 185 140     0.822556988907    25.85437352    59.35310189
 Q    171 170 158     4.708694086475   115.71368328   107.67490868
 Q    188 171 170     1.543340532741    92.37699478   251.57161862
 Q    188 171 170     0.839642781187    86.57495583   275.73242624
 Q    166 164 134     2.242520902913   100.03354624   312.59124735
 Q    191 166 164     1.615611339401   134.79288020   139.49634185
 Q    191 166 164     0.867006343691   153.99279776   165.68111197
 Q    147 146  58     3.767240369289   119.04881246   236.76977216
 Q    194 147 146     1.494891300396    51.22468632   150.75598059
 Q    195 194 147     0.823953882205    25.69741817    53.28714309
 Q    166 164 134     4.015706662594    89.66276189    63.26813620
 Q    197 166 164     1.628526941748    92.30395152   221.64349104
 Q    197 166 164     0.876869431558    93.79890742   243.65959227
 Q    153 152  55     4.907810102276   105.06059586   168.21772735
 Q    200 153 152     1.578226853149   105.96470420   114.04205587
 Q    201 200 153     0.861452262171    23.85727358   147.33302216
 Q    201 200 153     4.125057575356    94.86919262   270.25094900
 Q    203 201 200     1.557112712683    39.60342752   216.74831573
 Q    204 203 201     0.845044377533    25.62595754    57.57003993
 Q     64  62  14     3.019072705319   129.85868366    83.57192461
 Q    206  64  62     1.443537321998   157.54125557    62.91158320
 Q    207 206  64     0.798811617342    26.75075765   340.61574697
 Q    195 194 147     4.462936253186   100.90201133   136.53863265
 Q    209 195 194     1.533688364695    75.26720359   233.46182630
 Q    209 195 194     0.834625664595    80.13615261   209.53232106
 Q     39  38  30     2.351297514140   143.76221291   189.43435198
 Q    212  39  38     1.606300096495    77.76353007   316.30349005
 Q    212  39  38     0.849352694703    71.21789992   292.52895228
 Q    192 191 166     2.014298885469    91.09692366   311.38357218
 Q    215 192 191     1.504559736268    91.10982510   191.22509875
 Q    216 215 192     0.817373843477    24.07629201   300.37644962
 Q     64  62  14     2.393595621654   152.77072894   171.17746642
 Q    218  64  62     1.527448853481    71.06641762   190.71237171
 Q    218  64  62     0.835703296631    44.42395386   189.60222012
 Q     59  23  24     3.735893467432    90.76209199   300.37602645
 Q    221  59  23     1.566492898165    10.35688815   342.65473809
 Q    221  59  23     0.853814968245    32.05322503    18.93676292
 Q    185 140  72     2.192053831456   116.69155370    22.07659890
 Q    224 185 140     1.466458318535    98.61821316    59.82987451
 Q    224 185 140     0.820121942153    89.44543939    87.89294126
 Q    200 153 152     2.241294268944    43.93343095     2.50619307
 Q    227 200 153     1.610341578672    70.06816714   351.25388924
 Q    227 200 153     0.870229854694    55.99195157   330.58543841
 Q    103 101  76     1.884993368689   115.79959434   352.92154317
 Q    230 103 101     1.406200554686   160.07450418    96.53518794
 Q    230 103 101     0.811233628494   169.14331763   297.07196752
 Q    157 156 155     1.945379140425    97.89675328   162.03378168
 Q    233 157 156     1.574357011608   128.41426354   257.00422243
 Q    233 157 156     0.859825563705   151.10156751   245.31508298
 Q     47  18  17     2.127604286516   154.27947041    23.78920208
 Q    236  47  18     1.557080601639   169.06500193    80.40521074
 Q    236  47  18     0.833846508657   148.62601018   124.04320331
 Q    113  60  59     2.485336999282    93.77645362   116.64422011
 Q    239 113  60     1.607233648229    62.57537508   247.47451637
 Q    240 239 113     0.850529246999    22.75520333   310.50944640
 Q    241 240 239     2.034526972050   133.85040866   211.84349044
 Q    242 241 240     1.563521665984   143.90190648   243.34166132
 Q    243 242 241     0.837615663655    25.44435390   116.78731202
 Q    194 147 146     2.864995636995    62.36413105   336.01920500
 Q    245 194 147     1.588269498542    76.81143799    28.21746435
 Q    245 194 147     0.857496355677    85.10341157    49.53534811
 Q    208 207 206     2.040441128776   136.22452264   197.45993593
 Q    248 208 207     1.587702742959   144.35953336   243.92065691
 Q    248 208 207     0.860755482120   154.79489371   200.94164807
 Q    193 191 166     2.139532659251    91.56927642   156.58908717
 Q    251 193 191     1.627083279983   160.09376451    40.40305874
 Q    252 251 193     0.854809920392    24.46190970   210.37480472
 Q     25  23  12     2.716946815821   157.08202976   132.41362751
 Q    254  25  23     1.564033247728    79.34899429   313.97262222
 Q    254  25  23     0.854458893101    86.18407427   289.74698387
 Q    199 197 166     1.932071427251   103.53140333    48.29804397
 Q    257 199 197     1.536229149574   126.41608866   131.07553251
 Q    258 257 199     0.830782763423    25.32686581   150.55551771
 Q     48  47  18     2.082570527017   157.14629168   334.41721515
 Q    260  48  47     1.586064311433    78.17995772   179.33943927
 Q    261 260  48     0.851821577562    22.47801643    42.20257341
 Q    123 122 113     2.310411218809   126.15863853    47.49706210
 Q    263 123 122     1.457429243566    78.38405040   155.94788729
 Q    263 123 122     0.817679643870    71.06592289   183.14818393
 Q    111 110  48     2.514398536430   133.68375317   346.93865416
 Q    266 111 110     1.505921644708    68.60489613   236.44221021
 Q    267 266 111     0.821340367935    25.16268664   319.18656030
 Q    120 119 100     1.975803633968    95.84757187   100.79946704
 Q    269 120 119     1.613505500455    96.01746442   204.06365149
 Q    270 269 120     0.848056601885    23.81862494    12.45681011
 Q    128  61  59     2.907335549949    90.50140491   220.19230817
 Q    272 128  61     1.540162329107    91.20031597   190.05503592
 Q    273 272 128     0.823711114408    24.21763466   265.98008767
 Q    109 108 107     2.321120419108   130.22497677   205.71134210
 Q    275 109 108     1.527023248022   140.28827157    23.46698263
 Q    275 109 108     0.820792300159   149.37346239    65.75107442
 Q    249 248 208     2.521388506359   138.62909110    71.44254785
 Q    278 249 248     1.636887289950    62.98477154   294.19250081
 Q    279 278 249     0.869482604771    22.19368136    31.94535639
 Q    259 258 257     2.292880284707    88.37856139   133.41115690
 Q    281 259 258     1.560416611037    89.28895874   279.31601085
 Q    281 259 258     0.854341851954   109.84181939   294.46510061
 Q    210 209 195     4.426296420259   112.36970595   227.17933999
 Q    284 210 209     1.533427533338   161.46394513   267.35708105
 Q    285 284 210     0.834565755348    24.27439800   240.44361283
 Q    175 174 173     2.062886327455   122.00583773   225.05021372
 Q    287 175 174     1.611769214249   168.16357386   282.01356452
 Q    288 287 175     0.851116913238    23.87702778   185.28163902
 Q    125  61  59     2.327015255644    52.38205201   243.83542457
 Q    290 125  61     1.528070678994    76.34410280   303.05601857
 Q    290 125  61     0.839404550857    52.61814941   289.33627532
 Q    267 266 111     3.364580211557    84.43672718   161.65608801
 Q    293 267 266     1.582971888569   102.15902196   283.51464048
 Q    294 293 267     0.850058821494    23.42660267    51.73229092
 Q    211 209 195     3.573807493417    84.70235736   267.14615557
 Q    296 211 209     1.538505768595   109.13474254   290.88558741
 Q    297 296 211     0.828854631404    25.19296200   130.85935454
 Q     91  89  51     2.462234757289    90.38456140    84.82235201
 Q    299  91  89     1.575372971712   147.39120901    96.53346304
 Q    300 299  91     0.847643793111    24.45043846   134.78408244
 Q    289 288 287     2.275280202525   108.54150557   115.98648296
 Q    302 289 288     1.617930777258   121.76971782   205.23297059
 Q    302 289 288     0.858545281275   143.61954984   198.39695516
 Q    199 197 166     2.176717712520   106.27473839   145.74870935
 Q    305 199 197     1.481553239003   141.28499599   148.69550632
 Q    306 305 199     0.826377637645    26.42525209   186.47237439
 Q    218  64  62     2.665839455031   172.64925608   117.46840382
 Q    308 218 220     1.520361799047    61.54895012   208.92949794
 Q    308 218 220     0.831203946093    36.34894364   199.46856485
 Q    192 191 166     3.407374355717   131.85368567   103.39158308
 Q    311 192 191     1.464820808154    74.20003847   205.19035298
 Q    312 311 192     0.817496177361    26.49687315    85.89640217
 Q    242 241 240     3.147792877557    93.14627477    85.92189497
 Q    314 242 241     1.478850905264    66.34856505   136.00332167
 Q    314 242 241     0.814186710773    85.16763065   115.37026078
 Q    182 139 137     2.481894437723   105.63231131   197.92538309
 Q    317 182 139     1.437567389725    83.16526661   118.16747258
 Q    317 182 139     0.799812478022   103.36050439    97.30837200
 Q     50  18  17     2.085593440726    76.92215249    15.27180345
 Q    320  50  18     1.530261415576   129.33394743   216.32163648
 Q    320  50  18     0.829337084665   154.66472326   219.81829790
 Q    207 206  64     2.474914139925   107.70003506    73.40542975
 Q    323 207 206     1.468672870315   106.04760172   151.06478770
 Q    324 323 207     0.811048703840    25.86936390   227.18129370
 Q    209 195 194     2.072172772719    29.04675263   122.99657692
 Q    326 209 195     1.481451990447   120.85256074   242.51222213
 Q    326 209 195     0.813080561814   131.06957537   213.81813402
 Q    210 209 195     2.313979256605   143.59711191    54.24657261
 Q    329 210 209     1.461403435058    69.41824156   189.18523784
 Q    329 210 209     0.809011742807    58.61968333   160.59048056
 Q    317 182 139     2.292989315283   110.47726532   243.44691304
 Q    332 317 182     1.519769719398    77.36106293    77.06213023
 Q    333 332 317     0.827768083463    24.14021069   287.05804720
 Q    301 300 299     6.170648264162    88.32377683   203.94852660
 Q    335 301 300     1.479391766910    52.42848914    81.03203892
 Q    335 301 300     0.810123447383    27.66968377    68.25471689
 Q    131 119 100     5.353410128133   136.10146124   162.26356610
 Q    338 131 119     1.508476052180    75.03592187    52.04904796
 Q    339 338 131     0.846699474430    27.20840062   271.79466863
 Q     35  16  15     2.481713117989    99.37977889   131.82357599
 Q    341  35  16     1.610124218810   156.00332830    83.55523522
 Q    341  35  16     0.868734712096   138.41939564    51.97391093
 Q     47  18  17     2.033248632116    88.95897463   105.59589018
 Q    344  47  18     1.521085138972   165.43112089   148.59914136
 Q    344  47  18     0.837854402626   168.57332365   301.26680506
 Q    340 339 338     2.047168776628   105.40349134   256.13575463
 Q    347 340 339     1.515453727436   122.29630436   159.05911258
 Q    348 347 340     0.842970936628    27.11300525   141.93524428
 Q     95  90  91     2.674808404353    97.85926138   325.76454947
 Q    350  95  90     1.687275911047   132.97129662   143.67597462
 Q    350  95  90     0.897162192694   118.20006659   161.74365582
 Q    132 131 119     2.438052501486   173.83150886   349.49681668
 Q    353 132 133     1.691567320564    76.77500737   203.77370259
 Q    354 353 132     0.894594880379    19.09542253     8.90793817
 Q    101  76  74     2.560117184818    79.47371654   232.53647506
 Q    356 101  76     1.576419994798   113.16480966   313.63589636
 Q    357 356 101     0.876698351772    26.52223369   280.20173398
 Q    152  55  53     2.558007036738   134.17782992    11.41904069
 Q    359 152  55     1.411276018361    81.15160943   287.21880712
 Q    360 359 152     0.795612971237    28.34581293   326.91895607
 Q    323 207 206     2.510298786997   134.28587501   256.76167604
 Q    362 323 207     1.636184586164   108.30492157   213.10605534
 Q    362 323 207     0.859360227146   130.66708102   211.87993621
 Q    349 348 347     1.827375166735    85.90508601   261.72983554
 Q    365 349 348     1.501798921294   136.40360012   114.76600800
 Q    365 349 348     0.829698740508   160.18483133   134.57874597
 Q    198 197 166     3.398087697515    92.78933720   305.61051201
 Q    368 198 197     1.441700384962   140.22303261   311.02405003
 Q    368 198 197     0.816639455329   111.97466123   305.59633941
 Q    223 221  59     2.142428528563   116.91367905    97.64123521
 Q    371 223 221     1.561601741802   138.71441863   324.91319534
 Q    371 223 221     0.851821577562   163.74336410   323.34562091
 Q    197 166 164     2.344888057030   153.73628907   131.85839353
 Q    374 197 166     1.540194792875   153.34289033   123.15099937
 Q    374 197 166     0.837317144217   144.52279092    74.67656260
 Q    151 150 149     3.270076451706   110.16951613   112.07037741
 Q    377 151 150     1.587356292708    22.30165226   130.49108438
 Q    377 151 150     0.845399313934    44.89471245   145.62419736
 Q    145 144 143     3.389601746518   113.49786933   216.04255155
 Q    380 145 144     1.563361762357    26.62362258     4.01813091
 Q    380 145 144     0.856679636737    50.69013537   359.93548491
 Q    196 195 194     1.946021582614   102.29708347   161.69120294
 Q    383 196 195     1.611148658566   159.05704450   185.54945678
 Q    384 383 196     0.866602561732    22.12648458   172.74048499
 Q    142 141 140     1.994341996750   118.11176139   169.08186179
 Q    386 142 141     1.612978611142   161.07819900   167.68488906
 Q    386 142 141     0.880795095354   173.49570016   303.74958218
 Q    342 341  35     2.400854014721   149.18673802   151.50981166
 Q    389 342 341     1.559230579485    59.86103514   213.29414362
 Q    389 342 341     0.839583229942    36.95382980   226.07508982
 Q     84  83  21     2.573674416083   117.61627069   255.74442245
 Q    392  84  83     1.535219853962   161.10757167   328.75689514
 Q    393 392  84     0.843445315358    24.99522356   358.17017462
 Q    128  61  59     2.290109167704   116.43247831   275.70236910
 Q    395 128  61     1.587324793481    76.17247532    66.95177917
 Q    396 395 128     0.853287759200    22.93202651    44.73253696
 Q    347 340 339     3.141560121978   118.85080141   343.89088978
 Q    398 347 340     1.507680337472    95.49306839   246.43696295
 Q    398 347 340     0.829819257429   112.76364996   266.26704012
 Q    282 281 259     2.899327508234   137.36221698    48.96416806
 Q    401 282 281     1.641127661092    45.94473706   212.88473802
 Q    402 401 282     0.877553417178    21.38749536   175.26823910
 Q     85  83  21     2.934024539775   141.35051509   187.63344687
 Q    404  85  83     1.530588122259    87.71434156    43.97226046
 Q    405 404  85     0.844097150807    25.10661263   282.18598693
 Q    403 402 401     2.008257951559   115.07525256   130.25820883
 Q    407 403 402     1.470918080656   107.01093199   331.27790340
 Q    408 407 403     0.829156197589    27.98611635   204.98410212
 Q    278 249 248     2.278991004809    65.32696153   143.82054197
 Q    410 278 249     1.467617116281    89.97601745   256.51804975
 Q    410 278 249     0.796303962065   106.87170744   275.45406594
 Q    190 188 171     2.004819193843   111.56428150    30.05654478
 Q    413 190 188     1.539350512392   146.49087675   336.48485244
 Q    414 413 190     0.845872330792    26.74438099   207.29094972
 Q    170 158  65     2.517816514363    97.68241683   161.50367175
 Q    416 170 158     1.570509471477   106.12152549    74.74462389
 Q    416 170 158     0.852173691216   123.51455975    58.11160664
 Q    116 102 101     2.351127389148   116.27955766    57.41966108
 Q    419 116 102     1.417638882085    81.40884429   308.10237433
 Q    419 116 102     0.823225364041    55.05280251   291.14464755
 Q    343 341  35     2.224544897277    83.07518729   268.53969113
 Q    422 343 341     1.617992583419   170.37209898    82.51075133
 Q    423 422 343     0.852408352845    22.50062696   209.91646906
 Q    104  98  95     2.236738697300    54.41520720   231.97733435
 Q    425 104  98     1.584203269786    84.60597664   139.00158386
 Q    425 104  98     0.857204759669    61.04599049   142.15184171
 Q     51  50  18     2.153183689331   157.92330501   241.72204070
 Q    428  51  50     1.607015867999    79.67292803    82.15415680
 Q    428  51  50     0.866371744692    63.65307008    99.11781261
 Q    256 254  25     2.047657197873    85.06216113   182.73706920
 Q    431 256 254     1.492749141685   111.05821270   229.52712125
 Q    431 256 254     0.833606621855   132.85648071   248.17482816
 Q    166 164 134     2.033789566302   146.72646642    27.48914783
 Q    434 166 164     1.610248428038   152.18425093   336.11021797
 Q    435 434 166     0.864060183089    21.69443566   141.30156176
 Q    409 408 407     2.281424993288    92.11159771    90.14520816
 Q    437 409 408     1.492045575711   132.42921365    81.83795575
 Q    438 437 409     0.806597793203    24.57117313   215.32490898
 Q    129 128  61     2.812418887719   123.83172327   167.55598709
 Q    440 129 128     1.565055909544    67.06841656    70.18109329
 Q    441 440 129     0.847643793111    25.08335418    65.10198229
 Q    372 371 223     2.186435455256   121.62824191   344.41057218
 Q    443 372 371     1.526237203059    83.01695813   217.43976518
 Q    444 443 372     0.834086326467    24.80140128   309.41049575
 Q    438 437 409     2.326069646421   176.71522637    81.24233335
 Q    446 438 439     1.581834378182    85.60287930   184.19289717
 Q    446 438 439     0.862148479092    60.33622132   190.43502952
 Q    146  58  56     2.607220742477    93.66137432   329.81088924
 Q    449 146  58     1.499866660740    63.73631912    74.54445590
 Q    449 146  58     0.825590697622    80.91172084    54.77057158
 Q    400 398 347     3.332191471089   115.83533896    57.86952378
 Q    452 400 398     1.631594312322    31.21894046    24.37462547
 Q    453 452 400     0.856095789033    23.80168703   202.62089362
 Q    138 137  86     2.574218327959   131.29073705    12.27201631
 Q    455 138 137     1.678451667460    81.42812989   290.42354244
 Q    456 455 138     0.899333086237    21.12964416   308.21254327
 Q    399 398 347     2.297868577617   112.86587596   350.16286921
 Q    458 399 398     1.442567156149    80.59120062   187.45209748
 Q    458 399 398     0.787591264553    56.91984123   200.63791196
 Q    446 438 439     2.435918717856   145.93272492   354.40730467
 Q    461 446 438     1.618301578817    63.40307554    39.66523733
 Q    461 446 438     0.860000000000    48.65014009    18.90473176
 Q    373 371 223     2.085857137965   109.83214726   255.70811310
 Q    464 373 371     1.631134574460   149.56866360   340.14099236
 Q    464 373 371     0.886453608487   153.13100597    29.45865800
 Q    234 233 157     2.399103999413   154.14270390    32.01108638
 Q    467 234 233     1.535610627731    68.07855013    12.97293037
 Q    467 234 233     0.851234397801    45.00211718   357.10665438
 Q    316 314 242     2.071545316907    95.08528991   259.36172064
 Q    470 316 314     1.551031914565   166.69568040   242.00573791
 Q    471 470 316     0.854458893101    26.36892120   178.13177045
 Q    312 311 192     2.468562334639   131.06699912   214.24068145
 Q    473 312 311     1.599687469476    84.67762974   178.19833147
 Q    474 473 312     0.857554662981    23.86816185   358.71325303
 Q    370 368 198     1.945276329985    86.55351591    46.36649372
 Q    476 370 368     1.440590156845   140.10120666    52.98776438
 Q    476 370 368     0.795550124128   159.23095208    95.97013850
 Q    243 242 241     2.318706535981   131.92282234   351.00286227
 Q    479 243 242     1.600781059358    78.32985553   210.48367717
 Q    479 243 242     0.863365507766    58.47264881   221.00163612
 Q    333 332 317     3.178049716414    92.57032647   181.87222392
 Q    482 333 332     1.459212116178    94.76712365   117.17861842
 Q    483 482 333     0.818290901819    28.13180943   186.45201808
 Q    419 116 102     2.078990139467   153.19393560    59.78902212
 Q    485 419 116     1.574738073459    75.93180398    33.61021800
 Q    486 485 419     0.853287759200    23.04216568    82.00236432
 Q    216 215 192     2.172302925469   116.18046668   117.23494199
 Q    488 216 215     1.532351134695    83.79655087   146.03446985
 Q    488 216 215     0.834865258590    61.12422515   152.92651365
 Q    180 179 132     2.323660904693   154.36584295    68.12549537
 Q    491 180 179     1.616848786993    62.28820807    88.54271508
 Q    492 491 180     0.866083136887    23.75345153    68.72679128
 Q    160 158  65     4.172517225848    98.21795369    89.40635779
 Q    494 160 158     1.508177708362    40.60302873   232.83726674
 Q    495 494 160     0.829517932296    26.17140386   247.02142581
 Q     50  18  17     1.892326610287    85.64025234   293.49592701
 Q    497  50  18     1.489597261007   134.59337145   167.38015365
 Q    497  50  18     0.833126641034   160.76087345   178.86339609
 Q    232 230 231     1.992435695324    88.13155652   240.16988786
 Q    500 232 230     1.506452787179   123.84533430   120.69795839
 Q    501 500 232     0.821340367935    26.04088184   174.77452205
 Q    301 300 299     1.964611920966   112.40769951   233.24467691
 Q    503 301 300     1.467003749143   157.26702123   160.94550344
 Q    504 503 301     0.821705543367    27.08984348   158.53282926
 Q    351 350  95     2.540275575602   149.05860338    42.57756095
 Q    506 351 350     1.520328911782   103.76594818   272.01055328
 Q    506 351 350     0.832706430863    82.39350846   260.03466642
 Q    203 201 200     1.927200041511    50.25205566    44.80885929
 Q    509 203 201     1.651484180972   136.99976350   154.18506437
 Q    509 203 201     0.867409937688   141.86126650   184.36062575
 Q    115 114 113     2.154576524517   120.24089970   180.51875453
 Q    512 115 114     1.586757700470   136.38075230   359.29839273
 Q    513 512 115     0.834386001800    24.61038220   192.75112208
 Q    213 212  39     2.196497211471   151.75726160    58.70668274
 Q    515 213 212     1.487111293750    85.73365295   166.25272619
 Q    516 515 213     0.818352002503    26.16221968   333.79565804
 Q    221  59  23     2.444094924507   118.93159507   139.92051387
 Q    518 221  59     1.486606874732    69.07594126   156.56765554
 Q    518 221  59     0.810493676718    56.37312904   131.28053165
 Q    487 486 485     1.970938862573   138.97124099   132.53172240
 Q    521 487 486     1.597685826438   141.79949810   182.49627809
 Q    522 521 487     0.865852181380    23.03065430   176.05039899
 Q    163 161  79     2.052413213756    99.96036699   175.06132668
 Q    524 163 161     1.615518492621   138.62739427     2.02675434
 Q    525 524 163     0.875728268357    23.97441739   132.97027153
 Q    308 218 220     2.081033397137   142.28697175   162.25244166
 Q    527 308 218     1.499399879952    78.11537179   264.30081771
 Q    527 308 218     0.815230028888    93.29801847   244.05354699
 Q    367 365 349     2.444872184798    96.27735623    60.29947945
 Q    530 367 365     1.595650337637   150.15296079   116.71622083
 Q    530 367 365     0.858428797280   130.47027125   143.51999809
 Q    274 273 272     2.045042786838   116.76516672   214.71122601
 Q    533 274 273     1.436662799685   141.34576837   350.74031998
 Q    534 533 274     0.801186619958    28.86808745   176.78456594
 Q    136 135 134     1.890000000000   125.51304658   145.22943164
 Q    536 136 135     1.428110639972   130.57138765   278.69411657
 Q    536 136 135     0.790822356791   158.99144893   281.09940782
 Q    148 146  58     2.133986879060    82.28252328   339.56075901
 Q    539 148 146     1.562753979358   142.93818743   322.46581442
 Q    539 148 146     0.842436941260   166.12590050   341.37987698
 Q    452 400 398     1.985900299612   131.67106900   352.23144423
 Q    542 452 400     1.533786165018    91.10612620   149.84147573
 Q    543 542 452     0.829517932296    25.22265508   187.61687297
 Q     38  30  29     1.804244994451   156.76013329   118.23682634
 Q    545  38  30     1.448758088847   147.38378838   173.39482841
 Q    545  38  30     0.804611707596   163.13775592   235.29079709
 Q    230 103 101     2.175430991781    65.36359632   125.34100585
 Q    548 230 103     1.542789681065   172.47135240   181.44971111
 Q    549 548 230     0.822556988907    24.09073014   345.19843467
 Q    159 158  65     2.143011899174   146.93364963   309.36785149
 Q    551 159 158     1.541071056116    89.10475324   138.68655312
 Q    551 159 158     0.829698740508    66.25371316   129.17879979
 Q    480 479 243     2.398874736204   149.71768498   292.62241249
 Q    554 480 479     1.570063692976    72.92020270   232.19841605
 Q    554 480 479     0.845931439302    57.16907735   211.92425657
 Q    452 400 398     1.974740489280   131.67251036   166.18375900
 Q    557 452 400     1.591037397423    70.61570604    16.95351098
 Q    557 452 400     0.861278120005    58.29693501    37.95775876
 Q    361 360 359     2.047315315236    81.53422728   222.56615919
 Q    560 361 360     1.547287949930   131.78223176   136.79792350
 Q    560 361 360     0.837257427557   154.58176466   129.07820970
 Q    226 224 185     2.016234113391    92.82858886   102.42189387
 Q    563 226 224     1.582434832781   151.40538137   153.16476269
 Q    563 226 224     0.835523787812   166.17378342   204.46986108
 Q    285 284 210     1.855693940282    91.72382158   185.18560158
 Q    566 285 284     1.576356558650    99.06331322   231.79564872
 Q    566 285 284     0.841189633793   120.69348410   240.85304559
 Q     37  35  16     1.991481860324   154.08242474   265.23345825
 Q    569  37  35     1.440277750991    79.14841157   148.92856853
 Q    570 569  37     0.791959594929    27.03530403    65.38288007
 Q    455 138 137     2.519642831832    62.25027299    81.90666683
 Q    572 455 138     1.533818763740    74.50445534    72.56959055
 Q    572 455 138     0.836002392341    60.09147302    94.38682395
 Q    535 534 533     1.861692778092   108.12855114   107.84148401
 Q    575 535 534     1.581170452545   143.96803043   323.60519385
 Q    576 575 535     0.861858457057    24.03405014   208.67461731
 Q    502 501 500     1.842091202954   104.63221384   104.52033994
 Q    578 502 501     1.577434626221   149.71031204    38.58947976
 Q    578 502 501     0.855219270129   166.47452169   350.17211417
 Q     44  24  23     2.156339490897   115.39325674    88.55143529
 Q    581  44  24     1.591414465185   166.57072702   359.86514117
 Q    582 581  44     0.859418407995    23.43211325   175.29576058
 Q     71  62  14     2.076848574162   136.57227619    97.13355117
 Q    584  71  62     1.539902594322   152.52372236   206.03577181
 Q    584  71  62     0.839106667832   153.13393310   263.84077861
 Q    538 536 136     1.948152971407   109.98294697   102.99464964
 Q    587 538 536     1.629969324865   152.60802935   117.02929903
 Q    588 587 538     0.855686858611    21.95428074   196.81978924
 Q    441 440 129     2.483344518990   149.22274182   223.69387665
 Q    590 441 440     1.539805182483    61.23866777   110.54297386
 Q    591 590 441     0.849058301885    25.07172906   291.45100986
 Q    572 455 138     2.345335796853    95.68030822   267.14163473
 Q    593 572 455     1.461369220971    67.21761631   235.34963008
 Q    594 593 572     0.805667425182    28.91533246   307.78249179
 Q    374 197 166     2.054385552909    78.57179548   286.31253350
 Q    596 374 197     1.552868313799    97.86057826   300.23682402
 Q    597 596 374     0.853756405540    25.45193733   340.60431742
 Q    146  58  56     2.405867826793   110.83095327    63.81212833
 Q    599 146  58     1.498899596371    90.06355334   355.55364298
 Q    600 599 146     0.831504660239    26.74562437   328.24550434
 Q    131 119 100     1.958928278422    93.45679947   143.21184937
 Q    602 131 119     1.538603262703   104.16353505   152.40902676
 Q    602 131 119     0.832586331860    84.00294984   137.33016262
 Q    335 301 300     2.491766441704   168.67437709   353.71462979
 Q    605 335 337     1.517267280343    65.52532324   137.45259762
 Q    606 605 335     0.811048703840    25.07504378    42.58443099
 Q    593 572 455     2.165686957988   123.74610087     8.71443399
 Q    608 593 572     1.627820628939    79.47923839   166.67682985
 Q    609 608 593     0.869770084563    21.16771568   292.83547277
 Q     97  95  90     2.427303030114   129.74280234   288.94657270
 Q    611  97  95     1.592168332809   123.19904483   332.77898535
 Q    611  97  95     0.845517592957   138.28548116   307.01592561
 Q    388 386 387     2.105848997435   105.77010626   187.18641378
 Q    614 388 386     1.574865073586   123.44285215    31.16357552
 Q    615 614 388     0.836241591886    24.03311980   123.40311872
 Q    181 180 179     2.059951455739    97.05119954   234.95005606
 Q    617 181 180     1.478817094843   123.18343220   334.75291497
 Q    618 617 181     0.819939022123    27.25708950   168.14553999
 Q    130 129 128     1.928781999086   134.29134532   124.47895636
 Q    620 130 129     1.594302355264   140.09767152   159.61981165
 Q    621 620 130     0.847230783199    22.81086790   159.25660029
 Q    301 300 299     1.920026041490   104.91518638   106.71361141
 Q    623 301 300     1.562881953316   149.97150320   336.08355789
 Q    623 301 300     0.852467008159   162.62796303   282.12863208
 Q    336 335 301     2.026820169625   104.80110361   190.30840988
 Q    626 336 335     1.545865453395    73.34878282   256.26645100
 Q    627 626 336     0.839761871009    23.88331330   286.64833747
 Q    151 150 149     2.292444110551    97.84860936   262.17808359
 Q    629 151 150     1.555827753963   161.58947356   172.09065241
 Q    630 629 151     0.862902080192    26.12194159   280.02871250

