
                                 *****************
                                 * 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 = final044.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.09  11  11.82  #1
| 28>   H  9.58  10.33  11.08  #2
| 29>   H  9.33  11.77  12.21  #3
| 30>   C  11.33  11.65  11.14  #4
| 31>   H  11.31  12.74  11.39  #5
| 32>   H  12.25  11.24  11.54  #6
| 33>   C  11.22  11.5  9.59  #7
| 34>   H  12.06  12.04  9.11  #8
| 35>   H  10.37  12.04  9.34  #9
| 36>   C  11.15  10.08  9.08  #10
| 37>   H  11.13  9.46  9.97  #11
| 38>   H  11.97  9.87  8.38  #12
| 39>   O  9.93  9.82  8.47  #13
| 40>   H  9.84  8.83  8.46  #14
| 41>   O  10.52  10.19  12.95  #15
| 42>   H  9.75  9.67  13.19  #16
| 43>   O  11.53  13.52  6.55  #17
| 44>   H  11.76  13.5  5.58  #18
| 45>   H  11.26  12.58  6.68  #19
| 46>   O  8.61  14.43  12.11  #20
| 47>   H  8.94  14.11  12.92  #21
| 48>   H  9.11  15.23  11.88  #22
| 49>   O  13.05  8.43  12.08  #23
| 50>   H  13.71  7.81  12.4  #24
| 51>   H  12.58  8.87  12.8  #25
| 52>   O  10.8  15.64  10.66  #26
| 53>   H  11.62  15.46  10.2  #27
| 54>   H  10.89  16.58  10.72  #28
| 55>   O  10.49  6.58  6.06  #29
| 56>   H  10.02  6.8  6.88  #30
| 57>   H  11.1  7.33  5.71  #31
| 58>   O  14.85  6.41  13.02  #32
| 59>   H  15.64  6.81  13.4  #33
| 60>   H  15.04  6.39  12.03  #34
| 61>   O  13.59  13.12  13.13  #35
| 62>   H  12.93  13.74  12.74  #36
| 63>   H  14.17  12.67  12.48  #37
| 64>   O  9.69  7.03  9.01  #38
| 65>   H  8.85  6.56  9.07  #39
| 66>   H  10.31  6.62  9.59  #40
| 67>   O  14.62  11.84  11.04  #41
| 68>   H  14.46  11.04  10.52  #42
| 69>   H  14.23  12.53  10.55  #43
| 70>   O  11.09  6.86  14.84  #44
| 71>   H  10.4  7.41  14.37  #45
| 72>   H  11.83  7.4  14.67  #46
| 73>   O  14.77  9.78  6.83  #47
| 74>   H  14.57  9.1  7.5  #48
| 75>   H  14.2  9.57  6.09  #49
| 76>   O  13.15  9.02  14.78  #50
| 77>   H  12.75  9.51  15.53  #51
| 78>   H  14.03  8.75  15.16  #52
| 79>   O  12.39  8.67  5.66  #53
| 80>   H  11.97  9.53  5.46  #54
| 81>   H  12.57  8.32  4.77  #55
| 82>   O  15.94  9.73  13.2  #56
| 83>   H  16.33  10.54  12.91  #57
| 84>   H  15.01  9.96  12.93  #58
| 85>   O  7.84  11.36  7.98  #59
| 86>   H  8.51  10.78  8.36  #60
| 87>   H  7.63  11.95  8.74  #61
| 88>   O  11.53  12.79  3.62  #62
| 89>   H  11.78  11.87  3.69  #63
| 90>   H  11.17  12.92  2.72  #64
| 91>   O  8.73  6.89  3.95  #65
| 92>   H  9.28  7.02  4.75  #66
| 93>   H  8.08  7.62  4  #67
| 94>   O  10.1  18.36  10.33  #68
| 95>   H  9.26  18.56  9.84  #69
| 96>   H  10.41  19.19  10.71  #70
| 97>   O  8.86  3.89  6.71  #71
| 98>   H  9.35  4.34  6.02  #72
| 99>   H  8.55  3.04  6.35  #73
|100>   O  11.77  15.25  13.38  #74
|101>   H  11.67  15.57  12.48  #75
|102>   H  11.78  15.95  13.99  #76
|103>   O  13.06  5.18  7.17  #77
|104>   H  12.32  5.58  6.71  #78
|105>   H  12.73  4.75  8.01  #79
|106>   O  11.87  6.47  10.85  #80
|107>   H  12.14  7.34  11.29  #81
|108>   H  11.51  5.98  11.59  #82
|109>   O  6.43  15.78  12.71  #83
|110>   H  6.51  16.44  12.03  #84
|111>   H  7.08  15.2  12.34  #85
|112>   O  8.45  13.83  6.84  #86
|113>   H  8.03  13.02  7.08  #87
|114>   H  9.36  13.6  6.54  #88
|115>   O  7.19  13.1  10  #89
|116>   H  7  12.8  10.89  #90
|117>   H  7.95  13.68  10.13  #91
|118>   O  12.8  14.91  8.8  #92
|119>   H  12.56  14.26  8.09  #93
|120>   H  13.74  14.92  9.02  #94
|121>   O  12.96  15.2  3.73  #95
|122>   H  12.52  14.28  3.78  #96
|123>   H  12.84  15.38  2.8  #97
|124>   O  8.75  7.89  13.37  #98
|125>   H  8.26  7.39  12.69  #99
|126>   H  7.89  8.31  13.79  #100
|127>   O  14.83  9.36  9.99  #101
|128>   H  14.08  8.76  10.37  #102
|129>   H  15.64  8.94  10.35  #103
|130>   O  11.79  17.43  8.17  #104
|131>   H  11.09  17.71  8.86  #105
|132>   H  12.07  16.56  8.5  #106
|133>   O  10.54  10.9  5.78  #107
|134>   H  10.18  10.44  6.53  #108
|135>   H  9.86  11.1  5.17  #109
|136>   Q  0.6645  9.34$  5.13$  16.98$
|137>   Q  0.6645  10.8$  4.66$  17.16$
|138>   Q  -1.3290  10$  4.75$  17.38$
|139>   Q  0.6645  2.38$  5.78$  7.17$
|140>   Q  0.6645  1.75$  7.13$  7.51$
|141>   Q  -1.3290  2.24$  6.6$  7.06$
|142>   Q  0.6645  10.94$  3.99$  13.32$
|143>   Q  0.6645  10.72$  5.47$  13.71$
|144>   Q  -1.3290  10.88$  4.84$  13.18$
|145>   Q  0.6645  5.14$  15.61$  5.37$
|146>   Q  0.6645  4.25$  16.32$  6.53$
|147>   Q  -1.3290  4.58$  16.2$  5.74$
|148>   Q  0.6645  5.97$  5.55$  19.81$
|149>   Q  0.6645  6.05$  6.61$  20.8$
|150>   Q  -1.3290  5.65$  6.13$  20.26$
|151>   Q  0.6645  14.68$  2.37$  11.08$
|152>   Q  0.6645  13.83$  3.57$  11.5$
|153>   Q  -1.3290  14.53$  3.16$  11.24$
|154>   Q  0.6645  6.17$  11.06$  13.38$
|155>   Q  0.6645  5.13$  11.44$  14.46$
|156>   Q  -1.3290  5.88$  11.36$  14.12$
|157>   Q  0.6645  20.26$  12.12$  13.84$
|158>   Q  0.6645  20.45$  12.43$  12.34$
|159>   Q  -1.3290  20.55$  12.56$  13.16$
|160>   Q  0.6645  7.07$  18.85$  6.41$
|161>   Q  0.6645  7.11$  19.44$  7.83$
|162>   Q  -1.3290  6.76$  19.04$  7.17$
|163>   Q  0.6645  2.82$  13.35$  12.23$
|164>   Q  0.6645  1.2$  13.63$  12.52$
|165>   Q  -1.3290  1.92$  13.26$  12.16$
|166>   Q  0.6645  18.05$  7.7$  16.77$
|167>   Q  0.6645  19.67$  7.48$  16.64$
|168>   Q  -1.3290  18.89$  7.9$  16.79$
|169>   Q  0.6645  7.53$  19.79$  9.71$
|170>   Q  0.6645  8.92$  20.56$  9.37$
|171>   Q  -1.3290  8.2$  20.03$  9.24$
|172>   Q  0.6645  7.03$  0.78$  10.45$
|173>   Q  0.6645  7.14$  -0.16$  11.73$
|174>   Q  -1.3290  7.19$  0.59$  11.28$
|175>   Q  0.6645  6.23$  17.95$  10.35$
|176>   Q  0.6645  7.16$  17.01$  9.64$
|177>   Q  -1.3290  6.82$  17.38$  10.3$
|178>   Q  0.6645  15.37$  9.59$  0.85$
|179>   Q  0.6645  15.6$  10.55$  -0.39$
|180>   Q  -1.3290  15.23$  10.26$  0.35$
|181>   Q  0.6645  17.63$  17.53$  15.27$
|182>   Q  0.6645  18.83$  18.33$  15$
|183>   Q  -1.3290  18.39$  17.6$  15.06$
|184>   Q  0.6645  8.32$  14.9$  17.32$
|185>   Q  0.6645  7.17$  15.34$  16.49$
|186>   Q  -1.3290  7.52$  14.91$  17.12$
|187>   Q  0.6645  5.43$  7.2$  4.91$
|188>   Q  0.6645  6.02$  7.83$  6.14$
|189>   Q  -1.3290  5.62$  7.23$  5.71$
|190>   Q  0.6645  21.14$  13.67$  9.57$
|191>   Q  0.6645  19.79$  14.08$  10.34$
|192>   Q  -1.3290  20.61$  13.84$  10.23$
|193>   Q  0.6645  15.17$  12.06$  1.11$
|194>   Q  0.6645  14.88$  12.89$  2.34$
|195>   Q  -1.3290  15.06$  12.77$  1.53$
|196>   Q  0.6645  3.62$  6.7$  3.53$
|197>   Q  0.6645  4.99$  6.67$  2.69$
|198>   Q  -1.3290  4.29$  7.03$  3.09$
|199>   Q  0.6645  14.86$  19.23$  14.19$
|200>   Q  0.6645  15.44$  17.93$  13.53$
|201>   Q  -1.3290  15.38$  18.77$  13.7$
|202>   Q  0.6645  3.23$  18.59$  15.84$
|203>   Q  0.6645  4.75$  18.16$  16.04$
|204>   Q  -1.3290  4.05$  18.6$  15.68$
|205>   Q  0.6645  13.09$  6.7$  2.53$
|206>   Q  0.6645  14.22$  7.85$  2.7$
|207>   Q  -1.3290  13.42$  7.47$  2.79$
|208>   Q  0.6645  10.21$  21.92$  6.25$
|209>   Q  0.6645  8.8$  21.98$  5.7$
|210>   Q  -1.3290  9.44$  21.61$  6.12$
|211>   Q  0.6645  14.87$  1.48$  8.29$
|212>   Q  0.6645  15.02$  2.99$  8.36$
|213>   Q  -1.3290  14.99$  2.28$  7.97$
|214>   Q  0.6645  19.48$  8.38$  8.96$
|215>   Q  0.6645  18.71$  8.35$  10.34$
|216>   Q  -1.3290  19.4$  8.39$  9.82$
|217>   Q  0.6645  17.87$  18.66$  11.02$
|218>   Q  0.6645  17.6$  18.67$  12.59$
|219>   Q  -1.3290  18.06$  18.75$  11.88$
|220>   Q  0.6645  18.18$  13.35$  1.52$
|221>   Q  0.6645  16.84$  12.72$  1.9$
|222>   Q  -1.3290  17.67$  12.84$  1.96$
|223>   Q  0.6645  19.55$  9.43$  14.13$
|224>   Q  0.6645  20.09$  8.85$  12.81$
|225>   Q  -1.3290  19.98$  8.88$  13.65$
|226>   Q  0.6645  12.06$  0.38$  9.77$
|227>   Q  0.6645  13.2$  -0.46$  9.04$
|228>   Q  -1.3290  12.75$  0.25$  9.25$
|229>   Q  0.6645  5.7$  12.28$  3.91$
|230>   Q  0.6645  5.89$  12.46$  5.51$
|231>   Q  -1.3290  6.12$  12.39$  4.67$
|232>   Q  0.6645  5.42$  5.14$  5.97$
|233>   Q  0.6645  6.19$  3.89$  5.86$
|234>   Q  -1.3290  5.5$  4.33$  5.95$
|235>   Q  0.6645  18.9$  11.32$  15.43$
|236>   Q  0.6645  18.28$  12.01$  14.16$
|237>   Q  -1.3290  18.76$  11.44$  14.6$
|238>   Q  0.6645  5.71$  16.47$  16.96$
|239>   Q  0.6645  6.04$  17.78$  17.84$
|240>   Q  -1.3290  5.57$  17.07$  17.58$
|241>   Q  0.6645  7.34$  3.77$  19.23$
|242>   Q  0.6645  8.38$  4.94$  18.91$
|243>   Q  -1.3290  7.74$  4.54$  19.3$
|244>   Q  0.6645  6.72$  1.36$  5.4$
|245>   Q  0.6645  7.58$  2.36$  4.43$
|246>   Q  -1.3290  7.29$  2$  5.18$
|247>   Q  0.6645  18.6$  14.59$  13.14$
|248>   Q  0.6645  17.64$  13.84$  12.47$
|249>   Q  -1.3290  18.07$  14.51$  12.56$
|250>   Q  0.6645  4.42$  9.57$  6.87$
|251>   Q  0.6645  3.01$  9.44$  6.73$
|252>   Q  -1.3290  3.66$  9.66$  7.13$
|253>   Q  0.6645  12.87$  8.23$  21$
|254>   Q  0.6645  14.34$  8.58$  20.63$
|255>   Q  -1.3290  13.68$  8.08$  20.75$
|256>   Q  0.6645  7.19$  9.46$  17.44$
|257>   Q  0.6645  6.95$  8.04$  17.39$
|258>   Q  -1.3290  7.44$  8.72$  17.41$
|259>   Q  0.6645  2.67$  12.07$  14.92$
|260>   Q  0.6645  3.48$  11.47$  15.86$
|261>   Q  -1.3290  3.38$  11.94$  15.24$
|262>   Q  0.6645  3.17$  10.48$  10.75$
|263>   Q  0.6645  3.65$  10.27$  9.22$
|264>   Q  -1.3290  3.67$  10.6$  10.02$
|265>   Q  0.6645  13.61$  15.54$  17.35$
|266>   Q  0.6645  12.14$  15.81$  17$
|267>   Q  -1.3290  12.86$  15.92$  17.41$
|268>   Q  0.6645  1.71$  6.06$  12.55$
|269>   Q  0.6645  1.53$  7.1$  11.54$
|270>   Q  -1.3290  1.92$  6.45$  11.87$
|271>   Q  0.6645  17.74$  14$  17.96$
|272>   Q  0.6645  16.8$  12.82$  18.53$
|273>   Q  -1.3290  17.04$  13.63$  18.28$
|274>   Q  0.6645  1.88$  13.22$  9.89$
|275>   Q  0.6645  1.5$  14.33$  8.93$
|276>   Q  -1.3290  1.59$  13.54$  9.18$
|277>   Q  0.6645  14.77$  6.22$  9.35$
|278>   Q  0.6645  13.55$  6.23$  10.28$
|279>   Q  -1.3290  14.36$  6.33$  10.09$
|280>   Q  0.6645  4.66$  19.31$  12.89$
|281>   Q  0.6645  4.78$  18.18$  13.99$
|282>   Q  -1.3290  4.92$  18.56$  13.23$
|283>   Q  0.6645  17.13$  11.29$  4.76$
|284>   Q  0.6645  16.2$  10.15$  5.46$
|285>   Q  -1.3290  16.58$  10.6$  4.81$
|286>   Q  0.6645  17$  13.61$  4.43$
|287>   Q  0.6645  16.16$  14.66$  5.3$
|288>   Q  -1.3290  16.5$  13.89$  5.1$
|289>   Q  0.6645  7.65$  5.03$  7.78$
|290>   Q  0.6645  6.39$  5.72$  8.32$
|291>   Q  -1.3290  7.2$  5.48$  8.33$
|292>   Q  0.6645  10.19$  17.64$  16.13$
|293>   Q  0.6645  9.28$  17.65$  17.48$
|294>   Q  -1.3290  9.46$  17.74$  16.63$
|295>   Q  0.6645  7.7$  15.03$  5.33$
|296>   Q  0.6645  6.95$  14.49$  4.11$
|297>   Q  -1.3290  7.31$  15.07$  4.56$
|298>   Q  0.6645  19$  14.51$  7.42$
|299>   Q  0.6645  19.36$  13.06$  7.32$
|300>   Q  -1.3290  19.53$  13.86$  7.28$
|301>   Q  0.6645  11.88$  5.4$  1$
|302>   Q  0.6645  12.79$  4.28$  1.54$
|303>   Q  -1.3290  12.31$  4.97$  1.6$
|304>   Q  0.6645  17.85$  7.33$  11.91$
|305>   Q  0.6645  17.04$  8.5$  12$
|306>   Q  -1.3290  17.51$  7.99$  11.57$
|307>   Q  0.6645  16.53$  8.31$  15.17$
|308>   Q  0.6645  16.01$  7.37$  16.14$
|309>   Q  -1.3290  16.07$  8.13$  15.84$
|310>   Q  0.6645  5.76$  3.86$  13.61$
|311>   Q  0.6645  5.77$  3.85$  12.17$
|312>   Q  -1.3290  6.04$  4.13$  12.89$
|313>   Q  0.6645  3.64$  9.48$  17.49$
|314>   Q  0.6645  2.61$  10.61$  17.75$
|315>   Q  -1.3290  3.33$  10.29$  17.46$
|316>   Q  0.6645  10.51$  12.03$  18.59$
|317>   Q  0.6645  9.7$  11.63$  17.42$
|318>   Q  -1.3290  10.06$  11.52$  18.16$
|319>   Q  0.6645  18.75$  9.79$  7.35$
|320>   Q  0.6645  18.74$  8.31$  6.69$
|321>   Q  -1.3290  18.98$  8.95$  7.22$
|322>   Q  0.6645  16.64$  11.94$  11.22$
|323>   Q  0.6645  18.21$  11.76$  11.48$
|324>   Q  -1.3290  17.38$  11.9$  11.64$
|325>   Q  0.6645  15.89$  2.4$  5.9$
|326>   Q  0.6645  17.23$  1.74$  5.47$
|327>   Q  -1.3290  16.56$  2.28$  5.39$
|328>   Q  0.6645  9.2$  3.62$  8.51$
|329>   Q  0.6645  8.86$  3.77$  10.06$
|330>   Q  -1.3290  9.23$  3.45$  9.36$
|331>   Q  0.6645  6.44$  3.54$  10.02$
|332>   Q  0.6645  4.91$  3.71$  10.06$
|333>   Q  -1.3290  5.65$  3.37$  10.28$
|334>   Q  0.6645  17.36$  3.94$  4.52$
|335>   Q  0.6645  18.6$  4.71$  3.91$
|336>   Q  -1.3290  17.82$  4.35$  3.92$
|337>   Q  0.6645  12.68$  2.5$  13.86$
|338>   Q  0.6645  11.4$  1.57$  13.96$
|339>   Q  -1.3290  11.85$  2.3$  13.8$
|340>   Q  0.6645  11.96$  14.54$  19.42$
|341>   Q  0.6645  10.67$  13.97$  20.16$
|342>   Q  -1.3290  11.23$  14.11$  19.51$
|343>   Q  0.6645  6.56$  9.61$  11.2$
|344>   Q  0.6645  5.52$  10.71$  10.8$
|345>   Q  -1.3290  6.22$  10.39$  11.15$
|346>   Q  0.6645  11.54$  10.42$  20.98$
|347>   Q  0.6645  12.93$  10.94$  21.49$
|348>   Q  -1.3290  12.07$  10.92$  21.45$
|349>   Q  0.6645  9.82$  16.06$  2.41$
|350>   Q  0.6645  8.56$  16.22$  3.32$
|351>   Q  -1.3290  9.18$  16.49$  2.79$
|352>   Q  0.6645  7.94$  11.64$  4.26$
|353>   Q  0.6645  8.51$  11.75$  2.97$
|354>   Q  -1.3290  8.47$  11.4$  3.71$
|355>   Q  0.6645  8.37$  5.77$  14.53$
|356>   Q  0.6645  8.44$  4.34$  14.89$
|357>   Q  -1.3290  8.44$  5.14$  15.09$
|358>   Q  0.6645  14.45$  15.63$  4.68$
|359>   Q  0.6645  15.3$  16.75$  4.39$
|360>   Q  -1.3290  15.04$  16.12$  4.87$
|361>   Q  0.6645  2.88$  3.91$  8.07$
|362>   Q  0.6645  3.8$  3.68$  6.72$
|363>   Q  -1.3290  3.08$  3.62$  7.25$
|364>   Q  0.6645  19.59$  9.61$  3.64$
|365>   Q  0.6645  21.07$  9.25$  3.77$
|366>   Q  -1.3290  20.28$  9.12$  3.51$
|367>   Q  0.6645  2.9$  13.2$  5.8$
|368>   Q  0.6645  2.27$  13.27$  4.38$
|369>   Q  -1.3290  2.26$  13.21$  5.24$
|370>   Q  0.6645  15.13$  11.47$  4.14$
|371>   Q  0.6645  13.75$  11.11$  3.41$
|372>   Q  -1.3290  14.33$  11.6$  3.82$
|373>   Q  0.6645  11.97$  20.08$  4.48$
|374>   Q  0.6645  12.06$  18.62$  4.91$
|375>   Q  -1.3290  12.34$  19.36$  4.59$
|376>   Q  0.6645  14.67$  18.21$  10.94$
|377>   Q  0.6645  15$  19.22$  11.93$
|378>   Q  -1.3290  14.68$  18.99$  11.19$
|379>   Q  0.6645  8.07$  15.4$  7.55$
|380>   Q  0.6645  7.47$  16.8$  7.33$
|381>   Q  -1.3290  7.58$  16.06$  7.72$
|382>   Q  0.6645  5.88$  5.34$  16.87$
|383>   Q  0.6645  6.84$  6.28$  16.2$
|384>   Q  -1.3290  6.12$  6.07$  16.61$
|385>   Q  0.6645  13.32$  18.83$  7.91$
|386>   Q  0.6645  13.23$  19.99$  6.89$
|387>   Q  -1.3290  13.6$  19.49$  7.49$
|388>   Q  0.6645  1.55$  5.66$  3.97$
|389>   Q  0.6645  2.02$  6.55$  5.2$
|390>   Q  -1.3290  1.84$  6.37$  4.37$
|391>   Q  0.6645  5.56$  7.92$  14.28$
|392>   Q  0.6645  6.2$  9.4$  14.56$
|393>   Q  -1.3290  6.16$  8.51$  14.48$
|394>   Q  0.6645  10.65$  4.58$  20.7$
|395>   Q  0.6645  12.01$  4.84$  20.08$
|396>   Q  -1.3290  11.4$  4.96$  20.62$
|397>   Q  0.6645  4.13$  12.32$  7.87$
|398>   Q  0.6645  4.34$  13.78$  7.39$
|399>   Q  -1.3290  4.37$  12.93$  7.31$
|400>   Q  0.6645  3.66$  17.05$  12.29$
|401>   Q  0.6645  2.99$  16.22$  13.41$
|402>   Q  -1.3290  3.03$  16.63$  12.68$
|403>   Q  0.6645  0.59$  8.44$  14.07$
|404>   Q  0.6645  1.24$  9.09$  15.3$
|405>   Q  -1.3290  1.23$  8.67$  14.58$
|406>   Q  0.6645  8.74$  2.31$  15.96$
|407>   Q  0.6645  7.32$  2.17$  15.28$
|408>   Q  -1.3290  8.17$  2.26$  15.33$
|409>   Q  0.6645  11.04$  12.37$  15.28$
|410>   Q  0.6645  12.44$  12.57$  14.6$
|411>   Q  -1.3290  11.87$  12.6$  15.24$
|412>   Q  0.6645  9.6$  6.88$  2.25$
|413>   Q  0.6645  9.93$  5.89$  1.06$
|414>   Q  -1.3290  9.73$  6.62$  1.44$
|415>   Q  0.6645  14.46$  6.19$  7.25$
|416>   Q  0.6645  15.55$  7.23$  7.02$
|417>   Q  -1.3290  15.03$  6.75$  7.48$
|418>   Q  0.6645  17.15$  5.26$  16.29$
|419>   Q  0.6645  15.77$  5.03$  15.58$
|420>   Q  -1.3290  16.41$  5.5$  15.93$
|421>   Q  0.6645  15.9$  4.65$  10.06$
|422>   Q  0.6645  16.53$  5.19$  8.87$
|423>   Q  -1.3290  16.39$  4.58$  9.39$
|424>   Q  0.6645  4.69$  3.39$  18.63$
|425>   Q  0.6645  5.34$  3.15$  17.16$
|426>   Q  -1.3290  5.25$  3.45$  17.98$
|427>   Q  0.6645  10.03$  16.2$  19.6$
|428>   Q  0.6645  10.23$  17.68$  20.01$
|429>   Q  -1.3290  9.94$  17.02$  19.57$
|430>   Q  0.6645  12.04$  10.57$  1.83$
|431>   Q  0.6645  12.53$  9.32$  2.51$
|432>   Q  -1.3290  12.33$  10.12$  2.49$
|433>   Q  0.6645  14.32$  4.89$  13.75$
|434>   Q  0.6645  13.48$  4.3$  14.85$
|435>   Q  -1.3290  14.05$  4.27$  14.25$
|436>   Q  0.6645  13.8$  21.22$  14.23$
|437>   Q  0.6645  13.59$  20.73$  15.55$
|438>   Q  -1.3290  13.54$  20.67$  14.75$
|439>   Q  0.6645  5.46$  11.82$  1.42$
|440>   Q  0.6645  6.64$  12.76$  1.71$
|441>   Q  -1.3290  5.83$  12.51$  1.76$
|442>   Q  0.6645  5.52$  1.14$  15.48$
|443>   Q  0.6645  4.65$  2.38$  15.06$
|444>   Q  -1.3290  5.34$  1.97$  15.36$
|445>   Q  0.6645  18.69$  11.39$  8.9$
|446>   Q  0.6645  17.64$  11.89$  7.95$
|447>   Q  -1.3290  18.32$  11.47$  8.17$
|448>   Q  0.6645  3.11$  14.45$  15.45$
|449>   Q  0.6645  2.76$  16.02$  15.67$
|450>   Q  -1.3290  3.16$  15.3$  15.36$
|451>   Q  0.6645  15.99$  7.88$  19.33$
|452>   Q  0.6645  17.02$  8.53$  20.3$
|453>   Q  -1.3290  16.34$  8.51$  19.79$
|454>   Q  0.6645  17.41$  6.43$  5.15$
|455>   Q  0.6645  18$  6.34$  6.33$
|456>   Q  -1.3290  17.6$  6.78$  5.84$
|457>   Q  0.6645  6.18$  16.23$  14.35$
|458>   Q  0.6645  5.03$  15.8$  15.3$
|459>   Q  -1.3290  5.81$  16.07$  15.11$
|460>   Q  0.6645  15.82$  15.66$  14.56$
|461>   Q  0.6645  16.55$  15.76$  13.22$
|462>   Q  -1.3290  15.94$  15.95$  13.74$
|463>   Q  0.6645  1.78$  11.52$  12.56$
|464>   Q  0.6645  1.79$  10.12$  13.23$
|465>   Q  -1.3290  1.96$  10.68$  12.61$
|466>   Q  0.6645  4.37$  16.47$  8.84$
|467>   Q  0.6645  4.21$  18.05$  8.53$
|468>   Q  -1.3290  4.12$  17.17$  8.42$
|469>   Q  0.6645  15.39$  11.77$  7.35$
|470>   Q  0.6645  16.16$  12.89$  6.7$
|471>   Q  -1.3290  15.91$  12.44$  7.37$
|472>   Q  0.6645  8.6$  15.61$  21.27$
|473>   Q  0.6645  7.98$  14.43$  20.63$
|474>   Q  -1.3290  8.61$  14.83$  20.97$
|475>   Q  0.6645  18.08$  16.43$  9.61$
|476>   Q  0.6645  17.96$  15.3$  10.62$
|477>   Q  -1.3290  18$  15.64$  9.84$
|478>   Q  0.6645  6.77$  10.3$  6.92$
|479>   Q  0.6645  6.6$  9.81$  5.34$
|480>   Q  -1.3290  6.5$  9.84$  6.23$
|481>   Q  0.6645  10.63$  8.18$  21.74$
|482>   Q  0.6645  10.78$  8.25$  20.21$
|483>   Q  -1.3290  10.94$  8.48$  20.99$
|484>   Q  0.6645  16.1$  10.33$  19.36$
|485>   Q  0.6645  15.09$  11.45$  19.06$
|486>   Q  -1.3290  15.81$  11.13$  19.38$
|487>   Q  0.6645  11.86$  5.5$  15.77$
|488>   Q  0.6645  12.79$  5.42$  16.94$
|489>   Q  -1.3290  12.44$  5.1$  16.26$
|490>   Q  0.6645  6.21$  10.44$  -0.27$
|491>   Q  0.6645  4.86$  10.09$  -0.6$
|492>   Q  -1.3290  5.41$  10.45$  -0.1$
|493>   Q  0.6645  7.08$  19.26$  12.95$
|494>   Q  0.6645  8.26$  18.77$  12$
|495>   Q  -1.3290  7.78$  19.31$  12.44$
|496>   Q  0.6645  14.93$  16.19$  11.99$
|497>   Q  0.6645  15.01$  15.7$  10.46$
|498>   Q  -1.3290  14.87$  16.23$  11.13$
|499>   Q  0.6645  16.95$  11.04$  16.71$
|500>   Q  0.6645  15.91$  10.17$  15.91$
|501>   Q  -1.3290  16.24$  10.89$  16.22$
|502>   Q  0.6645  0.91$  13.66$  16$
|503>   Q  0.6645  0.33$  13.05$  14.58$
|504>   Q  -1.3290  0.91$  13.25$  15.21$
|505>   Q  0.6645  11.12$  4.37$  2.84$
|506>   Q  0.6645  9.89$  3.45$  3.5$
|507>   Q  -1.3290  10.68$  3.88$  3.42$
|508>   Q  0.6645  8.54$  1.82$  17.85$
|509>   Q  0.6645  9.67$  2.9$  17.91$
|510>   Q  -1.3290  9.32$  2.11$  17.76$
|511>   Q  0.6645  8.61$  13.09$  0.81$
|512>   Q  0.6645  8.07$  11.73$  0.56$
|513>   Q  -1.3290  8.28$  12.37$  1.07$
|514>   Q  0.6645  12.7$  10.25$  17.84$
|515>   Q  0.6645  11.19$  10.06$  17.84$
|516>   Q  -1.3290  12.01$  9.8$  17.69$
|517>   Q  0.6645  11.22$  3.5$  9.62$
|518>   Q  0.6645  12.53$  2.57$  9.56$
|519>   Q  -1.3290  12.07$  3.32$  9.57$
|520>   Q  0.6645  10.11$  6.7$  18.41$
|521>   Q  0.6645  8.92$  7.69$  18.22$
|522>   Q  -1.3290  9.41$  7.12$  18.64$
|523>   Q  0.6645  10.53$  14.45$  17.3$
|524>   Q  0.6645  11.11$  14.38$  15.8$
|525>   Q  -1.3290  10.63$  14.64$  16.48$
|526>   Q  0.6645  9.32$  4.98$  11.63$
|527>   Q  0.6645  7.87$  4.72$  12$
|528>   Q  -1.3290  8.5$  5.04$  11.55$
|529>   Q  0.6645  12.11$  0.81$  7.34$
|530>   Q  0.6645  12.49$  1.28$  5.94$
|531>   Q  -1.3290  12.11$  0.77$  6.51$
|532>   Q  0.6645  15.6$  16.04$  16.67$
|533>   Q  0.6645  15.71$  14.5$  16.93$
|534>   Q  -1.3290  15.38$  15.22$  16.57$
|535>   Q  0.6645  19.39$  16.02$  14.5$
|536>   Q  0.6645  20.69$  15.12$  14.03$
|537>   Q  -1.3290  19.88$  15.32$  14.36$
|538>   Q  0.6645  16.05$  9.32$  3.14$
|539>   Q  0.6645  16.55$  8.09$  2.58$
|540>   Q  -1.3290  15.98$  8.67$  2.64$
|541>   Q  0.6645  7.87$  11.47$  15.52$
|542>   Q  0.6645  8.22$  13.02$  15.77$
|543>   Q  -1.3290  8.36$  12.17$  15.75$
|544>   Q  0.6645  9.18$  0.81$  13.84$
|545>   Q  0.6645  9.45$  -0.49$  13.03$
|546>   Q  -1.3290  9.66$  0.2$  13.46$
|547>   Q  0.6645  20.41$  11.49$  10.28$
|548>   Q  0.6645  19.6$  10.15$  10.48$
|549>   Q  -1.3290  19.81$  10.98$  10.64$
|550>   Q  0.6645  15.65$  13.82$  8.72$
|551>   Q  0.6645  16.33$  15.06$  9.44$
|552>   Q  -1.3290  15.68$  14.52$  9.23$
|553>   Q  0.6645  15.28$  18.56$  7.24$
|554>   Q  0.6645  15.55$  17.23$  6.78$
|555>   Q  -1.3290  15.76$  17.96$  7.07$
|556>   Q  0.6645  5.96$  8.84$  3.08$
|557>   Q  0.6645  7.21$  9.66$  3.49$
|558>   Q  -1.3290  6.67$  9.01$  3.51$
|559>   Q  0.6645  9.02$  4.13$  1.12$
|560>   Q  0.6645  8.63$  4.23$  -0.37$
|561>   Q  -1.3290  9.13$  4.04$  0.29$
|562>   Q  0.6645  7.87$  18.77$  16.71$
|563>   Q  0.6645  7.56$  19.68$  17.87$
|564>   Q  -1.3290  7.37$  19.24$  17.2$
|565>   Q  0.6645  13.29$  12.25$  16.82$
|566>   Q  0.6645  14.64$  11.69$  16.75$
|567>   Q  -1.3290  13.98$  11.96$  17.14$
|568>   Q  0.6645  6.31$  11.92$  16.95$
|569>   Q  0.6645  5.28$  11.04$  17.75$
|570>   Q  -1.3290  6.05$  11.29$  17.48$
|571>   Q  0.6645  3.22$  5.51$  9.94$
|572>   Q  0.6645  2.63$  4.08$  10.44$
|573>   Q  -1.3290  3.08$  4.63$  9.95$
|574>   Q  0.6645  2.41$  7.16$  15.17$
|575>   Q  0.6645  3.72$  6.52$  14.89$
|576>   Q  -1.3290  3.08$  6.72$  15.38$
|577>   Q  0.6645  9.46$  0.22$  10.69$
|578>   Q  0.6645  9.71$  1.14$  9.56$
|579>   Q  -1.3290  9.82$  0.46$  10$
|580>   Q  0.6645  -0.22$  11.16$  8.03$
|581>   Q  0.6645  1.07$  11.64$  8.94$
|582>   Q  -1.3290  0.37$  11.15$  8.71$
|583>   Q  0.6645  9.43$  18.27$  5.13$
|584>   Q  0.6645  8.81$  19.57$  5.7$
|585>   Q  -1.3290  8.88$  18.93$  5.18$
|586>   Q  0.6645  5.1$  13.17$  13.18$
|587>   Q  0.6645  5.05$  14.51$  12.51$
|588>   Q  -1.3290  4.82$  13.71$  12.63$
|589>   Q  0.6645  11.52$  12.59$  0.66$
|590>   Q  0.6645  12.32$  13.9$  0.93$
|591>   Q  -1.3290  11.64$  13.37$  0.99$
|592>   Q  0.6645  15.56$  13.45$  14.18$
|593>   Q  0.6645  16.31$  12.45$  15.09$
|594>   Q  -1.3290  16.23$  13.03$  14.48$
|595>   Q  0.6645  4.21$  14.43$  10$
|596>   Q  0.6645  5.57$  14.32$  9.34$
|597>   Q  -1.3290  4.83$  14.64$  9.48$
|598>   Q  0.6645  20.33$  5.52$  12.37$
|599>   Q  0.6645  18.76$  5.13$  12.65$
|600>   Q  -1.3290  19.49$  5.38$  12.21$
|601>   Q  0.6645  8.45$  7.39$  20.18$
|602>   Q  0.6645  8.35$  7.62$  21.68$
|603>   Q  -1.3290  8.1$  7.7$  20.87$
|604>   Q  0.6645  3.94$  6.86$  12.6$
|605>   Q  0.6645  5.1$  5.83$  13.03$
|606>   Q  -1.3290  4.61$  6.54$  13.03$
|607>   Q  0.6645  3.08$  4.73$  14.76$
|608>   Q  0.6645  3.03$  3.81$  13.63$
|609>   Q  -1.3290  3.3$  4.06$  14.36$
|610>   Q  0.6645  12.37$  18.79$  14.93$
|611>   Q  0.6645  12.55$  17.71$  16$
|612>   Q  -1.3290  12.21$  18.05$  15.32$
|613>   Q  0.6645  18.93$  14.46$  4.95$
|614>   Q  0.6645  19.2$  15.6$  4.13$
|615>   Q  -1.3290  19.14$  14.83$  4.26$
|616>   Q  0.6645  13.24$  7.25$  18.63$
|617>   Q  0.6645  12.55$  7.6$  17.42$
|618>   Q  -1.3290  12.81$  7.07$  17.96$
|619>   Q  0.6645  6.18$  7.39$  11.99$
|620>   Q  0.6645  7.24$  6.85$  11.13$
|621>   Q  -1.3290  6.74$  7.41$  11.4$
|622>   Q  0.6645  12.37$  19.74$  11.61$
|623>   Q  0.6645  11.52$  20.85$  12.37$
|624>   Q  -1.3290  11.77$  20.37$  11.71$
|625>   Q  0.6645  4.85$  12.52$  20.17$
|626>   Q  0.6645  3.65$  11.59$  19.97$
|627>   Q  -1.3290  4.09$  12.3$  19.89$
|628>   Q  0.6645  19.71$  5.05$  7.64$
|629>   Q  0.6645  18.9$  4.03$  6.95$
|630>   Q  -1.3290  19.25$  4.77$  7.02$
|631>   Q  0.6645  13.19$  3.32$  5.89$
|632>   Q  0.6645  12.4$  3.27$  4.54$
|633>   Q  -1.3290  12.93$  3$  5.15$
|634>   Q  0.6645  5.08$  7.59$  9.17$
|635>   Q  0.6645  4.38$  7.16$  7.88$
|636>   Q  -1.3290  4.71$  7.07$  8.63$
|637>   Q  0.6645  18.14$  19.13$  8.85$
|638>   Q  0.6645  17.02$  18.23$  8.49$
|639>   Q  -1.3290  17.65$  18.44$  8.97$
|640>   Q  0.6645  8.56$  5.17$  3.1$
|641>   Q  0.6645  7.19$  4.48$  2.58$
|642>   Q  -1.3290  8.08$  4.57$  2.74$
|643>   Q  0.6645  6.47$  12.59$  19.04$
|644>   Q  0.6645  7$  14.01$  18.86$
|645>   Q  -1.3290  6.7$  13.37$  19.28$
|646>   Q  0.6645  18.76$  9.84$  17.01$
|647>   Q  0.6645  19.11$  11.11$  17.96$
|648>   Q  -1.3290  18.69$  10.63$  17.34$
|649>   Q  0.6645  18.81$  7.52$  3.08$
|650>   Q  0.6645  17.93$  6.51$  2.21$
|651>   Q  -1.3290  18.19$  7.27$  2.56$
|652>   Q  0.6645  4.22$  7.22$  17.63$
|653>   Q  0.6645  4.38$  7.18$  19.23$
|654>   Q  -1.3290  4.13$  7.49$  18.45$
|655>   Q  0.6645  16.55$  3.95$  12.13$
|656>   Q  0.6645  16.43$  5.19$  13.05$
|657>   Q  -1.3290  16.76$  4.48$  12.76$
|658>   Q  0.6645  8.37$  10.79$  19.83$
|659>   Q  0.6645  8.05$  9.66$  20.81$
|660>   Q  -1.3290  8.07$  10.46$  20.57$
|661>   Q  0.6645  19.79$  11.86$  5.22$
|662>   Q  0.6645  19.04$  12.49$  3.9$
|663>   Q  -1.3290  19.17$  11.95$  4.58$
|664>   Q  0.6645  17.48$  6.49$  14.56$
|665>   Q  0.6645  18.66$  7.42$  14.22$
|666>   Q  -1.3290  17.94$  7.01$  14.09$
|667>   Q  0.6645  4.96$  3.97$  2.45$
|668>   Q  0.6645  5.21$  4.45$  3.87$
|669>   Q  -1.3290  5.34$  4.41$  3.04$
|670>   Q  0.6645  11.32$  17.14$  6.28$
|671>   Q  0.6645  11.82$  16.51$  4.88$
|672>   Q  -1.3290  11.34$  16.98$  5.42$
|673> *
|674> 
|675>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.090000   11.000000   11.820000
  H      9.580000   10.330000   11.080000
  H      9.330000   11.770000   12.210000
  C     11.330000   11.650000   11.140000
  H     11.310000   12.740000   11.390000
  H     12.250000   11.240000   11.540000
  C     11.220000   11.500000    9.590000
  H     12.060000   12.040000    9.110000
  H     10.370000   12.040000    9.340000
  C     11.150000   10.080000    9.080000
  H     11.130000    9.460000    9.970000
  H     11.970000    9.870000    8.380000
  O      9.930000    9.820000    8.470000
  H      9.840000    8.830000    8.460000
  O     10.520000   10.190000   12.950000
  H      9.750000    9.670000   13.190000
  O     11.530000   13.520000    6.550000
  H     11.760000   13.500000    5.580000
  H     11.260000   12.580000    6.680000
  O      8.610000   14.430000   12.110000
  H      8.940000   14.110000   12.920000
  H      9.110000   15.230000   11.880000
  O     13.050000    8.430000   12.080000
  H     13.710000    7.810000   12.400000
  H     12.580000    8.870000   12.800000
  O     10.800000   15.640000   10.660000
  H     11.620000   15.460000   10.200000
  H     10.890000   16.580000   10.720000
  O     10.490000    6.580000    6.060000
  H     10.020000    6.800000    6.880000
  H     11.100000    7.330000    5.710000
  O     14.850000    6.410000   13.020000
  H     15.640000    6.810000   13.400000
  H     15.040000    6.390000   12.030000
  O     13.590000   13.120000   13.130000
  H     12.930000   13.740000   12.740000
  H     14.170000   12.670000   12.480000
  O      9.690000    7.030000    9.010000
  H      8.850000    6.560000    9.070000
  H     10.310000    6.620000    9.590000
  O     14.620000   11.840000   11.040000
  H     14.460000   11.040000   10.520000
  H     14.230000   12.530000   10.550000
  O     11.090000    6.860000   14.840000
  H     10.400000    7.410000   14.370000
  H     11.830000    7.400000   14.670000
  O     14.770000    9.780000    6.830000
  H     14.570000    9.100000    7.500000
  H     14.200000    9.570000    6.090000
  O     13.150000    9.020000   14.780000
  H     12.750000    9.510000   15.530000
  H     14.030000    8.750000   15.160000
  O     12.390000    8.670000    5.660000
  H     11.970000    9.530000    5.460000
  H     12.570000    8.320000    4.770000
  O     15.940000    9.730000   13.200000
  H     16.330000   10.540000   12.910000
  H     15.010000    9.960000   12.930000
  O      7.840000   11.360000    7.980000
  H      8.510000   10.780000    8.360000
  H      7.630000   11.950000    8.740000
  O     11.530000   12.790000    3.620000
  H     11.780000   11.870000    3.690000
  H     11.170000   12.920000    2.720000
  O      8.730000    6.890000    3.950000
  H      9.280000    7.020000    4.750000
  H      8.080000    7.620000    4.000000
  O     10.100000   18.360000   10.330000
  H      9.260000   18.560000    9.840000
  H     10.410000   19.190000   10.710000
  O      8.860000    3.890000    6.710000
  H      9.350000    4.340000    6.020000
  H      8.550000    3.040000    6.350000
  O     11.770000   15.250000   13.380000
  H     11.670000   15.570000   12.480000
  H     11.780000   15.950000   13.990000
  O     13.060000    5.180000    7.170000
  H     12.320000    5.580000    6.710000
  H     12.730000    4.750000    8.010000
  O     11.870000    6.470000   10.850000
  H     12.140000    7.340000   11.290000
  H     11.510000    5.980000   11.590000
  O      6.430000   15.780000   12.710000
  H      6.510000   16.440000   12.030000
  H      7.080000   15.200000   12.340000
  O      8.450000   13.830000    6.840000
  H      8.030000   13.020000    7.080000
  H      9.360000   13.600000    6.540000
  O      7.190000   13.100000   10.000000
  H      7.000000   12.800000   10.890000
  H      7.950000   13.680000   10.130000
  O     12.800000   14.910000    8.800000
  H     12.560000   14.260000    8.090000
  H     13.740000   14.920000    9.020000
  O     12.960000   15.200000    3.730000
  H     12.520000   14.280000    3.780000
  H     12.840000   15.380000    2.800000
  O      8.750000    7.890000   13.370000
  H      8.260000    7.390000   12.690000
  H      7.890000    8.310000   13.790000
  O     14.830000    9.360000    9.990000
  H     14.080000    8.760000   10.370000
  H     15.640000    8.940000   10.350000
  O     11.790000   17.430000    8.170000
  H     11.090000   17.710000    8.860000
  H     12.070000   16.560000    8.500000
  O     10.540000   10.900000    5.780000
  H     10.180000   10.440000    6.530000
  H      9.860000   11.100000    5.170000
  Q      9.340000    5.130000   16.980000
  Q     10.800000    4.660000   17.160000
  Q     10.000000    4.750000   17.380000
  Q      2.380000    5.780000    7.170000
  Q      1.750000    7.130000    7.510000
  Q      2.240000    6.600000    7.060000
  Q     10.940000    3.990000   13.320000
  Q     10.720000    5.470000   13.710000
  Q     10.880000    4.840000   13.180000
  Q      5.140000   15.610000    5.370000
  Q      4.250000   16.320000    6.530000
  Q      4.580000   16.200000    5.740000
  Q      5.970000    5.550000   19.810000
  Q      6.050000    6.610000   20.800000
  Q      5.650000    6.130000   20.260000
  Q     14.680000    2.370000   11.080000
  Q     13.830000    3.570000   11.500000
  Q     14.530000    3.160000   11.240000
  Q      6.170000   11.060000   13.380000
  Q      5.130000   11.440000   14.460000
  Q      5.880000   11.360000   14.120000
  Q     20.260000   12.120000   13.840000
  Q     20.450000   12.430000   12.340000
  Q     20.550000   12.560000   13.160000
  Q      7.070000   18.850000    6.410000
  Q      7.110000   19.440000    7.830000
  Q      6.760000   19.040000    7.170000
  Q      2.820000   13.350000   12.230000
  Q      1.200000   13.630000   12.520000
  Q      1.920000   13.260000   12.160000
  Q     18.050000    7.700000   16.770000
  Q     19.670000    7.480000   16.640000
  Q     18.890000    7.900000   16.790000
  Q      7.530000   19.790000    9.710000
  Q      8.920000   20.560000    9.370000
  Q      8.200000   20.030000    9.240000
  Q      7.030000    0.780000   10.450000
  Q      7.140000   -0.160000   11.730000
  Q      7.190000    0.590000   11.280000
  Q      6.230000   17.950000   10.350000
  Q      7.160000   17.010000    9.640000
  Q      6.820000   17.380000   10.300000
  Q     15.370000    9.590000    0.850000
  Q     15.600000   10.550000   -0.390000
  Q     15.230000   10.260000    0.350000
  Q     17.630000   17.530000   15.270000
  Q     18.830000   18.330000   15.000000
  Q     18.390000   17.600000   15.060000
  Q      8.320000   14.900000   17.320000
  Q      7.170000   15.340000   16.490000
  Q      7.520000   14.910000   17.120000
  Q      5.430000    7.200000    4.910000
  Q      6.020000    7.830000    6.140000
  Q      5.620000    7.230000    5.710000
  Q     21.140000   13.670000    9.570000
  Q     19.790000   14.080000   10.340000
  Q     20.610000   13.840000   10.230000
  Q     15.170000   12.060000    1.110000
  Q     14.880000   12.890000    2.340000
  Q     15.060000   12.770000    1.530000
  Q      3.620000    6.700000    3.530000
  Q      4.990000    6.670000    2.690000
  Q      4.290000    7.030000    3.090000
  Q     14.860000   19.230000   14.190000
  Q     15.440000   17.930000   13.530000
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  Q      5.760000    3.860000   13.610000
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  Q     18.900000    4.030000    6.950000
  Q     19.250000    4.770000    7.020000
  Q     13.190000    3.320000    5.890000
  Q     12.400000    3.270000    4.540000
  Q     12.930000    3.000000    5.150000
  Q      5.080000    7.590000    9.170000
  Q      4.380000    7.160000    7.880000
  Q      4.710000    7.070000    8.630000
  Q     18.140000   19.130000    8.850000
  Q     17.020000   18.230000    8.490000
  Q     17.650000   18.440000    8.970000
  Q      8.560000    5.170000    3.100000
  Q      7.190000    4.480000    2.580000
  Q      8.080000    4.570000    2.740000
  Q      6.470000   12.590000   19.040000
  Q      7.000000   14.010000   18.860000
  Q      6.700000   13.370000   19.280000
  Q     18.760000    9.840000   17.010000
  Q     19.110000   11.110000   17.960000
  Q     18.690000   10.630000   17.340000
  Q     18.810000    7.520000    3.080000
  Q     17.930000    6.510000    2.210000
  Q     18.190000    7.270000    2.560000
  Q      4.220000    7.220000   17.630000
  Q      4.380000    7.180000   19.230000
  Q      4.130000    7.490000   18.450000
  Q     16.550000    3.950000   12.130000
  Q     16.430000    5.190000   13.050000
  Q     16.760000    4.480000   12.760000
  Q      8.370000   10.790000   19.830000
  Q      8.050000    9.660000   20.810000
  Q      8.070000   10.460000   20.570000
  Q     19.790000   11.860000    5.220000
  Q     19.040000   12.490000    3.900000
  Q     19.170000   11.950000    4.580000
  Q     17.480000    6.490000   14.560000
  Q     18.660000    7.420000   14.220000
  Q     17.940000    7.010000   14.090000
  Q      4.960000    3.970000    2.450000
  Q      5.210000    4.450000    3.870000
  Q      5.340000    4.410000    3.040000
  Q     11.320000   17.140000    6.280000
  Q     11.820000   16.510000    4.880000
  Q     11.340000   16.980000    5.420000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.067337   20.786987   22.336563
   1 H     1.0000    0     1.008   18.103576   19.520871   20.938166
   2 H     1.0000    0     1.008   17.631145   22.242077   23.073556
   3 C     6.0000    0    12.011   21.410597   22.015309   21.051549
   4 H     1.0000    0     1.008   21.372803   24.075111   21.523981
   5 H     1.0000    0     1.008   23.149145   21.240522   21.807440
   6 C     6.0000    0    12.011   21.202727   21.731851   18.122474
   7 H     1.0000    0     1.008   22.790097   22.752303   17.215405
   8 H     1.0000    0     1.008   19.596460   22.752303   17.650042
   9 C     6.0000    0    12.011   21.070446   19.048439   17.158713
  10 H     1.0000    0     1.008   21.032652   17.876809   18.840570
  11 H     1.0000    0     1.008   22.620022   18.651597   15.835905
  12 O     8.0000    0    15.999   18.764981   18.557111   16.005980
  13 H     1.0000    0     1.008   18.594905   16.686282   15.987083
  14 O     8.0000    0    15.999   19.879919   19.256309   24.471953
  15 H     1.0000    0     1.008   18.424830   18.273652   24.925488
  16 O     8.0000    0    15.999   21.788542   25.549097   12.377706
  17 H     1.0000    0     1.008   22.223179   25.511303   10.544672
  18 H     1.0000    0     1.008   21.278316   23.772755   12.623371
  19 O     8.0000    0    15.999   16.270542   27.268748   22.884583
  20 H     1.0000    0     1.008   16.894152   26.664036   24.415262
  21 H     1.0000    0     1.008   17.215405   28.780529   22.449946
  22 O     8.0000    0    15.999   24.660926   15.930391   22.827892
  23 H     1.0000    0     1.008   25.908145   14.758761   23.432604
  24 H     1.0000    0     1.008   23.772755   16.761871   24.188495
  25 O     8.0000    0    15.999   20.409042   29.555317   20.144481
  26 H     1.0000    0     1.008   21.958618   29.215166   19.275207
  27 H     1.0000    0     1.008   20.579118   31.331659   20.257864
  28 O     8.0000    0    15.999   19.823227   12.434398   11.451740
  29 H     1.0000    0     1.008   18.935056   12.850138   13.001316
  30 H     1.0000    0     1.008   20.975960   13.851693   10.790336
  31 O     8.0000    0    15.999   28.062433   12.113145   24.604234
  32 H     1.0000    0     1.008   29.555317   12.869035   25.322330
  33 H     1.0000    0     1.008   28.421481   12.075350   22.733405
  34 O     8.0000    0    15.999   25.681378   24.793207   24.812104
  35 H     1.0000    0     1.008   24.434159   25.964837   24.075111
  36 H     1.0000    0     1.008   26.777419   23.942830   23.583782
  37 O     8.0000    0    15.999   18.311446   13.284775   17.026432
  38 H     1.0000    0     1.008   16.724076   12.396603   17.139816
  39 H     1.0000    0     1.008   19.483076   12.509987   18.122474
  40 O     8.0000    0    15.999   27.627796   22.374357   20.862577
  41 H     1.0000    0     1.008   27.325440   20.862577   19.879919
  42 H     1.0000    0     1.008   26.890803   23.678268   19.936611
  43 O     8.0000    0    15.999   20.957063   12.963521   28.043536
  44 H     1.0000    0     1.008   19.653152   14.002871   27.155365
  45 H     1.0000    0     1.008   22.355460   13.983973   27.722282
  46 O     8.0000    0    15.999   27.911255   18.481522   12.906829
  47 H     1.0000    0     1.008   27.533310   17.196508   14.172946
  48 H     1.0000    0     1.008   26.834111   18.084679   11.508432
  49 O     8.0000    0    15.999   24.849899   17.045330   27.930152
  50 H     1.0000    0     1.008   24.094008   17.971296   29.347447
  51 H     1.0000    0     1.008   26.512858   16.535104   28.648248
  52 O     8.0000    0    15.999   23.413707   16.383926   10.695850
  53 H     1.0000    0     1.008   22.620022   18.009090   10.317905
  54 H     1.0000    0     1.008   23.753858   15.722521    9.013994
  55 O     8.0000    0    15.999   30.122235   18.387035   24.944385
  56 H     1.0000    0     1.008   30.859228   19.917713   24.396364
  57 H     1.0000    0     1.008   28.364789   18.821672   24.434159
  58 O     8.0000    0    15.999   14.815453   21.467289   15.080015
  59 H     1.0000    0     1.008   16.081569   20.371248   15.798110
  60 H     1.0000    0     1.008   14.418610   22.582227   16.516206
  61 O     8.0000    0    15.999   21.788542   24.169597    6.840809
  62 H     1.0000    0     1.008   22.260974   22.431049    6.973089
  63 H     1.0000    0     1.008   21.108241   24.415262    5.140055
  64 O     8.0000    0    15.999   16.497309   13.020213    7.464418
  65 H     1.0000    0     1.008   17.536659   13.265877    8.976199
  66 H     1.0000    0     1.008   15.268987   14.399713    7.558905
  67 O     8.0000    0    15.999   19.086234   34.695372   19.520871
  68 H     1.0000    0     1.008   17.498864   35.073317   18.594905
  69 H     1.0000    0     1.008   19.672049   36.263845   20.238967
  70 O     8.0000    0    15.999   16.742974    7.351035   12.680062
  71 H     1.0000    0     1.008   17.668939    8.201411   11.376151
  72 H     1.0000    0     1.008   16.157158    5.744767   11.999761
  73 O     8.0000    0    15.999   22.242077   28.818324   25.284536
  74 H     1.0000    0     1.008   22.053104   29.423036   23.583782
  75 H     1.0000    0     1.008   22.260974   30.141132   26.437269
  76 O     8.0000    0    15.999   24.679823    9.788781   13.549336
  77 H     1.0000    0     1.008   23.281426   10.544672   12.680062
  78 H     1.0000    0     1.008   24.056214    8.976199   15.136706
  79 O     8.0000    0    15.999   22.431049   12.226528   20.503529
  80 H     1.0000    0     1.008   22.941275   13.870590   21.335008
  81 H     1.0000    0     1.008   21.750748   11.300562   21.901926
  82 O     8.0000    0    15.999   12.150939   29.819878   24.018419
  83 H     1.0000    0     1.008   12.302117   31.067098   22.733405
  84 H     1.0000    0     1.008   13.379261   28.723837   23.319220
  85 O     8.0000    0    15.999   15.968186   26.134912   12.925727
  86 H     1.0000    0     1.008   15.174501   24.604234   13.379261
  87 H     1.0000    0     1.008   17.687837   25.700275   12.358809
  88 O     8.0000    0    15.999   13.587131   24.755412   18.897261
  89 H     1.0000    0     1.008   13.228083   24.188495   20.579118
  90 H     1.0000    0     1.008   15.023323   25.851454   19.142926
  91 O     8.0000    0    15.999   24.188495   28.175817   16.629590
  92 H     1.0000    0     1.008   23.734960   26.947495   15.287884
  93 H     1.0000    0     1.008   25.964837   28.194714   17.045330
  94 O     8.0000    0    15.999   24.490851   28.723837    7.048678
  95 H     1.0000    0     1.008   23.659371   26.985289    7.143165
  96 H     1.0000    0     1.008   24.264084   29.063988    5.291233
  97 O     8.0000    0    15.999   16.535104   14.909939   25.265638
  98 H     1.0000    0     1.008   15.609138   13.965076   23.980625
  99 H     1.0000    0     1.008   14.909939   15.703624   26.059323
 100 O     8.0000    0    15.999   28.024639   17.687837   18.878364
 101 H     1.0000    0     1.008   26.607344   16.554001   19.596460
 102 H     1.0000    0     1.008   29.555317   16.894152   19.558665
 103 O     8.0000    0    15.999   22.279871   32.937927   15.439063
 104 H     1.0000    0     1.008   20.957063   33.467050   16.742974
 105 H     1.0000    0     1.008   22.808994   31.293865   16.062672
 106 O     8.0000    0    15.999   19.917713   20.598015   10.922617
 107 H     1.0000    0     1.008   19.237412   19.728741   12.339912
 108 H     1.0000    0     1.008   18.632700   20.975960    9.769884
 109 Q     0.6645    0     0.000   17.650042    9.694295   32.087550
 110 Q     0.6645    0     0.000   20.409042    8.806124   32.427700
 111 Q    -1.3290    0     0.000   18.897261    8.976199   32.843440
 112 Q     0.6645    0     0.000    4.497548   10.922617   13.549336
 113 Q     0.6645    0     0.000    3.307021   13.473747   14.191843
 114 Q    -1.3290    0     0.000    4.232987   12.472192   13.341467
 115 Q     0.6645    0     0.000   20.673604    7.540007   25.171152
 116 Q     0.6645    0     0.000   20.257864   10.336802   25.908145
 117 Q    -1.3290    0     0.000   20.560220    9.146274   24.906590
 118 Q     0.6645    0     0.000    9.713192   29.498625   10.147829
 119 Q     0.6645    0     0.000    8.031336   30.840331   12.339912
 120 Q    -1.3290    0     0.000    8.654946   30.613563   10.847028
 121 Q     0.6645    0     0.000   11.281665   10.487980   37.435475
 122 Q     0.6645    0     0.000   11.432843   12.491090   39.306304
 123 Q    -1.3290    0     0.000   10.676953   11.584021   38.285851
 124 Q     0.6645    0     0.000   27.741180    4.478651   20.938166
 125 Q     0.6645    0     0.000   26.134912    6.746322   21.731851
 126 Q    -1.3290    0     0.000   27.457721    5.971535   21.240522
 127 Q     0.6645    0     0.000   11.659610   20.900371   25.284536
 128 Q     0.6645    0     0.000    9.694295   21.618467   27.325440
 129 Q    -1.3290    0     0.000   11.111590   21.467289   26.682933
 130 Q     0.6645    0     0.000   38.285851   22.903481   26.153810
 131 Q     0.6645    0     0.000   38.644899   23.489296   23.319220
 132 Q    -1.3290    0     0.000   38.833872   23.734960   24.868796
 133 Q     0.6645    0     0.000   13.360364   35.621338   12.113145
 134 Q     0.6645    0     0.000   13.435953   36.736276   14.796556
 135 Q    -1.3290    0     0.000   12.774549   35.980386   13.549336
 136 Q     0.6645    0     0.000    5.329028   25.227844   23.111351
 137 Q     0.6645    0     0.000    2.267671   25.756967   23.659371
 138 Q    -1.3290    0     0.000    3.628274   25.057769   22.979070
 139 Q     0.6645    0     0.000   34.109557   14.550891   31.690707
 140 Q     0.6645    0     0.000   37.170913   14.135151   31.445043
 141 Q    -1.3290    0     0.000   35.696927   14.928836   31.728502
 142 Q     0.6645    0     0.000   14.229638   37.397680   18.349241
 143 Q     0.6645    0     0.000   16.856357   38.852769   17.706734
 144 Q    -1.3290    0     0.000   15.495754   37.851214   17.461069
 145 Q     0.6645    0     0.000   13.284775    1.473986   19.747638
 146 Q     0.6645    0     0.000   13.492645   -0.302356   22.166488
 147 Q    -1.3290    0     0.000   13.587131    1.114938   21.316111
 148 Q     0.6645    0     0.000   11.772994   33.920584   19.558665
 149 Q     0.6645    0     0.000   13.530439   32.144242   18.216960
 150 Q    -1.3290    0     0.000   12.887932   32.843440   19.464179
 151 Q     0.6645    0     0.000   29.045091   18.122474    1.606267
 152 Q     0.6645    0     0.000   29.479728   19.936611   -0.736993
 153 Q    -1.3290    0     0.000   28.780529   19.388590    0.661404
 154 Q     0.6645    0     0.000   33.315872   33.126899   28.856118
 155 Q     0.6645    0     0.000   35.583543   34.638680   28.345892
 156 Q    -1.3290    0     0.000   34.752064   33.259180   28.459276
 157 Q     0.6645    0     0.000   15.722521   28.156919   32.730057
 158 Q     0.6645    0     0.000   13.549336   28.988399   31.161584
 159 Q    -1.3290    0     0.000   14.210741   28.175817   32.352111
 160 Q     0.6645    0     0.000   10.261213   13.606028    9.278555
 161 Q     0.6645    0     0.000   11.376151   14.796556   11.602918
 162 Q    -1.3290    0     0.000   10.620261   13.662720   10.790336
 163 Q     0.6645    0     0.000   39.948810   25.832556   18.084679
 164 Q     0.6645    0     0.000   37.397680   26.607344   19.539768
 165 Q    -1.3290    0     0.000   38.947256   26.153810   19.331898
 166 Q     0.6645    0     0.000   28.667145   22.790097    2.097596
 167 Q     0.6645    0     0.000   28.119125   24.358570    4.421959
 168 Q    -1.3290    0     0.000   28.459276   24.131803    2.891281
 169 Q     0.6645    0     0.000    6.840809   12.661165    6.670733
 170 Q     0.6645    0     0.000    9.429733   12.604473    5.083363
 171 Q    -1.3290    0     0.000    8.106925   13.284775    5.839254
 172 Q     0.6645    0     0.000   28.081330   36.339434   26.815214
 173 Q     0.6645    0     0.000   29.177372   33.882790   25.567995
 174 Q    -1.3290    0     0.000   29.063988   35.470160   25.889248
 175 Q     0.6645    0     0.000    6.103815   35.130009   29.933262
 176 Q     0.6645    0     0.000    8.976199   34.317427   30.311207
 177 Q    -1.3290    0     0.000    7.653391   35.148906   29.630906
 178 Q     0.6645    0     0.000   24.736515   12.661165    4.781007
 179 Q     0.6645    0     0.000   26.871906   14.834350    5.102261
 180 Q    -1.3290    0     0.000   25.360125   14.116254    5.272336
 181 Q     0.6645    0     0.000   19.294104   41.422797   11.810788
 182 Q     0.6645    0     0.000   16.629590   41.536180   10.771439
 183 Q    -1.3290    0     0.000   17.839015   40.836982   11.565124
 184 Q     0.6645    0     0.000   28.100228    2.796795   15.665830
 185 Q     0.6645    0     0.000   28.383687    5.650281   15.798110
 186 Q    -1.3290    0     0.000   28.326995    4.308576   15.061117
 187 Q     0.6645    0     0.000   36.811865   15.835905   16.931946
 188 Q     0.6645    0     0.000   35.356776   15.779213   19.539768
 189 Q    -1.3290    0     0.000   36.660687   15.854802   18.557111
 190 Q     0.6645    0     0.000   33.769406   35.262290   20.824782
 191 Q     0.6645    0     0.000   33.259180   35.281187   23.791652
 192 Q    -1.3290    0     0.000   34.128454   35.432365   22.449946
 193 Q     0.6645    0     0.000   34.355221   25.227844    2.872384
 194 Q     0.6645    0     0.000   31.822988   24.037316    3.590480
 195 Q    -1.3290    0     0.000   33.391461   24.264084    3.703863
 196 Q     0.6645    0     0.000   36.944146   17.820117   26.701830
 197 Q     0.6645    0     0.000   37.964598   16.724076   24.207392
 198 Q    -1.3290    0     0.000   37.756728   16.780768   25.794762
 199 Q     0.6645    0     0.000   22.790097    0.718096   18.462624
 200 Q     0.6645    0     0.000   24.944385   -0.869274   17.083124
 201 Q    -1.3290    0     0.000   24.094008    0.472432   17.479967
 202 Q     0.6645    0     0.000   10.771439   23.205837    7.388829
 203 Q     0.6645    0     0.000   11.130487   23.545988   10.412391
 204 Q    -1.3290    0     0.000   11.565124   23.413707    8.825021
 205 Q     0.6645    0     0.000   10.242316    9.713192   11.281665
 206 Q     0.6645    0     0.000   11.697405    7.351035   11.073795
 207 Q    -1.3290    0     0.000   10.393494    8.182514   11.243870
 208 Q     0.6645    0     0.000   35.715824   21.391700   29.158474
 209 Q     0.6645    0     0.000   34.544194   22.695611   26.758522
 210 Q    -1.3290    0     0.000   35.451262   21.618467   27.590002
 211 Q     0.6645    0     0.000   10.790336   31.123789   32.049755
 212 Q     0.6645    0     0.000   11.413946   33.599331   33.712714
 213 Q    -1.3290    0     0.000   10.525775   32.257625   33.221385
 214 Q     0.6645    0     0.000   13.870590    7.124268   36.339434
 215 Q     0.6645    0     0.000   15.835905    9.335247   35.734721
 216 Q    -1.3290    0     0.000   14.626480    8.579357   36.471714
 217 Q     0.6645    0     0.000   12.698960    2.570028   10.204521
 218 Q     0.6645    0     0.000   14.324124    4.459754    8.371487
 219 Q    -1.3290    0     0.000   13.776104    3.779452    9.788781
 220 Q     0.6645    0     0.000   35.148906   27.571104   24.831001
 221 Q     0.6645    0     0.000   33.334769   26.153810   23.564885
 222 Q    -1.3290    0     0.000   34.147351   27.419926   23.734960
 223 Q     0.6645    0     0.000    8.352590   18.084679   12.982419
 224 Q     0.6645    0     0.000    5.688076   17.839015   12.717857
 225 Q    -1.3290    0     0.000    6.916398   18.254754   13.473747
 226 Q     0.6645    0     0.000   24.320775   15.552446   39.684249
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 477 Q    -1.3290    0     0.000    1.719651   25.038871   28.742734
 478 Q     0.6645    0     0.000   21.013755    8.258103    5.366822
 479 Q     0.6645    0     0.000   18.689391    6.519555    6.614041
 480 Q    -1.3290    0     0.000   20.182275    7.332137    6.462863
 481 Q     0.6645    0     0.000   16.138261    3.439302   33.731611
 482 Q     0.6645    0     0.000   18.273652    5.480206   33.844995
 483 Q    -1.3290    0     0.000   17.612248    3.987322   33.561536
 484 Q     0.6645    0     0.000   16.270542   24.736515    1.530678
 485 Q     0.6645    0     0.000   15.250090   22.166488    1.058247
 486 Q    -1.3290    0     0.000   15.646932   23.375912    2.022007
 487 Q     0.6645    0     0.000   23.999522   19.369693   33.712714
 488 Q     0.6645    0     0.000   21.146035   19.010645   33.712714
 489 Q    -1.3290    0     0.000   22.695611   18.519316   33.429255
 490 Q     0.6645    0     0.000   21.202727    6.614041   18.179165
 491 Q     0.6645    0     0.000   23.678268    4.856596   18.065782
 492 Q    -1.3290    0     0.000   22.808994    6.273891   18.084679
 493 Q     0.6645    0     0.000   19.105131   12.661165   34.789858
 494 Q     0.6645    0     0.000   16.856357   14.531994   34.430810
 495 Q    -1.3290    0     0.000   17.782323   13.454850   35.224495
 496 Q     0.6645    0     0.000   19.898816   27.306543   32.692262
 497 Q     0.6645    0     0.000   20.994857   27.174262   29.857673
 498 Q    -1.3290    0     0.000   20.087789   27.665591   31.142687
 499 Q     0.6645    0     0.000   17.612248    9.410836   21.977515
 500 Q     0.6645    0     0.000   14.872145    8.919507   22.676714
 501 Q    -1.3290    0     0.000   16.062672    9.524220   21.826337
 502 Q     0.6645    0     0.000   22.884583    1.530678   13.870590
 503 Q     0.6645    0     0.000   23.602679    2.418849   11.224973
 504 Q    -1.3290    0     0.000   22.884583    1.455089   12.302117
 505 Q     0.6645    0     0.000   29.479728   30.311207   31.501735
 506 Q     0.6645    0     0.000   29.687598   27.401029   31.993063
 507 Q    -1.3290    0     0.000   29.063988   28.761632   31.312762
 508 Q     0.6645    0     0.000   36.641790   30.273413   27.401029
 509 Q     0.6645    0     0.000   39.098434   28.572659   26.512858
 510 Q    -1.3290    0     0.000   37.567756   28.950604   27.136467
 511 Q     0.6645    0     0.000   30.330104   17.612248    5.933740
 512 Q     0.6645    0     0.000   31.274968   15.287884    4.875493
 513 Q    -1.3290    0     0.000   30.197824   16.383926    4.988877
 514 Q     0.6645    0     0.000   14.872145   21.675159   29.328550
 515 Q     0.6645    0     0.000   15.533549   24.604234   29.800981
 516 Q    -1.3290    0     0.000   15.798110   22.997967   29.763187
 517 Q     0.6645    0     0.000   17.347686    1.530678   26.153810
 518 Q     0.6645    0     0.000   17.857912   -0.925966   24.623132
 519 Q    -1.3290    0     0.000   18.254754    0.377945   25.435714
 520 Q     0.6645    0     0.000   38.569310   21.712953   19.426385
 521 Q     0.6645    0     0.000   37.038632   19.180720   19.804330
 522 Q    -1.3290    0     0.000   37.435475   20.749193   20.106686
 523 Q     0.6645    0     0.000   29.574214   26.116015   16.478412
 524 Q     0.6645    0     0.000   30.859228   28.459276   17.839015
 525 Q    -1.3290    0     0.000   29.630906   27.438823   17.442172
 526 Q     0.6645    0     0.000   28.875015   35.073317   13.681617
 527 Q     0.6645    0     0.000   29.385241   32.559981   12.812343
 528 Q    -1.3290    0     0.000   29.782084   33.939481   13.360364
 529 Q     0.6645    0     0.000   11.262768   16.705179    5.820356
 530 Q     0.6645    0     0.000   13.624925   18.254754    6.595144
 531 Q    -1.3290    0     0.000   12.604473   17.026432    6.632939
 532 Q     0.6645    0     0.000   17.045330    7.804569    2.116493
 533 Q     0.6645    0     0.000   16.308337    7.993542   -0.699199
 534 Q    -1.3290    0     0.000   17.253200    7.634494    0.548021
 535 Q     0.6645    0     0.000   14.872145   35.470160   31.577324
 536 Q     0.6645    0     0.000   14.286330   37.189810   33.769406
 537 Q    -1.3290    0     0.000   13.927282   36.358331   32.503290
 538 Q     0.6645    0     0.000   25.114460   23.149145   31.785194
 539 Q     0.6645    0     0.000   27.665591   22.090899   31.652913
 540 Q    -1.3290    0     0.000   26.418371   22.601125   32.389906
 541 Q     0.6645    0     0.000   11.924172   22.525536   32.030858
 542 Q     0.6645    0     0.000    9.977754   20.862577   33.542639
 543 Q    -1.3290    0     0.000   11.432843   21.335008   33.032413
 544 Q     0.6645    0     0.000    6.084918   10.412391   18.783878
 545 Q     0.6645    0     0.000    4.969980    7.710083   19.728741
 546 Q    -1.3290    0     0.000    5.820356    8.749432   18.802775
 547 Q     0.6645    0     0.000    4.554240   13.530439   28.667145
 548 Q     0.6645    0     0.000    7.029781   12.321014   28.138022
 549 Q    -1.3290    0     0.000    5.820356   12.698960   29.063988
 550 Q     0.6645    0     0.000   17.876809    0.415740   20.201172
 551 Q     0.6645    0     0.000   18.349241    2.154288   18.065782
 552 Q    -1.3290    0     0.000   18.557111    0.869274   18.897261
 553 Q     0.6645    0     0.000   -0.415740   21.089344   15.174501
 554 Q     0.6645    0     0.000    2.022007   21.996412   16.894152
 555 Q    -1.3290    0     0.000    0.699199   21.070446   16.459515
 556 Q     0.6645    0     0.000   17.820117   34.525296    9.694295
 557 Q     0.6645    0     0.000   16.648487   36.981940   10.771439
 558 Q    -1.3290    0     0.000   16.780768   35.772516    9.788781
 559 Q     0.6645    0     0.000    9.637603   24.887693   24.906590
 560 Q     0.6645    0     0.000    9.543117   27.419926   23.640474
 561 Q    -1.3290    0     0.000    9.108480   25.908145   23.867241
 562 Q     0.6645    0     0.000   21.769645   23.791652    1.247219
 563 Q     0.6645    0     0.000   23.281426   26.267193    1.757445
 564 Q    -1.3290    0     0.000   21.996412   25.265638    1.870829
 565 Q     0.6645    0     0.000   29.404139   25.416817   26.796317
 566 Q     0.6645    0     0.000   30.821433   23.527090   28.515967
 567 Q    -1.3290    0     0.000   30.670255   24.623132   27.363234
 568 Q     0.6645    0     0.000    7.955747   27.268748   18.897261
 569 Q     0.6645    0     0.000   10.525775   27.060878   17.650042
 570 Q    -1.3290    0     0.000    9.127377   27.665591   17.914604
 571 Q     0.6645    0     0.000   38.418132   10.431288   23.375912
 572 Q     0.6645    0     0.000   35.451262    9.694295   23.905036
 573 Q    -1.3290    0     0.000   36.830762   10.166727   23.073556
 574 Q     0.6645    0     0.000   15.968186   13.965076   38.134673
 575 Q     0.6645    0     0.000   15.779213   14.399713   40.969263
 576 Q    -1.3290    0     0.000   15.306782   14.550891   39.438584
 577 Q     0.6645    0     0.000    7.445521   12.963521   23.810549
 578 Q     0.6645    0     0.000    9.637603   11.017103   24.623132
 579 Q    -1.3290    0     0.000    8.711637   12.358809   24.623132
 580 Q     0.6645    0     0.000    5.820356    8.938405   27.892358
 581 Q     0.6645    0     0.000    5.725870    7.199857   25.756967
 582 Q    -1.3290    0     0.000    6.236096    7.672288   27.136467
 583 Q     0.6645    0     0.000   23.375912   35.507954   28.213611
 584 Q     0.6645    0     0.000   23.716063   33.467050   30.235618
 585 Q    -1.3290    0     0.000   23.073556   34.109557   28.950604
 586 Q     0.6645    0     0.000   35.772516   27.325440    9.354144
 587 Q     0.6645    0     0.000   36.282742   29.479728    7.804569
 588 Q    -1.3290    0     0.000   36.169358   28.024639    8.050233
 589 Q     0.6645    0     0.000   25.019974   13.700514   35.205598
 590 Q     0.6645    0     0.000   23.716063   14.361919   32.919029
 591 Q    -1.3290    0     0.000   24.207392   13.360364   33.939481
 592 Q     0.6645    0     0.000   11.678508   13.965076   22.657816
 593 Q     0.6645    0     0.000   13.681617   12.944624   21.032652
 594 Q    -1.3290    0     0.000   12.736754   14.002871   21.542878
 595 Q     0.6645    0     0.000   23.375912   37.303194   21.939720
 596 Q     0.6645    0     0.000   21.769645   39.400790   23.375912
 597 Q    -1.3290    0     0.000   22.242077   38.493721   22.128693
 598 Q     0.6645    0     0.000    9.165172   23.659371   38.115776
 599 Q     0.6645    0     0.000    6.897500   21.901926   37.737831
 600 Q    -1.3290    0     0.000    7.728980   23.243631   37.586653
 601 Q     0.6645    0     0.000   37.246502    9.543117   14.437508
 602 Q     0.6645    0     0.000   35.715824    7.615596   13.133597
 603 Q    -1.3290    0     0.000   36.377228    9.013994   13.265877
 604 Q     0.6645    0     0.000   24.925488    6.273891   11.130487
 605 Q     0.6645    0     0.000   23.432604    6.179404    8.579357
 606 Q    -1.3290    0     0.000   24.434159    5.669178    9.732090
 607 Q     0.6645    0     0.000    9.599809   14.343021   17.328789
 608 Q     0.6645    0     0.000    8.277000   13.530439   14.891042
 609 Q    -1.3290    0     0.000    8.900610   13.360364   16.308337
 610 Q     0.6645    0     0.000   34.279632   36.150461   16.724076
 611 Q     0.6645    0     0.000   32.163139   34.449707   16.043775
 612 Q    -1.3290    0     0.000   33.353666   34.846550   16.950843
 613 Q     0.6645    0     0.000   16.176056    9.769884    5.858151
 614 Q     0.6645    0     0.000   13.587131    8.465973    4.875493
 615 Q    -1.3290    0     0.000   15.268987    8.636048    5.177850
 616 Q     0.6645    0     0.000   12.226528   23.791652   35.980386
 617 Q     0.6645    0     0.000   13.228083   26.475063   35.640235
 618 Q    -1.3290    0     0.000   12.661165   25.265638   36.433920