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.063265959848     0.00000000     0.00000000
 H      1   2   0     2.083160584151   104.67924772     0.00000000
 C      1   2   3     2.918632919702   108.46512649   235.22323239
 H      4   1   2     2.117842644225   112.25686347    94.44279667
 H      4   1   2     2.169896084960   108.64907195   203.74758081
 C      4   1   2     3.013328163781   115.11757382   323.82453672
 H      7   4   1     2.089066386428   113.57759060   195.79189717
 H      7   4   1     2.117336729663   111.93466056    77.66905132
 C      7   4   1     2.853048412606   117.91295177   312.85604653
 H     10   7   4     2.015284611828   104.90719225    46.40635301
 H     10   7   4     2.162972971327   110.12932098   290.85655837
 O     10   7   4     2.793281155790   107.67317777   169.35083436
 H     13  10   7     1.804168955782   108.80483950   304.69732962
 O      1   2   3     2.849290939077   106.18958023   115.12570520
 H     15   1   2     1.886037568095   107.21226236   288.04857375
 O      5   4   1     5.093293981097   121.59204517    92.31972896
 H     17   5   4     1.753478498732   110.13736220   197.38680483
 H     17   5   4     1.787365274602    77.38397247   301.70855269
 O      2   1   3     5.185878167042   168.31811115    60.59540919
 H     20   2   1     1.820229100483    67.19599762   354.94147009
 H     20   2   1     1.857803592518   141.83242708   277.71324849
 O     12  10   7     4.358758914495   155.55418683   184.39380683
 H     23  12  10     1.763226890727    79.44310513   131.03127746
 H     23  12  10     1.853569934743    87.26133049    25.18379007
 O     14  13  10     5.120495329955    81.61595012   246.50220552
 H     26  14  13     1.875880410434    87.28308406   135.26106908
 H     26  14  13     1.799313036463    14.40462370   313.06973481
 O     13  10   7     5.046028802287   111.11547000    76.71352380
 H     29  13  10     1.893973245086    95.86130324   260.50859044
 H     29  13  10     1.879493910797     9.70210791    77.36377839
 O     23  12  10     4.903757392298    78.62793416   256.57588033
 H     32  23  12     1.836634930495    96.80867133     3.97416925
 H     32  23  12     1.822287906576    13.00162074   102.58221511
 O     16  15   1     3.667188727198   169.91848419    40.31275807
 H     35  16  15     1.777246991769    84.13488005   353.09778626
 H     35  16  15     1.821797925683    92.25463794   241.21778026
 O     30  29  13     5.456991182994    82.41152703   223.91151804
 H     38  30  29     1.879873875202    42.85153544    46.54037208
 H     38  30  29     1.845944227375    67.91222751   185.01740618
 O     19  17   5     4.293090128948   164.68068145   244.33757598
 H     41  19  17     1.830402429195    91.43222648    80.03181594
 H     41  19  17     1.847104590546   101.57084630   336.44354432
 O     24  23  12     4.268690145804   165.34367847   351.32980814
 H     44  24  23     1.757953222047   109.57654088   205.33243409
 H     44  24  23     1.828840985166    87.95788966   310.32863467
 O     18  17   5     5.284378477676    85.99781013   240.29922480
 H     47  18  17     1.864136050952    98.92377059   228.65306729
 H     47  18  17     1.905627418301    28.25971874   357.20608799
 O     18  17   5     4.382372282642   168.98405337   102.82984748
 H     50  18  17     1.919165521227   109.06249918    94.17752603
 H     50  18  17     1.924925167378   119.57732672   214.87967004
 O     30  29  13     3.705598278872   173.27421942   102.30060943
 H     53  30  29     1.819738565238    97.39987935   162.24513745
 H     53  30  29     1.798320421484    80.89794303    63.64839078
 O     22  20   2     3.475966175248   159.11335822   162.61229144
 H     56  22  20     1.818069755414   105.70440096    36.07025130
 H     56  22  20     1.911334443009    83.57150991   148.92263450
 O     23  12  10     5.594291575419   165.29146710   110.81516526
 H     59  23  24     1.737828976953    34.64145660   132.15954793
 H     59  23  24     1.917024477853   119.94784499    46.71022877
 O     14  13  10     3.570632404427   159.94815865   136.28258115
 H     62  14  13     1.857899699892   111.57825158   130.08648176
 H     62  14  13     1.898210853666    84.50647229    26.79733220
 O     26  14  13     5.960670736065   148.98912328   288.85194874
 H     65  26  14     1.831085142260   107.36308398   294.42460817
 H     65  26  14     1.818167963098    26.84718043    20.29643096
 O     42  41  19     3.399879387463   170.85327718   236.54846352
 H     68  42  41     1.858187992190    93.38314104    57.41712032
 H     68  42  41     1.785266195457   125.66526547   305.09414124
 O     62  14  13     5.785340311366   120.67343076   256.64446546
 H     71  62  14     1.780158127204     2.21944489   289.77025129
 H     71  62  14     1.903658745987   107.42230636   245.99453879
 O     27  26  14     3.648101495958   157.88799823    36.39972468
 H     74  27  26     1.809505283567   132.99568739   290.30988066
 H     74  27  26     1.820523358187   112.38955873    54.41717104
 O     25  23  12     4.555847142564   127.75230933   289.11922222
 H     77  25  23     1.811871939990   128.53297290   111.98972773
 H     77  25  23     1.738342626058   122.87818517   264.92378390
 O     36  35  16     3.869234448533   146.02512827   118.80902956
 H     80  36  35     1.884427472205   106.99543236   221.65659868
 H     80  36  35     1.854051519083   147.47595425    59.69632670
 O     21  20   2     3.861890118377   166.00054031    39.88053234
 H     83  21  20     1.825225029698   146.57462841   258.65323966
 H     83  21  20     1.778954097220   112.35120633    77.82573419
 O     41  19  17     5.236007940463    77.99008252   231.56953972
 H     86  41  19     1.896046148119     7.99814642   352.82425346
 H     86  41  19     1.942469338849    90.41441638   150.15483129
 Q     51  50  18     6.277162780450   132.81200641   142.10375967
 Q     89  51  50     2.941181313661    80.55943666   312.59760881
 Q     89  51  50     1.578006187482    62.73021053   331.77663156
 Q     40  38  30     4.382942654710   125.04308104   187.78697153
 Q     92  40  38     3.144109054858   113.77487279   297.90090911
 Q     92  40  38     1.658120272072   110.52091256   320.14578185
 Q     90  89  51     8.133355814717   165.95166560   124.21505006
 Q     95  90  91     2.975823691495    47.81469648    32.34052431
 Q     95  90  91     1.594216692214    24.67888445    26.62471860
 Q     95  90  91    11.289844536829    98.20837712   217.41148528
 Q     98  95  90     2.628418170787    52.49580341   260.37433394
 Q     98  95  90     1.498494439342    66.59303380   228.30557173
 Q     76  74  27    11.350098521279   133.68456426    65.35371600
 Q    101  76  74     2.834463216340    83.69800111    84.80497045
 Q    101  76  74     1.563569954941    62.25659268   100.79923105
 Q     98  95  90     5.628783319845   122.66470652   158.86525299
 Q    104  98  95     2.861796665162    48.72449734    72.74558262
 Q    105 104  98     1.585006034648    26.47423223   170.08956623
 Q     32  23  12    13.002785200148   127.95753031   150.69507450
 Q    107  32  23     2.915388735006    17.69562806   333.53479956
 Q    108 107  32     1.593768626805    24.43482051    46.36711328
 Q     48  47  18     5.590715723801   128.33569823   228.11661097
 Q    110  48  47     2.908521196374   112.76399401   349.47805533
 Q    111 110  48     1.585231321557    24.98461668   138.03639544
 Q     60  59  23     6.080368196234    87.32686982   148.80515417
 Q    113  60  59     2.992457559600    35.63283690   309.98715235
 Q    114 113  60     1.620102673598    23.18080801   247.40264088
 Q    102 101  76     8.683594882144    80.88732191   288.05121655
 Q    116 102 101     3.082397633300    55.24172949   193.49244032
 Q    117 116 102     1.634585797433    21.28103770   131.32735565
 Q    100  98  95     5.239212456304    83.86906916   333.33520678
 Q    119 100  98     2.831311780867    78.59224256    88.83726941
 Q    120 119 100     1.545999259902    25.27509306   248.18153068
 Q    113  60  59     6.473932556319   131.41837147   307.04038624
 Q    122 113  60     2.975163604160    75.05140314     4.35510328
 Q    123 122 113     1.609043823017    23.04120516   183.16556219
 Q     61  59  23     6.660232457406   118.81936881   215.18711739
 Q    125  61  59     2.937840476114   113.52463756    11.66763398
 Q    126 125  61     1.592423674138    25.01157430   125.41357985
 Q     61  59  23     9.581489208488   122.56306029    48.69911573
 Q    128  61  59     2.908152834849   111.22443820    84.41843568
 Q    129 128  61     1.586694906768    24.00411179    33.88000273
 Q    119 100  98    11.500066533876   126.69966431   225.74979103
 Q    131 119 100     2.954567320821    51.62576639   344.81119353
 Q    132 131 119     1.597461407932    23.03475048   178.33834108
 Q     70  68  42     4.938263341583   151.96103089   341.71583117
 Q    134  70  68     2.859736987678    49.87445379    74.13458765
 Q    135 134  70     1.552913423467    25.67514775    59.70233844
 Q     86  41  19     3.838517111778   107.05628799    48.78138660
 Q    137  86  41     2.719433437522   143.69961296    54.76615491
 Q    137  86  41     1.535918437719   168.18964787    14.73723581
 Q     72  71  73     5.493515453307    85.84116101   106.03546022
 Q    140  72  71     3.068172759262    57.46254407   178.29922888
 Q    141 140  72     1.618007308316    20.50205959   131.99929136
 Q    117 116 102     6.364338393615    93.40735710   297.75484717
 Q    143 117 116     2.806672759225    94.79701069   274.98588433
 Q    144 143 117     1.551648133256    25.62159073   277.69637133
 Q     58  56  22     6.657899678005   116.44029912   116.05781382
 Q    146  58  56     3.110422627559   113.03778595   250.06480738
 Q    146  58  56     1.662422057151   105.03847848   229.74382778
 Q     38  30  29     3.997161654925   109.69186303   291.64456973
 Q    149  38  30     2.921690169110   150.37472703   225.36850255
 Q    150 149  38     1.583991847042    25.95913850   211.86576206
 Q     55  53  30     3.477558216988   128.64363236   260.49246695
 Q    152  55  53     2.959699664592    83.95346589   139.81895627
 Q    153 152  55     1.561741752089    25.30198676    52.64043309
 Q     86  41  19     3.403238849157   136.39048779   244.64664368
 Q    155  86  41     3.200116045167   149.61381679   354.21398801
 Q    156 155  86     1.670030435835    19.38657763   219.77522305
 Q     65  26  14     3.764730976805   127.65515018    77.19668134
 Q    158  65  26     2.882684154060   137.06646927   344.24775872
 Q    158  65  26     1.557620450147   153.93609892    22.24387640
 Q     79  77  25     7.593102086168   142.73483664   128.30432144
 Q    161  79  77     3.043867241265    56.67083432   327.68009559
 Q    161  79  77     1.612923045716    74.05921756   341.41395055
 Q    134  70  68    11.472380905104   151.69884806   313.57554083
 Q    164 134  70     2.935530040150   151.92911931   328.12054702
 Q    164 134  70     1.599025465913   128.91636338   337.65176728
 Q    144 143 117     4.894135311797   145.50966305   117.72916220
 Q    167 144 143     3.142291256597    56.53697260    17.08611363
 Q    167 144 143     1.661562591121    41.06898463   359.77322242
 Q    158  65  26     6.199396281048    97.29431052   264.04270479
 Q    170 158  65     3.044864297914    68.11961470   260.95726888
 Q    171 170 158     1.626701897143    23.53802694    97.32649354
 Q     32  23  12     3.305508607747   138.85397828   167.52838262
 Q    173  32  23     2.862233375904   150.07632094   235.13677032
 Q    174 173  32     1.555555704553    25.87458180   205.96149044
 Q     97  95  90     3.828083301670   116.75756065    22.26367122
 Q    176  97  95     2.860111584818   158.58050678   303.21023272
 Q    176  97  95     1.545999259902   167.79333522   211.33502311
 Q    132 131 119     7.417289421245    91.62475810    83.42189693
 Q    179 132 131     3.002881263234   138.47445119    27.37629828
 Q    180 179 132     1.583540888500    21.79537697   275.20925661
 Q    139 137 138     4.070331475097   107.66027205   121.49430145
 Q    182 139 137     2.875117552512   110.10368869   320.39649735
 Q    182 139 137     1.573473631265   133.11646845   308.90421444
 Q    140  72  71     4.200168749103   104.24846075    49.79206070
 Q    185 140  72     2.806672759225    69.80313278   174.34775160
 Q    186 185 140     1.554407438577    25.85437352    59.35310189
 Q    171 170 158     8.898142271851   115.71368328   107.67490868
 Q    188 171 170     2.916490938260    92.37699478   251.57161862
 Q    188 171 170     1.586694906768    86.57495583   275.73242624
 Q    166 164 134     4.237750356099   100.03354624   312.59124735
 Q    191 166 164     3.053062970325   134.79288020   139.49634185
 Q    191 166 164     1.638404545948   153.99279776   165.68111197
 Q    147 146  58     7.119052578608   119.04881246   236.76977216
 Q    194 147 146     2.824935157730    51.22468632   150.75598059
 Q    195 194 147     1.557047184348    25.69741817    53.28714309
 Q    166 164 134     7.588585826465    89.66276189    63.26813620
 Q    197 166 164     3.077469921617    92.30395152   221.64349104
 Q    197 166 164     1.657043080851    93.79890742   243.65959227
 Q    153 152  55     9.274417010593   105.06059586   168.21772735
 Q    200 153 152     2.982416529652   105.96470420   114.04205587
 Q    201 200 153     1.627908852951    23.85727358   147.33302216
 Q    201 200 153     7.795229104080    94.86919262   270.25094900
 Q    203 201 200     2.942516586619    39.60342752   216.74831573
 Q    204 203 201     1.596902444547    25.62595754    57.57003993
 Q     64  62  14     5.705220591449   129.85868366    83.57192461
 Q    206  64  62     2.727890202670   157.54125557    62.91158320
 Q    207 206  64     1.509535189370    26.75075765   340.61574697
 Q    195 194 147     8.433727271670   100.90201133   136.53863265
 Q    209 195 194     2.898250984055    75.26720359   233.46182630
 Q    209 195 194     1.577213930426    80.13615261   209.53232106
 Q     39  38  30     4.443308361094   143.76221291   189.43435198
 Q    212  39  38     3.035467271267    77.76353007   316.30349005
 Q    212  39  38     1.605043984098    71.21789992   292.52895228
 Q    192 191 166     3.806473245398    91.09692366   311.38357218
 Q    215 192 191     2.843205853672    91.10982510   191.22509875
 Q    216 215 192     1.544612713202    24.07629201   300.37644962
 Q     64  62  14     4.523240200279   152.77072894   171.17746642
 Q    218  64  62     2.886460016651    71.06641762   190.71237171
 Q    218  64  62     1.579250359848    44.42395386   189.60222012
 Q     59  23  24     7.059815518952    90.76209199   300.37602645
 Q    221  59  23     2.960242568264    10.35688815   342.65473809
 Q    221  59  23     1.613476459027    32.05322503    18.93676292
 Q    185 140  72     4.142381412264   116.69155370    22.07659890
 Q    224 185 140     2.771204608841    98.61821316    59.82987451
 Q    224 185 140     1.549805867088    89.44543939    87.89294126
 Q    200 153 152     4.235432353831    43.93343095     2.50619307
 Q    227 200 153     3.043104565757    70.06816714   351.25388924
 Q    227 200 153     1.644496098933    55.99195157   330.58543841
 Q    103 101  76     3.562121231079   115.79959434   352.92154317
 Q    230 103 101     2.657333937725   160.07450418    96.53518794
 Q    230 103 101     1.533009388481   169.14331763   297.07196752
 Q    157 156 155     3.676233802046    97.89675328   162.03378168
 Q    233 157 156     2.975103588958   128.41426354   257.00422243
 Q    233 157 156     1.624834838346   151.10156751   245.31508298
 Q     47  18  17     4.020589422872   154.27947041    23.78920208
 Q    236  47  18     2.942455905539   169.06500193    80.40521074
 Q    236  47  18     1.575741539089   148.62601018   124.04320331
 Q    113  60  59     4.696606279145    93.77645362   116.64422011
 Q    239 113  60     3.037231428376    62.57537508   247.47451637
 Q    240 239 113     1.607267345718    22.75520333   310.50944640
 Q    241 240 239     3.844698789251   133.85040866   211.84349044
 Q    242 241 240     2.954627753161   143.90190648   243.34166132
 Q    243 242 241     1.582864209790    25.44435390   116.78731202
 Q    194 147 146     5.414057128800    62.36413105   336.01920500
 Q    245 194 147     3.001394379105    76.81143799    28.21746435
 Q    245 194 147     1.620433273066    85.10341157    49.53534811
 Q    208 207 206     3.855874925775   136.22452264   197.45993593
 Q    248 208 207     3.000323366268   144.35953336   243.92065691
 Q    248 208 207     1.626592129479   154.79489371   200.94164807
 Q    193 191 166     4.043130780564    91.56927642   156.58908717
 Q    251 193 191     3.074741796250   160.09376451    40.40305874
 Q    252 251 193     1.615356646099    24.46190970   210.37480472
 Q     25  23  12     5.134285402331   157.08202976   132.41362751
 Q    254  25  23     2.955594502554    79.34899429   313.97262222
 Q    254  25  23     1.614693300655    86.18407427   289.74698387
 Q    199 197 166     3.651085868679   103.53140333    48.29804397
 Q    257 199 197     2.903052371641   126.41608866   131.07553251
 Q    258 257 199     1.569951899651    25.32686581   150.55551771
 Q     48  47  18     3.935487950638   157.14629168   334.41721515
 Q    260  48  47     2.997227179394    78.17995772   179.33943927
 Q    261 260  48     1.609709496557    22.47801643    42.20257341
 Q    123 122 113     4.366044460289   126.15863853    47.49706210
 Q    263 123 122     2.754142129907    78.38405040   155.94788729
 Q    263 123 122     1.545190592197    71.06592289   183.14818393
 Q    111 110  48     4.751524625385   133.68375317   346.93865416
 Q    266 111 110     2.845779487642    68.60489613   236.44221021
 Q    267 266 111     1.552108358132    25.16268664   319.18656030
 Q    120 119 100     3.733727762605    95.84757187   100.79946704
 Q    269 120 119     3.049083511436    96.01746442   204.06365149
 Q    270 269 120     1.602594723626    23.81862494    12.45681011
 Q    128  61  59     5.494067968818    90.50140491   220.19230817
 Q    272 128  61     2.910485003794    91.20031597   190.05503592
 Q    273 272 128     1.556588419699    24.21763466   265.98008767
 Q    109 108 107     4.386281915967   130.22497677   205.71134210
 Q    275 109 108     2.885655738893   140.28827157    23.46698263
 Q    275 109 108     1.551072660131   149.37346239    65.75107442
 Q    249 248 208     4.764733754236   138.62909110    71.44254785
 Q    278 249 248     3.093268690102    62.98477154   294.19250081
 Q    279 278 249     1.643084001226    22.19368136    31.94535639
 Q    259 258 257     4.332915795964    88.37856139   133.41115690
 Q    281 259 258     2.948760049681    89.28895874   279.31601085
 Q    281 259 258     1.614472124940   109.84181939   294.46510061
 Q    210 209 195     8.364488021846   112.36970595   227.17933999
 Q    284 210 209     2.897758084224   161.46394513   267.35708105
 Q    285 284 210     1.577100718357    24.27439800   240.44361283
 Q    175 174 173     3.898290204300   122.00583773   225.05021372
 Q    287 175 174     3.045802406016   168.16357386   282.01356452
 Q    288 287 175     1.608377873968    23.87702778   185.28163902
 Q    125  61  59     4.397421542624    52.38205201   243.83542457
 Q    290 125  61     2.887635096573    76.34410280   303.05601857
 Q    290 125  61     1.586244716688    52.61814941   289.33627532
 Q    267 266 111     6.358135155453    84.43672718   161.65608801
 Q    293 267 266     2.991383347092   102.15902196   283.51464048
 Q    294 293 267     1.606378370348    23.42660267    51.73229092
 Q    211 209 195     6.753517417913    84.70235736   267.14615557
 Q    296 211 209     2.907354558103   109.13474254   290.88558741
 Q    297 296 211     1.566308258186    25.19296200   130.85935454
 Q     91  89  51     4.652949368698    90.38456140    84.82235201
 Q    299  91  89     2.977023475317   147.39120901    96.53346304
 Q    300 299  91     1.601814628098    24.45043846   134.78408244
 Q    289 288 287     4.299656460704   108.54150557   115.98648296
 Q    302 289 288     3.057446072661   121.76971782   205.23297059
 Q    302 289 288     1.622415455181   143.61954984   198.39695516
 Q    199 197 166     4.113400347519   106.27473839   145.74870935
 Q    305 199 197     2.799729874539   141.28499599   148.69550632
 Q    306 305 199     1.561627418346    26.42525209   186.47237439
 Q    218  64  62     5.037706487010   172.64925608   117.46840382
 Q    308 218 220     2.873067424674    61.54895012   208.92949794
 Q    308 218 220     1.570747819550    36.34894364   199.46856485
 Q    192 191 166     6.439004368052   131.85368567   103.39158308
 Q    311 192 191     2.768110162680    74.20003847   205.19035298
 Q    312 311 192     1.544843890740    26.49687315    85.89640217
 Q    242 241 240     5.948466464891    93.14627477    85.92189497
 Q    314 242 241     2.794623203850    66.34856505   136.00332167
 Q    314 242 241     1.538589905240    85.16763065   115.37026078