 619 Q     0.6645    0     0.000   35.451262   18.594905   32.144242
 620 Q     0.6645    0     0.000   36.112666   20.994857   33.939481
 621 Q    -1.3290    0     0.000   35.318981   20.087789   32.767851
 622 Q     0.6645    0     0.000   35.545749   14.210741    5.820356
 623 Q     0.6645    0     0.000   33.882790   12.302117    4.176295
 624 Q    -1.3290    0     0.000   34.374118   13.738309    4.837699
 625 Q     0.6645    0     0.000    7.974644   13.643823   33.315872
 626 Q     0.6645    0     0.000    8.277000   13.568234   36.339434
 627 Q    -1.3290    0     0.000    7.804569   14.154049   34.865447
 628 Q     0.6645    0     0.000   31.274968    7.464418   22.922378
 629 Q     0.6645    0     0.000   31.048200    9.807679   24.660926
 630 Q    -1.3290    0     0.000   31.671810    8.465973   24.112905
 631 Q     0.6645    0     0.000   15.817008   20.390145   37.473269
 632 Q     0.6645    0     0.000   15.212295   18.254754   39.325201
 633 Q    -1.3290    0     0.000   15.250090   19.766535   38.871667
 634 Q     0.6645    0     0.000   37.397680   22.412152    9.864370
 635 Q     0.6645    0     0.000   35.980386   23.602679    7.369932
 636 Q    -1.3290    0     0.000   36.226050   22.582227    8.654946
 637 Q     0.6645    0     0.000   33.032413   12.264323   27.514413
 638 Q     0.6645    0     0.000   35.262290   14.021768   26.871906
 639 Q    -1.3290    0     0.000   33.901687   13.246980   26.626241
 640 Q     0.6645    0     0.000    9.373042    7.502213    4.629829
 641 Q     0.6645    0     0.000    9.845473    8.409281    7.313240
 642 Q    -1.3290    0     0.000   10.091138    8.333692    5.744767
 643 Q     0.6645    0     0.000   21.391700   32.389906   11.867480
 644 Q     0.6645    0     0.000   22.336563   31.199378    9.221864
 645 Q    -1.3290    0     0.000   21.429494   32.087550   10.242316

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.120981712607     0.00000000     0.00000000
 H      1   2   0     1.150043477439   108.86772496     0.00000000
 C      1   2   3     1.556438241627   108.88433622   236.07437030
 H      4   1   2     1.118481112938   107.16271119   133.85745252
 H      4   1   2     1.083743512091   110.92041863   250.96947018
 C      4   1   2     1.561121391821   109.72579092    16.45776572
 H      7   4   1     1.107971118757   109.26198390   175.17428677
 H      7   4   1     1.037593369293   104.29666824    63.05115104
 C      7   4   1     1.510430402236   115.39424045   300.12302311
 H     10   7   4     1.084850220076   105.13765888     3.58992835
 H     10   7   4     1.098407938791   111.12001066   238.20580231
 O     10   7   4     1.388560405600   111.41277046   115.30696697
 H     13  10   7     0.994132787911   105.68963163   199.46023042
 O      1   2   3     1.455300656222   108.32084876   116.88790223
 H     15   1   2     0.959635347411   104.99338290   311.29447013
 O      8   7   4     3.004147133547   118.39375561   218.01110627
 H     17   8   7     0.997095782761   141.11623839   246.92971831
 H     17   8   7     0.986610358754    57.76581969   309.69565950
 O      3   1   2     2.757535131236   143.71744442   251.98964762
 H     20   3   1     0.931343116150    62.90339838   247.93429774
 H     20   3   1     0.971030380575   131.97991023   338.10397639
 O      6   4   1     2.971144560603   130.80264871    45.77168638
 H     23   6   4     0.960416576283   148.88486766   180.80388850
 H     23   6   4     0.965867485735    64.76187409   272.65121216
 O     22  20   3     2.124288116052   134.80457952    26.49005079
 H     26  22  20     0.957287835502   157.09411069   334.44808088
 H     26  22  20     0.946202938063   103.35560827   177.45412028
 O     14  13  10     3.353356527421   131.13468099   262.72309251
 H     29  14  13     0.970412283517    31.70526267   201.11888520
 H     29  14  13     1.028153685010    82.48363616    22.33654167
 O     24  23   6     1.908926399838   172.77313757   170.51455397
 H     32  24  23     0.963587048481   108.25528878   193.71873721
 H     32  24  23     1.008265837961    78.94089157    92.52919219
 O      6   4   1     2.803230279517   111.18767789   250.96504722
 H     35   6   4     0.985951317257    82.95673057   348.83196686
 H     35   6   4     0.980510071340    66.35671598   227.59057008
 O     14  13  10     1.888120758850   162.48300600    61.66205612
 H     38  14  13     0.964416922290   123.49842611    98.52800962
 H     38  14  13     0.942814934120   122.78770835   306.09715271
 O     37  35   6     1.721917535772   158.46507595    26.98829049
 H     41  37  35     0.967470929796   143.59555316   300.53525480
 H     41  37  35     0.931826164046    88.47862590    54.30040183
 O     25  23   6     3.228281276469   114.33146400   156.37195833
 H     44  25  23     0.999749968742    71.27319931   244.73609045
 H     44  25  23     0.931718841711    32.57067312   100.42368049
 O     12  10   7     3.201655821602   165.19036075    33.43048080
 H     47  12  10     0.975346092421    60.50847693    94.73812605
 H     47  12  10     0.957392291592    81.93391122   206.89456578
 O     25  23   6     2.065865436082   127.82669795   231.85418742
 H     50  25  23     0.981121806913   131.02834145   174.54789277
 H     50  25  23     0.995841352827   126.14694372     8.50545902
 O     31  29  14     1.860698793464   161.05003658    50.24983973
 H     53  31  29     0.977752524926   109.94510444   244.01264255
 H     53  31  29     0.973139250056    83.90363975   143.37783207
 O     52  50  25     2.906905571222   103.41083028    42.69966703
 H     56  52  50     0.944616324229   140.11734735    74.87257703
 H     56  52  50     0.995339138184    69.32177878     0.99919860
 O     13  10   7     2.641931111895   131.86578482     2.97177650
 H     59  13  10     0.964209520799    13.23646230   277.19591095
 H     59  13  10     0.984784240329   112.01125856   318.11091190
 O     18  17   8     2.097283957885   152.95377198    81.06160913
 H     62  18  17     0.955928867647   103.22024873   296.17912379
 H     62  18  17     0.978008179925   148.80055557   101.21941777
 O     29  14  13     2.765103976345   110.33677415   292.91418218
 H     65  29  14     0.979489663039    15.03303373    19.59926392
 H     65  29  14     0.978723658649   117.86297823     2.49367932
 O     28  26  22     1.986101709379   147.14717627   295.20160525
 H     68  28  26     0.992824254337   127.87871023   356.61465161
 H     68  28  26     0.964053940400   124.49262138   166.71802497
 O     30  29  14     3.137291825763    85.58430529   180.51694824
 H     71  30  29     0.958488393253    54.16243959   349.42436542
 H     71  30  29     0.973755616158   161.33599289   332.55667825
 O     36  35   6     2.008805615285   137.15684305   137.64389198
 H     74  36  35     0.960416576283    90.68900682   160.53352925
 H     74  36  35     0.928547252433   140.33181481    34.57430195
 O     29  14  13     3.130015974400   101.85631463   108.37551630
 H     77  29  14     0.958749185137     7.90279314   209.29683312
 H     77  29  14     0.999699954986   102.66967583    63.78341773
 O     40  38  14     2.010895322984   158.13350818     7.30886740
 H     80  40  38     1.011632344283   114.54628261    20.92304839
 H     80  40  38     0.957757798193   103.33777287   130.74192788
 O     20   3   1     2.633419829803   134.61930312   162.33596562
 H     83  20   3     0.950999474238    97.07820951   213.81526199
 H     83  20   3     0.946467115118    13.65459943   296.02609203
 O     59  13  10     2.787938306348   114.78293577    47.33073993
 H     86  59  13     0.943451111611    15.83245706   147.03314553
 H     86  59  13     0.985393322486    96.87811383    17.35117968
 O     61  59  13     1.761732102222   175.06710367   154.62478015
 H     89  61  59     0.958227530391   120.62629328   149.80780076
 H     89  61  59     0.964831591523   106.98004883   266.37029847
 O     27  26  22     1.911779275963   159.17832167    87.96900702
 H     92  27  26     0.992068546019   124.28198922   335.19321249
 H     92  27  26     0.965453261427   115.53753615   184.79589276
 O     18  17   8     2.784331158465   137.18439690   238.96621510
 H     95  18  17     1.021028892833    39.78865857   181.93687778
 H     95  18  17     0.954829827770   135.07967908   214.53485095
 O     45  44  25     1.988190131753   160.39819338   133.16059903
 H     98  45  44     0.975961064797   130.04771306   326.40269470
 H     98  45  44     1.045179410436   125.29334360   101.75126600
 O     42  41  37     1.800055554698   153.63825805   263.75451006
 H    101  42  41     1.032908514826   106.53318165   110.30253121
 H    101  42  41     0.980866963456   117.47182290   356.21502439
 O     92  27  26     2.787005561530    71.44151794    77.25654574
 H    104  92  27     1.022007827759   110.07943442   354.79809713
 H    104  92  27     0.971699542040     7.79625120     0.50731106
 O     54  53  31     2.006040876951   150.95850155    48.07441832
 H    107  54  53     0.950631369144    93.74626284     6.33769188
 H    107  54  53     0.935147047260   124.08056751   249.01428053
 Q     44  25  23     3.261134771824   173.04537256   205.41843667
 Q    110  44  46     1.544312144613    74.37208306   310.09558829
 Q    111 110  44     0.834565755348    24.72261064   163.15162979
 Q     71  30  29     6.765655917943    95.24051680   233.41966965
 Q    113  71  30     1.528070678994   131.05656048   349.81115621
 Q    113  71  30     0.839106667832   115.07965667    13.67836073
 Q     82  80  40     2.697758328687   162.22823623   104.27747530
 Q    116  82  80     1.546253536778    59.05349392   161.57984941
 Q    117 116  82     0.838689453850    25.10683646    11.09653638
 Q     86  59  13     4.035517315042   111.11669068   166.20819396
 Q    119  86  59     1.625361498252   112.44718163    79.15698492
 Q    120 119  86     0.864522989862    22.80709324   150.08620436
 Q    110  44  46     4.420656059908   141.14857091    90.45671289
 Q    122 110  44     1.452618325645   117.62247914   306.48750193
 Q    122 110  44     0.800812087821   137.15266666   330.69737712
 Q     34  32  24     4.146383966784   103.16964178   228.87756186
 Q    125  34  32     1.529346265566    39.15883892    69.70298503
 Q    125  34  32     0.819878039711    15.63125776    84.35728174
 Q     90  89  61     3.149063352808   163.67087424   334.41961956
 Q    128  90  89     1.546738504079   126.41152612   233.27688983
 Q    129 128  90     0.827345151675    23.04095706   263.47728053
 Q     57  56  52     4.336611580485   128.36982768   101.16606704
 Q    131  57  56     1.543437721452    88.64308432   133.15645359
 Q    132 131  57     0.836241591886    24.90102816   147.19888146
 Q    121 120 119     3.697499154834    89.54113745   260.15677483
 Q    134 121 120     1.538213249195   117.36703447     5.98868357
 Q    134 121 120     0.842496290793    94.43339567   356.83777210
 Q    129 128  90     3.735920234695    97.15565761    33.55490810
 Q    137 129 128     1.669401090212   125.59711855   156.96718168
 Q    138 137 129     0.885945822271    21.67757497   257.02336107
 Q     33  32  24     4.237581857616   150.12023713   111.35588124
 Q    140  33  32     1.640030487521   118.07083396   135.75222736
 Q    140  33  32     0.863712915268   128.32743632   159.01019648
 Q    135 134 121     1.957881508161   163.85750415    91.16349801
 Q    143 135 134     1.624992307674    93.85860140    78.81697329
 Q    143 135 134     0.852877482409    71.92085546    71.86461595
 Q     73  71  30     4.922194632478   101.02009017   182.47591230
 Q    146  73  71     1.591885674287   156.86039413   266.96762693
 Q    146  73  71     0.866371744692   147.31539889   316.17705764
 Q     84  83  20     2.276159045410   167.90820152   137.49853852
 Q    149  84  83     1.500866416441    81.80424444   242.69438217
 Q    149  84  83     0.821888070238    59.76893615   230.59416580
 Q     55  53  31     4.981897228968   137.04574939   172.72718742
 Q    152  55  53     1.584960567333   148.38158515   286.04576954
 Q    152  55  53     0.847643793111   124.94633271   290.38945372
 Q    133 132 131     6.138354828454   113.95676411   248.93576618
 Q    155 133 132     1.467276388415    89.37847043   269.59096235
 Q    155 133 132     0.791580697087    61.55521187   265.58722236
 Q     21  20   3     4.513147460476   137.65377839   212.45441302
 Q    158  21  20     1.484924240492    67.25198314    21.85747649
 Q    158  21  20     0.824681756801    84.20034786    43.74701749
 Q     67  65  29     2.833196075107   121.80476112   263.32579429
 Q    161  67  65     1.502631025901    80.41605105   102.50978340
 Q    161  67  65     0.822800097229    95.21533866    81.54760793
 Q    132 131  57     3.112330316660   166.47642895   139.67448634
 Q    164 132 133     1.607326973581    59.27345628   270.88637810
 Q    165 164 132     0.861452262171    21.29461222    32.81056186
 Q    154 152  55     1.954788991170   120.23656209    57.84651011
 Q    167 154 152     1.511919310016   145.86134533   332.75968784
 Q    167 154 152     0.832225930863   170.34859080   312.55819401
 Q    161  67  65     2.330343322345   124.61701921   267.85712337
 Q    170 161  67     1.607295865732    69.60154141     7.73770274
 Q    170 161  67     0.866833317311    67.57758699   342.54890480
 Q    155 133 132     3.424806563881   132.70692671    25.88100147
 Q    173 155 133     1.569076161313    54.71934685     2.01054466
 Q    173 155 133     0.849764673307    54.42277179   333.09988653
 Q    159 158  21     5.148650308576   148.23938884   209.78147664
 Q    176 159 158     1.592262541166    23.53085107    58.44339947
 Q    176 159 158     0.835523787812    44.00326325    84.05258769
 Q     55  53  31     2.812898860606   165.84240503   311.83508191
 Q    179  55  53     1.621203256844    68.70441783   235.20383757
 Q    179  55  53     0.877154490384    47.77390466   222.08365844
 Q    144 143 135     3.639793950212   131.26686462    14.92090722
 Q    182 144 143     1.514661678396    89.77863402    21.57297976
 Q    182 144 143     0.840178552452    70.72855195     2.74299301
 Q    125  34  32     2.934672043006   120.41278041   174.87279360
 Q    185 125  34     1.519045753096    70.19125925   359.39729093
 Q    186 185 125     0.810617048920    26.30015359   179.31138756
 Q    103 101  42     4.122050460632   134.72485461   261.52181835
 Q    188 103 101     1.580569517611    41.78305317   162.30231627
 Q    188 103 101     0.863770802933    64.93846519   154.73985764
 Q    174 173 155     3.569019473189   112.21179847   270.68497613
 Q    191 174 173     1.593078780224    36.17709267    71.07502757
 Q    192 191 174     0.849764673307    23.85441568   173.50000057
 Q    169 167 168     3.173468134392    91.39725658   105.33140213
 Q    194 169 167     1.528692251567    20.29793897   284.59871584
 Q    195 194 169     0.840773453434    24.98552132   183.28669083
 Q    131  57  56     2.797195023591    56.07064495    19.08162204
 Q    197 131  57     1.539610340313   100.62432210    97.01834928
 Q    197 131  57     0.847230783199   115.89561020   117.59045496
 Q    185 125  34     3.361026628874    68.06787329   233.30068814
 Q    200 185 125     1.593141550522    51.13691345   235.65559394
 Q    201 200 185     0.866429454716    23.82670741   343.26207281
 Q    119  86  59     3.678872109764    67.69442648   302.96609659
 Q    203 119  86     1.621264938250    61.68542519    43.92157013
 Q    204 203 119     0.873727646352    22.05357113   260.50601159
 Q    163 161  67     2.115585025472    93.53405213   254.31340165
 Q    206 163 161     1.472243186434   141.27435257    87.16167385
 Q    206 163 161     0.814186710773   166.05287470    66.14482427
 Q    131  57  56     2.240022321317    58.12227359   312.17640462
 Q    209 131  57     1.572704676664    60.62429693   328.30766548
 Q    209 131  57     0.850235261560    49.95751656   354.31944256
 Q    159 158  21     1.905098422654   129.15128336   194.04991897
 Q    212 159 158     1.612265486823   117.37027591    41.83504123
 Q    212 159 158     0.874070935336   134.82179326    20.83327388
 Q    122 110  44     2.319849133026    46.90953992   180.40923345
 Q    215 122 110     1.597779709472    82.68096645    27.60438289
 Q    216 215 122     0.849529281426    22.01384193    31.64327531
 Q    207 206 163     2.625528518223   159.52421921   214.43770621
 Q    218 207 206     1.637223259058    67.74495936   118.64633551
 Q    219 218 207     0.881022133661    22.05271839    60.16721225
 Q    210 209 131     2.792704782106   130.92611710   300.82862929
 Q    221 210 209     1.390323703315    66.33010397   186.40130162
 Q    221 210 209     0.789746794865    95.60986750   184.94108722
 Q    162 161  67     2.473964429817   106.40816409   132.78239542
 Q    224 162 161     1.422884394461   123.20169032    34.35929566
 Q    225 224 162     0.794292137692    27.65190739   140.39546362
 Q     51  50  25     5.619047962066   128.43887467   150.49840522
 Q    227  51  50     1.555731339274    74.77613704    67.31917875
 Q    228 227  51     0.836660026534    23.94446535   267.23097623
 Q    100  98  45     3.890372732785   130.07982723     3.72606499
 Q    230 100  98     1.441006592629    72.90968311   276.56945410
 Q    230 100  98     0.781664889835    68.07448898   306.13818544
 Q    129 128  90     2.580716954647   145.62539341    59.20524843
 Q    233 129 128     1.378296049476    56.98226449   153.54549623
 Q    234 233 129     0.784410606762    28.97759767    30.56668142
 Q    137 129 128     3.248045566183    75.73602845    53.12764904
 Q    236 137 129     1.617219836633   125.29635574   234.69295109
 Q    237 236 137     0.865621164251    23.50945559    46.12769972
 Q     76  74  36     3.847934510877   119.89646289   326.26178429
 Q    239  76  74     1.535024429773    47.67986758   241.27392504
 Q    240 239  76     0.835822947759    23.98755932   225.98578221
 Q    236 137 129     4.990791520390   125.92233267    64.11580706
 Q    242 236 137     1.460855913497    32.45640833   112.70551072
 Q    242 236 137     0.811541742611    36.53351303   161.23871936
 Q    209 131  57     3.863793472742   113.53706121   244.76112223
 Q    245 209 131     1.612730603666    84.19822418   173.60591454
 Q    245 209 131     0.853990632267   101.00704662   159.35085831
 Q    139 138 137     2.270704736420   113.53192950   231.35317475
 Q    248 139 138     1.515948547940   128.65192213    45.53329202
 Q    248 139 138     0.831023465373   148.59079524    23.55159260
 Q     34  32  24     2.698925712205   163.21523645   302.53178075
 Q    251  34  32     1.534079528577    58.47785400     6.29276303
 Q    252 251  34     0.837973746605    25.12366439    13.14828694
 Q    178 176 159     2.942838765546   112.82204629   127.78898945
 Q    254 178 176     1.581549872751    35.30863424   242.10435834
 Q    255 254 178     0.861162005664    23.54310354   187.80249833
 Q    195 194 169     3.210700858068   109.01426050   198.96825307
 Q    257 195 194     1.629263637353   130.00039712   198.68091607
 Q    258 257 195     0.877154490384    22.38773492    29.02935848
 Q    257 195 194     2.346955474652    55.21332372    74.46929894
 Q    260 257 195     1.601561737805   126.92371622   137.91310313
 Q    261 260 257     0.865158944934    23.76648227     7.73837670
 Q     71  30  29     1.977017956418    70.25218335   203.81893269
 Q    263  71  30     1.534698667491   162.20733210   131.13382364
 Q    263  71  30     0.841130192063   171.81739045   269.74929940
 Q    240 239  76     2.812169980638   148.10758091   284.47066564
 Q    266 240 239     1.628097048704    97.76120190   243.61753008
 Q    267 266 240     0.873498712077    22.86427795   204.74544998
 Q     86  59  13     2.069444369873   137.12197554   137.14345394
 Q    269  86  59     1.530522786501   123.68529441   332.08157559
 Q    270 269  86     0.817618492942    25.20923086   186.70646374
 Q    165 164 132     3.055388682312    78.18428928   207.74021660
 Q    272 165 164     1.497364351118    82.26323367    58.37992078
 Q    273 272 165     0.818840643837    26.75871694   268.67752371
 Q    179  55  53     2.344141633946   138.04971964    82.89435019
 Q    275 179  55     1.540811474516    82.50231977   238.55352691
 Q    276 275 179     0.842674314311    24.95318839    39.04480128
 Q    189 188 103     2.060315509819   151.41004018   103.82573592
 Q    278 189 188     1.425868156598    83.04951957   207.18769328
 Q    279 278 189     0.816026960339    29.15815913    25.02963738
 Q    140  33  32     2.289650628371    28.67887372   257.57158591
 Q    281 140  33     1.447376937774    66.24428607    68.47274399
 Q    282 281 140     0.819267965931    29.05127799   103.30132521
 Q    148 146  73     4.262241194489   107.06756150    85.51936880
 Q    284 148 146     1.440069442770    56.33805666   354.87270931
 Q    284 148 146     0.818352002503    69.96277775   326.79915851
 Q    234 233 129     2.577324193810   143.50668756   232.56583641
 Q    287 234 233     1.550935201741    60.14771570   291.96812191
 Q    288 287 234     0.839583229942    25.15974492   330.67050312
 Q    158  21  20     3.826996211130    96.52563212   173.58521479
 Q    290 158  21     1.478174549909    68.08013241   319.54528311
 Q    290 158  21     0.804673846972    88.73657437   303.80242817
 Q    188 103 101     2.261216486761    81.64174008     9.82861016
 Q    293 188 103     1.620524606416    73.88828022   256.90697581
 Q    294 293 188     0.864927742647    22.01907850   333.28636717
 Q     41  37  35     2.030467926366    99.32963984   169.64299326
 Q    296  41  37     1.601530517973   169.77389148    94.93248565
 Q    296  41  37     0.851821577562   154.91026893    42.29869547
 Q    187 186 185     2.260376074904   112.29400825   197.95915819
 Q    299 187 186     1.554380905698   125.03280560   109.69470743
 Q    299 187 186     0.850529246999   148.79128848    97.00291715
 Q     71  30  29     1.851620911526    90.84135693   134.64756182
 Q    302  71  30     1.593925970677   153.18148397    80.53074777
 Q    303 302  71     0.853990632267    22.36574107   161.36057773
 Q    285 284 148     2.273213584334   161.57635582   317.73230901
 Q    305 285 284     1.539935063566    70.58201632   160.97214712
 Q    306 305 285     0.843563868359    24.59239536   306.86134263
 Q    301 299 187     2.037768387231   116.76472230   243.64511930
 Q    308 301 299     1.581960808617   150.32579854   151.57461289
 Q    309 308 301     0.859127464350    23.06073771   119.90366121
 Q    116  82  80     2.353571753739   117.25294473    38.35230392
 Q    311 116  82     1.585339080449    77.81566369   211.56342018
 Q    311 116  82     0.855862138431    54.18946151   213.63282467
 Q    241 240 239     2.598942092468    90.64095431   259.78259083
 Q    314 241 240     1.592670712985   146.08422443   340.57789203
 Q    314 241 240     0.851997652579   130.27008942     5.12003630
 Q    128  90  89     2.647073856166    67.21009283    14.54180905
 Q    317 128  90     1.565758602084    74.19876632   305.93391354
 Q    318 317 128     0.845517592957    22.84830029    45.35397126
 Q    227  51  50     2.562303651014    77.67942690   179.26768524
 Q    320 227  51     1.569267344973    79.68338612   256.67105475
 Q    321 320 227     0.861162005664    24.85699804   215.57276912
 Q     97  95  18     3.120080127176   106.52762112    53.51985499
 Q    323  97  95     1.562465999630   136.89217320     2.89342416
 Q    324 323  97     0.859185660960    24.63100064   112.88719827
 Q    205 204 203     2.010721263627   117.65782919   207.99380452
 Q    326 205 204     1.414602417642   121.44379311   193.62394370
 Q    326 205 204     0.800624756050   148.32954414   175.58122602
 Q     98  45  44     2.446303333604    71.40904272    23.25744478
 Q    329  98  45     1.476279106402   161.39025579   288.05026358
 Q    330 329  98     0.824621125124    28.28684736   136.01553180
 Q     95  18  17     1.818653347947    98.64912963    49.73868741
 Q    332  95  18     1.435618333681   124.33438942   196.95049823
 Q    332  95  18     0.790126572139   152.13056701   208.07915530
 Q    113  71  30     2.134689672997    63.87152416   213.75764947
 Q    335 113  71     1.649787865151    84.70668842   318.47673638
 Q    335 113  71     0.892468486839    87.12068127   295.78148714
 Q    257 195 194     3.182514728953    89.50991761   305.18111889
 Q    338 257 195     1.528692251567   147.43054893   120.75764826
 Q    339 338 257     0.841783820229    26.03995982   159.94306455
 Q    204 203 119     3.093832574656    90.33240478    63.11708631
 Q    341 204 203     1.555056269078   108.46384568   355.42909325
 Q    341 204 203     0.850470458041   131.94068319     5.34958186
 Q    259 258 257     1.818873277609    99.96193099   251.01145136
 Q    344 259 258     1.602154799013   138.33279732   295.31807614
 Q    345 344 259     0.862902080192    22.62593570   168.11957226
 Q    182 144 143     3.100983714888   117.95115282   268.74014111
 Q    347 182 144     1.524663897389   116.14975322     8.00527241
 Q    347 182 144     0.816945530620   134.67982187   347.74378942
 Q    174 173 155     2.716505107671   102.17316248   208.25844820
 Q    350 174 173     1.452274078816    50.00886826    30.77970516
 Q    350 174 173     0.819145896651    78.67957376    24.61592868
 Q     86  59  13     1.764482927092   125.21531065   239.83915593
 Q    353  86  59     1.538960688257   146.70731428   228.50952119
 Q    353  86  59     0.839404550857   155.06910130   276.14236701
 Q    122 110  44     2.948864188124    51.55584465    76.35781271
 Q    356 122 110     1.501366044641   112.38429229   311.18444873
 Q    356 122 110     0.811233628494   104.26600634   284.65171230
 Q    104  92  27     2.090095691589   111.62258353   122.03723987
 Q    359 104  92     1.547287949930   122.79212903   146.06774658
 Q    359 104  92     0.830903123114   147.31074742   142.85899782
 Q    170 161  67     2.357986429138   131.75747623   157.72255386
 Q    362 170 161     1.589308025526    68.76575933    35.37602818
 Q    362 170 161     0.864985549012    55.24586927    57.34290841
 Q    100  98  45     2.412695587926   144.22100226   246.33355299
 Q    365 100  98     1.636581803638    60.71934413   186.00553537
 Q    365 100  98     0.864927742647    42.84252951   169.64828788
 Q    216 215 122     2.913176959953   107.07624634   117.56684886
 Q    368 216 215     1.517102501481   115.22910195   140.33705236
 Q    369 368 216     0.823468275042    24.89533623   120.68566136
 Q    237 236 137     2.501079766821   117.46361332   359.03318888
 Q    371 237 236     1.551160855617   164.68462709     2.78133167
 Q    372 371 237     0.854283325367    25.47423751   171.88929642
 Q    256 255 254     2.179747691821    88.90719945   250.44476838
 Q    374 256 255     1.546673850558   108.05170125     8.41042778
 Q    375 374 256     0.838212383588    23.96280647   139.19812320
 Q    243 242 236     3.013320427701    76.96981688   291.31003039
 Q    377 243 242     1.535545505675   136.78003518    77.86007637
 Q    378 377 243     0.833606621855    24.46626350   354.26632411
 Q    330 329  98     2.314260140952   165.59605865   121.38969022
 Q    380 330 331     1.580632784678    76.25086936   123.98316103
 Q    380 330 331     0.851058164875    67.81834391   145.69864429
 Q    291 290 158     2.631121433914   106.77355092    84.72542444
 Q    383 291 290     1.569203619675   147.42349280    34.75128813
 Q    384 383 291     0.857554662981    24.22282672   319.18821879
 Q     65  29  14     1.909712020175   112.87539223   133.42179273
 Q    386  65  29     1.582750770020   140.13452907    97.05381012
 Q    387 386  65     0.846935652810    22.22469991   145.17694846
 Q     77  29  14     1.728149299106   114.84583184   293.53172098
 Q    389  77  29     1.524007873995   166.22838217   326.24168678
 Q    389  77  29     0.831504660239   164.10177172    79.71256129
 Q    282 281 140     2.402956512299   116.21009450   300.32281982
 Q    392 282 281     1.568884954355    71.52927082   253.06563492
 Q    392 282 281     0.857204759669    47.03033515   256.97961711
 Q    251  34  32     2.060558176805    69.57264335   245.02055982
 Q    395 251  34     1.450723957202    70.84629718   224.34029387
 Q    396 395 251     0.813695274658    28.60127455   205.25957960
 Q    215 122 110     2.743519637254    65.82838520   242.90547658
 Q    398 215 122     1.625115380519    80.32497778   124.30400621
 Q    398 215 122     0.860058137570    61.75106525   113.94245989
 Q    315 314 241     2.386650372384    76.92530508   316.92438385
 Q    401 315 314     1.548709139897   142.76525841   284.09106805
 Q    401 315 314     0.825469563340   165.00253246   285.07993148
 Q     63  62  18     2.284119086212   121.19113888   188.89111223
 Q    404  63  62     1.504991694329    98.15456241   175.45020652
 Q    405 404  63     0.824863625092    26.43611424   349.16053446
 Q     32  24  23     1.767540664313   125.85636836   337.81170982
 Q    407  32  24     1.504559736268   143.76330107   305.88418091
 Q    408 407  32     0.828130424511    25.87087894   193.04059734
 Q    173 155 133     2.255060974785   144.35290888   203.39866289
 Q    410 173 155     1.423587018766    77.41097095   287.05606850
 Q    410 173 155     0.800312438989    63.75431824   261.62917548
 Q    203 119  86     2.543481865475   122.53783320   224.28289664
 Q    413 203 119     1.536261696457    68.41150692    66.39085688
 Q    414 413 203     0.849176071260    25.61947243   307.75159826
 Q    381 380 330     2.083482661315   141.13529156   205.28954008
 Q    416 381 380     1.571909666616    93.58524272   142.01656792
 Q    417 416 381     0.856854713472    23.55185394   337.41753933
 Q    293 188 103     2.228474814756    87.77426827    68.47022135
 Q    419 293 188     1.501665741768    79.50587491   206.83546532
 Q    419 293 188     0.822313808713    57.62242357   194.45059322
 Q    233 129 128     2.477680366795    95.93175353   251.23505641
 Q    422 233 129     1.623514705816   156.86994248   161.57438776
 Q    422 233 129     0.856212590424   160.30356547   102.16600543
 Q    228 227  51     2.214158982548   140.59249835   297.27748895
 Q    425 228 227     1.557016377563    89.72577550   205.17603626
 Q    426 425 228     0.850235261560    24.13574529   306.07033065
 Q    309 308 301     2.431481030154    76.35211832   219.46736443
 Q    428 309 308     1.322346399398   100.86931352    91.02110331
 Q    429 428 309     0.770519305404    33.07384576   156.56505443
 Q     83  20   3     1.718894993884   118.16359548    83.07946503
 Q    431  83  20     1.552385261461   128.25048112   242.61341447
 Q    432 431  83     0.846994687114    24.80022579   154.57239776
 Q    174 173 155     2.521547144116   129.03157658    58.23482512
 Q    434 174 173     1.529215485143    69.82637567   193.81852754
 Q    435 434 174     0.823771813065    26.93208095   330.17736641
 Q    139 138 137     1.790865712442   104.56508281   121.23630542
 Q    437 139 138     1.552095357895   166.48288545   279.66471760
 Q    438 437 139     0.852584306682    25.16443868   230.03627032
 Q    120 119  86     2.317973252650   135.32879209   356.37843620
 Q    440 120 119     1.618054387219    82.36519439   128.99296481
 Q    440 120 119     0.853756405540    63.10523590   141.26628517
 Q     47  12  10     2.148231831065    96.26780524   330.64519989
 Q    443  47  12     1.506585543539   137.03057086   214.99175368
 Q    444 443  47     0.844926032266    27.21826512   212.17283450
 Q    401 315 314     2.276378703116    75.76774777   200.07528572
 Q    446 401 315     1.478648031142    98.78372893   301.05106373
 Q    447 446 401     0.820060973343    27.02268742    67.91457410
 Q    191 174 173     2.646714944984   104.85342103   197.25721786
 Q    449 191 174     1.520328911782   105.43005430   322.69971169
 Q    449 191 174     0.826680107418   130.48679023   328.00305270
 Q     59  13  10     1.841765457380   103.34743508   171.68102495
 Q    452  59  13     1.662949187438   140.87788516   278.78515870
 Q    452  59  13     0.872123844417   159.84631664   293.28560410
 Q    227  51  50     2.359597423291   106.84883322   234.43711795
 Q    455 227  51     1.538928198455    66.09086650    11.08044859
 Q    456 455 227     0.828794305000    25.28070890   311.84922267
 Q    427 426 425     1.885444244734   102.46822137   200.60597295
 Q    458 427 426     1.537693077308   146.22064931   214.80547443
 Q    459 458 427     0.850411665019    25.36590051   144.63413461
 Q     44  25  23     1.818625854870   126.39413764    56.01746216
 Q    461  44  25     1.496729768529   134.65162089    72.04500913
 Q    462 461  44     0.829035584279    28.00970288   201.45659492
 Q    413 203 119     2.307162759755   142.61760532   152.55227775
 Q    464 413 203     1.433143398268    90.48866263   125.40114382
 Q    464 413 203     0.817924201867    61.47715336   119.91511262
 Q    256 255 254     2.287793696993   113.36054521   110.99952351
 Q    467 256 255     1.592168332809   132.73356252   111.04924443
 Q    468 467 256     0.845931439302    21.97633502   145.01857060
 Q    436 435 434     2.034748141663    81.48110884   208.85342612
 Q    470 436 435     1.608539710421   139.23954527    22.78550316
 Q    470 436 435     0.863017960416   153.76990821   353.15127512
 Q    209 131  57     2.349319050278   158.94561555   307.55127532
 Q    473 209 131     1.574325252291   109.71352717    76.82974538
 Q    474 473 209     0.850529246999    24.58724509   257.85951037
 Q    422 233 129     2.401374606345    64.55089797   192.09036814
 Q    476 422 233     1.650727112517   104.26707373   304.48431113
 Q    477 476 422     0.879374777896    21.24018367    35.65573221
 Q    277 276 275     1.820357107823    98.68377935   123.32562100
 Q    479 277 276     1.671795442032   158.63359959   293.56940984
 Q    479 277 276     0.877553417178   164.15982893   359.10272302
 Q    380 330 331     1.962702218881   130.61746404    22.57109870
 Q    482 380 330     1.564257012131    77.93368052   298.84804688
 Q    482 380 330     0.837018518314    73.44126637   273.72653418
 Q    414 413 203     2.190844585999   134.85292840   146.48237951
 Q    485 414 413     1.484486443185    66.67744774   335.53212049
 Q    485 414 413     0.833606621855    52.10678363   307.49008789
 Q     51  50  25     2.426149212229   152.69379937   182.55158540
 Q    488  51  50     1.521906698849    88.98976924   218.72807345
 Q    488  51  50     0.837317144217    71.48782211   240.72177671
 Q    304 303 302     2.007535802919   108.29950959   124.99736514
 Q    491 304 303     1.607669120186   142.04419939   127.17114737
 Q    491 304 303     0.870287308881   162.85572799   152.26694063
 Q    112 111 110     2.208053441382    99.81400206   271.73516235
 Q    494 112 111     1.559583277674   117.75920718   142.13441075
 Q    494 112 111     0.848115558164   121.51525339   169.88468937
 Q    240 239  76     2.128778992756   125.43371045   111.60059265
 Q    497 240 239     1.609751533623    67.91168014   264.08646277
 Q    497 240 239     0.847643793111    68.36109663   241.54908110
 Q    303 302  71     2.034846431552   139.29109381   264.47156225
 Q    500 303 302     1.518881167175    82.55078097   143.92327465
 Q    500 303 302     0.826075057123    75.17136871   120.33181819
 Q    202 201 200     2.090765410083    99.03583095   239.58116486
 Q    503 202 201     1.524893438900   147.67111875   296.06810161
 Q    503 202 201     0.830963296422   154.10407031   348.60853652
 Q    434 174 173     2.155203006679   103.04994818   347.16154748
 Q    506 434 174     1.565662798945    88.96756362   173.61582582
 Q    506 434 174     0.854868410926    75.08536739   152.51074002
 Q    157 155 133     1.951922129594   119.76255607   355.82905532
 Q    509 157 155     1.649515080258   157.99634130   185.47317460
 Q    509 157 155     0.865852181380   172.19021888   258.78628472
 Q    259 258 257     2.169838703683    99.31592594   170.96872717
 Q    512 259 258     1.441006592629   135.87886648   279.70510573
 Q    513 512 259     0.815414005276    28.56380539   167.52468806
 Q    130 129 128     2.435610806348   120.00507609   197.48989184
 Q    515 130 129     1.608570794215   108.09716294   278.04071525
 Q    516 515 130     0.861684396981    23.25193160   196.25020294
 Q    382 380 330     2.311428129966   102.79040364   115.75974769
 Q    518 382 380     1.555313473227   159.37602166   108.88213229
 Q    519 518 382     0.839702328209    24.47986356   217.70463778
 Q    419 293 188     2.207441958467   116.51107427    43.26958115
 Q    521 419 293     1.578511957509    68.95637733   294.57016631
 Q    521 419 293     0.865852181380    72.13957371   268.53013566
 Q    445 444 443     1.947947637900   102.22445180   218.93115853
 Q    524 445 444     1.586946753990   144.17362058   308.33778760
 Q    524 445 444     0.866602561732   167.28513128   326.96201075
 Q    361 359 104     1.936440032637    88.63245808   229.65601675
 Q    527 361 359     1.432968945930   130.59167011    49.20906410
 Q    527 361 359     0.786956161422   157.40254679    45.58507730
 Q    171 170 161     2.408713349488   103.99383431   304.69493914
 Q    530 171 170     1.550161281932   147.57620648   130.09778077
 Q    531 530 171     0.845281018360    23.70138759   323.51750435
 Q    387 386  65     1.982246200652   115.90563022    10.58275080
 Q    533 387 386     1.543437721452    91.67633543   133.58034639
 Q    533 387 386     0.842080756222    90.29176426   157.81826318
 Q    268 267 266     1.896154002184    80.91595129   199.56155357
 Q    536 268 267     1.506585543539   122.21712964    39.43502674
 Q    537 536 268     0.823771813065    25.65856854   197.43546134
 Q    385 384 383     2.152974686335    95.94726124   147.50545560
 Q    539 385 384     1.463215636877   129.46663838   341.50991076
 Q    540 539 385     0.812773031049    25.93417863   188.19631573
 Q    515 130 129     2.163561878015    78.47434800   355.11591962
 Q    542 515 130     1.573308615625   133.77152880    79.44107191
 Q    543 542 515     0.853404944912    23.73523306    55.29708684
 Q    306 305 285     2.471942555967   139.32221705    89.74272800
 Q    545 306 305     1.625730604990    65.96343969   192.85495397
 Q    546 545 306     0.863191751582    22.44617569   313.79817685
 Q    379 378 377     2.005143386394    96.78921827   228.29024893
 Q    548 379 378     1.484621163799   142.03715120   243.10618822
 Q    548 379 378     0.828613299435   161.85887188   283.73289445
 Q    148 146  73     2.374426246486    88.43451100   319.04157593
 Q    551 148 146     1.478445129181   104.75051173    30.78013507
 Q    551 148 146     0.814432317630   125.95735742    15.79498455
 Q    250 248 139     3.203591734288   102.57896259   247.33152470
 Q    554 250 248     1.650030302752    31.15132901   331.95845958
 Q    555 554 250     0.884872872225    22.64578693   144.33629383
 Q    348 347 182     2.662292245416    95.21436119    50.39341358
 Q    557 348 347     1.548967397978   108.39012059   322.74654807
 Q    558 557 348     0.827586853448    23.92059603   131.42506344
 Q    129 128  90     2.152254631776    77.97066354   359.13564016
 Q    560 129 128     1.498999666444   170.00866538   217.17453105
 Q    560 129 128     0.820060973343   158.89600056   109.48894322
 Q     64  62  18     2.115419580131   144.53713489   145.61780516
 Q    563  64  62     1.558524943657    77.59053791   276.24219166
 Q    563  64  62     0.855394645763    60.34889486   256.52428272
 Q     35   6   4     2.256612505505   141.19653661   189.75327089
 Q    566  35   6     1.546156525065   127.06627026   312.49218631
 Q    567 566  35     0.845517592957    23.91152063   136.09658144
 Q    440 120 119     2.352190468478   115.58290209   297.90096916
 Q    569 440 120     1.515684663774    77.71137330    70.07840977
 Q    570 569 440     0.818290901819    23.89117754   348.56695363
 Q    278 189 188     3.104528949776    93.90496665    49.74197438
 Q    572 278 189     1.641767340399    53.11954245   210.50106096
 Q    572 278 189     0.866487160897    44.96208286   236.20668413
 Q    496 494 112     1.834693434882   137.08592565   101.18663072
 Q    575 496 494     1.520822146078   152.19580219    37.73486339
 Q    575 496 494     0.833486652563   165.77427896   105.72879094
 Q    244 242 236     2.186641260015    92.83276646    62.32097913
 Q    578 244 242     1.609782594017   129.41132886    60.82108494
 Q    578 244 242     0.858020978765   144.95849151    40.27150653
 Q    549 548 379     1.905413340984    96.97661345   229.82052041
 Q    581 549 548     1.458012345627   131.08454395   114.31875565
 Q    581 549 548     0.810740402348   135.96088015   150.64855280
 Q    412 410 173     2.221643535764   143.63757401   285.44952986
 Q    584 412 410     1.530914759221   126.27651368   152.57946761
 Q    585 584 412     0.832826512546    24.94998750   182.07337945
 Q    260 257 195     2.172049723188   107.69562832   248.03686480
 Q    587 260 257     1.430000000000   110.02699024   147.40730021
 Q    588 587 260     0.783198569968    26.69461259   284.70137630
 Q    229 228 227     2.318814352207   103.44236527   115.52246343
 Q    590 229 228     1.436210291009   140.73195571   276.29122326
 Q    591 590 229     0.800062497559    27.59992527   213.52175053
 Q    580 578 244     2.066155850850   100.81676263   144.19779680
 Q    593 580 578     1.467923703739   133.80937162   246.94866473
 Q    594 593 580     0.797809501072    24.62675336   154.53203776
 Q     70  68  28     2.225780761890   130.94152270    21.49147686
 Q    596  70  68     1.591288785859    83.97926356   204.09175990
 Q    597 596  70     0.853522114535    23.35688900   317.35305273
 Q    543 542 515     2.869093933631   103.79695569   150.08984014
 Q    599 543 542     1.531306631606    72.18165736   158.34154153
 Q    600 599 543     0.839106667832    24.16845036   270.25119172
 Q    429 428 309     2.510836513993   143.55335597   356.55748013
 Q    602 429 428     1.473974219585    74.75408225   314.85906323
 Q    602 429 428     0.821218606706    53.11507486   331.50583649
 Q    504 503 202     2.157336320558   113.17813747   288.68011286
 Q    605 504 503     1.564960063388    79.97865605   216.80362638
 Q    605 504 503     0.847112743382    64.11597409   199.23000743
 Q    264 263  71     2.436288160296   155.41086565   221.86431230
 Q    608 264 263     1.529378958924    74.69351227   118.68158196
 Q    609 608 264     0.824317899842    23.07842805    53.57773107
 Q    191 174 173     2.236671634371   143.85056216   272.79589807
 Q    611 191 174     1.481215716903    90.96506558   324.76883893
 Q    612 611 191     0.819390017025    28.42218952   328.75198943
 Q     65  29  14     1.926084110313   107.02677724   207.37709140
 Q    614  65  29     1.619691328618   126.63844457   136.97104362
 Q    614  65  29     0.848528137424   150.29743559   137.65829326
 Q    599 543 542     1.976410888454    54.06792910   334.07159015
 Q    617 599 543     1.526335480817   112.64340205   137.88167350
 Q    618 617 599     0.822192191644    24.33962681    45.21909036
 Q    142 140  33     1.956757522025    99.64635184   101.63230541
 Q    620 142 140     1.624161322037   145.76036344   118.61564505
 Q    620 142 140     0.859011059300   163.82017824    86.17413633
 Q    340 339 338     2.214904061128   142.59683554   212.53672815
 Q    623 340 339     1.597310239121   158.14861084   258.36156959
 Q    623 340 339     0.846935652810   144.91319214   218.77272911
 Q    287 234 233     2.337434491061   143.11328476    84.30439925
 Q    626 287 234     1.608477541031    96.21768463   162.11126365
 Q    626 287 234     0.867986175005    74.34137675   168.69046874
 Q    395 251  34     2.279780691207   134.68144446     3.03590511
 Q    629 395 251     1.548676854608   105.75068314   338.96821312
 Q    630 629 395     0.834925146345    23.38700661   216.38152590
 Q    292 290 158     2.485538171101   101.96681172   266.55896784
 Q    632 292 290     1.529607792867   142.15602845   262.42616230
 Q    633 632 292     0.835463942968    26.30494157   143.09167014
 Q    273 272 165     2.456603346086   124.90382308   196.29937240
 Q    635 273 272     1.643715303816   114.79641639   333.65931996
 Q    636 635 273     0.878009111570    22.29580443   261.26056075
 Q    394 392 282     2.000474943607    87.96142632    70.19247918
 Q    638 394 392     1.540422020097   149.27816247   316.27883742
 Q    638 394 392     0.838391316749   169.84369115   279.65279905
 Q    615 614  65     2.291266025585   159.43287104   332.05224943
 Q    641 615 614     1.519638114815    73.53452121   336.23848642
 Q    641 615 614     0.828311535595    52.76049015   351.27389464
 Q    104  92  27     1.969035296789    99.80571342   225.72315009
 Q    644 104  92     1.614589731170   144.67032910   315.72143913
 Q    645 644 104     0.861916469271    21.80214963   193.61735051

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.118348437962     0.00000000     0.00000000
 H      1   2   0     2.173267214462   108.86772496     0.00000000
 C      1   2   3     2.941242021038   108.88433622   236.07437030
 H      4   1   2     2.113622989417   107.16271119   133.85745252
 H      4   1   2     2.047978437267   110.92041863   250.96947018
 C      4   1   2     2.950091892347   109.72579092    16.45776572
 H      7   4   1     2.093761978745   109.26198390   175.17428677
 H      7   4   1     1.960767306336   104.29666824    63.05115104
 C      7   4   1     2.854299804575   115.39424045   300.12302311
 H     10   7   4     2.050069812269   105.13765888     3.58992835
 H     10   7   4     2.075690187641   111.12001066   238.20580231
 O     10   7   4     2.623998886991   111.41277046   115.30696697
 H     13  10   7     1.878638709904   105.68963163   199.46023042
 O      1   2   3     2.750119682775   108.32084876   116.88790223
 H     15   1   2     1.813447995037   104.99338290   311.29447013
 O      8   7   4     5.677015348409   118.39375561   218.01110627
 H     17   8   7     1.884237958706   141.11623839   246.92971831
 H     17   8   7     1.864423378934    57.76581969   309.69565950
 O      3   1   2     5.210986202702   143.71744442   251.98964762
 H     20   3   1     1.759983426236    62.90339838   247.93429774
 H     20   3   1     1.834981487004   131.97991023   338.10397639
 O      6   4   1     5.614649523829   130.80264871    45.77168638
 H     23   6   4     1.814924303654   148.88486766   180.80388850
 H     23   6   4     1.825225029698    64.76187409   272.65121216
 O     22  20   3     4.014322768882   134.80457952    26.49005079
 H     26  22  20     1.809011840433   157.09411069   334.44808088
 H     26  22  20     1.788064420052   103.35560827   177.45412028
 O     14  13  10     6.336925466224   131.13468099   262.72309251
 H     29  14  13     1.833813452840    31.70526267   201.11888520
 H     29  14  13     1.942928888251    82.48363616    22.33654167
 O     24  23   6     3.607348105507   172.77313757   170.51455397
 H     32  24  23     1.820915627822   108.25528878   193.71873721
 H     32  24  23     1.905346303936    78.94089157    92.52919219
 O      6   4   1     5.297337518602   111.18767789   250.96504722
 H     35   6   4     1.863177970994    82.95673057   348.83196686
 H     35   6   4     1.852895506385    66.35671598   227.59057008
 O     14  13  10     3.568031141998   162.48300600    61.66205612
 H     38  14  13     1.822483862048   123.49842611    98.52800962
 H     38  14  13     1.781662020458   122.78770835   306.09715271
 O     37  35   6     3.253952567806   158.46507595    26.98829049
 H     41  37  35     1.828255099844   143.59555316   300.53525480
 H     41  37  35     1.760896254469    88.47862590    54.30040183
 O     25  23   6     6.100567495792   114.33146400   156.37195833
 H     44  25  23     1.889253643319    71.27319931   244.73609045
 H     44  25  23     1.760693444649    32.57067312   100.42368049
 O     12  10   7     6.050252677903   165.19036075    33.43048080
 H     47  12  10     1.843137000465    60.50847693    94.73812605
 H     47  12  10     1.809209233836    81.93391122   206.89456578
 O     25  23   6     3.903919903730   127.82669795   231.85418742
 H     50  25  23     1.854051519083   131.02834145   174.54789277
 H     50  25  23     1.881867429676   126.14694372     8.50545902
 O     31  29  14     3.516211137365   161.05003658    50.24983973
 H     53  31  29     1.847684498861   109.94510444   244.01264255
 H     53  31  29     1.838966672776    83.90363975   143.37783207
 O     52  50  25     5.493255426779   103.41083028    42.69966703
 H     56  52  50     1.785066154424   140.11734735    74.87257703
 H     56  52  50     1.880918381540    69.32177878     0.99919860
 O     13  10   7     4.992526266168   131.86578482     2.97177650
 H     59  13  10     1.822091930030    13.23646230   277.19591095
 H     59  13  10     1.860972515223   112.01125856   318.11091190
 O     18  17   8     3.963292305468   152.95377198    81.06160913
 H     62  18  17     1.806443763361   103.22024873   296.17912379
 H     62  18  17     1.848167616793   148.80055557   101.21941777
 O     29  14  13     5.225289247109   110.33677415   292.91418218
 H     65  29  14     1.850967214150    15.03303373    19.59926392
 H     65  29  14     1.849519675637   117.86297823     2.49367932
 O     28  26  22     3.753188304840   147.14717627   295.20160525
 H     68  28  26     1.876165939812   127.87871023   356.61465161
 H     68  28  26     1.821797925683   124.49262138   166.71802497
 O     30  29  14     5.928622352882    85.58430529   180.51694824
 H     71  30  29     1.811280565790    54.16243959   349.42436542
 H     71  30  29     1.840131435907   161.33599289   332.55667825
 O     36  35   6     3.796092469172   137.15684305   137.64389198
 H     74  36  35     1.814924303654    90.68900682   160.53352925
 H     74  36  35     1.754700009503   140.33181481    34.57430195
 O     29  14  13     5.914872986415   101.85631463   108.37551630
 H     77  29  14     1.811773391028     7.90279314   209.29683312
 H     77  29  14     1.889159131018   102.66967583    63.78341773
 O     40  38  14     3.800041444423   158.13350818     7.30886740
 H     80  40  38     1.911708078912   114.54628261    20.92304839
 H     80  40  38     1.809899941213   103.33777287   130.74192788
 O     20   3   1     4.976442273965   134.61930312   162.33596562
 H     83  20   3     1.797128559812    97.07820951   213.81526199
 H     83  20   3     1.788563642336    13.65459943   296.02609203
 O     59  13  10     5.268439877265   114.78293577    47.33073993
 H     86  59  13     1.782864221688    15.83245706   147.03314553
 H     86  59  13     1.862123513693    96.87811383    17.35117968
 O     61  59  13     3.329191194537   175.06710367   154.62478015
 H     89  61  59     1.810787606423   120.62629328   149.80780076
 H     89  61  59     1.823267473333   106.98004883   266.37029847
 O     27  26  22     3.612739260076   159.17832167    87.96900702
 H     92  27  26     1.874737858053   124.28198922   335.19321249
 H     92  27  26     1.824442259198   115.53753615   184.79589276
 O     18  17   8     5.261623355643   137.18439690   238.96621510
 H     95  18  17     1.929464982275    39.78865857   181.93687778
 H     95  18  17     1.804366878985   135.07967908   214.53485095
 O     45  44  25     3.757134851178   160.39819338   133.16059903
 H     98  45  44     1.844299129837   130.04771306   326.40269470
 H     98  45  44     1.975102846538   125.29334360   101.75126600
 O     42  41  37     3.401612024223   153.63825805   263.75451006
 H    101  42  41     1.951914214416   106.53318165   110.30253121
 H    101  42  41     1.853569934743   117.47182290   356.21502439
 O     92  27  26     5.266677245007    71.44151794    77.25654574
 H    104  92  27     1.931314901188   110.07943442   354.79809713
 H    104  92  27     1.836246018912     7.79625120     0.50731106
 O     54  53  31     3.790867870889   150.95850155    48.07441832
 H    107  54  53     1.796432941996    93.74626284     6.33769188
 H    107  54  53     1.767171814267   124.08056751   249.01428053
 Q     44  25  23     6.162651604555   173.04537256   205.41843667
 Q    110  44  46     2.918327018608    74.37208306   310.09558829
 Q    111 110  44     1.577100718357    24.72261064   163.15162979
 Q     71  30  29    12.785236801256    95.24051680   233.41966965
 Q    113  71  30     2.887635096573   131.05656048   349.81115621
 Q    113  71  30     1.585681799350   115.07965667    13.67836073
 Q     82  80  40     5.098024416724   162.22823623   104.27747530
 Q    116  82  80     2.921995718118    59.05349392   161.57984941
 Q    117 116  82     1.584893379185    25.10683646    11.09653638
 Q     86  59  13     7.626022534126   111.11669068   166.20819396
 Q    119  86  59     3.071488100316   112.44718163    79.15698492
 Q    120 119  86     1.633711687318    22.80709324   150.08620436
 Q    110  44  46     8.353829285485   141.14857091    90.45671289
 Q    122 110  44     2.745050812584   117.62247914   306.48750193
 Q    122 110  44     1.513315530715   137.15266666   330.69737712
 Q     34  32  24     7.835530143303   103.16964178   228.87756186
 Q    125  34  32     2.890045605855    39.15883892    69.70298503
 Q    125  34  32     1.549344958270    15.63125776    84.35728174
 Q     90  89  61     5.950867315175   163.67087424   334.41961956
 Q    128  90  89     2.922912173500   126.41152612   233.27688983
 Q    129 128  90     1.563455754893    23.04095706   263.47728053
 Q     57  56  52     8.195008236309   128.36982768   101.16606704
 Q    131  57  56     2.916674598307    88.64308432   133.15645359
 Q    132 131  57     1.580267590459    24.90102816   147.19888146
 Q    121 120 119     6.987260783042    89.54113745   260.15677483
 Q    134 121 120     2.906801776548   117.36703447     5.98868357
 Q    134 121 120     1.592087258443    94.43339567   356.83777210
 Q    129 128  90     7.059866101747    97.15565761    33.55490810
 Q    137 129 128     3.154710868170   125.59711855   156.96718168
 Q    138 137 129     1.674194973584    21.67757497   257.02336107
 Q     33  32  24     8.007869180968   150.12023713   111.35588124
 Q    140  33  32     3.099208472697   118.07083396   135.75222736
 Q    140  33  32     1.632180868186   128.32743632   159.01019648
 Q    135 134 121     3.699859853094   163.85750415    91.16349801
 Q    143 135 134     3.070790431233    93.85860140    78.81697329
 Q    143 135 134     1.611704867541    71.92085546    71.86461595
 Q     73  71  30     9.301599833242   101.02009017   182.47591230
 Q    146  73  71     3.008227960915   156.86039413   266.96762693
 Q    146  73  71     1.637205327635   147.31539889   316.17705764
 Q     84  83  20     4.301317233072   167.90820152   137.49853852
 Q    149  84  83     2.836226490673    81.80424444   242.69438217
 Q    149  84  83     1.553143365487    59.76893615   230.59416580
 Q     55  53  31     9.414421390091   137.04574939   172.72718742
 Q    152  55  53     2.995141405323   148.38158515   286.04576954
 Q    152  55  53     1.601814628098   124.94633271   290.38945372
 Q    133 132 131    11.599809538611   113.95676411   248.93576618
 Q    155 133 132     2.772750536873    89.37847043   269.59096235
 Q    155 133 132     1.495870730392    61.55521187   265.58722236
 Q     21  20   3     8.528612702302   137.65377839   212.45441302
 Q    158  21  20     2.806100144150    67.25198314    21.85747649
 Q    158  21  20     1.558422667995    84.20034786    43.74701749
 Q     67  65  29     5.353964665652   121.80476112   263.32579429
 Q    161  67  65     2.839561119286    80.41605105   102.50978340
 Q    161  67  65     1.554866846727    95.21533866    81.54760793
 Q    132 131  57     5.881451936788   166.47642895   139.67448634
 Q    164 132 133     3.037407787732    59.27345628   270.88637810
 Q    165 164 132     1.627908852951    21.29461222    32.81056186
 Q    154 152  55     3.694015842916   120.23656209    57.84651011
 Q    167 154 152     2.857113432518   145.86134533   332.75968784
 Q    167 154 152     1.572679090878   170.34859080   312.55819401
 Q    161  67  65     4.403710677245   124.61701921   267.85712337
 Q    170 161  67     3.037349002418    69.60154141     7.73770274
 Q    170 161  67     1.638077573476    67.57758699   342.54890480
 Q    155 133 132     6.471946467390   132.70692671    25.88100147
 Q    173 155 133     2.965124228146    54.71934685     2.01054466
 Q    173 155 133     1.605822510831    54.42277179   333.09988653
 Q    159 158  21     9.729539042538   148.23938884   209.78147664
 Q    176 159 158     3.008940136105    23.53085107    58.44339947
 Q    176 159 158     1.578911137342    44.00326325    84.05258769
 Q     55  53  31     5.315608488965   165.84240503   311.83508191
 Q    179  55  53     3.063630162855    68.70441783   235.20383757
 Q    179  55  53     1.657581763964    47.77390466   222.08365844
 Q    144 143 135     6.878213749804   131.26686462    14.92090722
 Q    182 144 143     2.862295757713    89.77863402    21.57297976
 Q    182 144 143     1.587707367728    70.72855195     2.74299301
 Q    125  34  32     5.545726454156   120.41278041   174.87279360
 Q    185 125  34     2.870580458248    70.19125925   359.39729093
 Q    186 185 125     1.531844221947    26.30015359   179.31138756
 Q    103 101  42     7.789546480799   134.72485461   261.52181835
 Q    188 103 101     2.986843523908    41.78305317   162.30231627
 Q    188 103 101     1.632290260021    64.93846519   154.73985764
 Q    174 173 155     6.744469370959   112.21179847   270.68497613
 Q    191 174 173     3.010482604385    36.17709267    71.07502757
 Q    192 191 174     1.605822510831    23.85441568   173.50000057
 Q    169 167 168     5.996985668726    91.39725658   105.33140213
 Q    194 169 167     2.888809698508    20.29793897   284.59871584
 Q    195 194 169     1.588831567662    24.98552132   183.28669083
 Q    131  57  56     5.285932537754    56.07064495    19.08162204
 Q    197 131  57     2.909441896146   100.62432210    97.01834928
 Q    197 131  57     1.601034152474   115.89561020   117.59045496
 Q    185 125  34     6.351419857388    68.06787329   233.30068814
 Q    200 185 125     3.010601223057    51.13691345   235.65559394
 Q    201 200 185     1.637314383777    23.82670741   343.26207281
 Q    119  86  59     6.952060769175    67.69442648   302.96609659
 Q    203 119  86     3.063746723822    61.68542519    43.92157013
 Q    204 203 119     1.651105967241    22.05357113   260.50601159
 Q    163 161  67     3.997876311166    93.53405213   254.31340165
 Q    206 163 161     2.782136424891   141.27435257    87.16167385
 Q    206 163 161     1.538589905240   166.05287470    66.14482427
 Q    131  57  56     4.233028721160    58.12227359   312.17640462
 Q    209 131  57     2.971981128432    60.62429693   328.30766548
 Q    209 131  57     1.606711793751    49.95751656   354.31944256
 Q    159 158  21     3.600114276982   129.15128336   194.04991897
 Q    212 159 158     3.046740225268   117.37027591    41.83504123
 Q    212 159 158     1.651754689406   134.82179326    20.83327388
 Q    122 110  44     4.383879533433    46.90953992   180.40923345
 Q    215 122 110     3.019366073238    82.68096645    27.60438289
 Q    216 215 122     1.605377684642    22.01384193    31.64327531
 Q    207 206 163     4.961529856241   159.52421921   214.43770621
 Q    218 207 206     3.093903579705    67.74495936   118.64633551
 Q    219 218 207     1.664890550542    22.05271839    60.16721225
 Q    210 209 131     5.277447211073   130.92611710   300.82862929
 Q    221 210 209     2.627331036765    66.33010397   186.40130162
 Q    221 210 209     1.492405157437    95.60986750   184.94108722
 Q    162 161  67     4.675115237417   106.40816409   132.78239542
 Q    224 162 161     2.688861825761   123.20169032    34.35929566
 Q    225 224 162     1.500994610566    27.65190739   140.39546362
 Q     51  50  25    10.618461781673   128.43887467   150.49840522
 Q    227  51  50     2.939906169187    74.77613704    67.31917875
 Q    228 227  51     1.581058317349    23.94446535   267.23097623
 Q    100  98  45     7.351739023839   130.07982723     3.72606499
 Q    230 100  98     2.723107817244    72.90968311   276.56945410
 Q    230 100  98     1.477132570289    68.07448898   306.13818544
 Q    129 128  90     4.876848273449   145.62539341    59.20524843