 Q    182 139 137     4.690100780599   105.63231131   197.92538309
 Q    317 182 139     2.716608665636    83.16526661   118.16747258
 Q    317 182 139     1.511426541955   103.36050439    97.30837200
 Q     50  18  17     3.941200429675    76.92215249    15.27180345
 Q    320  50  18     2.891774988745   129.33394743   216.32163648
 Q    320  50  18     1.567219962721   154.66472326   219.81829790
 Q    207 206  64     4.676909929427   107.70003506    73.40542975
 Q    323 207 206     2.775389505216   106.04760172   151.06478770
 Q    324 323 207     1.532659931529    25.86936390   227.18129370
 Q    209 195 194     3.915839042608    29.04675263   122.99657692
 Q    326 209 195     2.799538542498   120.85256074   242.51222213
 Q    326 209 195     1.536499586644   131.06957537   213.81813402
 Q    210 209 195     4.372787074559   143.59711191    54.24657261
 Q    329 210 209     2.761652263432    69.41824156   189.18523784
 Q    329 210 209     1.528810633032    58.61968333   160.59048056
 Q    317 182 139     4.333121833892   110.47726532   243.44691304
 Q    332 317 182     2.871948556289    77.36106293    77.06213023
 Q    333 332 317     1.564254980146    24.14021069   287.05804720
 Q    301 300 299    11.660835288022    88.32377683   203.94852660
 Q    335 301 300     2.795645284237    52.42848914    81.03203892
 Q    335 301 300     1.530911450222    27.66968377    68.25471689
 Q    131 119 100    10.116479024732   136.10146124   162.26356610
 Q    338 131 119     2.850606618199    75.03592187    52.04904796
 Q    339 338 131     1.600030124408    27.20840062   271.79466863
 Q     35  16  15     4.689758135960    99.37977889   131.82357599
 Q    341  35  16     3.042693815146   156.00332830    83.55523522
 Q    341  35  16     1.641670688892   138.41939564    51.97391093
 Q     47  18  17     3.842283076869    88.95897463   105.59589018
 Q    344  47  18     2.874434339034   165.43112089   148.59914136
 Q    344  47  18     1.583315361064   168.57332365   301.26680506
 Q    340 339 338     3.868588337741   105.40349134   256.13575463
 Q    347 340 339     2.863792513484   122.29630436   159.05911258
 Q    348 347 340     1.592984209083    27.11300525   141.93524428
 Q     95  90  91     5.054655344939    97.85926138   325.76454947
 Q    350  95  90     3.188489384242   132.97129662   143.67597462
 Q    350  95  90     1.695390841900   118.20006659   161.74365582
 Q    132 131 119     4.607251527929   173.83150886   349.49681668
 Q    353 132 133     3.196598972957    76.77500737   203.77370259
 Q    354 353 132     1.690539324724    19.09542253     8.90793817
 Q    101  76  74     4.837920350051    79.47371654   232.53647506
 Q    356 101  76     2.979002062206   113.16480966   313.63589636
 Q    357 356 101     1.656719786910    26.52223369   280.20173398
 Q    152  55  53     4.833932748078   134.17782992    11.41904069
 Q    359 152  55     2.666925174073    81.15160943   287.21880712
 Q    360 359 152     1.503490624233    28.34581293   326.91895607
 Q    323 207 206     4.743777221740   134.28587501   256.76167604
 Q    362 323 207     3.091940772393   108.30492157   213.10605534
 Q    362 323 207     1.623955479690   130.66708102   211.87993621
 Q    349 348 347     3.453238609058    85.90508601   261.72983554
 Q    365 349 348     2.837988669464   136.40360012   114.76600800
 Q    365 349 348     1.567903393219   160.18483133   134.57874597
 Q    198 197 166     6.421455127350    92.78933720   305.61051201
 Q    368 198 197     2.724418894747   140.22303261   311.02405003
 Q    368 198 197     1.543224920726   111.97466123   305.59633941
 Q    223 221  59     4.048603180484   116.91367905    97.64123521
 Q    371 223 221     2.950999622261   138.71441863   324.91319534
 Q    371 223 221     1.609709496557   163.74336410   323.34562091
 Q    197 166 164     4.431196242489   153.73628907   131.85839353
 Q    374 197 166     2.910546351426   153.34289033   123.15099937
 Q    374 197 166     1.582300089808   144.52279092    74.67656260
 Q    151 150 149     6.179548930709   110.16951613   112.07037741
 Q    377 151 150     2.999668670175    22.30165226   130.49108438
 Q    377 151 150     1.597573177140    44.89471245   145.62419736
 Q    145 144 143     6.405419003981   113.49786933   216.04255155
 Q    380 145 144     2.954325579099    26.62362258     4.01813091
 Q    380 145 144     1.618889897940    50.69013537   359.93548491
 Q    196 195 194     3.677447841841   102.29708347   161.69120294
 Q    383 196 195     3.044629725725   159.05704450   185.54945678
 Q    384 383 196     1.637641508628    22.12648458   172.74048499
 Q    142 141 140     3.768760191235   118.11176139   169.08186179
 Q    386 142 141     3.048087834930   161.07819900   167.68488906
 Q    386 142 141     1.664461510320   173.49570016   303.74958218
 Q    342 341  35     4.536956575347   149.18673802   151.50981166
 Q    389 342 341     2.946518774861    59.86103514   213.29414362
 Q    389 342 341     1.586582371224    36.95382980   226.07508982
 Q     84  83  21     4.863539804276   117.61627069   255.74442245
 Q    392  84  83     2.901145079347   161.10757167   328.75689514
 Q    393 392  84     1.593880654966    24.99522356   358.17017462
 Q    128  61  59     4.327679143742   116.43247831   275.70236910
 Q    395 128  61     2.999609145262    76.17247532    66.95177917
 Q    396 395 128     1.612480178315    22.93202651    44.73253696
 Q    347 340 339     5.936688263786   118.85080141   343.89088978
 Q    398 347 340     2.849102935320    95.49306839   246.43696295
 Q    398 347 340     1.568131137195   112.76364996   266.26704012
 Q    282 281 259     5.478934963106   137.36221698    48.96416806
 Q    401 282 281     3.101281830266    45.94473706   212.88473802
 Q    402 401 282     1.658335626352    21.38749536   175.26823910
 Q     85  83  21     5.544502850378   141.35051509   187.63344687
 Q    404  85  83     2.892392374902    87.71434156    43.97226046
 Q    405 404  85     1.595112445448    25.10661263   282.18598693
 Q    403 402 401     3.795057534716   115.07525256   130.25820883
 Q    407 403 402     2.779632337872   107.01093199   331.27790340
 Q    408 407 403     1.566878135686    27.98611635   204.98410212
 Q    278 249 248     4.306668860759    65.32696153   143.82054197
 Q    410 278 249     2.773394419226    89.97601745   256.51804975
 Q    410 278 249     1.504796407659   106.87170744   275.45406594
 Q    190 188 171     3.788559224391   111.56428150    30.05654478
 Q    413 190 188     2.908950892531   146.49087675   336.48485244
 Q    414 413 190     1.598467049459    26.74438099   207.29094972
 Q    170 158  65     4.757983667611    97.68241683   161.50367175
 Q    416 170 158     2.967832791822   106.12152549    74.74462389
 Q    416 170 158     1.610374894930   123.51455975    58.11160664
 Q    116 102 101     4.442986871450   116.27955766    57.41966108
 Q    419 116 102     2.678949243939    81.40884429   308.10237433
 Q    419 116 102     1.555670484535    55.05280251   291.14464755
 Q    343 341  35     4.203780628465    83.07518729   268.53969113
 Q    422 343 341     3.057562869378   170.37209898    82.51075133
 Q    423 422 343     1.610818341144    22.50062696   209.91646906
 Q    104  98  95     4.226823571041    54.41520720   231.97733435
 Q    425 104  98     2.993710320358    84.60597664   139.00158386
 Q    425 104  98     1.619882236469    61.04599049   142.15184171
 Q     51  50  18     4.068927488861   157.92330501   241.72204070
 Q    428  51  50     3.036819883384    79.67292803    82.15415680
 Q    428  51  50     1.637205327635    63.65307008    99.11781261
 Q    256 254  25     3.869511320132    85.06216113   182.73706920
 Q    431 256 254     2.820887064430   111.05821270   229.52712125
 Q    431 256 254     1.575288218729   132.85648071   248.17482816
 Q    166 164 134     3.843305294338   146.72646642    27.48914783
 Q    434 166 164     3.042928536570   152.18425093   336.11021797
 Q    435 434 166     1.632837109264    21.69443566   141.30156176
 Q    409 408 407     4.311268432398    92.11159771    90.14520816
 Q    437 409 408     2.819557517423   132.42921365    81.83795575
 Q    438 437 409     1.524248929379    24.57117313   215.32490898
 Q    129 128  61     5.314701471657   123.83172327   167.55598709
 Q    440 129 128     2.957527053314    67.06841656    70.18109329
 Q    441 440 129     1.601814628098    25.08335418    65.10198229
 Q    372 371 223     4.131764219929   121.62824191   344.41057218
 Q    443 372 371     2.884170329183    83.01695813   217.43976518
 Q    444 443 372     1.576194729072    24.80140128   309.41049575
 Q    438 437 409     4.395634600162   176.71522637    81.24233335
 Q    446 438 439     2.989233763987    85.60287930   184.19289717
 Q    446 438 439     1.629224512260    60.33622132   190.43502952
 Q    146  58  56     4.926933173960    93.66137432   329.81088924
 Q    449 146  58     2.834337226198    63.73631912    74.54445590
 Q    449 146  58     1.560140317219    80.91172084    54.77057158
 Q    400 398 347     6.296929306147   115.83533896    57.86952378
 Q    452 400 398     3.083266411951    31.21894046    24.37462547
 Q    453 452 400     1.617786585676    23.80168703   202.62089362
 Q    138 137  86     4.864567648763   131.29073705    12.27201631
 Q    455 138 137     3.171813980523    81.42812989   290.42354244
 Q    456 455 138     1.699493236162    21.12964416   308.21254327
 Q    399 398 347     4.342342303439   112.86587596   350.16286921
 Q    458 399 398     2.726056854911    80.59120062   187.45209748
 Q    458 399 398     1.488331795474    56.91984123   200.63791196
 Q    446 438 439     4.603219261240   145.93272492   354.40730467
 Q    461 446 438     3.058146786056    63.40307554    39.66523733
 Q    461 446 438     1.625164475172    48.65014009    18.90473176
 Q    373 371 223     3.941698745239   109.83214726   255.70811310
 Q    464 373 371     3.082397633300   149.56866360   340.14099236
 Q    464 373 371     1.675154550467   153.13100597    29.45865800
 Q    234 233 157     4.533649525686   154.14270390    32.01108638
 Q    467 234 233     2.901883534750    68.07855013    12.97293037
 Q    467 234 233     1.608599887618    45.00211718   357.10665438
 Q    316 314 242     3.914653322962    95.08528991   259.36172064
 Q    470 316 314     2.931025543500   166.69568040   242.00573791
 Q    471 470 316     1.614693300655    26.36892120   178.13177045
 Q    312 311 192     4.664906756982   131.06699912   214.24068145
 Q    473 312 311     3.022971217176    84.67762974   178.19833147
 Q    474 473 312     1.620543457901    23.86816185   358.71325303
 Q    370 368 198     3.676039518471    86.55351591    46.36649372
 Q    476 370 368     2.722320867661   140.10120666    52.98776438
 Q    476 370 368     1.503371860409   159.23095208    95.97013850
 Q    243 242 241     4.381720337937   131.92282234   351.00286227
 Q    479 243 242     3.025037802555    78.32985553   210.48367717
 Q    479 243 242     1.631524363152    58.47264881   221.00163612
 Q    333 332 317     6.005643604009    92.57032647   181.87222392
 Q    482 333 332     2.757511270876    94.76712365   117.17861842
 Q    483 482 333     1.546345702318    28.13180943   186.45201808
 Q    419 116 102     3.928721998715   153.19393560    59.78902212
 Q    485 419 116     2.975823691495    75.93180398    33.61021800
 Q    486 485 419     1.612480178315    23.04216568    82.00236432
 Q    216 215 192     4.105057609052   116.18046668   117.23494199
 Q    488 216 215     2.895723985576    83.79655087   146.03446985
 Q    488 216 215     1.577666697460    61.12422515   152.92651365
 Q    180 179 132     4.391082737970   154.36584295    68.12549537
 Q    491 180 179     3.055401407379    62.28820807    88.54271508
 Q    492 491 180     1.636659937924    23.75345153    68.72679128
 Q    160 158  65     7.884914845922    98.21795369    89.40635779
 Q    494 160 158     2.850042830089    40.60302873   232.83726674
 Q    495 494 160     1.567561715215    26.17140386   247.02142581
 Q     50  18  17     3.575979049374    85.64025234   293.49592701
 Q    497  50  18     2.814930873143   134.59337145   167.38015365
 Q    497  50  18     1.574381186427   160.76087345   178.86339609
 Q    232 230 231     3.765157803611    88.13155652   240.16988786
 Q    500 232 230     2.846783201451   123.84533430   120.69795839
 Q    501 500 232     1.552108358132    26.04088184   174.77452205
 Q    301 300 299     3.712578490062   112.40769951   233.24467691
 Q    503 301 300     2.772235323316   157.26702123   160.94550344
 Q    504 503 301     1.552798439689    27.08984348   158.53282926
 Q    351 350  95     4.800425142577   149.05860338    42.57756095
 Q    506 351 350     2.873005276750   103.76594818   272.01055328
 Q    506 351 350     1.573587104285    82.39350846   260.03466642
 Q    203 201 200     3.641880283737    50.25205566    44.80885929
 Q    509 203 201     3.120852816540   136.99976350   154.18506437
 Q    509 203 201     1.639167228072   141.86126650   184.36062575
 Q    115 114 113     4.071559565913   120.24089970   180.51875453
 Q    512 115 114     2.998537494778   136.38075230   359.29839273
 Q    513 512 115     1.576761033380    24.61038220   192.75112208
 Q    213 212  39     4.150778183602   151.75726160    58.70668274
 Q    515 213 212     2.810233075850    85.73365295   166.25272619
 Q    516 515 213     1.546461165876    26.16221968   333.79565804
 Q    221  59  23     4.618670052625   118.93159507   139.92051387
 Q    518 221  59     2.809279862048    69.07594126   156.56765554
 Q    518 221  59     1.531611082272    56.37312904   131.28053165
 Q    487 486 485     3.724534676965   138.97124099   132.53172240
 Q    521 487 486     3.019188660015   141.79949810   182.49627809
 Q    522 521 487     1.636223495266    23.03065430   176.05039899
 Q    163 161  79     3.878498887640    99.96036699   175.06132668
 Q    524 163 161     3.052887515339   138.62739427     2.02675434
 Q    525 524 163     1.654886594928    23.97441739   132.97027153
 Q    308 218 220     3.932583196133   142.28697175   162.25244166
 Q    527 308 218     2.833455138344    78.11537179   264.30081771
 Q    527 308 218     1.540561490746    93.29801847   244.05354699
 Q    367 365 349     4.620138861710    96.27735623    60.29947945
 Q    530 367 365     3.015342143632   150.15296079   116.71622083
 Q    530 367 365     1.622195332331   130.47027125   143.51999809
 Q    274 273 272     3.864570799276   116.76516672   214.71122601
 Q    533 274 273     2.714899238198   141.34576837   350.74031998
 Q    534 533 274     1.514023293883    28.86808745   176.78456594
 Q    136 135 134     3.571582393111   125.51304658   145.22943164
 Q    536 136 135     2.698737998485   130.57138765   278.69411657
 Q    536 136 135     1.494437674917   158.99144893   281.09940782
 Q    148 146  58     4.032650774805    82.28252328   339.56075901
 Q    539 148 146     2.953177035683   142.93818743   322.46581442
 Q    539 148 146     1.591975104080   166.12590050   341.37987698
 Q    452 400 398     3.752807695539   131.67106900   352.23144423
 Q    542 452 400     2.898435799881    91.10612620   149.84147573
 Q    543 542 452     1.567561715215    25.22265508   187.61687297
 Q     38  30  29     3.409528918010   156.76013329   118.23682634
 Q    545  38  30     2.737756022224   147.38378838   173.39482841
 Q    545  38  30     1.520495771503   163.13775592   235.29079709
 Q    230 103 101     4.110968797710    65.36359632   125.34100585
 Q    548 230 103     2.915449979452   172.47135240   181.44971111
 Q    549 548 230     1.554407438577    24.09073014   345.19843467
 Q    159 158  65     4.049705591173   146.93364963   309.36785149
 Q    551 159 158     2.912202248973    89.10475324   138.68655312
 Q    551 159 158     1.567903393219    66.25371316   129.17879979
 Q    480 479 243     4.533216281009   149.71768498   292.62241249
 Q    554 480 479     2.966990392537    72.92020270   232.19841605
 Q    554 480 479     1.598578748355    57.16907735   211.92425657
 Q    452 400 398     3.731718710304   131.67251036   166.18375900
 Q    557 452 400     3.006624949957    70.61570604    16.95351098
 Q    557 452 400     1.627579771949    58.29693501    37.95775876
 Q    361 360 359     3.868865255579    81.53422728   222.56615919
 Q    560 361 360     2.923950475685   131.78223176   136.79792350
 Q    560 361 360     1.582187241675   154.58176466   129.07820970
 Q    226 224 185     3.810130296178    92.82858886   102.42189387
 Q    563 226 224     2.990368458734   151.40538137   153.16476269
 Q    563 226 224     1.578911137342   166.17378342   204.46986108
 Q    285 284 210     3.506753335511    91.72382158   185.18560158
 Q    566 285 284     2.978882185260    99.06331322   231.79564872
 Q    566 285 284     1.589618034561   120.69348410   240.85304559
 Q     37  35  16     3.763355316685   154.08242474   265.23345825
 Q    569  37  35     2.721730506153    79.14841157   148.92856853
 Q    570 569  37     1.496586743547    27.03530403    65.38288007
 Q    455 138 137     4.761434907459    62.25027299    81.90666683
 Q    572 455 138     2.898497402538    74.50445534    72.56959055
 Q    572 455 138     1.579815568828    60.09147302    94.38682395
 Q    535 534 533     3.518089496093   108.12855114   107.84148401
 Q    575 535 534     2.987979126358   143.96803043   323.60519385
 Q    576 575 535     1.628676450041    24.03405014   208.67461731
 Q    502 501 500     3.481047887288   104.63221384   104.52033994
 Q    578 502 501     2.980919437722   149.71031204    38.58947976
 Q    578 502 501     1.616130204996   166.47452169   350.17211417
 Q     44  24  23     4.074891089554   115.39325674    88.55143529
 Q    581  44  24     3.007337504760   166.57072702   359.86514117
 Q    582 581  44     1.624065425560    23.43211325   175.29576058
 Q     71  62  14     3.924675026792   136.57227619    97.13355117
 Q    584  71  62     2.909994176184   152.52372236   206.03577181
 Q    584  71  62     1.585681799350   153.13393310   263.84077861
 Q    538 536 136     3.681475582943   109.98294697   102.99464964
 Q    587 538 536     3.080195630687   152.60802935   117.02929903
 Q    588 587 538     1.617013819171    21.95428074   196.81978924
 Q    441 440 129     4.692841037066   149.22274182   223.69387665
 Q    590 441 440     2.909810094485    61.23866777   110.54297386
 Q    591 590 441     1.604487662295    25.07172906   291.45100986
 Q    572 455 138     4.432042348134    95.68030822   267.14163473
 Q    593 572 455     2.761587608176    67.21761631   235.34963008
 Q    594 593 572     1.522490788616    28.91533246   307.78249179
 Q    374 197 166     3.882226068482    78.57179548   286.31253350
 Q    596 374 197     2.934495835124    97.86057826   300.23682402
 Q    597 596 374     1.613365791551    25.45193733   340.60431742
 Q    146  58  56     4.546431307052   110.83095327    63.81212833
 Q    599 146  58     2.832509739386    90.06355334   355.55364298
 Q    600 599 146     1.571316086932    26.74562437   328.24550434
 Q    131 119 100     3.701837962211    93.45679947   143.21184937
 Q    602 131 119     2.907538795266   104.16353505   152.40902676
 Q    602 131 119     1.573360150061    84.00294984   137.33016262
 Q    335 301 300     4.708756164515   168.67437709   353.71462979
 Q    605 335 337     2.867219631808    65.52532324   137.45259762
 Q    606 605 335     1.532659931529    25.07504378    42.58443099
 Q    593 572 455     4.092555242403   123.74610087     8.71443399
 Q    608 593 572     3.076135183843    79.47923839   166.67682985
 Q    609 608 593     1.643627259301    21.16771568   292.83547277
 Q     97  95  90     4.586937970952   129.74280234   288.94657270
 Q    611  97  95     3.008762108111   123.19904483   332.77898535
 Q    611  97  95     1.597796692101   138.28548116   307.01592561
 Q    388 386 387     3.979477884546   105.77010626   187.18641378
 Q    614 388 386     2.976063686955   123.44285215    31.16357552
 Q    615 614 388     1.580267590459    24.03311980   123.40311872
 Q    181 180 179     3.892744100519    97.05119954   234.95005606
 Q    617 181 180     2.794559311414   123.18343220   334.75291497
 Q    618 617 181     1.549460198328    27.25708950   168.14553999
 Q    130 129 128     3.644869750311   134.29134532   124.47895636
 Q    620 130 129     3.012794826114   140.09767152   159.61981165
 Q    621 620 130     1.601034152474    22.81086790   159.25660029
 Q    301 300 299     3.628323388413   104.91518638   106.71361141
 Q    623 301 300     2.953418871415   149.97150320   336.08355789
 Q    623 301 300     1.610929183624   162.62796303   282.12863208
 Q    336 335 301     3.830135043300   104.80110361   190.30840988
 Q    626 336 335     2.921262346806    73.34878282   256.26645100
 Q    627 626 336     1.586919953916    23.88331330   286.64833747
 Q    151 150 149     4.332091546262    97.84860936   262.17808359
 Q    629 151 150     2.940088366543   161.58947356   172.09065241
 Q    630 629 151     1.630648611954    26.12194159   280.02871250