 Q    233 129 128     2.604602064974    56.98226449   153.54549623
 Q    234 233 129     1.482321223322    28.97759767    30.56668142
 Q    137 129 128     6.137916590583    75.73602845    53.12764904
 Q    236 137 129     3.056102589582   125.29635574   234.69295109
 Q    237 236 137     1.635786936161    23.50945559    46.12769972
 Q     76  74  36     7.271542406822   119.89646289   326.26178429
 Q    239  76  74     2.900775781150    47.67986758   241.27392504
 Q    240 239  76     1.579476467711    23.98755932   225.98578221
 Q    236 137 129     9.431229165034   125.92233267    64.11580706
 Q    242 236 137     2.760617597629    32.45640833   112.70551072
 Q    242 236 137     1.533591639780    36.53351303   161.23871936
 Q    209 131  57     7.301511501514   113.53706121   244.76112223
 Q    245 209 131     3.047619168722    84.19822418   173.60591454
 Q    245 209 131     1.613808415919   101.00704662   159.35085831
 Q    139 138 137     4.291010082832   113.53192950   231.35317475
 Q    248 139 138     2.864727588721   128.65192213    45.53329202
 Q    248 139 138     1.570406760417   148.59079524    23.55159260
 Q     34  32  24     5.100230451865   163.21523645   302.53178075
 Q    251  34  32     2.898990176666    58.47785400     6.29276303
 Q    252 251  34     1.583540888500    25.12366439    13.14828694
 Q    178 176 159     5.561159323169   112.82204629   127.78898945
 Q    254 178 176     2.988696126638    35.30863424   242.10435834
 Q    255 254 178     1.627360347644    23.54310354   187.80249833
 Q    195 194 169     6.067345319695   109.01426050   198.96825307
 Q    257 195 194     3.078862074553   130.00039712   198.68091607
 Q    258 257 195     1.657581763964    22.38773492    29.02935848
 Q    257 195 194     4.435103095600    55.21332372    74.46929894
 Q    260 257 195     3.026513071018   126.92371622   137.91310313
 Q    261 260 257     1.634913468238    23.76648227     7.73837670
 Q     71  30  29     3.736022499475    70.25218335   203.81893269
 Q    263  71  30     2.900160179653   162.20733210   131.13382364
 Q    263  71  30     1.589505705972   171.81739045   269.74929940
 Q    240 239  76     5.314231105440   148.10758091   284.47066564
 Q    266 240 239     3.076657541497    97.76120190   243.61753008
 Q    267 266 240     1.650673344158    22.86427795   204.74544998
 Q     86  59  13     3.910683108446   137.12197554   137.14345394
 Q    269  86  59     2.892268908214   123.68529441   332.08157559
 Q    270 269  86     1.545075033689    25.20923086   186.70646374
 Q    165 164 132     5.773847842252    78.18428928   207.74021660
 Q    272 165 164     2.829608546310    82.26323367    58.37992078
 Q    273 272 165     1.547384564176    26.75871694   268.67752371
 Q    179  55  53     4.429785707281   138.04971964    82.89435019
 Q    275 179  55     2.911711710839    82.50231977   238.55352691
 Q    276 275 179     1.592423674138    24.95318839    39.04480128
 Q    189 188 103     3.893432063028   151.41004018   103.82573592
 Q    278 189 188     2.694500319049    83.04951957   207.18769328
 Q    279 278 189     1.542067472937    29.15815913    25.02963738
 Q    140  33  32     4.326812629982    28.67887372   257.57158591
 Q    281 140  33     2.735146024946    66.24428607    68.47274399
 Q    282 281 140     1.548192085903    29.05127799   103.30132521
 Q    148 146  73     8.054468574302   107.06756150    85.51936880
 Q    284 148 146     2.721336860664    56.33805666   354.87270931
 Q    284 148 146     1.546461165876    69.96277775   326.79915851
 Q    234 233 129     4.870436884631   143.50668756   232.56583641
 Q    287 234 233     2.930842782749    60.14771570   291.96812191
 Q    288 287 234     1.586582371224    25.15974492   330.67050312
 Q    158  21  20     7.231974754589    96.52563212   173.58521479
 Q    290 158  21     2.793345077461    68.08013241   319.54528311
 Q    290 158  21     1.520613197905    88.73657437   303.80242817
 Q    188 103 101     4.273079889486    81.64174008     9.82861016
 Q    293 188 103     3.062347699407    73.88828022   256.90697581
 Q    294 293 188     1.634476559233    22.01907850   333.28636717
 Q     41  37  35     3.837028304542    99.32963984   169.64299326
 Q    296  41  37     3.026454074087   169.77389148    94.93248565
 Q    296  41  37     1.609709496557   154.91026893    42.29869547
 Q    187 186 185     4.271491741237   112.29400825   197.95915819
 Q    299 187 186     2.937354219567   125.03280560   109.69470743
 Q    299 187 186     1.607267345718   148.79128848    97.00291715
 Q     71  30  29     3.499056426626    90.84135693   134.64756182
 Q    302  71  30     3.012083562325   153.18148397    80.53074777
 Q    303 302  71     1.613808415919    22.36574107   161.36057773
 Q    285 284 148     4.295751118300   161.57635582   317.73230901
 Q    305 285 284     2.910055534162    70.58201632   160.97214712
 Q    306 305 285     1.594104687669    24.59239536   306.86134263
 Q    301 299 187     3.850824176230   116.76472230   243.64511930
 Q    308 301 299     2.989472682883   150.32579854   151.57461289
 Q    309 308 301     1.623515621751    23.06073771   119.90366121
 Q    116  82  80     4.447606051100   117.25294473    38.35230392
 Q    311 116  82     2.995856691452    77.81566369   211.56342018
 Q    311 116  82     1.617345050027    54.18946151   213.63282467
 Q    241 240 239     4.911288792684    90.64095431   259.78259083
 Q    314 241 240     3.009711469059   146.08422443   340.57789203
 Q    314 241 240     1.610042230118   130.27008942     5.12003630
 Q    128  90  89     5.002244644417    67.21009283    14.54180905
 Q    317 128  90     2.958854949770    74.19876632   305.93391354
 Q    318 317 128     1.597796692101    22.84830029    45.35397126
 Q    227  51  50     4.842052172363    77.67942690   179.26768524
 Q    320 227  51     2.965485512906    79.68338612   256.67105475
 Q    321 320 227     1.627360347644    24.85699804   215.57276912
 Q     97  95  18     5.896096956253   106.52762112    53.51985499
 Q    323  97  95     2.952632832864   136.89217320     2.89342416
 Q    324 323  97     1.623625597407    24.63100064   112.88719827
 Q    205 204 203     3.799712519906   117.65782919   207.99380452
 Q    326 205 204     2.673211157727   121.44379311   193.62394370
 Q    326 205 204     1.512961524972   148.32954414   175.58122602
 Q     98  45  44     4.622843341009    71.40904272    23.25744478
 Q    329  98  45     2.789763208330   161.39025579   288.05026358
 Q    330 329  98     1.558308090729    28.28684736   136.01553180
 Q     95  18  17     3.436756760159    98.64912963    49.73868741
 Q    332  95  18     2.712925483493   124.33438942   196.95049823
 Q    332  95  18     1.493122832477   152.13056701   208.07915530
 Q    113  71  30     4.033978862874    63.87152416   213.75764947
 Q    335 113  71     3.117647244202    84.70668842   318.47673638
 Q    335 113  71     1.686521023280    87.12068127   295.78148714
 Q    257 195 194     6.014081254891    89.50991761   305.18111889
 Q    338 257 195     2.888809698508   147.43054893   120.75764826
 Q    339 338 257     1.590740884200    26.03995982   159.94306455
 Q    204 203 119     5.846496270304    90.33240478    63.11708631
 Q    341 204 203     2.938630471396   108.46384568   355.42909325
 Q    341 204 203     1.607156250688   131.94068319     5.34958186
 Q    259 258 257     3.437172366989    99.96193099   251.01145136
 Q    344 259 258     3.027633794282   138.33279732   295.31807614
 Q    345 344 259     1.630648611954    22.62593570   168.11957226
 Q    182 144 143     5.860009966888   117.95115282   268.74014111
 Q    347 182 144     2.881197212341   116.14975322     8.00527241
 Q    347 182 144     1.543803319203   134.67982187   347.74378942
 Q    174 173 155     5.133450694896   102.17316248   208.25844820
 Q    350 174 173     2.744400280354    50.00886826    30.77970516
 Q    350 174 173     1.547961408396    78.67957376    24.61592868
 Q     86  59  13     3.334389500184   125.21531065   239.83915593
 Q    353  86  59     2.908214231676   146.70731428   228.50952119
 Q    353  86  59     1.586244716688   155.06910130   276.14236701
 Q    122 110  44     5.572545721682    51.55584465    76.35781271
 Q    356 122 110     2.837170651139   112.38429229   311.18444873
 Q    356 122 110     1.533009388481   104.26600634   284.65171230
 Q    104  92  27     3.949708450792   111.62258353   122.03723987
 Q    359 104  92     2.923950475685   122.79212903   146.06774658
 Q    359 104  92     1.570179346505   147.31074742   142.85899782
 Q    170 161  67     4.455948578574   131.75747623   157.72255386
 Q    362 170 161     3.003356910686    68.76575933    35.37602818
 Q    362 170 161     1.634585797433    55.24586927    57.34290841
 Q    100  98  45     4.559333905701   144.22100226   246.33355299
 Q    365 100  98     3.092691404635    60.71934413   186.00553537
 Q    365 100  98     1.634476559233    42.84252951   169.64828788
 Q    216 215 122     5.505106633960   107.07624634   117.56684886
 Q    368 216 215     2.866908244886   115.22910195   140.33705236
 Q    369 368 216     1.556129519801    24.89533623   120.68566136
 Q    237 236 137     4.726355798383   117.46361332   359.03318888
 Q    371 237 236     2.931269206776   164.68462709     2.78133167
 Q    372 371 237     1.614361525719    25.47423751   171.88929642
 Q    256 255 254     4.119126178589    88.90719945   250.44476838
 Q    374 256 255     2.922789996052   108.05170125     8.41042778
 Q    375 374 256     1.583991847042    23.96280647   139.19812320
 Q    243 242 236     5.694350362105    76.96981688   291.31003039
 Q    377 243 242     2.901760471900   136.78003518    77.86007637
 Q    378 377 243     1.575288218729    24.46626350   354.26632411
 Q    330 329  98     4.373317869050   165.59605865   121.38969022
 Q    380 330 331     2.986963081339    76.25086936   123.98316103
 Q    380 330 331     1.608266855651    67.81834391   145.69864429
 Q    291 290 158     4.972098935187   106.77355092    84.72542444
 Q    383 291 290     2.965365089543   147.42349280    34.75128813
 Q    384 383 291     1.620543457901    24.22282672   319.18821879
 Q     65  29  14     3.608832712788   112.87539223   133.42179273
 Q    386  65  29     2.990965493591   140.13452907    97.05381012
 Q    387 386  65     1.600476436864    22.22469991   145.17694846
 Q     77  29  14     3.265728893838   114.84583184   293.53172098
 Q    389  77  29     2.879957507791   166.22838217   326.24168678
 Q    389  77  29     1.571316086932   164.10177172    79.71256129
 Q    282 281 140     4.540929719968   116.21009450   300.32281982
 Q    392 282 281     2.964762899360    71.52927082   253.06563492
 Q    392 282 281     1.619882236469    47.03033515   256.97961711
 Q    251  34  32     3.893890637174    69.57264335   245.02055982
 Q    395 251  34     2.741470975030    70.84629718   224.34029387
 Q    396 395 251     1.537661225569    28.60127455   205.25957960
 Q    215 122 110     5.184500757446    65.82838520   242.90547658
 Q    398 215 122     3.071023005204    80.32497778   124.30400621
 Q    398 215 122     1.625274339257    61.75106525   113.94245989
 Q    315 314 241     4.510115581227    76.92530508   316.92438385
 Q    401 315 314     2.926636135506   142.76525841   284.09106805
 Q    401 315 314     1.559911406599   165.00253246   285.07993148
 Q     63  62  18     4.316359530204   121.19113888   188.89111223
 Q    404  63  62     2.844022136108    98.15456241   175.45020652
 Q    405 404  63     1.558766349257    26.43611424   349.16053446
 Q     32  24  23     3.340167786121   125.85636836   337.81170982
 Q    407  32  24     2.843205853672   143.76330107   305.88418091
 Q    408 407  32     1.564939705493    25.87087894   193.04059734
 Q    173 155 133     4.261447657638   144.35290888   203.39866289
 Q    410 173 155     2.690189593274    77.41097095   287.05606850
 Q    410 173 155     1.512371331259    63.75431824   261.62917548
 Q    203 119  86     4.806484152343   122.53783320   224.28289664
 Q    413 203 119     2.903113876336    68.41150692    66.39085688
 Q    414 413 203     1.604710214160    25.61947243   307.75159826
 Q    381 380 330     3.937211634659   141.13529156   205.28954008
 Q    416 381 380     2.970478777167    93.58524272   142.01656792
 Q    417 416 381     1.619220745023    23.55185394   337.41753933
 Q    293 188 103     4.211207096229    87.77426827    68.47022135
 Q    419 293 188     2.837736996633    79.50587491   206.83546532
 Q    419 293 188     1.553947894609    57.62242357   194.45059322
 Q    233 129 128     4.682137340636    95.93175353   251.23505641
 Q    422 233 129     3.067998168385   156.86994248   161.57438776
 Q    422 233 129     1.618007308316   160.30356547   102.16600543
 Q    228 227  51     4.184154093978   140.59249835   297.27748895
 Q    425 228 227     2.942334539625    89.72577550   205.17603626
 Q    426 425 228     1.606711793751    24.13574529   306.07033065
 Q    309 308 301     4.594833246816    76.35211832   219.46736443
 Q    428 309 308     2.498872549038   100.86931352    91.02110331
 Q    429 428 309     1.456070468112    33.07384576   156.56505443
 Q     83  20   3     3.248240791409   118.16359548    83.07946503
 Q    431  83  20     2.933582998496   128.25048112   242.61341447
 Q    432 431  83     1.600587995533    24.80022579   154.57239776
 Q    174 173 155     4.765033536151   129.03157658    58.23482512
 Q    434 174 173     2.889798466671    69.82637567   193.81852754
 Q    435 434 174     1.556703123536    26.93208095   330.17736641
 Q    139 138 137     3.384245739145   104.56508281   121.23630542
 Q    437 139 138     2.933035160153   166.48288545   279.66471760
 Q    438 437 139     1.611150845708    25.16443868   230.03627032
 Q    120 119  86     4.380334633263   135.32879209   356.37843620
 Q    440 120 119     3.057679661634    82.36519439   128.99296481
 Q    440 120 119     1.613365791551    63.10523590   141.26628517
 Q     47  12  10     4.059569832885    96.26780524   330.64519989
 Q    443  47  12     2.847034074613   137.03057086   214.99175368
 Q    444 443  47     1.596678804403    27.21826512   212.17283450
 Q    401 315 314     4.301732325980    75.76774777   200.07528572
 Q    446 401 315     2.794239827320    98.78372893   301.05106373
 Q    447 446 401     1.549690652735    27.02268742    67.91457410
 Q    191 174 173     5.001566400576   104.85342103   197.25721786
 Q    449 191 174     2.873005276750   105.43005430   322.69971169
 Q    449 191 174     1.562199003380   130.48679023   328.00305270
 Q     59  13  10     3.480432317365   103.34743508   171.68102495
 Q    452  59  13     3.142518538884   140.87788516   278.78515870
 Q    452  59  13     1.648075220810   159.84631664   293.28560410
 Q    227  51  50     4.458992916326   106.84883322   234.43711795
 Q    455 227  51     2.908152834849    66.09086650    11.08044859
 Q    456 455 227     1.566194257803    25.28070890   311.84922267
 Q    427 426 425     3.562973263325   102.46822137   200.60597295
 Q    458 427 426     2.905818794138   146.22064931   214.80547443
 Q    459 458 427     1.607045147977    25.36590051   144.63413461
 Q     44  25  23     3.436704805772   126.39413764    56.01746216
 Q    461  44  25     2.828409359007   134.65162089    72.04500913
 Q    462 461  44     1.566650209562    28.00970288   201.45659492
 Q    413 203 119     4.359905762319   142.61760532   152.55227775
 Q    464 413 203     2.708248533364    90.48866263   125.40114382
 Q    464 413 203     1.545652739835    61.47715336   119.91511262
 Q    256 255 254     4.323303538228   113.36054521   110.99952351
 Q    467 256 255     3.008762108111   132.73356252   111.04924443
 Q    468 467 256     1.598578748355    21.97633502   145.01857060
 Q    436 435 434     3.845116739248    81.48110884   208.85342612
 Q    470 436 435     3.039699528232   139.23954527    22.78550316
 Q    470 436 435     1.630867593841   153.76990821   353.15127512
 Q    209 131  57     4.439569606230   158.94561555   307.55127532
 Q    473 209 131     2.975043572546   109.71352717    76.82974538
 Q    474 473 209     1.607267345718    24.58724509   257.85951037
 Q    422 233 129     4.537940350946    64.55089797   192.09036814
 Q    476 422 233     3.119422164496   104.26707373   304.48431113
 Q    477 476 422     1.661777499302    21.24018367    35.65573221
 Q    277 276 275     3.439976399722    98.68377935   123.32562100
 Q    479 277 276     3.159235537379   158.63359959   293.56940984
 Q    479 277 276     1.658335626352   164.15982893   359.10272302
 Q    380 330 331     3.708969676124   130.61746404    22.57109870
 Q    482 380 330     2.956017355993    77.93368052   298.84804688
 Q    482 380 330     1.581735768633    73.44126637   273.72653418
 Q    414 413 203     4.140096269522   134.85292840   146.48237951
 Q    485 414 413     2.805272827138    66.67744774   335.53212049
 Q    485 414 413     1.575288218729    52.10678363   307.49008789
 Q     51  50  25     4.584757571142   152.69379937   182.55158540
 Q    488  51  50     2.875986862204    88.98976924   218.72807345
 Q    488  51  50     1.582300089807    71.48782211   240.72177671
 Q    304 303 302     3.793692871558   108.29950959   124.99736514
 Q    491 304 303     3.038054351114   142.04419939   127.17114737
 Q    491 304 303     1.644604671613   162.85572799   152.26694063
 Q    112 111 110     4.172616293275    99.81400206   271.73516235
 Q    494 112 111     2.947185277847   117.75920718   142.13441075
 Q    494 112 111     1.602706134848   121.51525339   169.88468937
 Q    240 239  76     4.022809295954   125.43371045   111.60059265
 Q    497 240 239     3.041989542206    67.91168014   264.08646277
 Q    497 240 239     1.601814628098    68.36109663   241.54908110
 Q    303 302  71     3.845302480220   139.29109381   264.47156225
 Q    500 303 302     2.870269435932    82.55078097   143.92327465
 Q    500 303 302     1.561055624025    75.17136871   120.33181819
 Q    202 201 200     3.950974035333    99.03583095   239.58116486
 Q    503 202 201     2.881630982934   147.67111875   296.06810161
 Q    503 202 201     1.570293057577   154.10407031   348.60853652
 Q    434 174 173     4.072743445628   103.04994818   347.16154748
 Q    506 434 174     2.958673908074    88.96756362   173.61582582
 Q    506 434 174     1.615467177192    75.08536739   152.51074002
 Q    157 155 133     3.688598259674   119.76255607   355.82905532
 Q    509 157 155     3.117131755462   157.99634130   185.47317460
 Q    509 157 155     1.636223495266   172.19021888   258.78628472
 Q    259 258 257     4.100400904743    99.31592594   170.96872717
 Q    512 259 258     2.723107817244   135.87886648   279.70510573
 Q    513 512 259     1.540909155735    28.56380539   167.52468806
 Q    130 129 128     4.602637392817   120.00507609   197.48989184
 Q    515 130 129     3.039758268090   108.09716294   278.04071525
 Q    516 515 130     1.628347524167    23.25193160   196.25020294
 Q    382 380 330     4.367966143878   102.79040364   115.75974769
 Q    518 382 380     2.939116516796   159.37602166   108.88213229
 Q    519 518 382     1.586807434332    24.47986356   217.70463778
 Q    419 293 188     4.171460758029   116.51107427    43.26958115
 Q    521 419 293     2.982955298813    68.95637733   294.57016631
 Q    521 419 293     1.636223495266    72.13957371   268.53013566
 Q    445 444 443     3.681087558850   102.22445180   218.93115853
 Q    524 445 444     2.998894754157   144.17362058   308.33778760
 Q    524 445 444     1.637641508628   167.28513128   326.96201075
 Q    361 359 104     3.659341336446    88.63245808   229.65601675
 Q    527 361 359     2.707918866222   130.59167011    49.20906410
 Q    527 361 359     1.487131624489   157.40254679    45.58507730
 Q    171 170 161     4.551808565652   103.99383431   304.69493914
 Q    530 171 170     2.929380286259   147.57620648   130.09778077
 Q    531 530 171     1.597349630903    23.70138759   323.51750435
 Q    387 386  65     3.745902449239   115.90563022    10.58275080
 Q    533 387 386     2.916674598307    91.67633543   133.58034639
 Q    533 387 386     1.591302011906    90.29176426   157.81826318
 Q    268 267 266     3.583211771867    80.91595129   199.56155357
 Q    536 268 267     2.847034074613   122.21712964    39.43502674
 Q    537 536 268     1.556703123536    25.65856854   197.43546134
 Q    385 384 383     4.068532530438    95.94726124   147.50545560
 Q    539 385 384     2.765076828568   129.46663838   341.50991076
 Q    540 539 385     1.535918437719    25.93417863   188.19631573
 Q    515 130 129     4.088539423241    78.47434800   355.11591962
 Q    542 515 130     2.973122407670   133.77152880    79.44107191
 Q    543 542 515     1.612701627218    23.73523306    55.29708684
 Q    306 305 285     4.671294449563   139.32221705    89.74272800
 Q    545 306 305     3.072185610965    65.96343969   192.85495397
 Q    546 545 306     1.631196011551    22.44617569   313.79817685
 Q    379 378 377     3.789171859528    96.78921827   228.29024893
 Q    548 379 378     2.805527412204   142.03715120   243.10618822
 Q    548 379 378     1.565852206856   161.85887188   283.73289445
 Q    148 146  73     4.487015331053    88.43451100   319.04157593
 Q    551 148 146     2.793856398183   104.75051173    30.78013507
 Q    551 148 146     1.539054034935   125.95735742    15.79498455
 Q    250 248 139     6.053911022699   102.57896259   247.33152470
 Q    554 250 248     3.118105384873    31.15132901   331.95845958
 Q    555 554 250     1.672167391842    22.64578693   144.33629383
 Q    348 347 182     5.031003232298    95.21436119    50.39341358
 Q    557 348 347     2.927124172552   108.39012059   322.74654807
 Q    558 557 348     1.563912505050    23.92059603   131.42506344
 Q    129 128  90     4.067171824520    77.97066354   359.13564016
 Q    560 129 128     2.832698844419   170.00866538   217.17453105
 Q    560 129 128     1.549690652735   158.89600056   109.48894322
 Q     64  62  18     3.997563664782   144.53713489   145.61780516
 Q    563  64  62     2.945185316396    77.59053791   276.24219166
 Q    563  64  62     1.616461616915    60.34889486   256.52428272
 Q     35   6   4     4.264379625786   141.19653661   189.75327089
 Q    566  35   6     2.921812392548   127.06627026   312.49218631
 Q    567 566  35     1.597796692101    23.91152063   136.09658144
 Q    440 120 119     4.444995800244   115.58290209   297.90096916
 Q    569 440 120     2.864228919918    77.71137330    70.07840977
 Q    570 569 440     1.546345702318    23.89117754   348.56695363
 Q    278 189 188     5.866709489908    93.90496665    49.74197438
 Q    572 278 189     3.102490648970    53.11954245   210.50106096
 Q    572 278 189     1.637423432655    44.96208286   236.20668413
 Q    496 494 112     3.467068131631   137.08592565   101.18663072
 Q    575 496 494     2.873937354489   152.19580219    37.73486339
 Q    575 496 494     1.575061509622   165.77427896   105.72879094
 Q    244 242 236     4.132153134561    92.83276646    62.32097913
 Q    578 244 242     3.042048237845   129.41132886    60.82108494
 Q    578 244 242     1.621424667024   144.95849151    40.27150653
 Q    549 548 379     3.600709386380    96.97661345   229.82052041
 Q    581 549 548     2.755244033111   131.08454395   114.31875565
 Q    581 549 548     1.532077326144   135.96088015   150.64855280
 Q    412 410 173     4.198297849790   143.63757401   285.44952986
 Q    584 412 410     2.893009629305   126.27651368   152.57946761
 Q    585 584 412     1.573814025781    24.94998750   182.07337945
 Q    260 257 195     4.104579126084   107.69562832   248.03686480
 Q    587 260 257     2.702308371507   110.02699024   147.40730021
 Q    588 587 260     1.480030805718    26.69461259   284.70137630
 Q    229 228 227     4.381924081077   103.44236527   115.52246343
 Q    590 229 228     2.714044120726   140.73195571   276.29122326
 Q    591 590 229     1.511899010407    27.59992527   213.52175053
 Q    580 578 244     3.904468708105   100.81676263   144.19779680
 Q    593 580 578     2.773973785559   133.80937162   246.94866473
 Q    594 593 580     1.507641464066    24.62675336   154.53203776
 Q     70  68  28     4.206116074123   130.94152270    21.49147686
 Q    596  70  68     3.007100005253    83.97926356   204.09175990
 Q    597 596  70     1.612923045716    23.35688900   317.35305273
 Q    543 542 515     5.421801787058   103.79695569   150.08984014
 Q    599 543 542     2.893750160792    72.18165736   158.34154153
 Q    600 599 543     1.585681799350    24.16845036   270.25119172
 Q    429 428 309     4.744793378496   143.55335597   356.55748013
 Q    602 429 428     2.785407603475    74.75408225   314.85906323
 Q    602 429 428     1.551878262755    53.11507486   331.50583649
 Q    504 503 202     4.076774824617   113.17813747   288.68011286
 Q    605 504 503     2.957345930328    79.97865605   216.80362638
 Q    605 504 503     1.600811089546    64.11597409   199.23000743
 Q    264 263  71     4.603917406275   155.41086565   221.86431230
 Q    608 264 263     2.890107387348    74.69351227   118.68158196
 Q    609 608 264     1.557735077991    23.07842805    53.57773107
 Q    191 174 173     4.226696840471   143.85056216   272.79589807
 Q    611 191 174     2.799092050206    90.96506558   324.76883893
 Q    612 611 191     1.548422729046    28.42218952   328.75198943
 Q     65  29  14     3.639771479389   107.02677724   207.37709140
 Q    614  65  29     3.060773032575   126.63844457   136.97104362
 Q    614  65  29     1.603485796657   150.29743559   137.65829326
 Q    599 543 542     3.734875307278    54.06792910   334.07159015
 Q    617 599 543     2.884356047231   112.64340205   137.88167350
 Q    618 617 599     1.553718071655    24.33962681    45.21909036
 Q    142 140  33     3.697735827117    99.64635184   101.63230541
 Q    620 142 140     3.069220095957   145.76036344   118.61564505
 Q    620 142 140     1.623295648087   163.82017824    86.17413633
 Q    340 339 338     4.185562088441   142.59683554   212.53672815
 Q    623 340 339     3.018478902846   158.14861084   258.36156959
 Q    623 340 339     1.600476436864   144.91319214   218.77272911
 Q    287 234 233     4.417111044086   143.11328476    84.30439925
 Q    626 287 234     3.039582045111    96.21768463   162.11126365
 Q    626 287 234     1.640256158790    74.34137675   168.69046874
 Q    395 251  34     4.308161151783   134.68144446     3.03590511
 Q    629 395 251     2.926575125153   105.75068314   338.96821312
 Q    630 629 395     1.577779868917    23.38700661   216.38152590
 Q    292 290 158     4.696986438788   101.96681172   266.55896784
 Q    632 292 290     2.890539820831   142.15602845   262.42616230
 Q    633 632 292     1.578798046976    26.30494157   143.09167014
 Q    273 272 165     4.642307543777   124.90382308   196.29937240
 Q    635 273 272     3.106171766348   114.79641639   333.65931996
 Q    636 635 273     1.659196763955    22.29580443   261.26056075
 Q    394 392 282     3.780349781189    87.96142632    70.19247918
 Q    638 394 392     2.910975748645   149.27816247   316.27883742
 Q    638 394 392     1.584329981713   169.84369115   279.65279905
 Q    615 614  65     4.329865288314   159.43287104   332.05224943
 Q    641 615 614     2.871699859670    73.53452121   336.23848642
 Q    641 615 614     1.565281955843    52.76049015   351.27389464
 Q    104  92  27     3.720937458955    99.80571342   225.72315009
 Q    644 104  92     3.051132410553   144.67032910   315.72143913
 Q    645 644 104     1.628786077238    21.80214963   193.61735051

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
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
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
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
Atom 631Q    basis set group =>   4
Atom 632Q    basis set group =>   4
Atom 633Q    basis set group =>   4
Atom 634Q    basis set group =>   4
Atom 635Q    basis set group =>   4
Atom 636Q    basis set group =>   4
Atom 637Q    basis set group =>   4
Atom 638Q    basis set group =>   4
Atom 639Q    basis set group =>   4
Atom 640Q    basis set group =>   4
Atom 641Q    basis set group =>   4
Atom 642Q    basis set group =>   4
Atom 643Q    basis set group =>   4
Atom 644Q    basis set group =>   4
Atom 645Q    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 final044.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    646
Number of basis functions                   ...   2932
Number of shells                            ...   1172
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2605
   # of shells in Aux-J                     ...    915
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  2.9 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    266586
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    316084
          la=0 lb=0:  70391 shell pairs
          la=1 lb=0:  76820 shell pairs
          la=1 lb=1:  20977 shell pairs
          la=2 lb=0:  39741 shell pairs
          la=2 lb=1:  22600 shell pairs
          la=2 lb=2:   5902 shell pairs
          la=3 lb=0:  15466 shell pairs
          la=3 lb=1:   9071 shell pairs
          la=3 lb=2:   4646 shell pairs
          la=3 lb=3:    972 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5725.905116270788 Eh

SHARK setup successfully completed in   9.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 377.7 MB


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

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


General Settings:
 Integral files         IntName         .... final044.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5725.9051162708 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.148e-06
Time for diagonalization                   ...    1.183 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.384 sec
Total time needed                          ...    2.615 sec

Time for model grid setup =    2.270 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.7 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    359.953168665
     EX              =   -312.266178197
     EC              =    -12.294262063
     EX+EC           =   -324.560440260
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.4 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                  ...   463649
Total number of batches                      ...     7428
Average number of points per batch           ...       62
Average number of grid points per atom       ...      718
Time for grid setup =    7.698 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                  ...    58928
Total number of batches                      ...     1160
Average number of points per batch           ...       50
Average number of grid points per atom       ...       91
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   128464
Total number of batches                      ...     2193
Average number of points per batch           ...       58
Average number of grid points per atom       ...      199
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                  ...   274452
Total number of batches                      ...     4479
Average number of points per batch           ...       61
Average number of grid points per atom       ...      425
UseSFitting                                  ... on

Time for X-Grid setup             =   14.513 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.211 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2848.5916098605   0.000000000000 3.03599149  0.00202074  0.4062973 0.7000
  1  -2850.2175244415  -1.625914581025 2.09661684  0.00141242  0.1583772 0.7000
                               ***Turning on DIIS***
  2  -2850.7332022590  -0.515677817540 0.36235684  0.00076944  0.0380595 0.0000
  3  -2851.6667299091  -0.933527650073 2.08736359  0.00133877  0.0919224 0.0000
  4  -2851.8417502216  -0.175020312460 0.42923377  0.00029069  0.0181358 0.0000
  5  -2851.8475412499  -0.005791028368 0.08884902  0.00007012  0.0048704 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  -2851.84793011  -0.0003888552  0.000184  0.000184  0.017747  0.000018
               *** Restarting incremental Fock matrix formation ***
  7  -2851.84796856  -0.0000384542  0.000090  0.000288  0.063421  0.000079
  8  -2851.84797145  -0.0000028947  0.000091  0.000074  0.028043  0.000023
  9  -2851.84797702  -0.0000055689  0.000015  0.000038  0.014686  0.000019
 10  -2851.84797719  -0.0000001623  0.000015  0.000013  0.007825  0.000005
 11  -2851.84797733  -0.0000001429  0.000005  0.000012  0.010056  0.000008
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.457911683 Eh
New exchange energy                            =    -63.457950219 Eh
Exchange energy change after final integration =     -0.000038536 Eh
Total energy after final integration           =  -2851.848015899 Eh
Final COS-X integration done in                =    95.682 sec

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

Total Energy       :        -2851.84801590 Eh          -77602.72976 eV

Components:
Nuclear Repulsion  :         5725.90511627 Eh          155809.79943 eV
Electronic Energy  :        -8577.75313217 Eh         -233412.52919 eV
One Electron Energy:       -15458.59460984 Eh         -420649.74475 eV
Two Electron Energy:         6880.84147767 Eh          187237.21556 eV
Max COSX asymmetry :            0.00004072 Eh               0.00111 eV

Virial components:
Potential Energy   :        -5515.07565962 Eh         -150072.83825 eV
Kinetic Energy     :         2663.22764372 Eh           72470.10849 eV
Virial Ratio       :            2.07082398


DFT components:
N(Alpha)           :      180.000388937788 electrons
N(Beta)            :      180.000388937788 electrons
N(Total)           :      360.000777875577 electrons
E(X)               :     -252.773619893744 Eh       
E(C)               :      -14.587416999649 Eh       
E(XC)              :     -267.361036893393 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -3.4824e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5017e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5701e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7002e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final044.orca.gbw) ****
             **** DENSITY final044.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final044.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final044.orca.gbw) ****
             **** DENSITY final044.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.190339      -522.1957 
   1   2.0000     -19.173867      -521.7475 
   2   2.0000     -19.164948      -521.5048 
   3   2.0000     -19.151350      -521.1347 
   4   2.0000     -19.150683      -521.1166 
   5   2.0000     -19.150571      -521.1135 
   6   2.0000     -19.148762      -521.0643 
   7   2.0000     -19.145260      -520.9690 
   8   2.0000     -19.143381      -520.9179 
   9   2.0000     -19.143371      -520.9176 
  10   2.0000     -19.141727      -520.8729 
  11   2.0000     -19.141648      -520.8707 
  12   2.0000     -19.138918      -520.7964 
  13   2.0000     -19.137425      -520.7558 
  14   2.0000     -19.136828      -520.7396 
  15   2.0000     -19.136349      -520.7265 
  16   2.0000     -19.135897      -520.7142 
  17   2.0000     -19.135665      -520.7079 
  18   2.0000     -19.129283      -520.5342 
  19   2.0000     -19.128626      -520.5164 
  20   2.0000     -19.128365      -520.5093 
  21   2.0000     -19.127192      -520.4774 
  22   2.0000     -19.126642      -520.4624 
  23   2.0000     -19.123697      -520.3823 
  24   2.0000     -19.122112      -520.3391 
  25   2.0000     -19.120415      -520.2929 
  26   2.0000     -19.118368      -520.2372 
  27   2.0000     -19.108630      -519.9723 
  28   2.0000     -19.108404      -519.9661 
  29   2.0000     -19.108307      -519.9635 
  30   2.0000     -19.101795      -519.7863 
  31   2.0000     -19.101133      -519.7682 
  32   2.0000     -19.098748      -519.7034 
  33   2.0000     -10.219486      -278.0864 
  34   2.0000     -10.213845      -277.9329 
  35   2.0000     -10.165313      -276.6122 
  36   2.0000     -10.162665      -276.5402 
  37   2.0000      -1.063288       -28.9335 
  38   2.0000      -1.048559       -28.5327 
  39   2.0000      -1.041931       -28.3524 
  40   2.0000      -1.040430       -28.3116 
  41   2.0000      -1.036188       -28.1961 
  42   2.0000      -1.036116       -28.1941 
  43   2.0000      -1.034524       -28.1508 
  44   2.0000      -1.034332       -28.1456 
  45   2.0000      -1.032789       -28.1036 
  46   2.0000      -1.032012       -28.0825 
  47   2.0000      -1.027718       -27.9656 
  48   2.0000      -1.022709       -27.8293 
  49   2.0000      -1.022475       -27.8229 
  50   2.0000      -1.018634       -27.7185 
  51   2.0000      -1.017322       -27.6827 
  52   2.0000      -1.015937       -27.6451 
  53   2.0000      -1.015833       -27.6422 
  54   2.0000      -1.014197       -27.5977 
  55   2.0000      -1.012876       -27.5618 
  56   2.0000      -1.007761       -27.4226 
  57   2.0000      -1.005946       -27.3732 
  58   2.0000      -1.004810       -27.3423 
  59   2.0000      -1.003466       -27.3057 
  60   2.0000      -1.002549       -27.2807 
  61   2.0000      -1.000581       -27.2272 
  62   2.0000      -0.997617       -27.1465 
  63   2.0000      -0.996934       -27.1279 
  64   2.0000      -0.994712       -27.0675 
  65   2.0000      -0.993181       -27.0258 
  66   2.0000      -0.989637       -26.9294 
  67   2.0000      -0.981319       -26.7030 
  68   2.0000      -0.970353       -26.4046 
  69   2.0000      -0.968748       -26.3610 
  70   2.0000      -0.789805       -21.4917 
  71   2.0000      -0.704260       -19.1639 
  72   2.0000      -0.629913       -17.1408 
  73   2.0000      -0.579712       -15.7748 
  74   2.0000      -0.574608       -15.6359 
  75   2.0000      -0.564684       -15.3658 
  76   2.0000      -0.563420       -15.3314 
  77   2.0000      -0.560170       -15.2430 
  78   2.0000      -0.556037       -15.1305 
  79   2.0000      -0.555893       -15.1266 
  80   2.0000      -0.553456       -15.0603 
  81   2.0000      -0.548332       -14.9209 
  82   2.0000      -0.546121       -14.8607 
  83   2.0000      -0.542484       -14.7617 
  84   2.0000      -0.539864       -14.6904 
  85   2.0000      -0.538830       -14.6623 
  86   2.0000      -0.535147       -14.5621 
  87   2.0000      -0.535095       -14.5607 
  88   2.0000      -0.532487       -14.4897 
  89   2.0000      -0.530523       -14.4363 
  90   2.0000      -0.529815       -14.4170 
  91   2.0000      -0.526677       -14.3316 
  92   2.0000      -0.526124       -14.3166 
  93   2.0000      -0.525415       -14.2973 
  94   2.0000      -0.524012       -14.2591 
  95   2.0000      -0.522443       -14.2164 
  96   2.0000      -0.519691       -14.1415 
  97   2.0000      -0.518885       -14.1196 
  98   2.0000      -0.517455       -14.0807 
  99   2.0000      -0.515657       -14.0317 
 100   2.0000      -0.507979       -13.8228 
 101   2.0000      -0.507442       -13.8082 
 102   2.0000      -0.505779       -13.7630 
 103   2.0000      -0.503657       -13.7052 
 104   2.0000      -0.501657       -13.6508 
 105   2.0000      -0.499340       -13.5877 
 106   2.0000      -0.489106       -13.3092 
 107   2.0000      -0.486061       -13.2264 
 108   2.0000      -0.457819       -12.4579 
 109   2.0000      -0.454219       -12.3599 
 110   2.0000      -0.448714       -12.2101 
 111   2.0000      -0.440670       -11.9912 
 112   2.0000      -0.437856       -11.9147 
 113   2.0000      -0.436474       -11.8771 
 114   2.0000      -0.436153       -11.8683 
 115   2.0000      -0.429516       -11.6877 
 116   2.0000      -0.429327       -11.6826 
 117   2.0000      -0.427752       -11.6397 
 118   2.0000      -0.426380       -11.6024 
 119   2.0000      -0.423030       -11.5112 
 120   2.0000      -0.420220       -11.4348 
 121   2.0000      -0.418175       -11.3791 
 122   2.0000      -0.417151       -11.3513 
 123   2.0000      -0.414204       -11.2711 
 124   2.0000      -0.412515       -11.2251 
 125   2.0000      -0.409324       -11.1383 
 126   2.0000      -0.408392       -11.1129 
 127   2.0000      -0.403543       -10.9810 
 128   2.0000      -0.401159       -10.9161 
 129   2.0000      -0.399310       -10.8658 
 130   2.0000      -0.397843       -10.8259 
 131   2.0000      -0.393675       -10.7124 
 132   2.0000      -0.391412       -10.6509 
 133   2.0000      -0.387942       -10.5564 
 134   2.0000      -0.385802       -10.4982 
 135   2.0000      -0.385448       -10.4886 
 136   2.0000      -0.384688       -10.4679 
 137   2.0000      -0.380918       -10.3653 
 138   2.0000      -0.374578       -10.1928 
 139   2.0000      -0.373285       -10.1576 
 140   2.0000      -0.369994       -10.0681 
 141   2.0000      -0.365698        -9.9511 
 142   2.0000      -0.364481        -9.9180 
 143   2.0000      -0.362535        -9.8651 
 144   2.0000      -0.359273        -9.7763 
 145   2.0000      -0.357144        -9.7184 
 146   2.0000      -0.356508        -9.7011 
 147   2.0000      -0.349239        -9.5033 
 148   2.0000      -0.346624        -9.4321 
 149   2.0000      -0.340327        -9.2608 
 150   2.0000      -0.339657        -9.2425 
 151   2.0000      -0.338082        -9.1997 
 152   2.0000      -0.337350        -9.1798 
 153   2.0000      -0.334268        -9.0959 
 154   2.0000      -0.333526        -9.0757 
 155   2.0000      -0.331855        -9.0302 
 156   2.0000      -0.331431        -9.0187 
 157   2.0000      -0.331193        -9.0122 
 158   2.0000      -0.329648        -8.9702 
 159   2.0000      -0.329189        -8.9577 
 160   2.0000      -0.327685        -8.9168 
 161   2.0000      -0.323838        -8.8121 
 162   2.0000      -0.322397        -8.7729 
 163   2.0000      -0.319437        -8.6923 
 164   2.0000      -0.319105        -8.6833 
 165   2.0000      -0.318328        -8.6622 
 166   2.0000      -0.317291        -8.6339 
 167   2.0000      -0.315574        -8.5872 
 168   2.0000      -0.314270        -8.5517 
 169   2.0000      -0.314238        -8.5508 
 170   2.0000      -0.311809        -8.4847 
 171   2.0000      -0.307470        -8.3667 
 172   2.0000      -0.306980        -8.3534 
 173   2.0000      -0.306553        -8.3417 
 174   2.0000      -0.304861        -8.2957 
 175   2.0000      -0.295868        -8.0510 
 176   2.0000      -0.293606        -7.9894 
 177   2.0000      -0.289720        -7.8837 
 178   2.0000      -0.287231        -7.8159 
 179   2.0000      -0.268668        -7.3108 
 180   0.0000      -0.027956        -0.7607 
 181   0.0000      -0.020306        -0.5526 
 182   0.0000      -0.014732        -0.4009 
 183   0.0000      -0.010016        -0.2725 
 184   0.0000      -0.003871        -0.1053 
 185   0.0000       0.007488         0.2038 
 186   0.0000       0.012269         0.3339 
 187   0.0000       0.020374         0.5544 
 188   0.0000       0.023118         0.6291 
 189   0.0000       0.024923         0.6782 
 190   0.0000       0.028853         0.7851 
 191   0.0000       0.033854         0.9212 
 192   0.0000       0.034216         0.9311 
 193   0.0000       0.040965         1.1147 
 194   0.0000       0.044934         1.2227 
 195   0.0000       0.045995         1.2516 
 196   0.0000       0.049394         1.3441 
 197   0.0000       0.054244         1.4761 
 198   0.0000       0.061176         1.6647 
 199   0.0000       0.064607         1.7580 
 200   0.0000       0.066780         1.8172 
 201   0.0000       0.072394         1.9699 
 202   0.0000       0.073983         2.0132 
 203   0.0000       0.075633         2.0581 
 204   0.0000       0.077736         2.1153 
 205   0.0000       0.079278         2.1573 
 206   0.0000       0.080085         2.1792 
 207   0.0000       0.083515         2.2726 
 208   0.0000       0.084490         2.2991 
 209   0.0000       0.086030         2.3410 
 210   0.0000       0.091587         2.4922 
 211   0.0000       0.092789         2.5249 
 212   0.0000       0.094014         2.5583 
 213   0.0000       0.095999         2.6123 
 214   0.0000       0.097608         2.6561 
 215   0.0000       0.099337         2.7031 
 216   0.0000       0.102310         2.7840 
 217   0.0000       0.103466         2.8155 
 218   0.0000       0.105124         2.8606 
 219   0.0000       0.106524         2.8987 
 220   0.0000       0.108224         2.9449 
 221   0.0000       0.109871         2.9897 
 222   0.0000       0.112051         3.0491 
 223   0.0000       0.114331         3.1111 
 224   0.0000       0.114455         3.1145 
 225   0.0000       0.116337         3.1657 
 226   0.0000       0.119484         3.2513 
 227   0.0000       0.119594         3.2543 
 228   0.0000       0.121587         3.3086 
 229   0.0000       0.123564         3.3624 
 230   0.0000       0.124940         3.3998 
 231   0.0000       0.127469         3.4686 
 232   0.0000       0.128613         3.4997 
 233   0.0000       0.129669         3.5285 
 234   0.0000       0.131423         3.5762 
 235   0.0000       0.133899         3.6436 
 236   0.0000       0.135966         3.6998 
 237   0.0000       0.137445         3.7401 
 238   0.0000       0.137857         3.7513 
 239   0.0000       0.138721         3.7748 
 240   0.0000       0.140197         3.8150 
 241   0.0000       0.140842         3.8325 
 242   0.0000       0.142580         3.8798 
 243   0.0000       0.143523         3.9055 
 244   0.0000       0.145240         3.9522 
 245   0.0000       0.148363         4.0372 
 246   0.0000       0.148819         4.0496 
 247   0.0000       0.150100         4.0844 
 248   0.0000       0.150685         4.1003 
 249   0.0000       0.152363         4.1460 
 250   0.0000       0.155258         4.2248 
 251   0.0000       0.155543         4.2325 
 252   0.0000       0.156316         4.2536 
 253   0.0000       0.157241         4.2788 
 254   0.0000       0.157927         4.2974 
 255   0.0000       0.161293         4.3890 
 256   0.0000       0.162092         4.4108 
 257   0.0000       0.163377         4.4457 
 258   0.0000       0.164571         4.4782 
 259   0.0000       0.165828         4.5124 
 260   0.0000       0.167289         4.5522 
 261   0.0000       0.169646         4.6163 
 262   0.0000       0.170248         4.6327 
 263   0.0000       0.171630         4.6703 
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 940   0.0000       1.519845        41.3571 
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 1597   0.0000       3.597001        97.8794 
 1598   0.0000       3.600270        97.9683 
 1599   0.0000       3.606190        98.1294 
 1600   0.0000       3.610059        98.2347 
 1601   0.0000       3.612346        98.2969 
 1602   0.0000       3.617164        98.4280 
 1603   0.0000       3.617667        98.4417 
 1604   0.0000       3.620437        98.5171 
 1605   0.0000       3.623902        98.6114 
 1606   0.0000       3.628299        98.7310 
 1607   0.0000       3.631084        98.8068 
 1608   0.0000       3.632674        98.8501 
 1609   0.0000       3.632731        98.8516 
 1610   0.0000       3.635197        98.9187 
 1611   0.0000       3.636403        98.9516 
 1612   0.0000       3.640809        99.0714 
 1613   0.0000       3.641816        99.0988 
 1614   0.0000       3.645314        99.1940 
 1615   0.0000       3.649325        99.3032 
 1616   0.0000       3.651174        99.3535 
 1617   0.0000       3.651494        99.3622 
 1618   0.0000       3.653800        99.4250 
 1619   0.0000       3.656930        99.5101 
 1620   0.0000       3.659129        99.5700 
 1621   0.0000       3.663839        99.6981 
 1622   0.0000       3.664954        99.7285 
 1623   0.0000       3.667054        99.7856 
 1624   0.0000       3.670947        99.8916 
 1625   0.0000       3.671884        99.9170 
 1626   0.0000       3.678242       100.0901 
 1627   0.0000       3.681194       100.1704 
 1628   0.0000       3.683603       100.2359 
 1629   0.0000       3.686139       100.3049 
 1630   0.0000       3.689735       100.4028 
 1631   0.0000       3.690834       100.4327 
 1632   0.0000       3.695596       100.5623 
 1633   0.0000       3.697855       100.6238 
 1634   0.0000       3.699670       100.6731 
 1635   0.0000       3.701104       100.7122 
 1636   0.0000       3.705570       100.8337 
 1637   0.0000       3.707047       100.8739 
 1638   0.0000       3.711870       101.0051 
 1639   0.0000       3.712987       101.0355 
 1640   0.0000       3.717532       101.1592 
 1641   0.0000       3.719450       101.2114 
 1642   0.0000       3.723877       101.3318 
 1643   0.0000       3.725898       101.3868 
 1644   0.0000       3.731062       101.5274 
 1645   0.0000       3.732282       101.5606 
 1646   0.0000       3.735351       101.6441 
 1647   0.0000       3.739645       101.7609 
 1648   0.0000       3.741335       101.8069 
 1649   0.0000       3.745646       101.9242 
 1650   0.0000       3.749427       102.0271 
 1651   0.0000       3.752302       102.1053 
 1652   0.0000       3.754237       102.1580 
 1653   0.0000       3.754944       102.1772 
 1654   0.0000       3.758396       102.2712 
 1655   0.0000       3.760033       102.3157 
 1656   0.0000       3.762905       102.3939 
 1657   0.0000       3.768082       102.5347 
 1658   0.0000       3.769128       102.5632 
 1659   0.0000       3.771568       102.6296 
 1660   0.0000       3.773063       102.6703 
 1661   0.0000       3.775546       102.7378 
 1662   0.0000       3.780171       102.8637 
 1663   0.0000       3.781642       102.9037 
 1664   0.0000       3.783727       102.9605 
 1665   0.0000       3.784208       102.9735 
 1666   0.0000       3.786336       103.0314 
 1667   0.0000       3.791854       103.1816 
 1668   0.0000       3.793626       103.2298 
 1669   0.0000       3.796330       103.3034 
 1670   0.0000       3.798990       103.3758 
 1671   0.0000       3.799936       103.4015 
 1672   0.0000       3.802096       103.4603 
 1673   0.0000       3.807998       103.6209 
 1674   0.0000       3.812203       103.7353 
 1675   0.0000       3.813737       103.7771 
 1676   0.0000       3.815836       103.8342 
 1677   0.0000       3.819112       103.9233 
 1678   0.0000       3.822463       104.0145 
 1679   0.0000       3.824374       104.0665 
 1680   0.0000       3.825348       104.0930 
 1681   0.0000       3.827056       104.1395 
 1682   0.0000       3.832851       104.2972 
 1683   0.0000       3.837882       104.4341 
 1684   0.0000       3.839681       104.4830 
 1685   0.0000       3.841612       104.5356 
 1686   0.0000       3.846816       104.6772 
 1687   0.0000       3.848319       104.7181 
 1688   0.0000       3.851299       104.7992 
 1689   0.0000       3.852982       104.8450 
 1690   0.0000       3.858130       104.9851 
 1691   0.0000       3.863163       105.1220 
 1692   0.0000       3.863925       105.1427 
 1693   0.0000       3.865741       105.1922 
 1694   0.0000       3.867970       105.2528 
 1695   0.0000       3.870747       105.3284 
 1696   0.0000       3.872939       105.3880 
 1697   0.0000       3.874229       105.4231 
 1698   0.0000       3.878663       105.5438 
 1699   0.0000       3.880882       105.6042 
 1700   0.0000       3.882182       105.6396 
 1701   0.0000       3.883586       105.6777 
 1702   0.0000       3.885153       105.7204 
 1703   0.0000       3.887345       105.7800 
 1704   0.0000       3.890809       105.8743 
 1705   0.0000       3.892264       105.9139 
 1706   0.0000       3.894567       105.9766 
 1707   0.0000       3.897364       106.0527 
 1708   0.0000       3.900244       106.1310 
 1709   0.0000       3.902954       106.2048 
 1710   0.0000       3.904705       106.2524 
 1711   0.0000       3.905647       106.2780 
 1712   0.0000       3.908716       106.3616 
 1713   0.0000       3.911430       106.4354 
 1714   0.0000       3.913510       106.4920 
 1715   0.0000       3.915928       106.5578 
 1716   0.0000       3.918600       106.6305 
 1717   0.0000       3.918965       106.6405 
 1718   0.0000       3.919723       106.6611 
 1719   0.0000       3.924826       106.7999 
 1720   0.0000       3.925412       106.8159 
 1721   0.0000       3.927646       106.8767 
 1722   0.0000       3.929132       106.9171 
 1723   0.0000       3.931580       106.9837 
 1724   0.0000       3.933050       107.0237 
 1725   0.0000       3.934751       107.0700 
 1726   0.0000       3.938703       107.1775 
 1727   0.0000       3.942606       107.2838 
 1728   0.0000       3.944428       107.3334 
 1729   0.0000       3.946495       107.3896 
 1730   0.0000       3.947713       107.4227 
 1731   0.0000       3.949470       107.4706 
 1732   0.0000       3.952083       107.5416 
 1733   0.0000       3.953335       107.5757 
 1734   0.0000       3.957786       107.6968 
 1735   0.0000       3.959256       107.7368 
 1736   0.0000       3.959876       107.7537 
 1737   0.0000       3.963726       107.8585 
 1738   0.0000       3.964940       107.8915 
 1739   0.0000       3.967216       107.9534 
 1740   0.0000       3.967689       107.9663 
 1741   0.0000       3.971245       108.0631 
 1742   0.0000       3.973712       108.1302 
 1743   0.0000       3.974954       108.1640 
 1744   0.0000       3.979144       108.2780 
 1745   0.0000       3.981428       108.3402 
 1746   0.0000       3.981999       108.3557 
 1747   0.0000       3.986100       108.4673 
 1748   0.0000       3.988809       108.5410 
 1749   0.0000       3.990428       108.5851 
 1750   0.0000       3.991896       108.6250 
 1751   0.0000       3.992676       108.6462 
 1752   0.0000       3.995070       108.7114 
 1753   0.0000       3.995933       108.7349 
 1754   0.0000       3.998268       108.7984 
 1755   0.0000       4.001425       108.8843 
 1756   0.0000       4.005191       108.9868 
 1757   0.0000       4.005786       109.0030 
 1758   0.0000       4.008047       109.0645 
 1759   0.0000       4.010499       109.1312 
 1760   0.0000       4.010826       109.1401 
 1761   0.0000       4.013443       109.2113 
 1762   0.0000       4.013956       109.2253 
 1763   0.0000       4.017233       109.3145 
 1764   0.0000       4.018157       109.3396 
 1765   0.0000       4.021410       109.4281 
 1766   0.0000       4.022287       109.4520 
 1767   0.0000       4.023520       109.4855 
 1768   0.0000       4.024553       109.5136 
 1769   0.0000       4.026032       109.5539 
 1770   0.0000       4.028306       109.6158 
 1771   0.0000       4.029721       109.6543 
 1772   0.0000       4.032009       109.7165 
 1773   0.0000       4.034466       109.7834 
 1774   0.0000       4.035080       109.8001 
 1775   0.0000       4.037290       109.8603 
 1776   0.0000       4.039042       109.9079 
 1777   0.0000       4.040788       109.9554 
 1778   0.0000       4.043372       110.0258 
 1779   0.0000       4.046161       110.1016 
 1780   0.0000       4.048866       110.1753 
 1781   0.0000       4.049268       110.1862 
 1782   0.0000       4.050900       110.2306 
 1783   0.0000       4.053629       110.3049 
 1784   0.0000       4.054164       110.3194 
 1785   0.0000       4.055160       110.3465 
 1786   0.0000       4.056294       110.3774 
 1787   0.0000       4.057647       110.4142 
 1788   0.0000       4.060151       110.4823 
 1789   0.0000       4.064599       110.6034 
 1790   0.0000       4.066909       110.6662 
 1791   0.0000       4.068032       110.6968 
 1792   0.0000       4.069302       110.7313 
 1793   0.0000       4.070973       110.7768 
 1794   0.0000       4.071796       110.7992 
 1795   0.0000       4.076327       110.9225 
 1796   0.0000       4.078342       110.9773 
 1797   0.0000       4.081080       111.0518 
 1798   0.0000       4.083158       111.1084 
 1799   0.0000       4.085667       111.1767 
 1800   0.0000       4.086018       111.1862 
 1801   0.0000       4.087464       111.2256 
 1802   0.0000       4.091085       111.3241 
 1803   0.0000       4.092156       111.3532 
 1804   0.0000       4.094506       111.4172 
 1805   0.0000       4.096609       111.4744 
 1806   0.0000       4.101583       111.6098 
 1807   0.0000       4.102081       111.6233 
 1808   0.0000       4.102695       111.6400 
 1809   0.0000       4.105767       111.7236 
 1810   0.0000       4.109217       111.8175 
 1811   0.0000       4.111531       111.8804 
 1812   0.0000       4.112306       111.9015 
 1813   0.0000       4.113712       111.9398 
 1814   0.0000       4.117613       112.0460 
 1815   0.0000       4.119737       112.1037 
 1816   0.0000       4.120398       112.1217 
 1817   0.0000       4.124495       112.2332 
 1818   0.0000       4.126116       112.2773 
 1819   0.0000       4.126807       112.2961 
 1820   0.0000       4.128391       112.3392 
 1821   0.0000       4.131857       112.4335 
 1822   0.0000       4.134109       112.4948 
 1823   0.0000       4.136941       112.5719 
 1824   0.0000       4.139500       112.6415 
 1825   0.0000       4.143441       112.7488 
 1826   0.0000       4.144204       112.7695 
 1827   0.0000       4.145355       112.8009 
 1828   0.0000       4.149975       112.9266 
 1829   0.0000       4.151611       112.9711 
 1830   0.0000       4.155281       113.0709 
 1831   0.0000       4.157192       113.1229 
 1832   0.0000       4.158425       113.1565 
 1833   0.0000       4.161309       113.2350 
 1834   0.0000       4.163509       113.2949 
 1835   0.0000       4.166579       113.3784 
 1836   0.0000       4.167526       113.4041 
 1837   0.0000       4.174859       113.6037 
 1838   0.0000       4.175133       113.6111 
 1839   0.0000       4.176448       113.6469 
 1840   0.0000       4.177765       113.6828 
 1841   0.0000       4.179576       113.7320 
 1842   0.0000       4.184168       113.8570 
 1843   0.0000       4.185654       113.8974 
 1844   0.0000       4.189642       114.0060 
 1845   0.0000       4.191744       114.0632 
 1846   0.0000       4.192574       114.0857 
 1847   0.0000       4.198076       114.2355 
 1848   0.0000       4.200385       114.2983 
 1849   0.0000       4.201441       114.3270 
 1850   0.0000       4.205067       114.4257 
 1851   0.0000       4.207505       114.4920 
 1852   0.0000       4.211164       114.5916 
 1853   0.0000       4.213849       114.6647 
 1854   0.0000       4.214053       114.6702 
 1855   0.0000       4.218186       114.7827 
 1856   0.0000       4.220900       114.8565 
 1857   0.0000       4.225298       114.9762 
 1858   0.0000       4.227076       115.0246 
 1859   0.0000       4.232140       115.1624 
 1860   0.0000       4.233251       115.1926 
 1861   0.0000       4.237239       115.3011 
 1862   0.0000       4.239462       115.3616 
 1863   0.0000       4.243295       115.4659 
 1864   0.0000       4.244471       115.4979 
 1865   0.0000       4.248128       115.5974 
 1866   0.0000       4.251941       115.7012 
 1867   0.0000       4.254222       115.7633 
 1868   0.0000       4.255767       115.8053 
 1869   0.0000       4.258617       115.8828 
 1870   0.0000       4.259940       115.9189 
 1871   0.0000       4.261045       115.9489 
 1872   0.0000       4.268977       116.1648 
 1873   0.0000       4.272336       116.2562 
 1874   0.0000       4.275626       116.3457 
 1875   0.0000       4.277555       116.3982 
 1876   0.0000       4.279815       116.4597 
 1877   0.0000       4.284481       116.5867 
 1878   0.0000       4.286874       116.6518 
 1879   0.0000       4.288703       116.7015 
 1880   0.0000       4.289806       116.7316 
 1881   0.0000       4.293989       116.8454 
 1882   0.0000       4.295037       116.8739 
 1883   0.0000       4.298930       116.9798 
 1884   0.0000       4.303041       117.0917 
 1885   0.0000       4.303754       117.1111 
 1886   0.0000       4.307249       117.2062 
 1887   0.0000       4.310236       117.2875 
 1888   0.0000       4.312710       117.3548 
 1889   0.0000       4.314584       117.4058 
 1890   0.0000       4.317933       117.4969 
 1891   0.0000       4.320873       117.5769 
 1892   0.0000       4.322386       117.6181 
 1893   0.0000       4.326513       117.7304 
 1894   0.0000       4.332571       117.8953 
 1895   0.0000       4.334786       117.9555 
 1896   0.0000       4.337699       118.0348 
 1897   0.0000       4.342722       118.1715 
 1898   0.0000       4.344164       118.2107 
 1899   0.0000       4.349460       118.3548 
 1900   0.0000       4.353138       118.4549 
 1901   0.0000       4.355363       118.5154 