---------------------
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  88Q    basis set group =>   4
Atom  89Q    basis set group =>   4
Atom  90Q    basis set group =>   4
Atom  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
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
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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
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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
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Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
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Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
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Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
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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
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Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
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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
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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
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Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
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Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
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Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
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Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
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Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
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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
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Atom 388Q    basis set group =>   4
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Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
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Atom 394Q    basis set group =>   4
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Atom 396Q    basis set group =>   4
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Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
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Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
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Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
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Atom 418Q    basis set group =>   4
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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
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Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
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Atom 431Q    basis set group =>   4
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Atom 433Q    basis set group =>   4
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Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
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Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4

-------------------------
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  88Q    basis set group =>   4
Atom  89Q    basis set group =>   4
Atom  90Q    basis set group =>   4
Atom  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
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
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4

-------------------------------------
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 final021.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    631
Number of basis functions                   ...   2372
Number of shells                            ...    948
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            ...   2108
   # of shells in Aux-J                     ...    740
   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 (  0.3 sec) Dimension = 948
Calculating pre-screening integrals (ORCA)  ... done (  0.4 sec) Dimension = 768
Organizing shell pair data                  ... done (  2.0 sec)
Shell pair information
Total number of shell pairs                 ...    449826
Shell pairs after pre-screening             ...    187358
Total number of primitive shell pairs       ...    632514
Primitive shell pairs kept                  ...    222943
          la=0 lb=0:  49406 shell pairs
          la=1 lb=0:  53538 shell pairs
          la=1 lb=1:  14523 shell pairs
          la=2 lb=0:  28037 shell pairs
          la=2 lb=1:  15912 shell pairs
          la=2 lb=2:   4257 shell pairs
          la=3 lb=0:  11113 shell pairs
          la=3 lb=1:   6446 shell pairs
          la=3 lb=2:   3397 shell pairs
          la=3 lb=3:    729 shell pairs

Calculating one electron integrals          ... done (  1.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3835.427288984107 Eh

SHARK setup successfully completed in   6.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 262.3 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       .... 2108
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final021.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  290
 Basis Dimension        Dim             .... 2192
 Nuclear Repulsion      ENuc            ....   3835.4272889841 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.251e-06
Time for diagonalization                   ...    0.793 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.896 sec
Total time needed                          ...    1.720 sec

Time for model grid setup =    1.724 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 (   1.6 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.5 sec)
  promolecular density results
     # of electrons  =    289.969298023
     EX              =   -250.693643799
     EC              =     -9.868679254
     EX+EC           =   -260.562323053
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   0.9 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   5.5 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                  ...   375696
Total number of batches                      ...     6037
Average number of points per batch           ...       62
Average number of grid points per atom       ...      595
Time for grid setup =    5.924 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                  ...    47910
Total number of batches                      ...      959
Average number of points per batch           ...       49
Average number of grid points per atom       ...       76
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                  ...   104759
Total number of batches                      ...     1806
Average number of points per batch           ...       58
Average number of grid points per atom       ...      166
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                  ...   223928
Total number of batches                      ...     3661
Average number of points per batch           ...       61
Average number of grid points per atom       ...      355
UseSFitting                                  ... on

Time for X-Grid setup             =   10.111 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.187 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2315.9202193278   0.000000000000 0.78670126  0.00115268  0.3965709 0.7000
  1  -2317.2588319646  -1.338612636816 0.58357691  0.00083968  0.1544016 0.7000
                               ***Turning on DIIS***
  2  -2317.6799862146  -0.421154249938 0.24106008  0.00066353  0.0363690 0.0000
  3  -2318.4516660224  -0.771679807802 0.56155258  0.00075186  0.0886505 0.0000
  4  -2318.5937561006  -0.142090078248 0.12507962  0.00018487  0.0170012 0.0000
  5  -2318.5981299744  -0.004373873799 0.03254235  0.00004860  0.0052093 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  -2318.59842671  -0.0002967348  0.000166  0.000166  0.005754  0.000015
               *** Restarting incremental Fock matrix formation ***
  7  -2318.59848585  -0.0000591445  0.000070  0.000185  0.020024  0.000034
  8  -2318.59848711  -0.0000012586  0.000089  0.000098  0.005284  0.000008
  9  -2318.59849341  -0.0000062987  0.000018  0.000042  0.003834  0.000007
 10  -2318.59849342  -0.0000000082  0.000020  0.000014  0.001255  0.000002
 11  -2318.59849357  -0.0000001478  0.000004  0.000009  0.003964  0.000005
 12  -2318.59849362  -0.0000000480  0.000003  0.000003  0.002548  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  13 CYCLES          *
               *****************************************************

Old exchange energy                            =    -50.935542804 Eh
New exchange energy                            =    -50.935512177 Eh
Exchange energy change after final integration =      0.000030627 Eh
Total energy after final integration           =  -2318.598463005 Eh
Final COS-X integration done in                =    62.998 sec

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

Total Energy       :        -2318.59846300 Eh          -63092.27173 eV

Components:
Nuclear Repulsion  :         3835.42728898 Eh          104367.28246 eV
Electronic Energy  :        -6154.02575199 Eh         -167459.55419 eV
One Electron Energy:       -10949.07453582 Eh         -297939.46507 eV
Two Electron Energy:         4795.04878383 Eh          130479.91088 eV
Max COSX asymmetry :            0.00001790 Eh               0.00049 eV

Virial components:
Potential Energy   :        -4449.17139914 Eh         -121068.10875 eV
Kinetic Energy     :         2130.57293614 Eh           57975.83703 eV
Virial Ratio       :            2.08825116