 1902   0.0000       4.363742       118.7435 
 1903   0.0000       4.365542       118.7924 
 1904   0.0000       4.366083       118.8072 
 1905   0.0000       4.372259       118.9752 
 1906   0.0000       4.376380       119.0874 
 1907   0.0000       4.379706       119.1779 
 1908   0.0000       4.380629       119.2030 
 1909   0.0000       4.383899       119.2920 
 1910   0.0000       4.389656       119.4486 
 1911   0.0000       4.391249       119.4919 
 1912   0.0000       4.392590       119.5284 
 1913   0.0000       4.401938       119.7828 
 1914   0.0000       4.402228       119.7907 
 1915   0.0000       4.408202       119.9533 
 1916   0.0000       4.414989       120.1379 
 1917   0.0000       4.417659       120.2106 
 1918   0.0000       4.421942       120.3272 
 1919   0.0000       4.427000       120.4648 
 1920   0.0000       4.431317       120.5823 
 1921   0.0000       4.432648       120.6185 
 1922   0.0000       4.437236       120.7433 
 1923   0.0000       4.440429       120.8302 
 1924   0.0000       4.443416       120.9115 
 1925   0.0000       4.451253       121.1248 
 1926   0.0000       4.459899       121.3600 
 1927   0.0000       4.461513       121.4040 
 1928   0.0000       4.462114       121.4203 
 1929   0.0000       4.470125       121.6383 
 1930   0.0000       4.472576       121.7050 
 1931   0.0000       4.476787       121.8196 
 1932   0.0000       4.481638       121.9516 
 1933   0.0000       4.483319       121.9973 
 1934   0.0000       4.489131       122.1555 
 1935   0.0000       4.493281       122.2684 
 1936   0.0000       4.496351       122.3519 
 1937   0.0000       4.501097       122.4811 
 1938   0.0000       4.502463       122.5182 
 1939   0.0000       4.507949       122.6675 
 1940   0.0000       4.511642       122.7680 
 1941   0.0000       4.518699       122.9601 
 1942   0.0000       4.520416       123.0068 
 1943   0.0000       4.526561       123.1740 
 1944   0.0000       4.532131       123.3256 
 1945   0.0000       4.533443       123.3613 
 1946   0.0000       4.540430       123.5514 
 1947   0.0000       4.545832       123.6984 
 1948   0.0000       4.548949       123.7832 
 1949   0.0000       4.554081       123.9228 
 1950   0.0000       4.564385       124.2032 
 1951   0.0000       4.568531       124.3160 
 1952   0.0000       4.571005       124.3834 
 1953   0.0000       4.582333       124.6916 
 1954   0.0000       4.584483       124.7501 
 1955   0.0000       4.598019       125.1185 
 1956   0.0000       4.598600       125.1343 
 1957   0.0000       4.601903       125.2242 
 1958   0.0000       4.603811       125.2761 
 1959   0.0000       4.611343       125.4810 
 1960   0.0000       4.613764       125.5469 
 1961   0.0000       4.615953       125.6065 
 1962   0.0000       4.619392       125.7000 
 1963   0.0000       4.623705       125.8174 
 1964   0.0000       4.625323       125.8614 
 1965   0.0000       4.634140       126.1013 
 1966   0.0000       4.641871       126.3117 
 1967   0.0000       4.646209       126.4298 
 1968   0.0000       4.647521       126.4655 
 1969   0.0000       4.650376       126.5432 
 1970   0.0000       4.656903       126.7208 
 1971   0.0000       4.661657       126.8501 
 1972   0.0000       4.666901       126.9928 
 1973   0.0000       4.671612       127.1210 
 1974   0.0000       4.674059       127.1876 
 1975   0.0000       4.676415       127.2517 
 1976   0.0000       4.679902       127.3466 
 1977   0.0000       4.681405       127.3875 
 1978   0.0000       4.684329       127.4671 
 1979   0.0000       4.686831       127.5352 
 1980   0.0000       4.691620       127.6655 
 1981   0.0000       4.699512       127.8802 
 1982   0.0000       4.701581       127.9365 
 1983   0.0000       4.705114       128.0327 
 1984   0.0000       4.711522       128.2070 
 1985   0.0000       4.715964       128.3279 
 1986   0.0000       4.723699       128.5384 
 1987   0.0000       4.724837       128.5694 
 1988   0.0000       4.726500       128.6146 
 1989   0.0000       4.730902       128.7344 
 1990   0.0000       4.732578       128.7800 
 1991   0.0000       4.737003       128.9004 
 1992   0.0000       4.738883       128.9516 
 1993   0.0000       4.740090       128.9844 
 1994   0.0000       4.743406       129.0747 
 1995   0.0000       4.747897       129.1969 
 1996   0.0000       4.748586       129.2156 
 1997   0.0000       4.752892       129.3328 
 1998   0.0000       4.755289       129.3980 
 1999   0.0000       4.756232       129.4237 
 2000   0.0000       4.759014       129.4993 
 2001   0.0000       4.760397       129.5370 
 2002   0.0000       4.762045       129.5818 
 2003   0.0000       4.767616       129.7334 
 2004   0.0000       4.767888       129.7408 
 2005   0.0000       4.769781       129.7923 
 2006   0.0000       4.771944       129.8512 
 2007   0.0000       4.773311       129.8884 
 2008   0.0000       4.774340       129.9164 
 2009   0.0000       4.776311       129.9700 
 2010   0.0000       4.779473       130.0561 
 2011   0.0000       4.781253       130.1045 
 2012   0.0000       4.783366       130.1620 
 2013   0.0000       4.787519       130.2750 
 2014   0.0000       4.788415       130.2994 
 2015   0.0000       4.790727       130.3623 
 2016   0.0000       4.794004       130.4515 
 2017   0.0000       4.797007       130.5332 
 2018   0.0000       4.798381       130.5706 
 2019   0.0000       4.800158       130.6189 
 2020   0.0000       4.806897       130.8023 
 2021   0.0000       4.807990       130.8321 
 2022   0.0000       4.812956       130.9672 
 2023   0.0000       4.816206       131.0556 
 2024   0.0000       4.819134       131.1353 
 2025   0.0000       4.823218       131.2464 
 2026   0.0000       4.823625       131.2575 
 2027   0.0000       4.826459       131.3346 
 2028   0.0000       4.827873       131.3731 
 2029   0.0000       4.831956       131.4842 
 2030   0.0000       4.832479       131.4984 
 2031   0.0000       4.835466       131.5797 
 2032   0.0000       4.841016       131.7307 
 2033   0.0000       4.844958       131.8380 
 2034   0.0000       4.846674       131.8847 
 2035   0.0000       4.848997       131.9479 
 2036   0.0000       4.854091       132.0865 
 2037   0.0000       4.854967       132.1104 
 2038   0.0000       4.859993       132.2471 
 2039   0.0000       4.863176       132.3338 
 2040   0.0000       4.867172       132.4425 
 2041   0.0000       4.868015       132.4654 
 2042   0.0000       4.871862       132.5701 
 2043   0.0000       4.873768       132.6220 
 2044   0.0000       4.880290       132.7995 
 2045   0.0000       4.884335       132.9095 
 2046   0.0000       4.886329       132.9638 
 2047   0.0000       4.890001       133.0637 
 2048   0.0000       4.891002       133.0909 
 2049   0.0000       4.893550       133.1603 
 2050   0.0000       4.897463       133.2667 
 2051   0.0000       4.900217       133.3417 
 2052   0.0000       4.905609       133.4884 
 2053   0.0000       4.906828       133.5216 
 2054   0.0000       4.909376       133.5909 
 2055   0.0000       4.912284       133.6700 
 2056   0.0000       4.916621       133.7881 
 2057   0.0000       4.919863       133.8763 
 2058   0.0000       4.921317       133.9158 
 2059   0.0000       4.923816       133.9839 
 2060   0.0000       4.927791       134.0920 
 2061   0.0000       4.929585       134.1408 
 2062   0.0000       4.934378       134.2713 
 2063   0.0000       4.935247       134.2949 
 2064   0.0000       4.938561       134.3851 
 2065   0.0000       4.940254       134.4311 
 2066   0.0000       4.944720       134.5527 
 2067   0.0000       4.946389       134.5981 
 2068   0.0000       4.950744       134.7166 
 2069   0.0000       4.952120       134.7540 
 2070   0.0000       4.956106       134.8625 
 2071   0.0000       4.958340       134.9233 
 2072   0.0000       4.959906       134.9659 
 2073   0.0000       4.963925       135.0753 
 2074   0.0000       4.966754       135.1522 
 2075   0.0000       4.969681       135.2319 
 2076   0.0000       4.974591       135.3655 
 2077   0.0000       4.978138       135.4620 
 2078   0.0000       4.982425       135.5787 
 2079   0.0000       4.985391       135.6594 
 2080   0.0000       4.985575       135.6644 
 2081   0.0000       4.991087       135.8144 
 2082   0.0000       4.992199       135.8446 
 2083   0.0000       4.996979       135.9747 
 2084   0.0000       5.003404       136.1495 
 2085   0.0000       5.004438       136.1777 
 2086   0.0000       5.005808       136.2150 
 2087   0.0000       5.007484       136.2606 
 2088   0.0000       5.011065       136.3580 
 2089   0.0000       5.015577       136.4808 
 2090   0.0000       5.017127       136.5230 
 2091   0.0000       5.020973       136.6276 
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 2093   0.0000       5.026582       136.7802 
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 2095   0.0000       5.032796       136.9493 
 2096   0.0000       5.036464       137.0492 
 2097   0.0000       5.040622       137.1623 
 2098   0.0000       5.042956       137.2258 
 2099   0.0000       5.046417       137.3200 
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 2101   0.0000       5.056046       137.5820 
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 2104   0.0000       5.068268       137.9146 
 2105   0.0000       5.074308       138.0789 
 2106   0.0000       5.075429       138.1095 
 2107   0.0000       5.077669       138.1704 
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 2114   0.0000       5.102968       138.8588 
 2115   0.0000       5.110848       139.0732 
 2116   0.0000       5.116167       139.2180 
 2117   0.0000       5.120371       139.3324 
 2118   0.0000       5.130218       139.6003 
 2119   0.0000       5.133532       139.6905 
 2120   0.0000       5.134943       139.7289 
 2121   0.0000       5.141455       139.9061 
 2122   0.0000       5.143203       139.9537 
 2123   0.0000       5.149346       140.1208 
 2124   0.0000       5.150730       140.1585 
 2125   0.0000       5.158267       140.3636 
 2126   0.0000       5.167066       140.6030 
 2127   0.0000       5.170891       140.7071 
 2128   0.0000       5.171295       140.7181 
 2129   0.0000       5.173563       140.7798 
 2130   0.0000       5.179463       140.9404 
 2131   0.0000       5.185418       141.1024 
 2132   0.0000       5.190366       141.2370 
 2133   0.0000       5.193464       141.3213 
 2134   0.0000       5.198574       141.4604 
 2135   0.0000       5.203037       141.5818 
 2136   0.0000       5.204549       141.6230 
 2137   0.0000       5.209388       141.7546 
 2138   0.0000       5.213095       141.8555 
 2139   0.0000       5.221350       142.0802 
 2140   0.0000       5.225966       142.2058 
 2141   0.0000       5.229593       142.3045 
 2142   0.0000       5.232707       142.3892 
 2143   0.0000       5.237339       142.5152 
 2144   0.0000       5.241366       142.6248 
 2145   0.0000       5.247980       142.8048 
 2146   0.0000       5.254477       142.9816 
 2147   0.0000       5.256624       143.0400 
 2148   0.0000       5.259206       143.1103 
 2149   0.0000       5.264279       143.2483 
 2150   0.0000       5.269173       143.3815 
 2151   0.0000       5.272721       143.4780 
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 2153   0.0000       5.284258       143.7920 
 2154   0.0000       5.288353       143.9034 
 2155   0.0000       5.293662       144.0479 
 2156   0.0000       5.300544       144.2351 
 2157   0.0000       5.307690       144.4296 
 2158   0.0000       5.326333       144.9369 
 2159   0.0000       5.328748       145.0026 
 2160   0.0000       5.337594       145.2433 
 2161   0.0000       5.340719       145.3283 
 2162   0.0000       5.346423       145.4836 
 2163   0.0000       5.356820       145.7665 
 2164   0.0000       5.362443       145.9195 
 2165   0.0000       5.369922       146.1230 
 2166   0.0000       5.376282       146.2961 
 2167   0.0000       5.379249       146.3768 
 2168   0.0000       5.383368       146.4889 
 2169   0.0000       5.391241       146.7031 
 2170   0.0000       5.400607       146.9580 
 2171   0.0000       5.403223       147.0292 
 2172   0.0000       5.410138       147.2173 
 2173   0.0000       5.411621       147.2577 
 2174   0.0000       5.426598       147.6652 
 2175   0.0000       5.438593       147.9916 
 2176   0.0000       5.442231       148.0906 
 2177   0.0000       5.455801       148.4599 
 2178   0.0000       5.469132       148.8226 
 2179   0.0000       5.472240       148.9072 
 2180   0.0000       5.479723       149.1109 
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 2182   0.0000       5.499455       149.6478 
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 2184   0.0000       5.524535       150.3302 
 2185   0.0000       5.534587       150.6038 
 2186   0.0000       5.542956       150.8315 
 2187   0.0000       5.545686       150.9058 
 2188   0.0000       5.559134       151.2717 
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 2191   0.0000       5.610287       152.6637 
 2192   0.0000       5.612953       152.7362 
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 2194   0.0000       5.626414       153.1025 
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 2239   0.0000       6.000333       163.2774 
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 2246   0.0000       6.019664       163.8034 
 2247   0.0000       6.027611       164.0196 
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 2257   0.0000       6.070353       165.1827 
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 2292   0.0000       6.226379       169.4284 
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 2456   0.0000       6.797601       184.9721 
 2457   0.0000       6.803307       185.1274 
 2458   0.0000       6.805227       185.1797 
 2459   0.0000       6.806868       185.2243 
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 2479   0.0000       6.850838       186.4208 
 2480   0.0000       6.853923       186.5047 
 2481   0.0000       6.855779       186.5552 
 2482   0.0000       6.856689       186.5800 
 2483   0.0000       6.858191       186.6209 
 2484   0.0000       6.861286       186.7051 
 2485   0.0000       6.865021       186.8067 
 2486   0.0000       6.866068       186.8352 
 2487   0.0000       6.869415       186.9263 
 2488   0.0000       6.871494       186.9829 
 2489   0.0000       6.872559       187.0118 
 2490   0.0000       6.874524       187.0653 
 2491   0.0000       6.876984       187.1323 
 2492   0.0000       6.879119       187.1904 
 2493   0.0000       6.881272       187.2489 
 2494   0.0000       6.881649       187.2592 
 2495   0.0000       6.886443       187.3896 
 2496   0.0000       6.890830       187.5090 
 2497   0.0000       6.892632       187.5581 
 2498   0.0000       6.896904       187.6743 
 2499   0.0000       6.901224       187.7918 
 2500   0.0000       6.907691       187.9678 
 2501   0.0000       6.911177       188.0627 
 2502   0.0000       6.916262       188.2011 
 2503   0.0000       6.919495       188.2890 
 2504   0.0000       6.921015       188.3304 
 2505   0.0000       6.925286       188.4466 
 2506   0.0000       6.925561       188.4541 
 2507   0.0000       6.928628       188.5375 
 2508   0.0000       6.933398       188.6673 
 2509   0.0000       6.935877       188.7348 
 2510   0.0000       6.937505       188.7791 
 2511   0.0000       6.941879       188.8981 
 2512   0.0000       6.946586       189.0262 
 2513   0.0000       6.952942       189.1992 
 2514   0.0000       6.957083       189.3119 
 2515   0.0000       6.958943       189.3625 
 2516   0.0000       6.959514       189.3780 
 2517   0.0000       6.967039       189.5828 
 2518   0.0000       6.970758       189.6840 
 2519   0.0000       6.975165       189.8039 
 2520   0.0000       6.978940       189.9066 
 2521   0.0000       6.983995       190.0442 
 2522   0.0000       6.989977       190.2070 
 2523   0.0000       6.990852       190.2308 
 2524   0.0000       6.994461       190.3290 
 2525   0.0000       6.998708       190.4445 
 2526   0.0000       7.000032       190.4805 
 2527   0.0000       7.008716       190.7168 
 2528   0.0000       7.013192       190.8386 
 2529   0.0000       7.016306       190.9234 
 2530   0.0000       7.018581       190.9853 
 2531   0.0000       7.027364       191.2243 
 2532   0.0000       7.029592       191.2849 
 2533   0.0000       7.032274       191.3579 
 2534   0.0000       7.035113       191.4351 
 2535   0.0000       7.044035       191.6779 
 2536   0.0000       7.047454       191.7710 
 2537   0.0000       7.052938       191.9202 
 2538   0.0000       7.056463       192.0161 
 2539   0.0000       7.059815       192.1073 
 2540   0.0000       7.067110       192.3058 
 2541   0.0000       7.076434       192.5596 
 2542   0.0000       7.083624       192.7552 
 2543   0.0000       7.084054       192.7669 
 2544   0.0000       7.087035       192.8480 
 2545   0.0000       7.091377       192.9662 
 2546   0.0000       7.098687       193.1651 
 2547   0.0000       7.102208       193.2609 
 2548   0.0000       7.115523       193.6232 
 2549   0.0000       7.119547       193.7327 
 2550   0.0000       7.128092       193.9652 
 2551   0.0000       7.133655       194.1166 
 2552   0.0000       7.143362       194.3808 
 2553   0.0000       7.152974       194.6423 
 2554   0.0000       7.155158       194.7017 
 2555   0.0000       7.159951       194.8322 
 2556   0.0000       7.162762       194.9087 
 2557   0.0000       7.164849       194.9654 
 2558   0.0000       7.175454       195.2540 
 2559   0.0000       7.190568       195.6653 
 2560   0.0000       7.196394       195.8238 
 2561   0.0000       7.206441       196.0972 
 2562   0.0000       7.211010       196.2215 
 2563   0.0000       7.217188       196.3897 
 2564   0.0000       7.219234       196.4453 
 2565   0.0000       7.226954       196.6554 
 2566   0.0000       7.233930       196.8452 
 2567   0.0000       7.244783       197.1406 
 2568   0.0000       7.251059       197.3113 
 2569   0.0000       7.259173       197.5321 
 2570   0.0000       7.266996       197.7450 
 2571   0.0000       7.271635       197.8712 
 2572   0.0000       7.279912       198.0965 
 2573   0.0000       7.288941       198.3422 
 2574   0.0000       7.295800       198.5288 
 2575   0.0000       7.298214       198.5945 
 2576   0.0000       7.302174       198.7022 
 2577   0.0000       7.308747       198.8811 
 2578   0.0000       7.315560       199.0665 
 2579   0.0000       7.317565       199.1211 
 2580   0.0000       7.322895       199.2661 
 2581   0.0000       7.325226       199.3295 
 2582   0.0000       7.330624       199.4764 
 2583   0.0000       7.332986       199.5407 
 2584   0.0000       7.336101       199.6255 
 2585   0.0000       7.337825       199.6724 
 2586   0.0000       7.339620       199.7212 
 2587   0.0000       7.343741       199.8334 
 2588   0.0000       7.344917       199.8653 
 2589   0.0000       7.349771       199.9974 
 2590   0.0000       7.354154       200.1167 
 2591   0.0000       7.358693       200.2402 
 2592   0.0000       7.362092       200.3327 
 2593   0.0000       7.365016       200.4123 
 2594   0.0000       7.372858       200.6257 
 2595   0.0000       7.379667       200.8109 
 2596   0.0000       7.381372       200.8574 
 2597   0.0000       7.386660       201.0012 
 2598   0.0000       7.390759       201.1128 
 2599   0.0000       7.393999       201.2010 
 2600   0.0000       7.395959       201.2543 
 2601   0.0000       7.398835       201.3325 
 2602   0.0000       7.407157       201.5590 
 2603   0.0000       7.415627       201.7895 
 2604   0.0000       7.422656       201.9807 
 2605   0.0000       7.425833       202.0672 
 2606   0.0000       7.435485       202.3298 
 2607   0.0000       7.448817       202.6926 
 2608   0.0000       7.458373       202.9527 
 2609   0.0000       7.461301       203.0323 
 2610   0.0000       7.462494       203.0648 
 2611   0.0000       7.466099       203.1629 
 2612   0.0000       7.472565       203.3388 
 2613   0.0000       7.475047       203.4064 
 2614   0.0000       7.480151       203.5453 
 2615   0.0000       7.481684       203.5870 
 2616   0.0000       7.490710       203.8326 
 2617   0.0000       7.496100       203.9793 
 2618   0.0000       7.497244       204.0104 
 2619   0.0000       7.505239       204.2279 
 2620   0.0000       7.506715       204.2681 
 2621   0.0000       7.513747       204.4595 
 2622   0.0000       7.519286       204.6102 
 2623   0.0000       7.527806       204.8420 
 2624   0.0000       7.535075       205.0398 
 2625   0.0000       7.545354       205.3195 
 2626   0.0000       7.551619       205.4900 
 2627   0.0000       7.559593       205.7070 
 2628   0.0000       7.568630       205.9529 
 2629   0.0000       7.579965       206.2613 
 2630   0.0000       7.591654       206.5794 
 2631   0.0000       7.612809       207.1551 
 2632   0.0000       7.628784       207.5898 
 2633   0.0000       7.644959       208.0299 
 2634   0.0000       7.649300       208.1480 
 2635   0.0000       7.660885       208.4633 
 2636   0.0000       7.678862       208.9525 
 2637   0.0000       7.781725       211.7515 
 2638   0.0000       7.795021       212.1133 
 2639   0.0000       7.840842       213.3601 
 2640   0.0000       8.021565       218.2779 
 2641   0.0000       8.059554       219.3116 
 2642   0.0000       8.063558       219.4206 
 2643   0.0000       8.082056       219.9239 
 2644   0.0000       8.084673       219.9951 
 2645   0.0000       8.096468       220.3161 
 2646   0.0000       8.097434       220.3424 
 2647   0.0000       8.121187       220.9887 
 2648   0.0000       8.128801       221.1959 
 2649   0.0000       8.137559       221.4342 
 2650   0.0000       8.159354       222.0273 
 2651   0.0000       8.167130       222.2389 
 2652   0.0000       8.176043       222.4814 
 2653   0.0000       8.177672       222.5258 
 2654   0.0000       8.182197       222.6489 
 2655   0.0000       8.191913       222.9133 
 2656   0.0000       8.207476       223.3368 
 2657   0.0000       8.227036       223.8690 
 2658   0.0000       8.239765       224.2154 
 2659   0.0000       8.247220       224.4183 
 2660   0.0000       8.257857       224.7077 
 2661   0.0000       8.270164       225.0426 
 2662   0.0000       8.282602       225.3811 
 2663   0.0000       8.291730       225.6294 
 2664   0.0000       8.293379       225.6743 
 2665   0.0000       8.321381       226.4363 
 2666   0.0000       8.327242       226.5958 
 2667   0.0000       8.348000       227.1606 
 2668   0.0000       8.410964       228.8740 
 2669   0.0000       8.414191       228.9618 
 2670   0.0000       8.434829       229.5234 
 2671   0.0000       8.489543       231.0122 
 2672   0.0000       8.501219       231.3299 
 2673   0.0000      12.830585       349.1380 
 2674   0.0000      12.977078       353.1242 
 2675   0.0000      12.987936       353.4197 
 2676   0.0000      13.163618       358.2002 
 2677   0.0000      13.224268       359.8506 
 2678   0.0000      13.276733       361.2783 
 2679   0.0000      13.295179       361.7802 
 2680   0.0000      13.386608       364.2681 
 2681   0.0000      13.423515       365.2724 
 2682   0.0000      13.476450       366.7128 
 2683   0.0000      13.564024       369.0959 
 2684   0.0000      13.608244       370.2992 
 2685   0.0000      13.657062       371.6275 
 2686   0.0000      13.819184       376.0391 
 2687   0.0000      13.854658       377.0044 
 2688   0.0000      13.906422       378.4130 
 2689   0.0000      13.918244       378.7347 
 2690   0.0000      13.938726       379.2920 
 2691   0.0000      14.022485       381.5712 
 2692   0.0000      14.070997       382.8913 
 2693   0.0000      14.083103       383.2207 
 2694   0.0000      14.138348       384.7240 
 2695   0.0000      14.195912       386.2904 
 2696   0.0000      14.375695       391.1825 
 2697   0.0000      14.471703       393.7950 
 2698   0.0000      14.599200       397.2644 
 2699   0.0000      14.652413       398.7124 
 2700   0.0000      14.683376       399.5550 
 2701   0.0000      14.779815       402.1792 
 2702   0.0000      14.831709       403.5913 
 2703   0.0000      15.018878       408.6844 
 2704   0.0000      15.253654       415.0730 
 2705   0.0000      15.485563       421.3836 
 2706   0.0000      15.641443       425.6253 
 2707   0.0000      16.139282       439.1722 
 2708   0.0000      16.901418       459.9110 
 2709   0.0000      17.858346       485.9503 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.336997
   1 H :    0.141375
   2 H :    0.140853
   3 C :   -0.239253
   4 H :    0.238353
   5 H :    0.175814
   6 C :   -0.232436
   7 H :    0.137911
   8 H :    0.203884
   9 C :   -0.238671
  10 H :    0.214461
  11 H :    0.293928
  12 O :   -0.616449
  13 H :    0.279655
  14 O :   -0.463661
  15 H :    0.167740
  16 O :   -0.580473
  17 H :    0.273583
  18 H :    0.319637
  19 O :   -0.347077
  20 H :    0.143738
  21 H :    0.232941
  22 O :   -0.488388
  23 H :    0.311266
  24 H :    0.259765
  25 O :   -0.463526
  26 H :    0.219597
  27 H :    0.206123
  28 O :   -0.622373
  29 H :    0.272374
  30 H :    0.331306
  31 O :   -0.597493
  32 H :    0.263726
  33 H :    0.354745
  34 O :   -0.618768
  35 H :    0.283195
  36 H :    0.300757
  37 O :   -0.488238
  38 H :    0.291087
  39 H :    0.224636
  40 O :   -0.454157
  41 H :    0.310080
  42 H :    0.172467
  43 O :   -0.564144
  44 H :    0.319295
  45 H :    0.240029
  46 O :   -0.534360
  47 H :    0.289075
  48 H :    0.243509
  49 O :   -0.527466
  50 H :    0.270338
  51 H :    0.272461
  52 O :   -0.533950
  53 H :    0.289467
  54 H :    0.268673
  55 O :   -0.561908
  56 H :    0.277890
  57 H :    0.275137
  58 O :   -0.618291
  59 H :    0.268299
  60 H :    0.318733
  61 O :   -0.480597
  62 H :    0.247367
  63 H :    0.282875
  64 O :   -0.636245
  65 H :    0.306591
  66 H :    0.310935
  67 O :   -0.582137
  68 H :    0.329490
  69 H :    0.306700
  70 O :   -0.594186
  71 H :    0.261276
  72 H :    0.326648
  73 O :   -0.462389
  74 H :    0.238561
  75 H :    0.214768
  76 O :   -0.591646
  77 H :    0.253943
  78 H :    0.336736
  79 O :   -0.721090
  80 H :    0.341491
  81 H :    0.308796
  82 O :   -0.593613
  83 H :    0.291848
  84 H :    0.276480
  85 O :   -0.536104
  86 H :    0.231854
  87 H :    0.288353
  88 O :   -0.427503
  89 H :    0.213456
  90 H :    0.254515
  91 O :   -0.523242
  92 H :    0.317696
  93 H :    0.280559
  94 O :   -0.544401
  95 H :    0.337602
  96 H :    0.169070
  97 O :   -0.603676
  98 H :    0.258013
  99 H :    0.382488
 100 O :   -0.533023
 101 H :    0.342042
 102 H :    0.220984
 103 O :   -0.653379
 104 H :    0.312130
 105 H :    0.289268
 106 O :   -0.535547
 107 H :    0.237748
 108 H :    0.278671
 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
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.603000
   1 H :    0.181594
   2 H :    0.166793
   3 C :   -0.408605
   4 H :    0.178055
   5 H :    0.164035
   6 C :   -0.416912
   7 H :    0.171612
   8 H :    0.147421
   9 C :   -0.672393
  10 H :    0.179639
  11 H :    0.157366
  12 O :    0.296710
  13 H :   -0.014725
  14 O :    0.313505
  15 H :   -0.077042
  16 O :    0.201506
  17 H :   -0.070682
  18 H :   -0.101496
  19 O :    0.333218
  20 H :   -0.151475
  21 H :   -0.083623
  22 O :    0.305642
  23 H :   -0.136505
  24 H :   -0.096655
  25 O :    0.290410
  26 H :   -0.153200
  27 H :   -0.166902
  28 O :    0.198481
  29 H :   -0.128389
  30 H :   -0.063042
  31 O :    0.189473
  32 H :   -0.123447
  33 H :   -0.009002
  34 O :    0.167692
  35 H :   -0.107264
  36 H :   -0.164224
  37 O :    0.330960
  38 H :   -0.084738
  39 H :   -0.168672
  40 O :    0.304442
  41 H :   -0.147454
  42 H :   -0.146814
  43 O :    0.183549
  44 H :   -0.076764
  45 H :   -0.197544
  46 O :    0.186244
  47 H :   -0.081445
  48 H :   -0.152754
  49 O :    0.206607
  50 H :   -0.071086
  51 H :   -0.052908
  52 O :    0.264806
  53 H :   -0.109657
  54 H :   -0.081375
  55 O :    0.191540
  56 H :   -0.126753
  57 H :   -0.056538
  58 O :    0.207702
  59 H :   -0.169888
  60 H :   -0.141090
  61 O :    0.292200
  62 H :   -0.104951
  63 H :   -0.066211
  64 O :    0.141801
  65 H :   -0.151199
  66 H :   -0.079003
  67 O :    0.254820
  68 H :   -0.044955
  69 H :   -0.095693
  70 O :    0.185871
  71 H :   -0.114078
  72 H :   -0.079446
  73 O :    0.312570
  74 H :   -0.146407
  75 H :   -0.164557
  76 O :    0.163598
  77 H :   -0.148306
  78 H :   -0.041600
  79 O :    0.186906
  80 H :   -0.144091
  81 H :   -0.115524
  82 O :    0.216280
  83 H :   -0.106875
  84 H :   -0.214753
  85 O :    0.194901
  86 H :   -0.187459
  87 H :   -0.094377
  88 O :    0.298822
  89 H :   -0.099875
  90 H :   -0.100286
  91 O :    0.280850
  92 H :   -0.087840
  93 H :   -0.094106
  94 O :    0.142755
  95 H :   -0.086426
  96 H :   -0.149449
  97 O :    0.164019
  98 H :   -0.097171
  99 H :    0.035922
 100 O :    0.198698
 101 H :   -0.015683
 102 H :   -0.084129
 103 O :    0.108561
 104 H :   -0.078002
 105 H :   -0.173176
 106 O :    0.340907
 107 H :   -0.130617
 108 H :   -0.128174
 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
 631 Q :    0.664500
 632 Q :    0.664500
 633 Q :   -1.329000
 634 Q :    0.664500
 635 Q :    0.664500
 636 Q :   -1.329000
 637 Q :    0.664500
 638 Q :    0.664500
 639 Q :   -1.329000
 640 Q :    0.664500
 641 Q :    0.664500
 642 Q :   -1.329000
 643 Q :    0.664500
 644 Q :    0.664500
 645 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.598895  s :     2.598895
      pz      :     0.784598  p :     2.508354
      px      :     0.887420
      py      :     0.836336
      dz2     :     0.220446  d :     1.018974
      dxz     :     0.223033
      dyz     :     0.205061
      dx2y2   :     0.124227
      dxy     :     0.246207
      f0      :     0.084794  f :     0.476777
      f+1     :     0.080659
      f-1     :     0.068200
      f+2     :     0.065201
      f-2     :     0.082447
      f+3     :     0.063441
      f-3     :     0.032035
  1 H s       :     0.653192  s :     0.653192
      pz      :     0.052634  p :     0.139868