DFT components:
N(Alpha)           :      145.000321329149 electrons
N(Beta)            :      145.000321329149 electrons
N(Total)           :      290.000642658298 electrons
E(X)               :     -202.891158599476 Eh       
E(C)               :      -11.719334404695 Eh       
E(XC)              :     -214.610493004171 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.6610e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.9952e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7510e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.0808e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0340e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final021.orca.gbw) ****
             **** DENSITY final021.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final021.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final021.orca.gbw) ****
             **** DENSITY final021.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.169749      -521.6354 
   1   2.0000     -19.161055      -521.3988 
   2   2.0000     -19.159805      -521.3648 
   3   2.0000     -19.159591      -521.3590 
   4   2.0000     -19.156598      -521.2775 
   5   2.0000     -19.151735      -521.1452 
   6   2.0000     -19.151339      -521.1344 
   7   2.0000     -19.148753      -521.0641 
   8   2.0000     -19.147043      -521.0175 
   9   2.0000     -19.141651      -520.8708 
  10   2.0000     -19.140404      -520.8369 
  11   2.0000     -19.136970      -520.7434 
  12   2.0000     -19.136752      -520.7375 
  13   2.0000     -19.132974      -520.6347 
  14   2.0000     -19.128013      -520.4997 
  15   2.0000     -19.127137      -520.4759 
  16   2.0000     -19.126827      -520.4674 
  17   2.0000     -19.124667      -520.4087 
  18   2.0000     -19.123942      -520.3889 
  19   2.0000     -19.121467      -520.3216 
  20   2.0000     -19.118013      -520.2276 
  21   2.0000     -19.112995      -520.0910 
  22   2.0000     -19.112654      -520.0817 
  23   2.0000     -19.112071      -520.0659 
  24   2.0000     -19.097789      -519.6773 
  25   2.0000     -19.097660      -519.6737 
  26   2.0000     -10.212329      -277.8916 
  27   2.0000     -10.209720      -277.8206 
  28   2.0000     -10.173975      -276.8479 
  29   2.0000     -10.162872      -276.5458 
  30   2.0000      -1.047440       -28.5023 
  31   2.0000      -1.044924       -28.4338 
  32   2.0000      -1.039453       -28.2850 
  33   2.0000      -1.037727       -28.2380 
  34   2.0000      -1.036751       -28.2114 
  35   2.0000      -1.033900       -28.1338 
  36   2.0000      -1.032639       -28.0995 
  37   2.0000      -1.030236       -28.0341 
  38   2.0000      -1.026903       -27.9434 
  39   2.0000      -1.025883       -27.9157 
  40   2.0000      -1.023631       -27.8544 
  41   2.0000      -1.023165       -27.8417 
  42   2.0000      -1.016174       -27.6515 
  43   2.0000      -1.016068       -27.6486 
  44   2.0000      -1.012625       -27.5549 
  45   2.0000      -1.010371       -27.4936 
  46   2.0000      -1.004876       -27.3441 
  47   2.0000      -0.999643       -27.2017 
  48   2.0000      -0.999434       -27.1960 
  49   2.0000      -0.996731       -27.1224 
  50   2.0000      -0.990862       -26.9627 
  51   2.0000      -0.988330       -26.8938 
  52   2.0000      -0.985223       -26.8093 
  53   2.0000      -0.985009       -26.8034 
  54   2.0000      -0.976546       -26.5732 
  55   2.0000      -0.973055       -26.4782 
  56   2.0000      -0.772691       -21.0260 
  57   2.0000      -0.705624       -19.2010 
  58   2.0000      -0.624905       -17.0045 
  59   2.0000      -0.571525       -15.5520 
  60   2.0000      -0.570606       -15.5270 
  61   2.0000      -0.567679       -15.4473 
  62   2.0000      -0.564031       -15.3481 
  63   2.0000      -0.555483       -15.1154 
  64   2.0000      -0.551233       -14.9998 
  65   2.0000      -0.547173       -14.8893 
  66   2.0000      -0.543709       -14.7951 
  67   2.0000      -0.542127       -14.7520 
  68   2.0000      -0.541196       -14.7267 
  69   2.0000      -0.539861       -14.6904 
  70   2.0000      -0.535861       -14.5815 
  71   2.0000      -0.532814       -14.4986 
  72   2.0000      -0.530201       -14.4275 
  73   2.0000      -0.529033       -14.3957 
  74   2.0000      -0.526560       -14.3284 
  75   2.0000      -0.523651       -14.2493 
  76   2.0000      -0.522259       -14.2114 
  77   2.0000      -0.518853       -14.1187 
  78   2.0000      -0.515282       -14.0215 
  79   2.0000      -0.512226       -13.9384 
  80   2.0000      -0.509786       -13.8720 
  81   2.0000      -0.508698       -13.8424 
  82   2.0000      -0.505156       -13.7460 
  83   2.0000      -0.501529       -13.6473 
  84   2.0000      -0.499365       -13.5884 
  85   2.0000      -0.486618       -13.2416 
  86   2.0000      -0.457338       -12.4448 
  87   2.0000      -0.448488       -12.2040 
  88   2.0000      -0.445408       -12.1202 
  89   2.0000      -0.440188       -11.9781 
  90   2.0000      -0.432206       -11.7609 
  91   2.0000      -0.427288       -11.6271 
  92   2.0000      -0.425633       -11.5821 
  93   2.0000      -0.425125       -11.5683 
  94   2.0000      -0.422839       -11.5060 
  95   2.0000      -0.420831       -11.4514 
  96   2.0000      -0.417480       -11.3602 
  97   2.0000      -0.414183       -11.2705 
  98   2.0000      -0.412048       -11.2124 
  99   2.0000      -0.409460       -11.1420 
 100   2.0000      -0.403238       -10.9727 
 101   2.0000      -0.401567       -10.9272 
 102   2.0000      -0.399063       -10.8591 
 103   2.0000      -0.398220       -10.8361 
 104   2.0000      -0.393849       -10.7172 
 105   2.0000      -0.392065       -10.6686 
 106   2.0000      -0.390729       -10.6323 
 107   2.0000      -0.389572       -10.6008 
 108   2.0000      -0.387986       -10.5576 
 109   2.0000      -0.385441       -10.4884 
 110   2.0000      -0.382519       -10.4089 
 111   2.0000      -0.379611       -10.3297 
 112   2.0000      -0.373962       -10.1760 
 113   2.0000      -0.369591       -10.0571 
 114   2.0000      -0.362491        -9.8639 
 115   2.0000      -0.358276        -9.7492 
 116   2.0000      -0.357480        -9.7275 
 117   2.0000      -0.354618        -9.6496 
 118   2.0000      -0.350758        -9.5446 
 119   2.0000      -0.347415        -9.4537 
 120   2.0000      -0.346158        -9.4194 
 121   2.0000      -0.342708        -9.3256 
 122   2.0000      -0.341804        -9.3009 
 123   2.0000      -0.340034        -9.2528 
 124   2.0000      -0.339378        -9.2349 
 125   2.0000      -0.337617        -9.1870 
 126   2.0000      -0.333343        -9.0707 
 127   2.0000      -0.330414        -8.9910 
 128   2.0000      -0.324932        -8.8419 
 129   2.0000      -0.323193        -8.7945 
 130   2.0000      -0.322030        -8.7629 
 131   2.0000      -0.319829        -8.7030 
 132   2.0000      -0.317075        -8.6280 
 133   2.0000      -0.315365        -8.5815 
 134   2.0000      -0.314636        -8.5617 
 135   2.0000      -0.313391        -8.5278 
 136   2.0000      -0.312600        -8.5063 
 137   2.0000      -0.311674        -8.4811 
 138   2.0000      -0.307388        -8.3645 
 139   2.0000      -0.303698        -8.2640 
 140   2.0000      -0.300917        -8.1884 
 141   2.0000      -0.298169        -8.1136 
 142   2.0000      -0.293577        -7.9886 
 143   2.0000      -0.282955        -7.6996 
 144   2.0000      -0.262795        -7.1510 
 145   0.0000      -0.026956        -0.7335 
 146   0.0000      -0.018137        -0.4935 
 147   0.0000      -0.012279        -0.3341 
 148   0.0000       0.002737         0.0745 
 149   0.0000       0.005194         0.1413 
 150   0.0000       0.009809         0.2669 
 151   0.0000       0.014105         0.3838 
 152   0.0000       0.020014         0.5446 
 153   0.0000       0.025715         0.6997 
 154   0.0000       0.031153         0.8477 
 155   0.0000       0.038147         1.0380 
 156   0.0000       0.041396         1.1265 
 157   0.0000       0.046170         1.2563 
 158   0.0000       0.048738         1.3262 
 159   0.0000       0.052312         1.4235 
 160   0.0000       0.053932         1.4676 
 161   0.0000       0.059652         1.6232 
 162   0.0000       0.061773         1.6809 
 163   0.0000       0.066696         1.8149 
 164   0.0000       0.069667         1.8957 
 165   0.0000       0.072914         1.9841 
 166   0.0000       0.075906         2.0655 
 167   0.0000       0.078126         2.1259 
 168   0.0000       0.078441         2.1345 
 169   0.0000       0.082790         2.2528 
 170   0.0000       0.086026         2.3409 
 171   0.0000       0.088304         2.4029 
 172   0.0000       0.091152         2.4804 
 173   0.0000       0.092515         2.5175 
 174   0.0000       0.093463         2.5433 
 175   0.0000       0.094700         2.5769 
 176   0.0000       0.100664         2.7392 
 177   0.0000       0.101400         2.7592 
 178   0.0000       0.102646         2.7931 
 179   0.0000       0.106604         2.9008 
 180   0.0000       0.106979         2.9110 
 181   0.0000       0.109867         2.9896 
 182   0.0000       0.111754         3.0410 
 183   0.0000       0.113531         3.0893 
 184   0.0000       0.115337         3.1385 
 185   0.0000       0.117909         3.2085 
 186   0.0000       0.118334         3.2200 
 187   0.0000       0.120630         3.2825 
 188   0.0000       0.122167         3.3243 
 189   0.0000       0.123646         3.3646 
 190   0.0000       0.125566         3.4168 
 191   0.0000       0.126665         3.4467 
 192   0.0000       0.129658         3.5282 
 193   0.0000       0.129913         3.5351 
 194   0.0000       0.132975         3.6184 
 195   0.0000       0.134987         3.6732 
 196   0.0000       0.137265         3.7352 
 197   0.0000       0.138747         3.7755 
 198   0.0000       0.140862         3.8331 
 199   0.0000       0.142582         3.8799 
 200   0.0000       0.143101         3.8940 
 201   0.0000       0.145291         3.9536 
 202   0.0000       0.147935         4.0255 
 203   0.0000       0.148609         4.0439 
 204   0.0000       0.151309         4.1173 
 205   0.0000       0.152439         4.1481 
 206   0.0000       0.153055         4.1648 
 207   0.0000       0.154291         4.1985 
 208   0.0000       0.156701         4.2640 
 209   0.0000       0.157241         4.2788 
 210   0.0000       0.158960         4.3255 
 211   0.0000       0.161777         4.4022 
 212   0.0000       0.164270         4.4700 
 213   0.0000       0.165744         4.5101 
 214   0.0000       0.167443         4.5564 
 215   0.0000       0.168766         4.5923 
 216   0.0000       0.169866         4.6223 
 217   0.0000       0.170387         4.6365 
 218   0.0000       0.171721         4.6728 
 219   0.0000       0.172676         4.6988 
 220   0.0000       0.176338         4.7984 
 221   0.0000       0.178005         4.8438 
 222   0.0000       0.178083         4.8459 
 223   0.0000       0.179774         4.8919 
 224   0.0000       0.181040         4.9263 
 225   0.0000       0.183430         4.9914 
 226   0.0000       0.184179         5.0118 
 227   0.0000       0.185020         5.0347 
 228   0.0000       0.186847         5.0844 
 229   0.0000       0.187542         5.1033 
 230   0.0000       0.189417         5.1543 
 231   0.0000       0.191275         5.2049 
 232   0.0000       0.193811         5.2739 
 233   0.0000       0.195859         5.3296 
 234   0.0000       0.197266         5.3679 
 235   0.0000       0.198822         5.4102 
 236   0.0000       0.199231         5.4214 
 237   0.0000       0.200798         5.4640 
 238   0.0000       0.201476         5.4824 
 239   0.0000       0.205036         5.5793 
 240   0.0000       0.205817         5.6006 
 241   0.0000       0.210881         5.7384 
 242   0.0000       0.212134         5.7725 
 243   0.0000       0.213088         5.7984 
 244   0.0000       0.213434         5.8078 
 245   0.0000       0.215786         5.8718 
 246   0.0000       0.217481         5.9180 
 247   0.0000       0.219742         5.9795 
 248   0.0000       0.221427         6.0253 
 249   0.0000       0.223839         6.0910 
 250   0.0000       0.226811         6.1718 
 251   0.0000       0.228054         6.2057 
 252   0.0000       0.228296         6.2123 
 253   0.0000       0.229761         6.2521 
 254   0.0000       0.230393         6.2693 
 255   0.0000       0.232039         6.3141 
 256   0.0000       0.235035         6.3956 
 257   0.0000       0.236299         6.4300 
 258   0.0000       0.237353         6.4587 
 259   0.0000       0.238955         6.5023 
 260   0.0000       0.241113         6.5610 
 261   0.0000       0.242271         6.5925 
 262   0.0000       0.243330         6.6213 
 263   0.0000       0.246050         6.6954 
 264   0.0000       0.248238         6.7549 
 265   0.0000       0.249764         6.7964 
 266   0.0000       0.252060         6.8589 
 267   0.0000       0.253420         6.8959 
 268   0.0000       0.254226         6.9178 
 269   0.0000       0.256551         6.9811 
 270   0.0000       0.257163         6.9978 
 271   0.0000       0.262232         7.1357 
 272   0.0000       0.262938         7.1549 
 273   0.0000       0.264363         7.1937 
 274   0.0000       0.268446         7.3048 
 275   0.0000       0.270016         7.3475 
 276   0.0000       0.271396         7.3851 
 277   0.0000       0.272080         7.4037 
 278   0.0000       0.274327         7.4648 
 279   0.0000       0.276175         7.5151 
 280   0.0000       0.277233         7.5439 
 281   0.0000       0.281546         7.6613 
 282   0.0000       0.283220         7.7068 
 283   0.0000       0.287498         7.8232 
 284   0.0000       0.288207         7.8425 
 285   0.0000       0.290985         7.9181 
 286   0.0000       0.291913         7.9433 
 287   0.0000       0.295574         8.0430 
 288   0.0000       0.299930         8.1615 
 289   0.0000       0.301586         8.2066 
 290   0.0000       0.302805         8.2397 
 291   0.0000       0.306834         8.3494 
 292   0.0000       0.307784         8.3752 
 293   0.0000       0.309133         8.4119 
 294   0.0000       0.313983         8.5439 
 295   0.0000       0.316511         8.6127 
 296   0.0000       0.317607         8.6425 
 297   0.0000       0.319070         8.6823 
 298   0.0000       0.320090         8.7101 
 299   0.0000       0.321907         8.7595 
 300   0.0000       0.324201         8.8220 
 301   0.0000       0.328003         8.9254 
 302   0.0000       0.331011         9.0073 
 303   0.0000       0.332884         9.0582 
 304   0.0000       0.334770         9.1096 
 305   0.0000       0.336524         9.1573 
 306   0.0000       0.341387         9.2896 
 307   0.0000       0.345562         9.4032 
 308   0.0000       0.347114         9.4455 
 309   0.0000       0.351271         9.5586 
 310   0.0000       0.352677         9.5968 
 311   0.0000       0.355656         9.6779 
 312   0.0000       0.360014         9.7965 
 313   0.0000       0.363592         9.8938 
 314   0.0000       0.364490         9.9183 
 315   0.0000       0.368441        10.0258 
 316   0.0000       0.370672        10.0865 
 317   0.0000       0.377900        10.2832 
 318   0.0000       0.379790        10.3346 
 319   0.0000       0.383072        10.4239 
 320   0.0000       0.385568        10.4918 
 321   0.0000       0.392088        10.6693 
 322   0.0000       0.393450        10.7063 
 323   0.0000       0.395459        10.7610 
 324   0.0000       0.398070        10.8320 
 325   0.0000       0.399163        10.8618 
 326   0.0000       0.400658        10.9025 
 327   0.0000       0.402685        10.9576 
 328   0.0000       0.409309        11.1379 
 329   0.0000       0.413087        11.2407 
 330   0.0000       0.415230        11.2990 
 331   0.0000       0.418423        11.3859 
 332   0.0000       0.421934        11.4814 
 333   0.0000       0.424184        11.5426 
 334   0.0000       0.425845        11.5878 
 335   0.0000       0.429107        11.6766 
 336   0.0000       0.431237        11.7346 
 337   0.0000       0.433990        11.8095 
 338   0.0000       0.438249        11.9254 
 339   0.0000       0.439729        11.9656 
 340   0.0000       0.442410        12.0386 
 341   0.0000       0.444616        12.0986 
 342   0.0000       0.447825        12.1859 
 343   0.0000       0.450462        12.2577 
 344   0.0000       0.452289        12.3074 
 345   0.0000       0.456051        12.4098 
 346   0.0000       0.456362        12.4183 
 347   0.0000       0.457385        12.4461 
 348   0.0000       0.462834        12.5944 
 349   0.0000       0.464603        12.6425 
 350   0.0000       0.465263        12.6604 
 351   0.0000       0.466403        12.6915 
 352   0.0000       0.468112        12.7380 
 353   0.0000       0.468427        12.7466 
 354   0.0000       0.470222        12.7954 
 355   0.0000       0.471740        12.8367 
 356   0.0000       0.474734        12.9182 
 357   0.0000       0.477136        12.9835 
 358   0.0000       0.478824        13.0295 
 359   0.0000       0.479039        13.0353 
 360   0.0000       0.481527        13.1030 
 361   0.0000       0.482181        13.1208 
 362   0.0000       0.483093        13.1456 
 363   0.0000       0.485642        13.2150 
 364   0.0000       0.488178        13.2840 
 365   0.0000       0.490722        13.3532 
 366   0.0000       0.494286        13.4502 
 367   0.0000       0.497561        13.5393 
 368   0.0000       0.499770        13.5994 
 369   0.0000       0.500645        13.6232 
 370   0.0000       0.500856        13.6290 
 371   0.0000       0.502948        13.6859 
 372   0.0000       0.504464        13.7272 
 373   0.0000       0.506654        13.7867 
 374   0.0000       0.508222        13.8294 
 375   0.0000       0.509572        13.8662 
 376   0.0000       0.511500        13.9186 
 377   0.0000       0.513677        13.9779 
 378   0.0000       0.516744        14.0613 
 379   0.0000       0.518506        14.1093 
 380   0.0000       0.521336        14.1863 
 381   0.0000       0.523835        14.2543 
 382   0.0000       0.525521        14.3001 
 383   0.0000       0.526252        14.3200 
 384   0.0000       0.528288        14.3754 
 385   0.0000       0.528765        14.3884 
 386   0.0000       0.531178        14.4541 
 387   0.0000       0.534195        14.5362 
 388   0.0000       0.536161        14.5897 
 389   0.0000       0.538748        14.6601 
 390   0.0000       0.539903        14.6915 
 391   0.0000       0.542443        14.7606 
 392   0.0000       0.544959        14.8291 
 393   0.0000       0.547412        14.8958 
 394   0.0000       0.549880        14.9630 
 395   0.0000       0.552952        15.0466 
 396   0.0000       0.554751        15.0956 
 397   0.0000       0.556635        15.1468 
 398   0.0000       0.558319        15.1926 
 399   0.0000       0.559113        15.2142 
 400   0.0000       0.560050        15.2397 
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 1227   0.0000       3.338666        90.8497 
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 1287   0.0000       3.549516        96.5872 
 1288   0.0000       3.556380        96.7740 
 1289   0.0000       3.557921        96.8159 
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 1324   0.0000       3.671082        99.8952 
 1325   0.0000       3.673466        99.9601 
 1326   0.0000       3.678225       100.0896 
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 1386   0.0000       3.879681       105.5715 
 1387   0.0000       3.880840       105.6030 
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 1547   0.0000       4.347455       118.3003 
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 1554   0.0000       4.384139       119.2985 
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 1556   0.0000       4.389169       119.4354 
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 1566   0.0000       4.445589       120.9706 
 1567   0.0000       4.455449       121.2389 
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 1569   0.0000       4.470921       121.6599 
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 1573   0.0000       4.503244       122.5395 
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 1576   0.0000       4.520332       123.0045 
 1577   0.0000       4.527057       123.1875 
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 1580   0.0000       4.541413       123.5781 
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 1706   0.0000       5.048927       137.3883 
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 1724   0.0000       5.146467       140.0425 
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 1726   0.0000       5.158382       140.3667 
 1727   0.0000       5.162968       140.4915 
 1728   0.0000       5.169970       140.6820 
 1729   0.0000       5.171049       140.7114 
 1730   0.0000       5.179012       140.9281 
 1731   0.0000       5.186594       141.1344 
 1732   0.0000       5.192300       141.2897 
 1733   0.0000       5.198008       141.4450 
 1734   0.0000       5.205643       141.6527 
 1735   0.0000       5.212602       141.8421 
 1736   0.0000       5.218571       142.0045 
 1737   0.0000       5.219141       142.0201 
 1738   0.0000       5.221198       142.0760 
 1739   0.0000       5.235996       142.4787 
 1740   0.0000       5.240090       142.5901 
 1741   0.0000       5.251548       142.9019 
 1742   0.0000       5.252734       142.9342 
 1743   0.0000       5.255641       143.0133 
 1744   0.0000       5.271182       143.4362 
 1745   0.0000       5.272708       143.4777 
 1746   0.0000       5.285843       143.8351 
 1747   0.0000       5.293853       144.0531 
 1748   0.0000       5.298534       144.1804 
 1749   0.0000       5.312362       144.5567 
 1750   0.0000       5.316702       144.6748 
 1751   0.0000       5.319088       144.7397 
 1752   0.0000       5.323931       144.8715 
 1753   0.0000       5.325292       144.9086 
 1754   0.0000       5.327913       144.9799 
 1755   0.0000       5.332431       145.1028 
 1756   0.0000       5.342351       145.3728 
 1757   0.0000       5.352236       145.6418 
 1758   0.0000       5.361622       145.8972 
 1759   0.0000       5.366731       146.0362 
 1760   0.0000       5.371289       146.1602 
 1761   0.0000       5.386434       146.5723 
 1762   0.0000       5.391767       146.7174 
 1763   0.0000       5.395735       146.8254 
 1764   0.0000       5.405209       147.0832 
 1765   0.0000       5.422754       147.5606 
 1766   0.0000       5.435354       147.9035 
 1767   0.0000       5.441292       148.0651 
 1768   0.0000       5.457898       148.5169 
 1769   0.0000       5.462327       148.6375 
 1770   0.0000       5.470319       148.8550 
 1771   0.0000       5.480742       149.1386 
 1772   0.0000       5.486663       149.2997 
 1773   0.0000       5.496700       149.5728 
 1774   0.0000       5.508352       149.8899 
 1775   0.0000       5.530149       150.4830 
 1776   0.0000       5.537285       150.6772 
 1777   0.0000       5.550885       151.0473 
 1778   0.0000       5.554740       151.1522 
 1779   0.0000       5.563389       151.3875 
 1780   0.0000       5.569752       151.5607 
 1781   0.0000       5.590166       152.1162 
 1782   0.0000       5.595041       152.2488 
 1783   0.0000       5.602417       152.4495 
 1784   0.0000       5.609113       152.6317 
 1785   0.0000       5.631954       153.2532 
 1786   0.0000       5.650035       153.7453 
 1787   0.0000       5.650433       153.7561 
 1788   0.0000       5.657204       153.9404 
 1789   0.0000       5.678399       154.5171 
 1790   0.0000       5.689454       154.8179 
 1791   0.0000       5.694913       154.9665 
 1792   0.0000       5.701383       155.1425 
 1793   0.0000       5.713415       155.4699 
 1794   0.0000       5.729410       155.9052 
 1795   0.0000       5.737870       156.1354 
 1796   0.0000       5.743998       156.3021 
 1797   0.0000       5.756952       156.6546 
 1798   0.0000       5.765408       156.8847 
 1799   0.0000       5.771029       157.0377 
 1800   0.0000       5.777499       157.2137 
 1801   0.0000       5.794479       157.6758 
 1802   0.0000       5.811546       158.1402 
 1803   0.0000       5.821183       158.4024 
 1804   0.0000       5.832108       158.6997 
 1805   0.0000       5.849264       159.1666 
 1806   0.0000       5.864086       159.5699 
 1807   0.0000       5.877001       159.9213 
 1808   0.0000       5.879809       159.9977 
 1809   0.0000       5.886935       160.1917 
 1810   0.0000       5.891578       160.3180 
 1811   0.0000       5.907914       160.7625 
 1812   0.0000       5.921598       161.1349 
 1813   0.0000       5.945428       161.7833 
 1814   0.0000       5.948359       161.8631 
 1815   0.0000       5.959468       162.1654 
 1816   0.0000       5.970716       162.4714 
 1817   0.0000       5.985035       162.8611 
 1818   0.0000       5.988555       162.9569 
 1819   0.0000       5.990444       163.0083 
 1820   0.0000       5.998457       163.2263 
 1821   0.0000       6.003976       163.3765 
 1822   0.0000       6.011536       163.5822 
 1823   0.0000       6.016485       163.7169 
 1824   0.0000       6.025649       163.9662 
 1825   0.0000       6.029481       164.0705 
 1826   0.0000       6.033088       164.1687 
 1827   0.0000       6.036487       164.2612 
 1828   0.0000       6.041176       164.3888 
 1829   0.0000       6.045374       164.5030 
 1830   0.0000       6.047164       164.5517 
 1831   0.0000       6.051396       164.6669 
 1832   0.0000       6.052757       164.7039 
 1833   0.0000       6.059287       164.8816 
 1834   0.0000       6.061466       164.9409 
 1835   0.0000       6.063017       164.9831 
 1836   0.0000       6.068807       165.1406 
 1837   0.0000       6.070303       165.1813 
 1838   0.0000       6.076123       165.3397 
 1839   0.0000       6.078811       165.4129 
 1840   0.0000       6.081952       165.4983 
 1841   0.0000       6.083954       165.5528 
 1842   0.0000       6.086442       165.6205 
 1843   0.0000       6.091620       165.7614 
 1844   0.0000       6.098254       165.9419 
 1845   0.0000       6.101614       166.0333 
 1846   0.0000       6.102200       166.0493 
 1847   0.0000       6.107787       166.2013 
 1848   0.0000       6.110971       166.2880 
 1849   0.0000       6.121804       166.5828 
 1850   0.0000       6.128057       166.7529 
 1851   0.0000       6.134237       166.9211 
 1852   0.0000       6.139676       167.0691 
 1853   0.0000       6.147616       167.2851 
 1854   0.0000       6.148285       167.3033 
 1855   0.0000       6.152979       167.4311 
 1856   0.0000       6.156684       167.5319 
 1857   0.0000       6.159297       167.6030 
 1858   0.0000       6.163962       167.7299 
 1859   0.0000       6.166618       167.8022 
 1860   0.0000       6.170906       167.9189 
 1861   0.0000       6.186438       168.3415 
 1862   0.0000       6.192969       168.5192 
 1863   0.0000       6.204668       168.8376 
 1864   0.0000       6.219591       169.2437 
 1865   0.0000       6.221946       169.3078 
 1866   0.0000       6.226211       169.4238 
 1867   0.0000       6.228188       169.4776 
 1868   0.0000       6.233688       169.6273 
 1869   0.0000       6.248843       170.0397 
 1870   0.0000       6.265502       170.4930 
 1871   0.0000       6.287624       171.0949 
 1872   0.0000       6.306306       171.6033 
 1873   0.0000       6.308663       171.6675 
 1874   0.0000       6.314807       171.8346 
 1875   0.0000       6.330648       172.2657 
 1876   0.0000       6.339704       172.5121 
 1877   0.0000       6.339979       172.5196 
 1878   0.0000       6.345273       172.6637 
 1879   0.0000       6.354924       172.9263 
 1880   0.0000       6.362782       173.1401 
 1881   0.0000       6.371006       173.3639 
 1882   0.0000       6.381227       173.6420 
 1883   0.0000       6.387534       173.8136 
 1884   0.0000       6.391325       173.9168 
 1885   0.0000       6.418435       174.6545 
 1886   0.0000       6.429358       174.9517 
 1887   0.0000       6.431035       174.9974 
 1888   0.0000       6.440202       175.2468 
 1889   0.0000       6.442405       175.3068 
 1890   0.0000       6.451388       175.5512 
 1891   0.0000       6.454524       175.6365 
 1892   0.0000       6.461989       175.8396 
 1893   0.0000       6.466223       175.9549 
 1894   0.0000       6.474300       176.1747 
 1895   0.0000       6.486399       176.5039 
 1896   0.0000       6.488795       176.5691 
 1897   0.0000       6.491505       176.6428 
 1898   0.0000       6.499568       176.8622 
 1899   0.0000       6.504312       176.9913 
 1900   0.0000       6.508446       177.1038 
 1901   0.0000       6.515008       177.2824 
 1902   0.0000       6.527027       177.6094 
 1903   0.0000       6.533021       177.7725 
 1904   0.0000       6.535271       177.8338 
 1905   0.0000       6.536456       177.8660 
 1906   0.0000       6.538575       177.9237 
 1907   0.0000       6.543293       178.0520 
 1908   0.0000       6.552726       178.3087 
 1909   0.0000       6.559733       178.4994 
 1910   0.0000       6.561719       178.5535 
 1911   0.0000       6.566251       178.6768 
 1912   0.0000       6.567737       178.7172 
 1913   0.0000       6.574341       178.8969 
 1914   0.0000       6.577872       178.9930 
 1915   0.0000       6.583226       179.1387 
 1916   0.0000       6.585101       179.1897 
 1917   0.0000       6.587312       179.2499 
 1918   0.0000       6.591221       179.3563 
 1919   0.0000       6.592811       179.3995 
 1920   0.0000       6.594967       179.4582 
 1921   0.0000       6.600313       179.6036 
 1922   0.0000       6.601918       179.6473 
 1923   0.0000       6.607143       179.7895 
 1924   0.0000       6.614283       179.9838 
 1925   0.0000       6.615269       180.0106 
 1926   0.0000       6.616782       180.0518 
 1927   0.0000       6.622571       180.2093 
 1928   0.0000       6.629310       180.3927 
 1929   0.0000       6.630286       180.4193 
 1930   0.0000       6.633225       180.4992 
 1931   0.0000       6.635534       180.5621 
 1932   0.0000       6.637257       180.6090 
 1933   0.0000       6.638166       180.6337 
 1934   0.0000       6.640190       180.6888 
 1935   0.0000       6.642154       180.7422 
 1936   0.0000       6.643726       180.7850 
 1937   0.0000       6.645919       180.8447 
 1938   0.0000       6.649941       180.9541 
 1939   0.0000       6.651926       181.0081 
 1940   0.0000       6.654554       181.0796 
 1941   0.0000       6.656007       181.1192 
 1942   0.0000       6.657715       181.1656 
 1943   0.0000       6.660190       181.2330 
 1944   0.0000       6.663543       181.3242 
 1945   0.0000       6.664991       181.3636 
 1946   0.0000       6.667549       181.4332 
 1947   0.0000       6.667893       181.4426 
 1948   0.0000       6.670875       181.5237 
 1949   0.0000       6.673488       181.5948 
 1950   0.0000       6.675020       181.6365 
 1951   0.0000       6.679651       181.7625 
 1952   0.0000       6.681684       181.8179 
 1953   0.0000       6.683356       181.8634 
 1954   0.0000       6.684226       181.8870 
 1955   0.0000       6.686825       181.9578 
 1956   0.0000       6.689866       182.0405 
 1957   0.0000       6.691620       182.0882 
 1958   0.0000       6.697404       182.2456 
 1959   0.0000       6.699532       182.3035 
 1960   0.0000       6.703212       182.4037 
 1961   0.0000       6.705653       182.4701 
 1962   0.0000       6.708561       182.5492 
 1963   0.0000       6.709887       182.5853 
 1964   0.0000       6.713578       182.6857 
 1965   0.0000       6.714549       182.7122 
 1966   0.0000       6.718884       182.8301 
 1967   0.0000       6.719734       182.8533 
 1968   0.0000       6.721546       182.9026 
 1969   0.0000       6.725035       182.9975 
 1970   0.0000       6.728750       183.0986 
 1971   0.0000       6.730610       183.1492 
 1972   0.0000       6.733710       183.2336 
 1973   0.0000       6.735233       183.2750 
 1974   0.0000       6.736751       183.3163 
 1975   0.0000       6.741618       183.4487 
 1976   0.0000       6.743713       183.5058 
 1977   0.0000       6.744472       183.5264 
 1978   0.0000       6.746765       183.5888 
 1979   0.0000       6.747436       183.6071 
 1980   0.0000       6.754768       183.8066 
 1981   0.0000       6.755331       183.8219 
 1982   0.0000       6.757188       183.8724 
 1983   0.0000       6.762277       184.0109 
 1984   0.0000       6.765164       184.0895 
 1985   0.0000       6.767821       184.1618 
 1986   0.0000       6.770457       184.2335 
 1987   0.0000       6.771539       184.2629 
 1988   0.0000       6.774749       184.3503 
 1989   0.0000       6.775723       184.3768 
 1990   0.0000       6.777174       184.4163 
 1991   0.0000       6.780417       184.5045 
 1992   0.0000       6.780786       184.5146 
 1993   0.0000       6.784384       184.6125 
 1994   0.0000       6.785248       184.6360 
 1995   0.0000       6.789015       184.7385 
 1996   0.0000       6.791272       184.7999 
 1997   0.0000       6.792600       184.8360 
 1998   0.0000       6.796641       184.9460 
 1999   0.0000       6.800907       185.0621 
 2000   0.0000       6.803452       185.1313 
 2001   0.0000       6.806904       185.2253 
 2002   0.0000       6.808227       185.2613 
 2003   0.0000       6.809887       185.3064 
 2004   0.0000       6.812917       185.3889 
 2005   0.0000       6.817175       185.5048 
 2006   0.0000       6.819976       185.5810 
 2007   0.0000       6.822243       185.6427 
 2008   0.0000       6.828617       185.8161 
 2009   0.0000       6.829605       185.8430 
 2010   0.0000       6.832639       185.9256 
 2011   0.0000       6.834123       185.9659 
 2012   0.0000       6.836606       186.0335 
 2013   0.0000       6.840682       186.1444 
 2014   0.0000       6.844717       186.2542 
 2015   0.0000       6.848910       186.3683 
 2016   0.0000       6.850911       186.4228 
 2017   0.0000       6.853184       186.4846 
 2018   0.0000       6.855782       186.5553 
 2019   0.0000       6.857574       186.6041 
 2020   0.0000       6.860208       186.6758 
 2021   0.0000       6.864572       186.7945 
 2022   0.0000       6.866599       186.8497 
 2023   0.0000       6.868445       186.8999 
 2024   0.0000       6.873064       187.0256 
 2025   0.0000       6.876128       187.1090 
 2026   0.0000       6.876927       187.1307 
 2027   0.0000       6.880176       187.2191 
 2028   0.0000       6.885644       187.3679 
 2029   0.0000       6.886816       187.3998 
 2030   0.0000       6.895396       187.6333 
 2031   0.0000       6.905064       187.8963 
 2032   0.0000       6.907861       187.9724 
 2033   0.0000       6.908853       187.9994 
 2034   0.0000       6.915353       188.1763 
 2035   0.0000       6.917189       188.2263 
 2036   0.0000       6.921241       188.3365 
 2037   0.0000       6.926404       188.4770 
 2038   0.0000       6.928150       188.5246 
 2039   0.0000       6.933266       188.6638 
 2040   0.0000       6.935631       188.7281 
 2041   0.0000       6.939111       188.8228 
 2042   0.0000       6.954394       189.2387 
 2043   0.0000       6.958507       189.3506 
 2044   0.0000       6.963036       189.4738 
 2045   0.0000       6.966094       189.5571 
 2046   0.0000       6.967402       189.5926 
 2047   0.0000       6.970123       189.6667 
 2048   0.0000       6.978091       189.8835 
 2049   0.0000       6.982068       189.9917 
 2050   0.0000       6.986141       190.1026 
 2051   0.0000       6.991049       190.2361 
 2052   0.0000       7.006820       190.6653 
 2053   0.0000       7.013376       190.8437 
 2054   0.0000       7.019546       191.0116 
 2055   0.0000       7.024033       191.1336 
 2056   0.0000       7.027295       191.2224 
 2057   0.0000       7.036163       191.4637 
 2058   0.0000       7.042281       191.6302 
 2059   0.0000       7.050701       191.8593 
 2060   0.0000       7.054239       191.9556 
 2061   0.0000       7.064210       192.2269 
 2062   0.0000       7.074088       192.4957 
 2063   0.0000       7.083029       192.7390 
 2064   0.0000       7.087367       192.8571 
 2065   0.0000       7.101309       193.2364 
 2066   0.0000       7.113167       193.5591 
 2067   0.0000       7.124074       193.8559 
 2068   0.0000       7.137981       194.2343 
 2069   0.0000       7.142654       194.3615 
 2070   0.0000       7.146476       194.4655 
 2071   0.0000       7.157797       194.7735 
 2072   0.0000       7.167135       195.0276 
 2073   0.0000       7.172561       195.1753 
 2074   0.0000       7.176066       195.2707 
 2075   0.0000       7.192871       195.7280 
 2076   0.0000       7.195311       195.7944 
 2077   0.0000       7.212171       196.2531 
 2078   0.0000       7.217501       196.3982 
 2079   0.0000       7.223921       196.5729 
 2080   0.0000       7.227423       196.6682 
 2081   0.0000       7.237921       196.9538 
 2082   0.0000       7.242395       197.0756 
 2083   0.0000       7.250547       197.2974 
 2084   0.0000       7.260127       197.5581 
 2085   0.0000       7.264936       197.6890 
 2086   0.0000       7.266448       197.7301 
 2087   0.0000       7.278766       198.0653 
 2088   0.0000       7.283434       198.1923 
 2089   0.0000       7.291539       198.4129 
 2090   0.0000       7.303542       198.7395 
 2091   0.0000       7.312988       198.9965 
 2092   0.0000       7.329107       199.4351 
 2093   0.0000       7.334066       199.5701 
 2094   0.0000       7.341786       199.7801 
 2095   0.0000       7.343842       199.8361 
 2096   0.0000       7.348331       199.9583 
 2097   0.0000       7.350685       200.0223 
 2098   0.0000       7.355930       200.1650 
 2099   0.0000       7.362842       200.3531 
 2100   0.0000       7.371446       200.5872 
 2101   0.0000       7.379714       200.8122 
 2102   0.0000       7.385185       200.9611 
 2103   0.0000       7.388192       201.0429 
 2104   0.0000       7.389754       201.0854 
 2105   0.0000       7.400822       201.3866 
 2106   0.0000       7.406107       201.5304 
 2107   0.0000       7.413768       201.7389 
 2108   0.0000       7.417824       201.8492 
 2109   0.0000       7.421399       201.9465 
 2110   0.0000       7.427182       202.1039 
 2111   0.0000       7.429073       202.1553 
 2112   0.0000       7.441268       202.4872 
 2113   0.0000       7.447145       202.6471 
 2114   0.0000       7.460465       203.0096 
 2115   0.0000       7.466336       203.1693 
 2116   0.0000       7.476454       203.4447 
 2117   0.0000       7.484613       203.6667 
 2118   0.0000       7.488158       203.7631 
 2119   0.0000       7.495021       203.9499 
 2120   0.0000       7.507324       204.2847 
 2121   0.0000       7.530814       204.9239 
 2122   0.0000       7.533298       204.9915 
 2123   0.0000       7.536892       205.0892 
 2124   0.0000       7.555985       205.6088 
 2125   0.0000       7.565161       205.8585 
 2126   0.0000       7.578334       206.2169 
 2127   0.0000       7.586038       206.4266 
 2128   0.0000       7.588798       206.5017 
 2129   0.0000       7.608050       207.0256 
 2130   0.0000       7.623256       207.4393 
 2131   0.0000       7.632522       207.6915 
 2132   0.0000       7.651294       208.2023 
 2133   0.0000       7.684422       209.1038 
 2134   0.0000       7.707120       209.7214 
 2135   0.0000       7.733534       210.4402 
 2136   0.0000       7.877816       214.3663 
 2137   0.0000       7.988467       217.3773 
 2138   0.0000       7.991986       217.4730 
 2139   0.0000       8.050227       219.0578 
 2140   0.0000       8.052569       219.1215 
 2141   0.0000       8.077376       219.7966 
 2142   0.0000       8.078221       219.8196 
 2143   0.0000       8.102262       220.4738 
 2144   0.0000       8.110501       220.6979 
 2145   0.0000       8.158863       222.0140 
 2146   0.0000       8.183928       222.6960 
 2147   0.0000       8.210610       223.4221 
 2148   0.0000       8.227213       223.8738 
 2149   0.0000       8.255159       224.6343 
 2150   0.0000       8.263039       224.8487 
 2151   0.0000       8.291246       225.6163 
 2152   0.0000       8.303221       225.9421 
 2153   0.0000       8.321676       226.4443 
 2154   0.0000       8.348108       227.1636 
 2155   0.0000       8.357158       227.4098 
 2156   0.0000       8.378252       227.9838 
 2157   0.0000       8.385586       228.1834 
 2158   0.0000       8.392586       228.3739 
 2159   0.0000       8.407009       228.7664 
 2160   0.0000       8.426405       229.2941 
 2161   0.0000       8.487936       230.9685 
 2162   0.0000      12.016596       326.9882 
 2163   0.0000      12.682312       345.1033 
 2164   0.0000      12.731610       346.4447 
 2165   0.0000      13.013201       354.1072 
 2166   0.0000      13.099729       356.4618 
 2167   0.0000      13.259183       360.8007 
 2168   0.0000      13.270031       361.0959 
 2169   0.0000      13.322285       362.5178 
 2170   0.0000      13.451704       366.0395 
 2171   0.0000      13.515639       367.7792 
 2172   0.0000      13.629022       370.8645 
 2173   0.0000      13.799252       375.4967 
 2174   0.0000      13.932347       379.1184 
 2175   0.0000      13.999456       380.9446 
 2176   0.0000      14.071602       382.9078 
 2177   0.0000      14.133784       384.5998 
 2178   0.0000      14.166696       385.4954 
 2179   0.0000      14.239586       387.4788 
 2180   0.0000      14.254592       387.8872 
 2181   0.0000      14.350818       390.5056 
 2182   0.0000      14.394985       391.7074 
 2183   0.0000      14.486182       394.1891 
 2184   0.0000      14.641700       398.4209 
 2185   0.0000      14.712408       400.3450 
 2186   0.0000      14.893587       405.2751 
 2187   0.0000      15.481253       421.2663 
 2188   0.0000      15.650701       425.8772 
 2189   0.0000      15.780002       429.3957 
 2190   0.0000      16.127443       438.8500 
 2191   0.0000      16.831818       458.0171 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.175909
   1 H :    0.211299
   2 H :    0.251005
   3 C :   -0.187875
   4 H :    0.112874
   5 H :    0.138595
   6 C :   -0.299576
   7 H :    0.165876
   8 H :    0.169078
   9 C :   -0.024495
  10 H :    0.138805
  11 H :    0.227944
  12 O :   -0.586672
  13 H :    0.256290
  14 O :   -0.576253
  15 H :    0.230231
  16 O :   -0.453882
  17 H :    0.197149
  18 H :    0.235489
  19 O :   -0.532147
  20 H :    0.239119
  21 H :    0.265755
  22 O :   -0.453109
  23 H :    0.226578
  24 H :    0.241731
  25 O :   -0.585814
  26 H :    0.295146
  27 H :    0.254389
  28 O :   -0.690066
  29 H :    0.288047
  30 H :    0.344796
  31 O :   -0.621251
  32 H :    0.300443
  33 H :    0.281309
  34 O :   -0.557820
  35 H :    0.260897
  36 H :    0.330910
  37 O :   -0.563412
  38 H :    0.333791
  39 H :    0.235664
  40 O :   -0.604380
  41 H :    0.295717
  42 H :    0.278116
  43 O :   -0.515064
  44 H :    0.195736
  45 H :    0.299430
  46 O :   -0.672965
  47 H :    0.330300
  48 H :    0.338335
  49 O :   -0.681669
  50 H :    0.326173
  51 H :    0.356821
  52 O :   -0.575945
  53 H :    0.276094
  54 H :    0.335252
  55 O :   -0.638341
  56 H :    0.320269
  57 H :    0.353700
  58 O :   -0.570107
  59 H :    0.251626
  60 H :    0.315603
  61 O :   -0.679292
  62 H :    0.307981
  63 H :    0.394468
  64 O :   -0.573693
  65 H :    0.311410
  66 H :    0.269384
  67 O :   -0.537854
  68 H :    0.355511
  69 H :    0.229352
  70 O :   -0.550008
  71 H :    0.227534
  72 H :    0.325298
  73 O :   -0.508024
  74 H :    0.276861
  75 H :    0.239132
  76 O :   -0.506280
  77 H :    0.240119
  78 H :    0.260109
  79 O :   -0.626790
  80 H :    0.323012
  81 H :    0.294630
  82 O :   -0.398492
  83 H :    0.196539
  84 H :    0.199722
  85 O :   -0.707786
  86 H :    0.338191
  87 H :    0.359336
  88 Q :    0.664500
  89 Q :    0.664500
  90 Q :   -1.329000
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 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
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.635079
   1 H :    0.153596
   2 H :    0.133030
   3 C :   -0.369928
   4 H :    0.168507
   5 H :    0.203339
   6 C :   -0.399884
   7 H :    0.172471
   8 H :    0.188658
   9 C :   -0.601352
  10 H :    0.145348
  11 H :    0.182712
  12 O :    0.310436
  13 H :   -0.085741
  14 O :    0.265882
  15 H :   -0.040284
  16 O :    0.333378
  17 H :   -0.178053
  18 H :   -0.138335
  19 O :    0.270095
  20 H :   -0.119632
  21 H :   -0.123717
  22 O :    0.328830
  23 H :   -0.168414
  24 H :   -0.061347
  25 O :    0.240198
  26 H :   -0.098725
  27 H :   -0.170442
  28 O :    0.201810
  29 H :   -0.092277
  30 H :   -0.124877
  31 O :    0.176974
  32 H :   -0.114632
  33 H :   -0.206797
  34 O :    0.287880
  35 H :   -0.168672
  36 H :   -0.093648
  37 O :    0.139666
  38 H :   -0.069475
  39 H :   -0.104486
  40 O :    0.247663
  41 H :   -0.160758
  42 H :   -0.070339
  43 O :    0.275658
  44 H :   -0.167732
  45 H :   -0.146317
  46 O :    0.124733
  47 H :   -0.076304
  48 H :   -0.091015
  49 O :    0.072529
  50 H :   -0.028516
  51 H :   -0.017471
  52 O :    0.271185
  53 H :   -0.102058
  54 H :   -0.105476
  55 O :    0.214206
  56 H :   -0.111503
  57 H :   -0.017437
  58 O :    0.200795
  59 H :   -0.201098
  60 H :   -0.021115
  61 O :    0.212851
  62 H :   -0.067178
  63 H :   -0.023218
  64 O :    0.197182
  65 H :   -0.084867
  66 H :   -0.129397
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  68 H :   -0.042918
  69 H :   -0.127896
  70 O :    0.199138
  71 H :   -0.178843
  72 H :   -0.028317
  73 O :    0.257089
  74 H :   -0.187450
  75 H :   -0.095111
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  77 H :   -0.143277
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  79 O :    0.176943
  80 H :   -0.099468
  81 H :   -0.075139
  82 O :    0.298016
  83 H :   -0.096176
  84 H :   -0.147229
  85 O :    0.055917
  86 H :   -0.128794
  87 H :   -0.007535
  88 Q :    0.664500
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 518 Q :    0.664500
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 528 Q :   -1.329000
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 530 Q :    0.664500
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 539 Q :    0.664500
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 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
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 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
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 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
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 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
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 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
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 578 Q :    0.664500
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 580 Q :    0.664500
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 585 Q :   -1.329000
 586 Q :    0.664500
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 600 Q :   -1.329000
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 620 Q :    0.664500
 621 Q :   -1.329000
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 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.594754  s :     2.594754
      pz      :     0.835124  p :     2.550593
      px      :     0.929952
      py      :     0.785517
      dz2     :     0.178097  d :     1.032277
      dxz     :     0.224129
      dyz     :     0.204678
      dx2y2   :     0.216032
      dxy     :     0.209341
      f0      :     0.051670  f :     0.457456
      f+1     :     0.044608
      f-1     :     0.083864
      f+2     :     0.071072
      f-2     :     0.073592
      f+3     :     0.058353
      f-3     :     0.074297
  1 H s       :     0.667195  s :     0.667195
      pz      :     0.044792  p :     0.151143
      px      :     0.045231
      py      :     0.061119
      dz2     :     0.004075  d :     0.028066
      dxz     :     0.003203
      dyz     :     0.007402
      dx2y2   :     0.006648
      dxy     :     0.006738
  2 H s       :     0.676179  s :     0.676179
      pz      :     0.071403  p :     0.164321
      px      :     0.057022
      py      :     0.035897
      dz2     :     0.006787  d :     0.026469
      dxz     :     0.007521
      dyz     :     0.005996
      dx2y2   :     0.003879
      dxy     :     0.002285
  3 C s       :     2.595776  s :     2.595776
      pz      :     0.868701  p :     2.616021
      px      :     0.885365
      py      :     0.861955
      dz2     :     0.194261  d :     0.828306
      dxz     :     0.156705
      dyz     :     0.119057
      dx2y2   :     0.170492
      dxy     :     0.187791
      f0      :     0.051080  f :     0.329825
      f+1     :     0.042326
      f-1     :     0.033271
      f+2     :     0.059659
      f-2     :     0.037173
      f+3     :     0.050810
      f-3     :     0.055507
  4 H s       :     0.660058  s :     0.660058
      pz      :     0.066761  p :     0.145637
      px      :     0.035559
      py      :     0.043317
      dz2     :     0.009259  d :     0.025799
      dxz     :     0.006316
      dyz     :     0.007553
      dx2y2   :     0.001415
      dxy     :     0.001255
  5 H s       :     0.641069  s :     0.641069
      pz      :     0.032880  p :     0.131787
      px      :     0.040255
      py      :     0.058652
      dz2     :     0.002263  d :     0.023804
      dxz     :     0.001592
      dyz     :     0.005861
      dx2y2   :     0.006951
      dxy     :     0.007137
  6 C s       :     2.582227  s :     2.582227
      pz      :     0.897777  p :     2.603995
      px      :     0.855948
      py      :     0.850270
      dz2     :     0.247014  d :     0.863412
      dxz     :     0.168142
      dyz     :     0.181331
      dx2y2   :     0.190742
      dxy     :     0.076183
      f0      :     0.069413  f :     0.350250
      f+1     :     0.076052
      f-1     :     0.070874
      f+2     :     0.050157
      f-2     :     0.038841
      f+3     :     0.020949
      f-3     :     0.023963
  7 H s       :     0.650211  s :     0.650211
      pz      :     0.041329  p :     0.149675
      px      :     0.070741
      py      :     0.037605
      dz2     :     0.003122  d :     0.027643
      dxz     :     0.008849
      dyz     :     0.000138
      dx2y2   :     0.007558
      dxy     :     0.007975
  8 H s       :     0.646508  s :     0.646508
      pz      :     0.034388  p :     0.139030
      px      :     0.037718
      py      :     0.066925
      dz2     :     0.002895  d :     0.025804
      dxz     :     0.000414
      dyz     :     0.007628
      dx2y2   :     0.007931
      dxy     :     0.006936
  9 C s       :     2.582592  s :     2.582592
      pz      :     0.870042  p :     2.530418
      px      :     0.879014
      py      :     0.781362
      dz2     :     0.261081  d :     1.021537
      dxz     :     0.185764
      dyz     :     0.235675
      dx2y2   :     0.172254
      dxy     :     0.166764
      f0      :     0.066088  f :     0.466805
      f+1     :     0.074162
      f-1     :     0.109671
      f+2     :     0.067747
      f-2     :     0.066937
      f+3     :     0.042096
      f-3     :     0.040104
 10 H s       :     0.660599  s :     0.660599
      pz      :     0.043955  p :     0.163391
      px      :     0.081438
      py      :     0.037999
      dz2     :     0.003920  d :     0.030662
      dxz     :     0.008908
      dyz     :     0.000801
      dx2y2   :     0.008411
      dxy     :     0.008622
 11 H s       :     0.655412  s :     0.655412
      pz      :     0.032479  p :     0.139120
      px      :     0.041869
      py      :     0.064771
      dz2     :     0.003216  d :     0.022757
      dxz     :     0.001387
      dyz     :     0.005258
      dx2y2   :     0.006427
      dxy     :     0.006470
 12 O s       :     3.108399  s :     3.108399
      pz      :     1.484777  p :     4.172776
      px      :     1.435759
      py      :     1.252240
      dz2     :     0.084209  d :     0.336607
      dxz     :     0.038284
      dyz     :     0.059869
      dx2y2   :     0.087486
      dxy     :     0.066758
      f0      :     0.005838  f :     0.071782
      f+1     :     0.007771
      f-1     :     0.015285
      f+2     :     0.009353
      f-2     :     0.011373
      f+3     :     0.011172
      f-3     :     0.010990
 13 H s       :     0.566724  s :     0.566724
      pz      :     0.104300  p :     0.415696
      px      :     0.125212
      py      :     0.186185
      dz2     :     0.011807  d :     0.103320
      dxz     :     0.008381
      dyz     :     0.026816
      dx2y2   :     0.027898
      dxy     :     0.028418
 14 O s       :     3.161559  s :     3.161559
      pz      :     1.481858  p :     4.229993
      px      :     1.337757
      py      :     1.410379
      dz2     :     0.063092  d :     0.281121
      dxz     :     0.039220
      dyz     :     0.061027
      dx2y2   :     0.060125
      dxy     :     0.057656
      f0      :     0.005554  f :     0.061445
      f+1     :     0.004709
      f-1     :     0.014424
      f+2     :     0.008382
      f-2     :     0.012250
      f+3     :     0.008830
      f-3     :     0.007294
 15 H s       :     0.571411  s :     0.571411
      pz      :     0.085277  p :     0.380520
      px      :     0.209331
      py      :     0.085913
      dz2     :     0.008450  d :     0.088353
      dxz     :     0.025501
      dyz     :     0.002340
      dx2y2   :     0.026983
      dxy     :     0.025080
 16 O s       :     3.150348  s :     3.150348
      pz      :     1.410773  p :     4.402905
      px      :     1.451187
      py      :     1.540946
      dz2     :     0.020238  d :     0.095445
      dxz     :     0.025643
      dyz     :     0.016749
      dx2y2   :     0.020442
      dxy     :     0.012373
      f0      :     0.002536  f :     0.017923
      f+1     :     0.002489
      f-1     :     0.003372
      f+2     :     0.003412
      f-2     :     0.001745
      f+3     :     0.001456
      f-3     :     0.002913
 17 H s       :     0.642810  s :     0.642810
      pz      :     0.175345  p :     0.424680
      px      :     0.111977
      py      :     0.137358
      dz2     :     0.035938  d :     0.110563
      dxz     :     0.028178
      dyz     :     0.027957
      dx2y2   :     0.008508
      dxy     :     0.009980
 18 H s       :     0.627502  s :     0.627502
      pz      :     0.098119  p :     0.406493
      px      :     0.186956
      py      :     0.121418
      dz2     :     0.016475  d :     0.104340
      dxz     :     0.023427
      dyz     :     0.008217
      dx2y2   :     0.028990
      dxy     :     0.027230
 19 O s       :     3.183245  s :     3.183245
      pz      :     1.400163  p :     4.399363
      px      :     1.427199
      py      :     1.572000
      dz2     :     0.064997  d :     0.125342
      dxz     :     0.012604
      dyz     :     0.005700
      dx2y2   :     0.006228
      dxy     :     0.035813
      f0      :     0.007726  f :     0.021956
      f+1     :     0.006172
      f-1     :     0.002139
      f+2     :     0.000153
      f-2     :     0.000704
      f+3     :     0.001239
      f-3     :     0.003824
 20 H s       :     0.607549  s :     0.607549
      pz      :     0.206827  p :     0.411374
      px      :     0.098745
      py      :     0.105801
      dz2     :     0.036239  d :     0.100710
      dxz     :     0.027393
      dyz     :     0.031584
      dx2y2   :     0.002501
      dxy     :     0.002993
 21 H s       :     0.600372  s :     0.600372
      pz      :     0.085730  p :     0.428006
      px      :     0.177679
      py      :     0.164596
      dz2     :     0.007958  d :     0.095340
      dxz     :     0.020239
      dyz     :     0.008663
      dx2y2   :     0.032942
      dxy     :     0.025538
 22 O s       :     3.157264  s :     3.157264
      pz      :     1.382858  p :     4.364105
      px      :     1.451590
      py      :     1.529657
      dz2     :     0.011088  d :     0.125865
      dxz     :     0.031288
      dyz     :     0.034461
      dx2y2   :     0.024800
      dxy     :     0.024228
      f0      :     0.003263  f :     0.023936
      f+1     :     0.000683
      f-1     :     0.004196
      f+2     :     0.005919
      f-2     :     0.004430
      f+3     :     0.001242
      f-3     :     0.004203
 23 H s       :     0.636184  s :     0.636184
      pz      :     0.119399  p :     0.422437
      px      :     0.178136
      py      :     0.124903
      dz2     :     0.023045  d :     0.109793
      dxz     :     0.023380
      dyz     :     0.013761
      dx2y2   :     0.024315
      dxy     :     0.025292
 24 H s       :     0.610391  s :     0.610391
      pz      :     0.131989  p :     0.356217
      px      :     0.087030
      py      :     0.137198
      dz2     :     0.027137  d :     0.094738
      dxz     :     0.018391
      dyz     :     0.025797
      dx2y2   :     0.012545
      dxy     :     0.010868
 25 O s       :     3.198625  s :     3.198625
      pz      :     1.507662  p :     4.447182
      px      :     1.314132
      py      :     1.625388
      dz2     :     0.021877  d :     0.094910
      dxz     :     0.035595
      dyz     :     0.005569
      dx2y2   :     0.025242
      dxy     :     0.006627
      f0      :     0.003183  f :     0.019085
      f+1     :     0.006859
      f-1     :     0.000591
      f+2     :     0.003750
      f-2     :     0.001165
      f+3     :     0.001320
      f-3     :     0.002216
 26 H s       :     0.604486  s :     0.604486
      pz      :     0.120547  p :     0.402762
      px      :     0.166136
      py      :     0.116079
      dz2     :     0.010016  d :     0.091478
      dxz     :     0.028160
      dyz     :     0.005401
      dx2y2   :     0.021300
      dxy     :     0.026600
 27 H s       :     0.609381  s :     0.609381
      pz      :     0.214153  p :     0.455752
      px      :     0.119540
      py      :     0.122060
      dz2     :     0.033110  d :     0.105309
      dxz     :     0.023532
      dyz     :     0.026688
      dx2y2   :     0.009328
      dxy     :     0.012650
 28 O s       :     3.219085  s :     3.219085
      pz      :     1.536942  p :     4.452436
      px      :     1.430057
      py      :     1.485437
      dz2     :     0.013319  d :     0.107639
      dxz     :     0.007425
      dyz     :     0.032050
      dx2y2   :     0.043461
      dxy     :     0.011385
      f0      :     0.000869  f :     0.019030
      f+1     :     0.002657
      f-1     :     0.002979
      f+2     :     0.005332
      f-2     :     0.000673
      f+3     :     0.004408
      f-3     :     0.002112
 29 H s       :     0.607607  s :     0.607607
      pz      :     0.159939  p :     0.396478
      px      :     0.077232
      py      :     0.159308
      dz2     :     0.024450  d :     0.088193
      dxz     :     0.011883
      dyz     :     0.023992
      dx2y2   :     0.015057
      dxy     :     0.012810
 30 H s       :     0.575555  s :     0.575555
      pz      :     0.092613  p :     0.455928
      px      :     0.274975
      py      :     0.088339
      dz2     :     0.009600  d :     0.093394
      dxz     :     0.028492
      dyz     :     0.001156
      dx2y2   :     0.026590
      dxy     :     0.027556
 31 O s       :     3.205055  s :     3.205055
      pz      :     1.480965  p :     4.518799
      px      :     1.519583
      py      :     1.518250
      dz2     :     0.003995  d :     0.081186
      dxz     :     0.022140
      dyz     :     0.021286
      dx2y2   :     0.009971
      dxy     :     0.023794
      f0      :     0.002775  f :     0.017986
      f+1     :     0.000810
      f-1     :     0.000778
      f+2     :     0.003631
      f-2     :     0.005133
      f+3     :     0.002508
      f-3     :     0.002351
 32 H s       :     0.601616  s :     0.601616
      pz      :     0.121388  p :     0.415208
      px      :     0.114159
      py      :     0.179662
      dz2     :     0.018812  d :     0.097807
      dxz     :     0.009886
      dyz     :     0.023209
      dx2y2   :     0.023897
      dxy     :     0.022003
 33 H s       :     0.601425  s :     0.601425
      pz      :     0.146356  p :     0.500873
      px      :     0.204584
      py      :     0.149934
      dz2     :     0.025325  d :     0.104498
      dxz     :     0.019568
      dyz     :     0.018603
      dx2y2   :     0.020335
      dxy     :     0.020666
 34 O s       :     3.176117  s :     3.176117
      pz      :     1.488226  p :     4.430656
      px      :     1.613148
      py      :     1.329281
      dz2     :     0.022583  d :     0.089079
      dxz     :     0.001030
      dyz     :     0.024324
      dx2y2   :     0.037702
      dxy     :     0.003440
      f0      :     0.002396  f :     0.016268
      f+1     :     0.000683
      f-1     :     0.006722
      f+2     :     0.001334
      f-2     :     0.000201
      f+3     :     0.001879
      f-3     :     0.003052
 35 H s       :     0.629540  s :     0.629540
      pz      :     0.107428  p :     0.431326
      px      :     0.121334
      py      :     0.202564
      dz2     :     0.008003  d :     0.107805
      dxz     :     0.000781
      dyz     :     0.035391
      dx2y2   :     0.024594
      dxy     :     0.039036
 36 H s       :     0.620458  s :     0.620458
      pz      :     0.170191  p :     0.374162
      px      :     0.113340
      py      :     0.090631
      dz2     :     0.032588  d :     0.099028
      dxz     :     0.026581
      dyz     :     0.022689
      dx2y2   :     0.007667
      dxy     :     0.009504
 37 O s       :     3.242667  s :     3.242667
      pz      :     1.490684  p :     4.531343
      px      :     1.466927
      py      :     1.573731
      dz2     :     0.016952  d :     0.068879
      dxz     :     0.004592
      dyz     :     0.020247
      dx2y2   :     0.014364
      dxy     :     0.012724
      f0      :     0.000991  f :     0.017446
      f+1     :     0.003456
      f-1     :     0.004755
      f+2     :     0.002882
      f-2     :     0.000502
      f+3     :     0.002066
      f-3     :     0.002794
 38 H s       :     0.605368  s :     0.605368
      pz      :     0.085606  p :     0.372396
      px      :     0.182251
      py      :     0.104540
      dz2     :     0.009089  d :     0.091710
      dxz     :     0.023897
      dyz     :     0.003844
      dx2y2   :     0.028824
      dxy     :     0.026056
 39 H s       :     0.635215  s :     0.635215
      pz      :     0.157082  p :     0.372840
      px      :     0.091193
      py      :     0.124565
      dz2     :     0.032545  d :     0.096430
      dxz     :     0.020018
      dyz     :     0.025850
      dx2y2   :     0.008893
      dxy     :     0.009123
 40 O s       :     3.188382  s :     3.188382
      pz      :     1.395093  p :     4.434274
      px      :     1.613533
      py      :     1.425649
      dz2     :     0.035112  d :     0.109025
      dxz     :     0.009243
      dyz     :     0.012960
      dx2y2   :     0.021380
      dxy     :     0.030330
      f0      :     0.005334  f :     0.020656
      f+1     :     0.003452
      f-1     :     0.002770
      f+2     :     0.001162
      f-2     :     0.002145
      f+3     :     0.003886
      f-3     :     0.001906
 41 H s       :     0.600233  s :     0.600233
      pz      :     0.089657  p :     0.460735
      px      :     0.132340
      py      :     0.238738
      dz2     :     0.012588  d :     0.099790
      dxz     :     0.004173
      dyz     :     0.024115
      dx2y2   :     0.027510
      dxy     :     0.031405
 42 H s       :     0.615616  s :     0.615616
      pz      :     0.162049  p :     0.359004
      px      :     0.113871
      py      :     0.083085
      dz2     :     0.032977  d :     0.095718
      dxz     :     0.031544
      dyz     :     0.025356
      dx2y2   :     0.003325
      dxy     :     0.002515
 43 O s       :     3.180355  s :     3.180355
      pz      :     1.603779  p :     4.452533
      px      :     1.409417
      py      :     1.439337
      dz2     :     0.007372  d :     0.074504
      dxz     :     0.009744
      dyz     :     0.016671
      dx2y2   :     0.028543
      dxy     :     0.012174
      f0      :     0.001952  f :     0.016950
      f+1     :     0.000790
      f-1     :     0.000520
      f+2     :     0.005408
      f-2     :     0.002115
      f+3     :     0.003129
      f-3     :     0.003036
 44 H s       :     0.646288  s :     0.646288
      pz      :     0.133370  p :     0.411301
      px      :     0.174168
      py      :     0.103763
      dz2     :     0.012800  d :     0.110143
      dxz     :     0.033567
      dyz     :     0.005312
      dx2y2   :     0.029730
      dxy     :     0.028734
 45 H s       :     0.607605  s :     0.607605
      pz      :     0.142010  p :     0.441096
      px      :     0.088780
      py      :     0.210305
      dz2     :     0.018190  d :     0.097616
      dxz     :     0.007155
      dyz     :     0.027829
      dx2y2   :     0.023255
      dxy     :     0.021188
 46 O s       :     3.233192  s :     3.233192
      pz      :     1.344291  p :     4.565797
      px      :     1.541175
      py      :     1.680331
      dz2     :     0.017524  d :     0.062506
      dxz     :     0.023458
      dyz     :     0.009486
      dx2y2   :     0.010548
      dxy     :     0.001490
      f0      :     0.002848  f :     0.013772
      f+1     :     0.000977
      f-1     :     0.003765
      f+2     :     0.003152
      f-2     :     0.001427
      f+3     :     0.001094
      f-3     :     0.000509
 47 H s       :     0.620291  s :     0.620291
      pz      :     0.153020  p :     0.363473
      px      :     0.091014
      py      :     0.119439
      dz2     :     0.029683  d :     0.092541
      dxz     :     0.025075
      dyz     :     0.029369
      dx2y2   :     0.004857
      dxy     :     0.003557
 48 H s       :     0.605310  s :     0.605310
      pz      :     0.109334  p :     0.399043
      px      :     0.188356
      py      :     0.101353
      dz2     :     0.017913  d :     0.086662
      dxz     :     0.021695
      dyz     :     0.011313
      dx2y2   :     0.017659
      dxy     :     0.018083
 49 O s       :     3.273798  s :     3.273798
      pz      :     1.553412  p :     4.585049
      px      :     1.693581
      py      :     1.338056
      dz2     :     0.010205  d :     0.052175
      dxz     :     0.005507
      dyz     :     0.017214
      dx2y2   :     0.015091
      dxy     :     0.004157
      f0      :     0.001289  f :     0.016449
      f+1     :     0.001816
      f-1     :     0.004171
      f+2     :     0.002222
      f-2     :     0.003255
      f+3     :     0.001308
      f-3     :     0.002389
 50 H s       :     0.607672  s :     0.607672
      pz      :     0.142924  p :     0.335438
      px      :     0.110498
      py      :     0.082016
      dz2     :     0.025324  d :     0.085405
      dxz     :     0.019799
      dyz     :     0.018315
      dx2y2   :     0.011203
      dxy     :     0.010764
 51 H s       :     0.600481  s :     0.600481
      pz      :     0.089925  p :     0.332298
      px      :     0.094715
      py      :     0.147658
      dz2     :     0.008117  d :     0.084692
      dxz     :     0.001651
      dyz     :     0.026713
      dx2y2   :     0.021367
      dxy     :     0.026844
 52 O s       :     3.202640  s :     3.202640
      pz      :     1.573321  p :     4.431712
      px      :     1.466516
      py      :     1.391875
      dz2     :     0.010611  d :     0.076234
      dxz     :     0.001841
      dyz     :     0.028713
      dx2y2   :     0.022707
      dxy     :     0.012362
      f0      :     0.000823  f :     0.018229
      f+1     :     0.001837
      f-1     :     0.002226
      f+2     :     0.004301
      f-2     :     0.001345
      f+3     :     0.002398
      f-3     :     0.005300
 53 H s       :     0.623187  s :     0.623187
      pz      :     0.134355  p :     0.378476
      px      :     0.099865
      py      :     0.144256
      dz2     :     0.022142  d :     0.100395
      dxz     :     0.009449
      dyz     :     0.026351
      dx2y2   :     0.018210
      dxy     :     0.024244
 54 H s       :     0.611186  s :     0.611186
      pz      :     0.111900  p :     0.390493
      px      :     0.179695
      py      :     0.098897
      dz2     :     0.008273  d :     0.103797
      dxz     :     0.029954
      dyz     :     0.005935
      dx2y2   :     0.033754
      dxy     :     0.025881
 55 O s       :     3.217927  s :     3.217927
      pz      :     1.548878  p :     4.470064
      px      :     1.485091
      py      :     1.436095
      dz2     :     0.014515  d :     0.081918
      dxz     :     0.010259
      dyz     :     0.019116
      dx2y2   :     0.003656
      dxy     :     0.034372
      f0      :     0.001906  f :     0.015886
      f+1     :     0.001946
      f-1     :     0.003721
      f+2     :     0.000692
      f-2     :     0.003130
      f+3     :     0.002601
      f-3     :     0.001889
 56 H s       :     0.629727  s :     0.629727
      pz      :     0.160589  p :     0.381331
      px      :     0.103639
      py      :     0.117104
      dz2     :     0.027610  d :     0.100444
      dxz     :     0.020172
      dyz     :     0.024577
      dx2y2   :     0.015973
      dxy     :     0.012112
 57 H s       :     0.598433  s :     0.598433
      pz      :     0.092911  p :     0.333875
      px      :     0.124691
      py      :     0.116273
      dz2     :     0.007949  d :     0.085129
      dxz     :     0.015025
      dyz     :     0.014602
      dx2y2   :     0.026810
      dxy     :     0.020742
 58 O s       :     3.201206  s :     3.201206
      pz      :     1.589390  p :     4.516393
      px      :     1.354569
      py      :     1.572435
      dz2     :     0.003812  d :     0.066263
      dxz     :     0.023568
      dyz     :     0.008978
      dx2y2   :     0.011368
      dxy     :     0.018537
      f0      :     0.002553  f :     0.015344
      f+1     :     0.000875
      f-1     :     0.000308
      f+2     :     0.003556
      f-2     :     0.004620
      f+3     :     0.002912
      f-3     :     0.000521
 59 H s       :     0.649127  s :     0.649127
      pz      :     0.148629  p :     0.436786
      px      :     0.165636
      py      :     0.122521
      dz2     :     0.019576  d :     0.115186
      dxz     :     0.032035
      dyz     :     0.009684
      dx2y2   :     0.023781
      dxy     :     0.030110
 60 H s       :     0.611140  s :     0.611140
      pz      :     0.113754  p :     0.326452
      px      :     0.091237
      py      :     0.121462
      dz2     :     0.014070  d :     0.083523
      dxz     :     0.016692
      dyz     :     0.015707
      dx2y2   :     0.020320
      dxy     :     0.016734
 61 O s       :     3.225123  s :     3.225123
      pz      :     1.551912  p :     4.453963
      px      :     1.303789
      py      :     1.598262
      dz2     :     0.011948  d :     0.089271
      dxz     :     0.031813
      dyz     :     0.009770
      dx2y2   :     0.022813
      dxy     :     0.012926
      f0      :     0.003306  f :     0.018792
      f+1     :     0.001997
      f-1     :     0.000802
      f+2     :     0.005004
      f-2     :     0.003992
      f+3     :     0.001155
      f-3     :     0.002536
 62 H s       :     0.613116  s :     0.613116
      pz      :     0.130020  p :     0.359140
      px      :     0.110566
      py      :     0.118554
      dz2     :     0.018380  d :     0.094922
      dxz     :     0.023440
      dyz     :     0.013824
      dx2y2   :     0.018925
      dxy     :     0.020354
 63 H s       :     0.594585  s :     0.594585
      pz      :     0.121502  p :     0.340478
      px      :     0.123398
      py      :     0.095578
      dz2     :     0.015567  d :     0.088155
      dxz     :     0.026474
      dyz     :     0.008103
      dx2y2   :     0.015803
      dxy     :     0.022207
 64 O s       :     3.213937  s :     3.213937
      pz      :     1.407259  p :     4.510131
      px      :     1.663416
      py      :     1.439456
      dz2     :     0.029923  d :     0.061979
      dxz     :     0.006385
      dyz     :     0.008264
      dx2y2   :     0.014287
      dxy     :     0.003120
      f0      :     0.005211  f :     0.016770
      f+1     :     0.003035
      f-1     :     0.002596
      f+2     :     0.001101
      f-2     :     0.001029
      f+3     :     0.001542
      f-3     :     0.002256
 65 H s       :     0.616136  s :     0.616136
      pz      :     0.084703  p :     0.371002
      px      :     0.114778
      py      :     0.171521
      dz2     :     0.012548  d :     0.097729
      dxz     :     0.003181
      dyz     :     0.024392
      dx2y2   :     0.026506
      dxy     :     0.031103
 66 H s       :     0.634644  s :     0.634644
      pz      :     0.178571  p :     0.394262
      px      :     0.124848
      py      :     0.090843
      dz2     :     0.033897  d :     0.100491
      dxz     :     0.033815
      dyz     :     0.027074
      dx2y2   :     0.003408
      dxy     :     0.002297
 67 O s       :     3.176096  s :     3.176096
      pz      :     1.420935  p :     4.390124
      px      :     1.386099
      py      :     1.583091
      dz2     :     0.035916  d :     0.103741
      dxz     :     0.014002
      dyz     :     0.009821
      dx2y2   :     0.024559
      dxy     :     0.019444
      f0      :     0.003639  f :     0.020210
      f+1     :     0.004937
      f-1     :     0.002951
      f+2     :     0.000609
      f-2     :     0.001449
      f+3     :     0.004487
      f-3     :     0.002138
 68 H s       :     0.597034  s :     0.597034
      pz      :     0.167273  p :     0.352426
      px      :     0.078524
      py      :     0.106629
      dz2     :     0.034305  d :     0.093458
      dxz     :     0.022145
      dyz     :     0.029079
      dx2y2   :     0.004322
      dxy     :     0.003606
 69 H s       :     0.629760  s :     0.629760
      pz      :     0.094478  p :     0.392316
      px      :     0.177009
      py      :     0.120829
      dz2     :     0.010550  d :     0.105820
      dxz     :     0.029822
      dyz     :     0.001678
      dx2y2   :     0.027504
      dxy     :     0.036266
 70 O s       :     3.215901  s :     3.215901
      pz      :     1.467423  p :     4.502037
      px      :     1.423845
      py      :     1.610769
      dz2     :     0.029071  d :     0.066706
      dxz     :     0.005935
      dyz     :     0.008852
      dx2y2   :     0.011099
      dxy     :     0.011749
      f0      :     0.004359  f :     0.016218
      f+1     :     0.003854
      f-1     :     0.002959
      f+2     :     0.000715
      f-2     :     0.000132
      f+3     :     0.001475
      f-3     :     0.002723
 71 H s       :     0.638830  s :     0.638830
      pz      :     0.209166  p :     0.433931
      px      :     0.097695
      py      :     0.127070
      dz2     :     0.037379  d :     0.106082
      dxz     :     0.027098
      dyz     :     0.033437
      dx2y2   :     0.004407
      dxy     :     0.003761
 72 H s       :     0.606570  s :     0.606570
      pz      :     0.075340  p :     0.335374
      px      :     0.156395
      py      :     0.103638
      dz2     :     0.008471  d :     0.086374
      dxz     :     0.021073
      dyz     :     0.003459
      dx2y2   :     0.027119
      dxy     :     0.026251
 73 O s       :     3.192050  s :     3.192050
      pz      :     1.424630  p :     4.439659
      px      :     1.634028
      py      :     1.381000
      dz2     :     0.037054  d :     0.090855
      dxz     :     0.017140
      dyz     :     0.008472
      dx2y2   :     0.020734
      dxy     :     0.007456
      f0      :     0.006620  f :     0.020347
      f+1     :     0.001976
      f-1     :     0.004698
      f+2     :     0.001044
      f-2     :     0.001065
      f+3     :     0.000705
      f-3     :     0.004238
 74 H s       :     0.602172  s :     0.602172
      pz      :     0.261264  p :     0.481118
      px      :     0.124332
      py      :     0.095522
      dz2     :     0.035686  d :     0.104160
      dxz     :     0.035073
      dyz     :     0.029211
      dx2y2   :     0.002366
      dxy     :     0.001824
 75 H s       :     0.618928  s :     0.618928
      pz      :     0.091340  p :     0.375656
      px      :     0.111831
      py      :     0.172485
      dz2     :     0.009302  d :     0.100528
      dxz     :     0.000402
      dyz     :     0.030192
      dx2y2   :     0.025824
      dxy     :     0.034807
 76 O s       :     3.163727  s :     3.163727
      pz      :     1.488697  p :     4.444460
      px      :     1.604881
      py      :     1.350882
      dz2     :     0.017768  d :     0.071532
      dxz     :     0.008171
      dyz     :     0.014308
      dx2y2   :     0.018612
      dxy     :     0.012673
      f0      :     0.001117  f :     0.017203
      f+1     :     0.002743
      f-1     :     0.005059
      f+2     :     0.000695
      f-2     :     0.002629
      f+3     :     0.003703
      f-3     :     0.001258
 77 H s       :     0.617414  s :     0.617414
      pz      :     0.099243  p :     0.425480
      px      :     0.126176
      py      :     0.200061
      dz2     :     0.008162  d :     0.100384
      dxz     :     0.003105
      dyz     :     0.029423
      dx2y2   :     0.026849
      dxy     :     0.032846
 78 H s       :     0.639863  s :     0.639863
      pz      :     0.175354  p :     0.420569
      px      :     0.141536
      py      :     0.103679
      dz2     :     0.038359  d :     0.113436
      dxz     :     0.029334
      dyz     :     0.023245
      dx2y2   :     0.011586
      dxy     :     0.010912
 79 O s       :     3.223401  s :     3.223401
      pz      :     1.660564  p :     4.504440
      px      :     1.330410
      py      :     1.513466
      dz2     :     0.009802  d :     0.077455
      dxz     :     0.006597
      dyz     :     0.010051
      dx2y2   :     0.009755
      dxy     :     0.041251
      f0      :     0.001761  f :     0.017760
      f+1     :     0.001826
      f-1     :     0.000784
      f+2     :     0.000389
      f-2     :     0.002567
      f+3     :     0.003840
      f-3     :     0.006594
 80 H s       :     0.608670  s :     0.608670
      pz      :     0.105605  p :     0.401419
      px      :     0.140262
      py      :     0.155553
      dz2     :     0.009619  d :     0.089379
      dxz     :     0.018002
      dyz     :     0.012567
      dx2y2   :     0.023903
      dxy     :     0.025288
 81 H s       :     0.617302  s :     0.617302
      pz      :     0.114440  p :     0.363065
      px      :     0.115197
      py      :     0.133428
      dz2     :     0.013051  d :     0.094772
      dxz     :     0.018859
      dyz     :     0.014386
      dx2y2   :     0.023537
      dxy     :     0.024939
 82 O s       :     3.176280  s :     3.176280
      pz      :     1.456183  p :     4.417442
      px      :     1.507952
      py      :     1.453307
      dz2     :     0.025288  d :     0.088903
      dxz     :     0.007930
      dyz     :     0.023533
      dx2y2   :     0.004893
      dxy     :     0.027259
      f0      :     0.002081  f :     0.019359
      f+1     :     0.002663
      f-1     :     0.006031
      f+2     :     0.001999
      f-2     :     0.002028
      f+3     :     0.000887
      f-3     :     0.003670
 83 H s       :     0.619726  s :     0.619726
      pz      :     0.162084  p :     0.376804
      px      :     0.100118
      py      :     0.114602
      dz2     :     0.034561  d :     0.099646
      dxz     :     0.022136
      dyz     :     0.024522
      dx2y2   :     0.008058
      dxy     :     0.010369
 84 H s       :     0.630776  s :     0.630776
      pz      :     0.108003  p :     0.409038
      px      :     0.165908
      py      :     0.135128
      dz2     :     0.008350  d :     0.107415
      dxz     :     0.020823
      dyz     :     0.015512
      dx2y2   :     0.038207
      dxy     :     0.024523
 85 O s       :     3.280043  s :     3.280043
      pz      :     1.691507  p :     4.582079
      px      :     1.558854
      py      :     1.331718
      dz2     :     0.008874  d :     0.064577
      dxz     :     0.005622
      dyz     :     0.008960
      dx2y2   :     0.011754
      dxy     :     0.029366
      f0      :     0.001768  f :     0.017384
      f+1     :     0.001023
      f-1     :     0.000590
      f+2     :     0.001720
      f-2     :     0.003360
      f+3     :     0.004781
      f-3     :     0.004142
 86 H s       :     0.598861  s :     0.598861
      pz      :     0.113598  p :     0.439663
      px      :     0.134318
      py      :     0.191747
      dz2     :     0.010104  d :     0.090270
      dxz     :     0.005446
      dyz     :     0.025822
      dx2y2   :     0.020577
      dxy     :     0.028322
 87 H s       :     0.597343  s :     0.597343
      pz      :     0.103773  p :     0.327802
      px      :     0.138843
      py      :     0.085187
      dz2     :     0.010857  d :     0.082390
      dxz     :     0.017724
      dyz     :     0.011472
      dx2y2   :     0.023081
      dxy     :     0.019257
 88 Q 
 89 Q 
 90 Q 
 91 Q 
 92 Q 
 93 Q 
 94 Q 
 95 Q 
 96 Q 
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 98 Q 
 99 Q 
100 Q 
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102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
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113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
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124 Q 
125 Q 
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128 Q 
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130 Q 
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135 Q 
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152 Q 
153 Q 
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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 
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174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
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180 Q 
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182 Q 
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223 Q 
224 Q 
225 Q 
226 Q 
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282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
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288 Q 
289 Q 
290 Q 
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294 Q 
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297 Q 
298 Q 
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300 Q 
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302 Q 
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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 
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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 
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395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
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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 
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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 
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450 Q 
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452 Q 
453 Q 
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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 
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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 
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515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
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620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 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      6.1759     6.0000    -0.1759     3.6330     3.6330     0.0000
  1 H      0.7887     1.0000     0.2113     0.9550     0.9550     0.0000
  2 H      0.7490     1.0000     0.2510     0.8763     0.8763    -0.0000
  3 C      6.1879     6.0000    -0.1879     3.6333     3.6333    -0.0000
  4 H      0.8871     1.0000     0.1129     1.0087     1.0087     0.0000
  5 H      0.8614     1.0000     0.1386     0.9838     0.9838    -0.0000
  6 C      6.2996     6.0000    -0.2996     3.7254     3.7254     0.0000
  7 H      0.8341     1.0000     0.1659     0.9870     0.9870     0.0000
  8 H      0.8309     1.0000     0.1691     0.9967     0.9967     0.0000
  9 C      6.0245     6.0000    -0.0245     3.5998     3.5998     0.0000
 10 H      0.8612     1.0000     0.1388     1.0105     1.0105     0.0000
 11 H      0.7721     1.0000     0.2279     0.9041     0.9041     0.0000
 12 O      8.5867     8.0000    -0.5867     1.8748     1.8748     0.0000
 13 H      0.7437     1.0000     0.2563     0.9477     0.9477     0.0000
 14 O      8.5763     8.0000    -0.5763     1.8539     1.8539     0.0000
 15 H      0.7698     1.0000     0.2302     1.0263     1.0263     0.0000
 16 O      8.4539     8.0000    -0.4539     1.9788     1.9788     0.0000
 17 H      0.8029     1.0000     0.1971     1.0011     1.0011     0.0000
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541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9826 B(  0-C ,  2-H ) :   0.9640 B(  0-C ,  3-C ) :   0.7833 
B(  0-C ,  6-C ) :   0.1001 B(  0-C , 14-O ) :   0.9022 B(  3-C ,  4-H ) :   1.0289 
B(  3-C ,  5-H ) :   1.0002 B(  3-C ,  6-C ) :   0.8855 B(  3-C ,  9-C ) :   0.1064 
B(  6-C ,  7-H ) :   1.0287 B(  6-C ,  8-H ) :   0.9923 B(  6-C ,  9-C ) :   0.7182 
B(  9-C , 10-H ) :   1.0577 B(  9-C , 11-H ) :   0.9573 B(  9-C , 12-O ) :   0.7641 
B( 12-O , 13-H ) :   0.9187 B( 14-O , 15-H ) :   0.9421 B( 16-O , 17-H ) :   0.9730 
B( 16-O , 18-H ) :   0.9296 B( 19-O , 20-H ) :   0.9346 B( 19-O , 21-H ) :   0.9323 
B( 22-O , 23-H ) :   0.9576 B( 22-O , 24-H ) :   0.9428 B( 25-O , 26-H ) :   0.9158 
B( 25-O , 27-H ) :   0.9138 B( 28-O , 29-H ) :   0.8901 B( 28-O , 30-H ) :   0.8349 
B( 31-O , 32-H ) :   0.9235 B( 31-O , 33-H ) :   0.9026 B( 34-O , 35-H ) :   0.9279 
B( 34-O , 36-H ) :   0.8852 B( 37-O , 38-H ) :   0.9061 B( 37-O , 39-H ) :   0.9726 
B( 40-O , 41-H ) :   0.8643 B( 40-O , 42-H ) :   0.9575 B( 43-O , 44-H ) :   1.0018 
B( 43-O , 45-H ) :   0.8848 B( 46-O , 47-H ) :   0.9263 B( 46-O , 48-H ) :   0.8693 
B( 49-O , 50-H ) :   0.8974 B( 49-O , 51-H ) :   0.8764 B( 52-O , 53-H ) :   0.9527 
B( 52-O , 54-H ) :   0.9286 B( 55-O , 56-H ) :   0.9132 B( 55-O , 57-H ) :   0.8959 
B( 58-O , 59-H ) :   0.9386 B( 58-O , 60-H ) :   0.9292 B( 61-O , 62-H ) :   0.9360 
B( 61-O , 63-H ) :   0.8586 B( 64-O , 65-H ) :   0.9392 B( 64-O , 66-H ) :   0.9224 
B( 67-O , 68-H ) :   0.8988 B( 67-O , 69-H ) :   0.9828 B( 70-O , 71-H ) :   0.9454 
B( 70-O , 72-H ) :   0.9145 B( 73-O , 74-H ) :   0.8878 B( 73-O , 75-H ) :   0.9807 
B( 76-O , 77-H ) :   0.9355 B( 76-O , 78-H ) :   0.9514 B( 79-O , 80-H ) :   0.8806 
B( 79-O , 81-H ) :   0.9388 B( 82-O , 83-H ) :   0.9616 B( 82-O , 84-H ) :   0.9745 
B( 85-O , 86-H ) :   0.8658 B( 85-O , 87-H ) :   0.8915 

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

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

Total SCF time: 0 days 0 hours 7 min 31 sec 

Total time                  ....     451.812 sec
Sum of individual times     ....     438.933 sec  ( 97.1%)

Fock matrix formation       ....     389.017 sec  ( 86.1%)
  Split-RI-J                ....      32.438 sec  (  8.3% of F)
  Chain of spheres X        ....     325.503 sec  ( 83.7% of F)
  XC integration            ....      24.869 sec  (  6.4% of F)
    Basis function eval.    ....       4.794 sec  ( 19.3% of XC)
    Density eval.           ....       9.888 sec  ( 39.8% of XC)
    XC-Functional eval.     ....       0.272 sec  (  1.1% of XC)
    XC-Potential eval.      ....       6.592 sec  ( 26.5% of XC)
Diagonalization             ....       7.509 sec  (  1.7%)
Density matrix formation    ....       1.414 sec  (  0.3%)
Population analysis         ....       2.295 sec  (  0.5%)
Initial guess               ....       3.823 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       8.154 sec  (  1.8%)
SOSCF solution              ....       8.963 sec  (  2.0%)
Grid generation             ....      17.759 sec  (  3.9%)

Maximum memory used throughout the entire SCF-calculation: 797.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2318.598463004701
-------------------------   --------------------



           ************************************************************
           *        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                  ...  631
Basis set dimensions             ... 2192
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 ( 20.1 sec)
RI-J gradient            (SHARK) ... done (  7.1 sec)
COSX-gradient                    ... done ( 77.3 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1629 FIXED CARTESIAN COORDINATES
   1   C   :    0.004418725   -0.008477660   -0.019095834
   2   H   :   -0.000258759    0.001499310    0.000209500
   3   H   :   -0.016398250   -0.001059982   -0.006839990
   4   C   :   -0.027295042   -0.027156314   -0.002465706
   5   H   :    0.006344753    0.002681870   -0.021969348
   6   H   :    0.017269351    0.021328667   -0.006598672
   7   C   :   -0.011750502    0.011989736    0.019392060
   8   H   :    0.008582910    0.000195534    0.018458729
   9   H   :    0.001698337   -0.017381953    0.003891628
  10   C   :   -0.010835648   -0.014781577    0.009453912
  11   H   :    0.014138393    0.001124988   -0.022616290
  12   H   :    0.012907458    0.033946487   -0.002986668
  13   O   :    0.003121919   -0.041112157   -0.000853928
  14   H   :    0.005754533    0.015369797    0.015515259
  15   O   :    0.012085092    0.015110347    0.020849551
  16   H   :   -0.025102416    0.006160763   -0.002170772
  17   O   :   -0.027840684   -0.007670221   -0.025706409
  18   H   :    0.014509820    0.020495970    0.036377187
  19   H   :    0.016132587   -0.009344379   -0.005015003
  20   O   :    0.022465730    0.001570425    0.003473843
  21   H   :   -0.013997850   -0.006355075    0.009898428
  22   H   :   -0.009482819    0.003744809   -0.003920979
  23   O   :    0.017144142    0.004378593   -0.038725927
  24   H   :   -0.032468235    0.007618695    0.024494065
  25   H   :    0.007000590   -0.007496070    0.007972143
  26   O   :    0.033372056    0.005158265   -0.012615525
  27   H   :   -0.016510174   -0.000094901   -0.008036022
  28   H   :   -0.013668523   -0.009213662    0.007527087
  29   O   :    0.001349083    0.013086716    0.010155376
  30   H   :    0.009355024   -0.022819704   -0.012901145
  31   H   :   -0.010427094    0.011598811    0.003122787
  32   O   :    0.009335286   -0.004569811    0.003912561
  33   H   :    0.011694427   -0.008686816    0.011326299
  34   H   :   -0.008468883   -0.005124182   -0.009826723
  35   O   :    0.006788640   -0.037932404   -0.009962796
  36   H   :    0.008611001    0.028956670    0.007481740
  37   H   :   -0.002201655    0.001641074    0.015667000
  38   O   :    0.013342528    0.007781161    0.009233408
  39   H   :   -0.018512407   -0.001883945   -0.006349719
  40   H   :   -0.006930884   -0.005414873   -0.008214947
  41   O   :    0.007224175   -0.009484160    0.015032692
  42   H   :    0.005562528    0.009023636   -0.006074108
  43   H   :   -0.007194295   -0.001292558   -0.002280895
  44   O   :    0.034739932   -0.004052837    0.013728775
  45   H   :   -0.034645820   -0.011180715   -0.012675562
  46   H   :   -0.002165915    0.012751334    0.000970542
  47   O   :    0.008001621    0.003291281   -0.009729457
  48   H   :    0.007382905    0.004206667   -0.010250845
  49   H   :   -0.024988795   -0.006718605    0.027540788
  50   O   :   -0.013894280    0.015746365    0.031922973
  51   H   :    0.014365435    0.013707261   -0.026565215
  52   H   :   -0.004214832   -0.029062066   -0.007511002
  53   O   :    0.009771140    0.010322003   -0.002342834
  54   H   :    0.002574725    0.013104626   -0.000856931
  55   H   :   -0.031821046   -0.022818002    0.009964898
  56   O   :    0.027376468   -0.020113576    0.005233542
  57   H   :   -0.002927763   -0.001586586   -0.014780265
  58   H   :   -0.014676750    0.018571511    0.001595416
  59   O   :   -0.077737603   -0.025658525   -0.027198629
  60   H   :    0.041407019    0.001426802    0.036246882
  61   H   :    0.033074319    0.026097936   -0.009018087
  62   O   :   -0.018004502    0.016054573   -0.021753834
  63   H   :   -0.010374568   -0.004312217   -0.002803871
  64   H   :    0.013500473    0.000876893    0.004123369
  65   O   :    0.002570542   -0.003058338   -0.001926712
  66   H   :   -0.010889946    0.003917684   -0.005883405
  67   H   :   -0.000170471    0.000075264    0.005941326
  68   O   :   -0.022532507   -0.001796485    0.024078732
  69   H   :   -0.000707054    0.006302761    0.003651446
  70   H   :    0.027353364    0.003861822   -0.003833888
  71   O   :    0.035219686    0.020255974    0.036922379
  72   H   :   -0.004020766   -0.005845503   -0.026062632
  73   H   :   -0.028115144   -0.005613239   -0.009141584
  74   O   :    0.008504055    0.009066540   -0.011956733
  75   H   :   -0.000288084   -0.019558187    0.018745382
  76   H   :   -0.009576025    0.007403020   -0.020398227
  77   O   :   -0.016544449    0.006399276    0.041784117
  78   H   :   -0.001812549    0.013748646    0.005057473
  79   H   :    0.017613394   -0.024848920   -0.052617427
  80   O   :   -0.009687066    0.017806397   -0.003189370
  81   H   :    0.014873418   -0.012751616   -0.005477455
  82   H   :   -0.004331920   -0.002745374    0.005292066
  83   O   :    0.014247259   -0.011245068    0.006571897
  84   H   :    0.007204612   -0.005229451   -0.006107684
  85   H   :   -0.022479068    0.022170847   -0.004287173
  86   O   :    0.042260361   -0.013973405    0.030434387
  87   H   :   -0.014416932   -0.018335805   -0.015159691
  88   H   :   -0.025029310    0.013392512   -0.015754462
  89   Q   :   -0.006984378    0.214349684   -0.225247102
  90   Q   :    0.179831641   -0.150510276    0.062984485
  91   Q   :   -0.181479711   -0.061088362    0.166604775
  92   Q   :   -0.238019721   -0.015583075   -0.104195201
  93   Q   :    0.242456094    0.043401505   -0.094615746
  94   Q   :    0.004077715   -0.026909094    0.207979538
  95   Q   :    0.188607315   -0.189843186    0.136430081
  96   Q   :   -0.229437794   -0.050144802   -0.140449850
  97   Q   :    0.047038831    0.232041751    0.008673109
  98   Q   :   -0.070878157    0.258538508    0.156831185
  99   Q   :   -0.070564355    0.022017988   -0.298572548
 100   Q   :    0.141752782   -0.281322310    0.126836437
 101   Q   :    0.203242641   -0.033412958    0.212448459
 102   Q   :   -0.286168319   -0.003249773    0.059344183
 103   Q   :    0.083897479    0.025116894   -0.255173112
 104   Q   :   -0.098713284    0.128434971    0.219324460
 105   Q   :   -0.096943020    0.048017790   -0.265079683
 106   Q   :    0.205014078   -0.194265214    0.049318922
 107   Q   :   -0.229808992    0.145241658    0.105862925
 108   Q   :    0.082509861   -0.262362446    0.074069065
 109   Q   :    0.149415546    0.112073360   -0.179200352
 110   Q   :   -0.149915971    0.228858154    0.052141075
 111   Q   :    0.223317849   -0.083064028    0.146187265
 112   Q   :   -0.069448451   -0.134096253   -0.206698469
 113   Q   :   -0.032775251    0.260657821   -0.031475404
 114   Q   :    0.224711466   -0.151274584   -0.061751088
 115   Q   :   -0.185912389   -0.111052778    0.098054849
 116   Q   :    0.233196819    0.074860645   -0.036832132
 117   Q   :   -0.188982924   -0.137861177   -0.173781997
 118   Q   :   -0.055436729    0.057743228    0.212229027
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 398   Q   :    0.043820179   -0.305492580   -0.044893400
 399   Q   :   -0.013197765    0.118009811    0.246107465
 400   Q   :   -0.042772987    0.187149221   -0.207296758
 401   Q   :    0.221183812   -0.105374051   -0.011426139
 402   Q   :   -0.234131782   -0.084088760    0.080413540
 403   Q   :    0.015036648    0.184988006   -0.070425001
 404   Q   :    0.058968792   -0.259738798    0.079533761
 405   Q   :    0.134087420    0.235181158    0.085710792
 406   Q   :   -0.197088497    0.031839015   -0.151178959
 407   Q   :    0.107941791    0.098346265    0.246017656
 408   Q   :   -0.250488741   -0.138800380   -0.005261991
 409   Q   :    0.145263433    0.049513021   -0.247345140
 410   Q   :    0.213366967   -0.096692439   -0.219347417
 411   Q   :   -0.177989374   -0.175460118    0.159921463
 412   Q   :   -0.032322515    0.273032083    0.062084938
 413   Q   :   -0.047927440   -0.236208196    0.098604627
 414   Q   :    0.245291903    0.099540229    0.008266095
 415   Q   :   -0.190575686    0.131771036   -0.109675657
 416   Q   :    0.048850021   -0.157483595   -0.237032565
 417   Q   :   -0.037586631   -0.101768209    0.273722606
 418   Q   :   -0.009217868    0.259691320   -0.031816251
 419   Q   :   -0.036670195    0.243761017   -0.161253105
 420   Q   :    0.244128966   -0.152345343   -0.086669875
 421   Q   :   -0.195706122   -0.089808780    0.255597148
 422   Q   :   -0.116079370    0.168269659   -0.139339098
 423   Q   :    0.262737796   -0.100503727   -0.005594174
 424   Q   :   -0.133279474   -0.063660778    0.137741053
 425   Q   :    0.038792378    0.157412575   -0.216551159
 426   Q   :   -0.133521507    0.050529539    0.228508548
 427   Q   :    0.100191407   -0.204006346   -0.004062625
 428   Q   :   -0.065338611   -0.115070020   -0.245107358
 429   Q   :   -0.078761112    0.207669121    0.112757347
 430   Q   :    0.137263582   -0.089611287    0.121957542
 431   Q   :   -0.243801855    0.000752769   -0.148279714
 432   Q   :    0.254608360    0.003346638   -0.119628310
 433   Q   :   -0.014054324   -0.000592239    0.265231099
 434   Q   :   -0.212452482   -0.095470717   -0.147311221
 435   Q   :    0.233365254   -0.096062531    0.071075014
 436   Q   :   -0.019240675    0.192406862    0.078966563
 437   Q   :   -0.059768623    0.278138569    0.084849649
 438   Q   :    0.112734938   -0.092409212   -0.262251185
 439   Q   :   -0.050810517   -0.182850119    0.183840690
 440   Q   :    0.199341017    0.176426429   -0.077177543
 441   Q   :   -0.090950599   -0.210861251   -0.150855744
 442   Q   :   -0.104969019    0.040013144    0.221864436
 443   Q   :   -0.032769071   -0.074182963    0.268416658
 444   Q   :   -0.031101972    0.276788680   -0.120678424
 445   Q   :    0.074690720   -0.199961403   -0.154583739
 446   Q   :   -0.014300927   -0.257375438    0.051631317
 447   Q   :    0.048086166    0.108869684   -0.222335809
 448   Q   :   -0.039687473    0.156219380    0.162151598
 449   Q   :   -0.072042291    0.245791911   -0.156104917
 450   Q   :   -0.190556843   -0.154011065    0.147280932
 451   Q   :    0.252892242   -0.094389170    0.002591679
 452   Q   :    0.036774051    0.202056269    0.054989610
 453   Q   :   -0.226640009   -0.169242461   -0.001515119
 454   Q   :    0.195984938   -0.055808002   -0.068423668
 455   Q   :   -0.040484110    0.238051832   -0.051954489
 456   Q   :   -0.144335292   -0.185151712    0.048782188
 457   Q   :    0.180008426   -0.036408812   -0.007094571
 458   Q   :    0.280159121   -0.183233732    0.033152632
 459   Q   :   -0.032177005    0.264321016    0.149796167
 460   Q   :   -0.243258703   -0.079946180   -0.169978746
 461   Q   :    0.149680684   -0.111253908   -0.198454074
 462   Q   :   -0.221973876   -0.031225855    0.076128737
 463   Q   :    0.074006044    0.135479951    0.108369248
 464   Q   :    0.133656548   -0.204622850   -0.050017325
 465   Q   :   -0.218149686    0.064743647   -0.059936690
 466   Q   :    0.091410742    0.140515841    0.096998077
 467   Q   :   -0.191687591    0.171560680   -0.131490851
 468   Q   :   -0.073784727   -0.167288617    0.187645016
 469   Q   :    0.250105076    0.001231609   -0.055976386
 470   Q   :   -0.184116907    0.056410703    0.166728394
 471   Q   :   -0.010816670    0.084939365   -0.254390020
 472   Q   :    0.197556079   -0.126645443    0.087679931
 473   Q   :    0.015557879   -0.199885029    0.177055224
 474   Q   :    0.203055120    0.172038843   -0.071233711
 475   Q   :   -0.217728703    0.026824929   -0.098359676
 476   Q   :    0.102840612    0.042687624    0.288443236
 477   Q   :   -0.086939808   -0.288016415   -0.080826245
 478   Q   :   -0.020693322    0.244876484   -0.217088122
 479   Q   :    0.184128559   -0.181689802    0.054681756
 480   Q   :   -0.266239176    0.000527602    0.025672092
 481   Q   :    0.082626757    0.170759334   -0.084685100
 482   Q   :   -0.116102939    0.196296842   -0.212558419
 483   Q   :   -0.191358603   -0.061447133    0.236356586
 484   Q   :    0.308840736   -0.130013825   -0.021993852
 485   Q   :    0.251744658   -0.100155392   -0.031488487
 486   Q   :   -0.232903220   -0.074481887   -0.122108113
 487   Q   :   -0.028517063    0.177901510    0.151736300
 488   Q   :   -0.046312540   -0.115029539   -0.261308648
 489   Q   :    0.245563548    0.056401730    0.124898904
 490   Q   :   -0.193536174    0.057948247    0.137258081
 491   Q   :   -0.143417363   -0.210417192    0.004276016
 492   Q   :    0.264414592    0.021737784   -0.066564038
 493   Q   :   -0.115741930    0.183293463    0.065444297
 494   Q   :   -0.203605249   -0.184657332    0.120924404
 495   Q   :    0.104603307   -0.050698403   -0.281026125
 496   Q   :    0.100547582    0.236582976    0.161428285
 497   Q   :    0.235609793    0.138669798   -0.077936040
 498   Q   :   -0.203968241   -0.054542250   -0.172697979
 499   Q   :   -0.018962944   -0.083617377    0.243934180
 500   Q   :   -0.244334555   -0.096722924   -0.056673380
 501   Q   :    0.226636393    0.012590666   -0.203036349
 502   Q   :    0.016352940    0.090101510    0.254591486
 503   Q   :    0.025558130    0.158707261   -0.247561282
 504   Q   :    0.209510968    0.024202298    0.209254084
 505   Q   :   -0.236101805   -0.195665277    0.043413661
 506   Q   :    0.090996612    0.035903584    0.275216989
 507   Q   :    0.050484263   -0.253154106   -0.167515225
 508   Q   :   -0.145169454    0.216133154   -0.117431180
 509   Q   :    0.074333875    0.253004257    0.017470985
 510   Q   :   -0.191918660   -0.145180081    0.074220453
 511   Q   :    0.107903358   -0.110659697   -0.086691604
 512   Q   :    0.154670088    0.162930861   -0.085271939
 513   Q   :    0.058574646   -0.287321084    0.070372567
 514   Q   :   -0.212522462    0.121308047    0.026444127
 515   Q   :    0.261263247    0.055273809   -0.078888588
 516   Q   :   -0.091860297   -0.274865267    0.102822146
 517   Q   :   -0.169472113    0.217807985   -0.004357661
 518   Q   :    0.173738197    0.104092097   -0.251881730
 519   Q   :    0.020653032   -0.267132667    0.098295360
 520   Q   :   -0.182817937    0.173737847    0.155883987
 521   Q   :   -0.176988630   -0.169398950   -0.081387405
 522   Q   :    0.228950543   -0.035881084    0.116063267
 523   Q   :   -0.054941083    0.212009940   -0.037227836
 524   Q   :    0.186370993   -0.144182217   -0.077330616
 525   Q   :   -0.140307173   -0.020354304    0.237678706
 526   Q   :   -0.057308166    0.153392218   -0.158311342
 527   Q   :   -0.062915798   -0.069796141   -0.302517986
 528   Q   :   -0.187434220    0.140231474    0.166583527
 529   Q   :    0.256680462   -0.074376053    0.138048861
 530   Q   :   -0.054991195   -0.277050943   -0.049617856
 531   Q   :   -0.146699256    0.180672542   -0.057631297
 532   Q   :    0.198533683    0.090315613    0.111969259
 533   Q   :   -0.037791054    0.182967275    0.202566386
 534   Q   :   -0.030539741    0.096956296   -0.290469417
 535   Q   :    0.072310580   -0.280375690    0.084520980
 536   Q   :    0.200645095    0.202857146    0.107157068
 537   Q   :   -0.258969906    0.093347983   -0.094023912
 538   Q   :    0.059023906   -0.307341565   -0.007598149
 539   Q   :   -0.128402590    0.046930308   -0.243460083
 540   Q   :   -0.053034403   -0.177140212    0.171691719
 541   Q   :    0.176073554    0.138156419    0.068501176
 542   Q   :   -0.116464782   -0.167314666    0.179965743
 543   Q   :   -0.111179898    0.253357841   -0.082601774
 544   Q   :    0.237368497   -0.089361913   -0.083816319
 545   Q   :   -0.115203061    0.126291622   -0.251627429
 546   Q   :    0.301515145    0.022383661    0.045207174
 547   Q   :   -0.171774205   -0.153798260    0.201167119
 548   Q   :    0.048736811    0.147199276    0.221094506
 549   Q   :   -0.022270037   -0.313207939   -0.039974397
 550   Q   :   -0.030179884    0.160830270   -0.183783794
 551   Q   :    0.251109017   -0.159492976    0.034985698
 552   Q   :   -0.019730913    0.255209886   -0.072488639
 553   Q   :   -0.230758779   -0.084548535    0.035000474
 554   Q   :    0.033891209    0.218328901    0.194599227
 555   Q   :   -0.141666262   -0.201996196    0.027148871
 556   Q   :    0.103505877   -0.004365755   -0.206360394
 557   Q   :    0.145813759    0.108746811   -0.196249958
 558   Q   :   -0.247905893    0.006919494    0.051817058
 559   Q   :    0.108179067   -0.094140586    0.155732396
 560   Q   :   -0.244845623   -0.031993437    0.139602831
 561   Q   :    0.173915624    0.196822778   -0.008090770
 562   Q   :    0.057739329   -0.167982589   -0.132159368
 563   Q   :   -0.240221322    0.078629809    0.124160046
 564   Q   :    0.220847734    0.128143990   -0.050298763
 565   Q   :    0.029801866   -0.201344279   -0.073303223
 566   Q   :   -0.104779985   -0.240674043   -0.095482633
 567   Q   :    0.001897391    0.248351323   -0.127694259
 568   Q   :    0.113676538   -0.002388411    0.217288322
 569   Q   :   -0.011917969    0.233424383    0.168944509
 570   Q   :    0.263309774   -0.086087758   -0.154059149
 571   Q   :   -0.248109075   -0.147634156   -0.019263001
 572   Q   :   -0.118262145    0.057142052    0.249401985
 573   Q   :    0.265038145   -0.072879685   -0.041197120
 574   Q   :   -0.143030729    0.013144005   -0.214147732
 575   Q   :    0.238220704    0.069694992   -0.069261734
 576   Q   :   -0.225669065    0.012949963   -0.145863147
 577   Q   :   -0.024643927   -0.084526219    0.217814316
 578   Q   :   -0.090338710    0.228332581   -0.094128131
 579   Q   :    0.231844047   -0.055840176    0.135004806
 580   Q   :   -0.143215079   -0.181385510   -0.031805812
 581   Q   :   -0.037008757   -0.045413553    0.254912502
 582   Q   :   -0.137239286    0.147012289   -0.166480044
 583   Q   :    0.169771315   -0.096529546   -0.084626230
 584   Q   :   -0.153713378   -0.039620371    0.235953568
 585   Q   :   -0.063170769   -0.092182275   -0.227460970
 586   Q   :    0.213162319    0.121837032   -0.003263317
 587   Q   :   -0.095861146    0.102204709    0.199935479
 588   Q   :    0.024718209   -0.270264708   -0.087699680
 589   Q   :    0.059436718    0.159550033   -0.117642734
 590   Q   :   -0.267936815    0.011936414   -0.067756276
 591   Q   :    0.095928864   -0.150799117    0.203347451
 592   Q   :    0.154408495    0.143739106   -0.137498516
 593   Q   :   -0.153372503   -0.212064377    0.065480224
 594   Q   :   -0.155642946    0.234192666   -0.170733088
 595   Q   :    0.305879816   -0.013167200    0.103974171
 596   Q   :   -0.169963993    0.171310707    0.132462494
 597   Q   :   -0.069725168   -0.154551704   -0.215502653
 598   Q   :    0.240376206   -0.012077960    0.080564169
 599   Q   :   -0.272850600    0.036526733   -0.091559893
 600   Q   :    0.065404405   -0.211034713    0.203878140
 601   Q   :    0.200591546    0.165246729   -0.105905113
 602   Q   :    0.167081158    0.189539470    0.134330271
 603   Q   :   -0.212841392   -0.142873320    0.117181926
 604   Q   :    0.039542282   -0.053321337   -0.249084676
 605   Q   :   -0.060538622   -0.273088884   -0.073946047
 606   Q   :    0.142856995    0.088164341    0.263915397
 607   Q   :   -0.086720523    0.177746703   -0.185252613
 608   Q   :   -0.051589841   -0.087377738   -0.239474095
 609   Q   :   -0.141034519    0.137484928    0.167593647
 610   Q   :    0.176178542   -0.054899591    0.076552463
 611   Q   :    0.196128467   -0.047086478   -0.209375410
 612   Q   :    0.022525498   -0.020607910    0.224903536
 613   Q   :   -0.209549048    0.062075548   -0.030084079
 614   Q   :    0.130312835   -0.157148215   -0.155747177
 615   Q   :   -0.023811335    0.292959855   -0.021020110
 616   Q   :   -0.104998130   -0.139845866    0.176718346
 617   Q   :   -0.007171743   -0.183799004   -0.205430305
 618   Q   :   -0.131032808   -0.060464064    0.262609998
 619   Q   :    0.137538447    0.244573655   -0.067129319
 620   Q   :   -0.227748126    0.096963532   -0.008125170
 621   Q   :    0.107282390   -0.234091464    0.135772722
 622   Q   :    0.136042929    0.143744550   -0.125401466
 623   Q   :    0.111793833   -0.244329871    0.024326082
 624   Q   :   -0.225545215    0.067767654   -0.168369943
 625   Q   :    0.111514059    0.182294026    0.139105827
 626   Q   :   -0.236321568   -0.169463316   -0.061737735
 627   Q   :    0.066342535    0.100421381    0.256498851
 628   Q   :    0.175491023    0.059039537   -0.198548030
 629   Q   :    0.166362143   -0.052559053    0.203190425
 630   Q   :   -0.075561650    0.250249940   -0.071807986
 631   Q   :   -0.091389241   -0.194402690   -0.129769228

Difference to translation invariance:
           :   -0.0004539353    0.0002556058    0.0001654040

Difference to rotation invariance:
           :   -0.0100195048   -0.0175043312    0.0121823231

Norm of the cartesian gradient     ...    6.3401838943
RMS gradient                       ...    0.1457224779
MAX gradient                       ...    0.3132079390

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

Total SCF gradient time            ...      131.130 sec

One electron gradient       ....      20.130 sec  ( 15.4%)
RI-J Coulomb gradient       ....       7.101 sec  (  5.4%)
COSX gradient               ....      77.259 sec  ( 58.9%)
XC gradient                 ....      11.938 sec  (  9.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 571.2 MB

                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final021.orca.gbw
Electron density                                ... final021.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.242798, 20.204008 21.247768)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.72955      -0.59372       1.83588
Nuclear contribution   :     -9.25629     -12.23315     -13.62532
                        -----------------------------------------
Total Dipole Moment    :     -9.98583     -12.82687     -11.78944
                        -----------------------------------------
Magnitude (a.u.)       :     20.08075
Magnitude (Debye)      :     51.04120



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002418     0.001856     0.001642 
Rotational constants in MHz :    72.496024    55.639929    49.235797 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -11.131643    13.644257     9.651795 
x,y,z [Debye]:   -28.294387    34.680945    24.532912 

 

Timings for individual modules:

Sum of individual times         ...      602.842 sec (=  10.047 min)
GTO integral calculation        ...       10.910 sec (=   0.182 min)   1.8 %
SCF iterations                  ...      456.478 sec (=   7.608 min)  75.7 %
SCF Gradient evaluation         ...      135.454 sec (=   2.258 min)  22.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 10 minutes 9 seconds 785 msec