      px      :     0.041485
      py      :     0.045750
      dz2     :     0.005212  d :     0.025346
      dxz     :     0.005035
      dyz     :     0.006769
      dx2y2   :     0.003302
      dxy     :     0.005029
  2 H s       :     0.683042  s :     0.683042
      pz      :     0.030553  p :     0.127675
      px      :     0.046936
      py      :     0.050187
      dz2     :     0.002497  d :     0.022489
      dxz     :     0.003527
      dyz     :     0.004442
      dx2y2   :     0.005664
      dxy     :     0.006359
  3 C s       :     2.580201  s :     2.580201
      pz      :     0.870692  p :     2.613166
      px      :     0.880817
      py      :     0.861657
      dz2     :     0.200243  d :     0.864356
      dxz     :     0.220588
      dyz     :     0.155826
      dx2y2   :     0.170323
      dxy     :     0.117376
      f0      :     0.047521  f :     0.350884
      f+1     :     0.088816
      f-1     :     0.073888
      f+2     :     0.041567
      f-2     :     0.032034
      f+3     :     0.027973
      f-3     :     0.039083
  4 H s       :     0.654165  s :     0.654165
      pz      :     0.037483  p :     0.141907
      px      :     0.036226
      py      :     0.068198
      dz2     :     0.003462  d :     0.025874
      dxz     :     0.000192
      dyz     :     0.007518
      dx2y2   :     0.006870
      dxy     :     0.007832
  5 H s       :     0.651098  s :     0.651098
      pz      :     0.042671  p :     0.155719
      px      :     0.068491
      py      :     0.044557
      dz2     :     0.004836  d :     0.029148
      dxz     :     0.007097
      dyz     :     0.001950
      dx2y2   :     0.008155
      dxy     :     0.007110
  6 C s       :     2.562720  s :     2.562720
      pz      :     0.874182  p :     2.614685
      px      :     0.860275
      py      :     0.880229
      dz2     :     0.190743  d :     0.870042
      dxz     :     0.165038
      dyz     :     0.235836
      dx2y2   :     0.122204
      dxy     :     0.156221
      f0      :     0.056706  f :     0.369466
      f+1     :     0.062948
      f-1     :     0.085373
      f+2     :     0.042483
      f-2     :     0.045654
      f+3     :     0.033407
      f-3     :     0.042895
  7 H s       :     0.657075  s :     0.657075
      pz      :     0.044355  p :     0.144621
      px      :     0.055465
      py      :     0.044801
      dz2     :     0.005014  d :     0.026693
      dxz     :     0.005402
      dyz     :     0.003021
      dx2y2   :     0.007052
      dxy     :     0.006204
  8 H s       :     0.646264  s :     0.646264
      pz      :     0.050492  p :     0.171448
      px      :     0.069443
      py      :     0.051513
      dz2     :     0.004705  d :     0.034866
      dxz     :     0.007922
      dyz     :     0.002928
      dx2y2   :     0.009948
      dxy     :     0.009363
  9 C s       :     2.565902  s :     2.565902
      pz      :     0.849122  p :     2.527985
      px      :     0.773643
      py      :     0.905220
      dz2     :     0.161891  d :     1.070290
      dxz     :     0.241433
      dyz     :     0.198179
      dx2y2   :     0.265609
      dxy     :     0.203177
      f0      :     0.031932  f :     0.508217
      f+1     :     0.098501
      f-1     :     0.066184
      f+2     :     0.081194
      f-2     :     0.050587
      f+3     :     0.113523
      f-3     :     0.066296
 10 H s       :     0.641411  s :     0.641411
      pz      :     0.065801  p :     0.149806
      px      :     0.032696
      py      :     0.051308
      dz2     :     0.008601  d :     0.029144
      dxz     :     0.006253
      dyz     :     0.008685
      dx2y2   :     0.003804
      dxy     :     0.001800
 11 H s       :     0.675445  s :     0.675445
      pz      :     0.047340  p :     0.140745
      px      :     0.054146
      py      :     0.039259
      dz2     :     0.004979  d :     0.026444
      dxz     :     0.007756
      dyz     :     0.004411
      dx2y2   :     0.004916
      dxy     :     0.004382
 12 O s       :     3.096485  s :     3.096485
      pz      :     1.496279  p :     4.150162
      px      :     1.370457
      py      :     1.283426
      dz2     :     0.070940  d :     0.369815
      dxz     :     0.076675
      dyz     :     0.032888
      dx2y2   :     0.101000
      dxy     :     0.088312
      f0      :     0.004070  f :     0.086828
      f+1     :     0.020228
      f-1     :     0.003666
      f+2     :     0.011784
      f-2     :     0.012300
      f+3     :     0.014463
      f-3     :     0.020318
 13 H s       :     0.548832  s :     0.548832
      pz      :     0.087059  p :     0.376241
      px      :     0.072744
      py      :     0.216438
      dz2     :     0.008396  d :     0.089651
      dxz     :     0.000355
      dyz     :     0.029961
      dx2y2   :     0.025596
      dxy     :     0.025343
 14 O s       :     3.131432  s :     3.131432
      pz      :     1.394038  p :     4.193765
      px      :     1.397337
      py      :     1.402390
      dz2     :     0.071081  d :     0.292823
      dxz     :     0.064472
      dyz     :     0.063049
      dx2y2   :     0.026698
      dxy     :     0.067522
      f0      :     0.010788  f :     0.068475
      f+1     :     0.011523
      f-1     :     0.011525
      f+2     :     0.011780
      f-2     :     0.011747
      f+3     :     0.004255
      f-3     :     0.006856
 15 H s       :     0.586562  s :     0.586562
      pz      :     0.094061  p :     0.390073
      px      :     0.164969
      py      :     0.131043
      dz2     :     0.011990  d :     0.100407
      dxz     :     0.021116
      dyz     :     0.010655
      dx2y2   :     0.030873
      dxy     :     0.025773
 16 O s       :     3.224900  s :     3.224900
      pz      :     1.392499  p :     4.458742
      px      :     1.621488
      py      :     1.444755
      dz2     :     0.039080  d :     0.094661
      dxz     :     0.011907
      dyz     :     0.009961
      dx2y2   :     0.022959
      dxy     :     0.010753
      f0      :     0.006398  f :     0.020191
      f+1     :     0.003005
      f-1     :     0.004204
      f+2     :     0.001190
      f-2     :     0.000653
      f+3     :     0.002713
      f-3     :     0.002028
 17 H s       :     0.607080  s :     0.607080
      pz      :     0.185589  p :     0.372994
      px      :     0.103111
      py      :     0.084294
      dz2     :     0.032503  d :     0.090608
      dxz     :     0.029449
      dyz     :     0.025307
      dx2y2   :     0.001677
      dxy     :     0.001672
 18 H s       :     0.608828  s :     0.608828
      pz      :     0.082947  p :     0.397978
      px      :     0.115184
      py      :     0.199847
      dz2     :     0.010349  d :     0.094689
      dxz     :     0.002882
      dyz     :     0.024492
      dx2y2   :     0.027404
      dxy     :     0.029562
 19 O s       :     3.154447  s :     3.154447
      pz      :     1.434780  p :     4.372646
      px      :     1.522445
      py      :     1.415421
      dz2     :     0.029430  d :     0.118040
      dxz     :     0.019339
      dyz     :     0.017104
      dx2y2   :     0.016577
      dxy     :     0.035589
      f0      :     0.002162  f :     0.021649
      f+1     :     0.005071
      f-1     :     0.003746
      f+2     :     0.000343
      f-2     :     0.003718
      f+3     :     0.003971
      f-3     :     0.002639
 20 H s       :     0.640680  s :     0.640680
      pz      :     0.168748  p :     0.400629
      px      :     0.127718
      py      :     0.104163
      dz2     :     0.037299  d :     0.110166
      dxz     :     0.030070
      dyz     :     0.025089
      dx2y2   :     0.008568
      dxy     :     0.009140
 21 H s       :     0.609315  s :     0.609315
      pz      :     0.091763  p :     0.376095
      px      :     0.133193
      py      :     0.151139
      dz2     :     0.012395  d :     0.098213
      dxz     :     0.009647
      dyz     :     0.019424
      dx2y2   :     0.030066
      dxy     :     0.026681
 22 O s       :     3.143948  s :     3.143948
      pz      :     1.493424  p :     4.379129
      px      :     1.426350
      py      :     1.459354
      dz2     :     0.027129  d :     0.148326
      dxz     :     0.038016
      dyz     :     0.034744
      dx2y2   :     0.007165
      dxy     :     0.041272
      f0      :     0.003787  f :     0.022955
      f+1     :     0.003487
      f-1     :     0.002704
      f+2     :     0.000740
      f-2     :     0.007067
      f+3     :     0.002931
      f-3     :     0.002239
 23 H s       :     0.611984  s :     0.611984
      pz      :     0.113557  p :     0.423946
      px      :     0.152874
      py      :     0.157515
      dz2     :     0.010573  d :     0.100574
      dxz     :     0.018643
      dyz     :     0.017323
      dx2y2   :     0.032247
      dxy     :     0.021787
 24 H s       :     0.604428  s :     0.604428
      pz      :     0.173913  p :     0.391107
      px      :     0.107988
      py      :     0.109205
      dz2     :     0.027735  d :     0.101120
      dxz     :     0.023518
      dyz     :     0.021960
      dx2y2   :     0.015924
      dxy     :     0.011983
 25 O s       :     3.175218  s :     3.175218
      pz      :     1.558050  p :     4.405709
      px      :     1.469514
      py      :     1.378144
      dz2     :     0.018874  d :     0.108644
      dxz     :     0.031876
      dyz     :     0.007505
      dx2y2   :     0.039685
      dxy     :     0.010705
      f0      :     0.001443  f :     0.020020
      f+1     :     0.001420
      f-1     :     0.002393
      f+2     :     0.003838
      f-2     :     0.001074
      f+3     :     0.003982
      f-3     :     0.005870
 26 H s       :     0.607795  s :     0.607795
      pz      :     0.152461  p :     0.442258
      px      :     0.195336
      py      :     0.094461
      dz2     :     0.021429  d :     0.103146
      dxz     :     0.027362
      dyz     :     0.008229
      dx2y2   :     0.024757
      dxy     :     0.021370
 27 H s       :     0.621461  s :     0.621461
      pz      :     0.116600  p :     0.437867
      px      :     0.111607
      py      :     0.209661
      dz2     :     0.008681  d :     0.107575
      dxz     :     0.000495
      dyz     :     0.037317
      dx2y2   :     0.024423
      dxy     :     0.036660
 28 O s       :     3.215975  s :     3.215975
      pz      :     1.436360  p :     4.462383
      px      :     1.481011
      py      :     1.545012
      dz2     :     0.021747  d :     0.106328
      dxz     :     0.033519
      dyz     :     0.014201
      dx2y2   :     0.007885
      dxy     :     0.028976
      f0      :     0.001965  f :     0.016833
      f+1     :     0.004222
      f-1     :     0.002221
      f+2     :     0.001695
      f-2     :     0.003098
      f+3     :     0.002549
      f-3     :     0.001082
 29 H s       :     0.628703  s :     0.628703
      pz      :     0.179619  p :     0.401368
      px      :     0.115841
      py      :     0.105907
      dz2     :     0.032503  d :     0.098318
      dxz     :     0.025000
      dyz     :     0.023457
      dx2y2   :     0.007675
      dxy     :     0.009682
 30 H s       :     0.588660  s :     0.588660
      pz      :     0.078753  p :     0.392660
      px      :     0.137346
      py      :     0.176560
      dz2     :     0.011919  d :     0.081723
      dxz     :     0.010478
      dyz     :     0.014956
      dx2y2   :     0.022640
      dxy     :     0.021730
 31 O s       :     3.231534  s :     3.231534
      pz      :     1.345278  p :     4.478629
      px      :     1.500464
      py      :     1.632887
      dz2     :     0.029552  d :     0.082542
      dxz     :     0.018129
      dyz     :     0.008083
      dx2y2   :     0.008181
      dxy     :     0.018597
      f0      :     0.006324  f :     0.017823
      f+1     :     0.003205
      f-1     :     0.000728
      f+2     :     0.001739
      f-2     :     0.002362
      f+3     :     0.001027
      f-3     :     0.002439
 32 H s       :     0.638170  s :     0.638170
      pz      :     0.089340  p :     0.384650
      px      :     0.165801
      py      :     0.129510
      dz2     :     0.016986  d :     0.100627
      dxz     :     0.020248
      dyz     :     0.009426
      dx2y2   :     0.028843
      dxy     :     0.025123
 33 H s       :     0.588402  s :     0.588402
      pz      :     0.157179  p :     0.333150
      px      :     0.084823
      py      :     0.091147
      dz2     :     0.029719  d :     0.087450
      dxz     :     0.028074
      dyz     :     0.028167
      dx2y2   :     0.000610
      dxy     :     0.000880
 34 O s       :     3.202608  s :     3.202608
      pz      :     1.560859  p :     4.525775
      px      :     1.450863
      py      :     1.514053
      dz2     :     0.009137  d :     0.088333
      dxz     :     0.025325
      dyz     :     0.022035
      dx2y2   :     0.002670
      dxy     :     0.029165
      f0      :     0.002349  f :     0.015593
      f+1     :     0.002285
      f-1     :     0.001580
      f+2     :     0.000451
      f-2     :     0.005109
      f+3     :     0.001779
      f-3     :     0.002040
 35 H s       :     0.615436  s :     0.615436
      pz      :     0.113100  p :     0.396940
      px      :     0.138336
      py      :     0.145504
      dz2     :     0.010648  d :     0.094888
      dxz     :     0.018955
      dyz     :     0.017326
      dx2y2   :     0.028134
      dxy     :     0.019825
 36 H s       :     0.603736  s :     0.603736
      pz      :     0.195986  p :     0.462726
      px      :     0.131182
      py      :     0.135557
      dz2     :     0.022266  d :     0.097762
      dxz     :     0.022181
      dyz     :     0.019801
      dx2y2   :     0.019444
      dxy     :     0.014070
 37 O s       :     3.157878  s :     3.157878
      pz      :     1.556142  p :     4.401413
      px      :     1.317777
      py      :     1.527495
      dz2     :     0.018764  d :     0.091018
      dxz     :     0.019911
      dyz     :     0.009259
      dx2y2   :     0.019758
      dxy     :     0.023325
      f0      :     0.001163  f :     0.018730
      f+1     :     0.002697
      f-1     :     0.001788
      f+2     :     0.001659
      f-2     :     0.004393
      f+3     :     0.000755
      f-3     :     0.006275
 38 H s       :     0.617133  s :     0.617133
      pz      :     0.102934  p :     0.368665
      px      :     0.138929
      py      :     0.126802
      dz2     :     0.008292  d :     0.098940
      dxz     :     0.026499
      dyz     :     0.007148
      dx2y2   :     0.027713
      dxy     :     0.029288
 39 H s       :     0.625610  s :     0.625610
      pz      :     0.166377  p :     0.436883
      px      :     0.138089
      py      :     0.132417
      dz2     :     0.027765  d :     0.106179
      dxz     :     0.021226
      dyz     :     0.017621
      dx2y2   :     0.018518
      dxy     :     0.021048
 40 O s       :     3.153883  s :     3.153883
      pz      :     1.494109  p :     4.394335
      px      :     1.607655
      py      :     1.292571
      dz2     :     0.013606  d :     0.125077
      dxz     :     0.011600
      dyz     :     0.055497
      dx2y2   :     0.028961
      dxy     :     0.015412
      f0      :     0.002866  f :     0.022263
      f+1     :     0.000941
      f-1     :     0.003679
      f+2     :     0.004931
      f-2     :     0.006051
      f+3     :     0.002763
      f-3     :     0.001032
 41 H s       :     0.593284  s :     0.593284
      pz      :     0.142397  p :     0.453318
      px      :     0.111203
      py      :     0.199718
      dz2     :     0.018974  d :     0.100853
      dxz     :     0.009801
      dyz     :     0.028224
      dx2y2   :     0.017515
      dxy     :     0.026340
 42 H s       :     0.635036  s :     0.635036
      pz      :     0.137377  p :     0.401467
      px      :     0.140386
      py      :     0.123704
      dz2     :     0.020918  d :     0.110312
      dxz     :     0.014912
      dyz     :     0.026494
      dx2y2   :     0.024463
      dxy     :     0.023525
 43 O s       :     3.212147  s :     3.212147
      pz      :     1.628441  p :     4.517641
      px      :     1.319137
      py      :     1.570064
      dz2     :     0.007720  d :     0.068283
      dxz     :     0.013847
      dyz     :     0.005538
      dx2y2   :     0.010177
      dxy     :     0.031000
      f0      :     0.001610  f :     0.018381
      f+1     :     0.000927
      f-1     :     0.001247
      f+2     :     0.000995
      f-2     :     0.005348
      f+3     :     0.002714
      f-3     :     0.005541
 44 H s       :     0.598167  s :     0.598167
      pz      :     0.129510  p :     0.388982
      px      :     0.129787
      py      :     0.129685
      dz2     :     0.016380  d :     0.089614
      dxz     :     0.018229
      dyz     :     0.013927
      dx2y2   :     0.020650
      dxy     :     0.020428
 45 H s       :     0.635943  s :     0.635943
      pz      :     0.130493  p :     0.450697
      px      :     0.152301
      py      :     0.167903
      dz2     :     0.010036  d :     0.110904
      dxz     :     0.027069
      dyz     :     0.013320
      dx2y2   :     0.032151
      dxy     :     0.028328
 46 O s       :     3.208564  s :     3.208564
      pz      :     1.345918  p :     4.515445
      px      :     1.602979
      py      :     1.566549
      dz2     :     0.013715  d :     0.072707
      dxz     :     0.022390
      dyz     :     0.022469
      dx2y2   :     0.009420
      dxy     :     0.004713
      f0      :     0.001760  f :     0.017040
      f+1     :     0.003587
      f-1     :     0.002724
      f+2     :     0.003366
      f-2     :     0.004043
      f+3     :     0.000602
      f-3     :     0.000957
 47 H s       :     0.616781  s :     0.616781
      pz      :     0.115078  p :     0.368535
      px      :     0.106332
      py      :     0.147126
      dz2     :     0.023148  d :     0.096128
      dxz     :     0.017591
      dyz     :     0.023621
      dx2y2   :     0.016374
      dxy     :     0.015394
 48 H s       :     0.632289  s :     0.632289
      pz      :     0.136381  p :     0.417966
      px      :     0.163940
      py      :     0.117645
      dz2     :     0.028237  d :     0.102498
      dxz     :     0.024945
      dyz     :     0.022866
      dx2y2   :     0.014045
      dxy     :     0.012404
 49 O s       :     3.223729  s :     3.223729
      pz      :     1.506537  p :     4.458855
      px      :     1.378495
      py      :     1.573823
      dz2     :     0.023964  d :     0.091392
      dxz     :     0.022992
      dyz     :     0.015494
      dx2y2   :     0.011731
      dxy     :     0.017211
      f0      :     0.003479  f :     0.019417
      f+1     :     0.003344
      f-1     :     0.002891
      f+2     :     0.003027
      f-2     :     0.003279
      f+3     :     0.002198
      f-3     :     0.001199
 50 H s       :     0.615486  s :     0.615486
      pz      :     0.152553  p :     0.360408
      px      :     0.088751
      py      :     0.119104
      dz2     :     0.027983  d :     0.095192
      dxz     :     0.018644
      dyz     :     0.023587
      dx2y2   :     0.014516
      dxy     :     0.010462
 51 H s       :     0.613741  s :     0.613741
      pz      :     0.106825  p :     0.348412
      px      :     0.142587
      py      :     0.099000
      dz2     :     0.010527  d :     0.090756
      dxz     :     0.027186
      dyz     :     0.006704
      dx2y2   :     0.023110
      dxy     :     0.023229
 52 O s       :     3.207288  s :     3.207288
      pz      :     1.462736  p :     4.403767
      px      :     1.562715
      py      :     1.378316
      dz2     :     0.030997  d :     0.104220
      dxz     :     0.006894
      dyz     :     0.016642
      dx2y2   :     0.012041
      dxy     :     0.037646
      f0      :     0.004376  f :     0.019920
      f+1     :     0.002008
      f-1     :     0.006023
      f+2     :     0.000715
      f-2     :     0.001239
      f+3     :     0.003766
      f-3     :     0.001793
 53 H s       :     0.608150  s :     0.608150
      pz      :     0.097368  p :     0.405048
      px      :     0.132843
      py      :     0.174838
      dz2     :     0.007889  d :     0.096459
      dxz     :     0.007113
      dyz     :     0.025677
      dx2y2   :     0.029340
      dxy     :     0.026439
 54 H s       :     0.616974  s :     0.616974
      pz      :     0.172287  p :     0.367167
      px      :     0.105262
      py      :     0.089618
      dz2     :     0.035015  d :     0.097234
      dxz     :     0.027464
      dyz     :     0.023723
      dx2y2   :     0.005611
      dxy     :     0.005420
 55 O s       :     3.221453  s :     3.221453
      pz      :     1.656340  p :     4.502638
      px      :     1.331928
      py      :     1.514370
      dz2     :     0.009151  d :     0.065875
      dxz     :     0.009706
      dyz     :     0.006947
      dx2y2   :     0.024476
      dxy     :     0.015597
      f0      :     0.001859  f :     0.018494
      f+1     :     0.000704
      f-1     :     0.001052
      f+2     :     0.002835
      f-2     :     0.002207
      f+3     :     0.005822
      f-3     :     0.004016
 56 H s       :     0.619400  s :     0.619400
      pz      :     0.129066  p :     0.400191
      px      :     0.097347
      py      :     0.173777
      dz2     :     0.013746  d :     0.107162
      dxz     :     0.009217
      dyz     :     0.029114
      dx2y2   :     0.032711
      dxy     :     0.022374
 57 H s       :     0.609374  s :     0.609374
      pz      :     0.110221  p :     0.355541
      px      :     0.146503
      py      :     0.098817
      dz2     :     0.010717  d :     0.091623
      dxz     :     0.028836
      dyz     :     0.003159
      dx2y2   :     0.020262
      dxy     :     0.028649
 58 O s       :     3.193821  s :     3.193821
      pz      :     1.512124  p :     4.473412
      px      :     1.531512
      py      :     1.429776
      dz2     :     0.012569  d :     0.105034
      dxz     :     0.012428
      dyz     :     0.039789
      dx2y2   :     0.013692
      dxy     :     0.026555
      f0      :     0.002512  f :     0.020032
      f+1     :     0.001162
      f-1     :     0.004827
      f+2     :     0.002811
      f-2     :     0.004286
      f+3     :     0.000927
      f-3     :     0.003508
 59 H s       :     0.590407  s :     0.590407
      pz      :     0.125752  p :     0.476423
      px      :     0.198225
      py      :     0.152446
      dz2     :     0.013257  d :     0.103059
      dxz     :     0.020196
      dyz     :     0.017681
      dx2y2   :     0.030861
      dxy     :     0.021063
 60 H s       :     0.592794  s :     0.592794
      pz      :     0.204002  p :     0.453940
      px      :     0.101579
      py      :     0.148358
      dz2     :     0.027797  d :     0.094356
      dxz     :     0.018312
      dyz     :     0.024288
      dx2y2   :     0.012177
      dxy     :     0.011783
 61 O s       :     3.181948  s :     3.181948
      pz      :     1.432049  p :     4.404758
      px      :     1.589595
      py      :     1.383114
      dz2     :     0.041264  d :     0.101372
      dxz     :     0.010417
      dyz     :     0.009949
      dx2y2   :     0.019896
      dxy     :     0.019845
      f0      :     0.003221  f :     0.019722
      f+1     :     0.003790
      f-1     :     0.004389
      f+2     :     0.001360
      f-2     :     0.000167
      f+3     :     0.004122
      f-3     :     0.002672
 62 H s       :     0.623715  s :     0.623715
      pz      :     0.089649  p :     0.378637
      px      :     0.113248
      py      :     0.175740
      dz2     :     0.009767  d :     0.102600
      dxz     :     0.002589
      dyz     :     0.027814
      dx2y2   :     0.029551
      dxy     :     0.032879
 63 H s       :     0.614411  s :     0.614411
      pz      :     0.165612  p :     0.356886
      px      :     0.112504
      py      :     0.078770
      dz2     :     0.034287  d :     0.094913
      dxz     :     0.029357
      dyz     :     0.021578
      dx2y2   :     0.005340
      dxy     :     0.004351
 64 O s       :     3.226017  s :     3.226017
      pz      :     1.535884  p :     4.545011
      px      :     1.450762
      py      :     1.558365
      dz2     :     0.016223  d :     0.070325
      dxz     :     0.026736
      dyz     :     0.002180
      dx2y2   :     0.004866
      dxy     :     0.020320
      f0      :     0.000829  f :     0.016846
      f+1     :     0.005301
      f-1     :     0.002440
      f+2     :     0.001549
      f-2     :     0.002191
      f+3     :     0.003408
      f-3     :     0.001128
 65 H s       :     0.609023  s :     0.609023
      pz      :     0.203090  p :     0.446198
      px      :     0.140423
      py      :     0.102684
      dz2     :     0.031366  d :     0.095978
      dxz     :     0.023201
      dyz     :     0.020935
      dx2y2   :     0.008549
      dxy     :     0.011926
 66 H s       :     0.618865  s :     0.618865
      pz      :     0.093978  p :     0.365223
      px      :     0.120990
      py      :     0.150255
      dz2     :     0.008126  d :     0.094915
      dxz     :     0.014484
      dyz     :     0.015706
      dx2y2   :     0.032458
      dxy     :     0.024140
 67 O s       :     3.203154  s :     3.203154
      pz      :     1.537896  p :     4.427924
      px      :     1.417794
      py      :     1.472235
      dz2     :     0.009218  d :     0.094635
      dxz     :     0.024412
      dyz     :     0.016930
      dx2y2   :     0.026897
      dxy     :     0.017177
      f0      :     0.002422  f :     0.019466
      f+1     :     0.001526
      f-1     :     0.001230
      f+2     :     0.004168
      f-2     :     0.002316
      f+3     :     0.004491
      f-3     :     0.003312
 68 H s       :     0.609299  s :     0.609299
      pz      :     0.111564  p :     0.344659
      px      :     0.144349
      py      :     0.088746
      dz2     :     0.017952  d :     0.090997
      dxz     :     0.023696
      dyz     :     0.008670
      dx2y2   :     0.019199
      dxy     :     0.021481
 69 H s       :     0.621171  s :     0.621171
      pz      :     0.112409  p :     0.374761
      px      :     0.092207
      py      :     0.170145
      dz2     :     0.016739  d :     0.099760
      dxz     :     0.007535
      dyz     :     0.026551
      dx2y2   :     0.026533
      dxy     :     0.022402
 70 O s       :     3.203549  s :     3.203549
      pz      :     1.556586  p :     4.532417
      px      :     1.584329
      py      :     1.391502
      dz2     :     0.008196  d :     0.062676
      dxz     :     0.012106
      dyz     :     0.019075
      dx2y2   :     0.008904
      dxy     :     0.014395
      f0      :     0.001885  f :     0.015487
      f+1     :     0.002160
      f-1     :     0.002648
      f+2     :     0.002265
      f-2     :     0.003487
      f+3     :     0.001188
      f-3     :     0.001854
 71 H s       :     0.627336  s :     0.627336
      pz      :     0.155417  p :     0.385462
      px      :     0.128630
      py      :     0.101415
      dz2     :     0.027264  d :     0.101280
      dxz     :     0.023152
      dyz     :     0.020218
      dx2y2   :     0.017909
      dxy     :     0.012738
 72 H s       :     0.617000  s :     0.617000
      pz      :     0.112005  p :     0.366274
      px      :     0.106270
      py      :     0.147999
      dz2     :     0.011109  d :     0.096172
      dxz     :     0.007983
      dyz     :     0.026885
      dx2y2   :     0.025546
      dxy     :     0.024650
 73 O s       :     3.159120  s :     3.159120
      pz      :     1.283420  p :     4.424568
      px      :     1.641525
      py      :     1.499623
      dz2     :     0.027854  d :     0.086634
      dxz     :     0.005089
      dyz     :     0.035177
      dx2y2   :     0.007019
      dxy     :     0.011495
      f0      :     0.003023  f :     0.017108
      f+1     :     0.001176
      f-1     :     0.005627
      f+2     :     0.004704
      f-2     :     0.000650
      f+3     :     0.000986
      f-3     :     0.000942
 74 H s       :     0.623854  s :     0.623854
      pz      :     0.186485  p :     0.422531
      px      :     0.122407
      py      :     0.113640
      dz2     :     0.027992  d :     0.100022
      dxz     :     0.032555
      dyz     :     0.031876
      dx2y2   :     0.003288
      dxy     :     0.004311
 75 H s       :     0.645375  s :     0.645375
      pz      :     0.111063  p :     0.408992
      px      :     0.129349
      py      :     0.168580
      dz2     :     0.025952  d :     0.110190
      dxz     :     0.018246
      dyz     :     0.024989
      dx2y2   :     0.017763
      dxy     :     0.023240
 76 O s       :     3.219967  s :     3.219967
      pz      :     1.402309  p :     4.538254
      px      :     1.547294
      py      :     1.588651
      dz2     :     0.012098  d :     0.062693
      dxz     :     0.019331
      dyz     :     0.012758
      dx2y2   :     0.004356
      dxy     :     0.014150
      f0      :     0.002377  f :     0.015488
      f+1     :     0.002693
      f-1     :     0.001848
      f+2     :     0.002363
      f-2     :     0.003340
      f+3     :     0.000605
      f-3     :     0.002264
 77 H s       :     0.635229  s :     0.635229
      pz      :     0.106307  p :     0.412047
      px      :     0.179534
      py      :     0.126206
      dz2     :     0.019276  d :     0.101030
      dxz     :     0.022182
      dyz     :     0.011164
      dx2y2   :     0.024602
      dxy     :     0.023806
 78 H s       :     0.609903  s :     0.609903
      pz      :     0.137692  p :     0.343088
      px      :     0.099122
      py      :     0.106275
      dz2     :     0.027554  d :     0.088609
      dxz     :     0.022743
      dyz     :     0.022334
      dx2y2   :     0.007153
      dxy     :     0.008824
 79 O s       :     3.217247  s :     3.217247
      pz      :     1.516233  p :     4.488900
      px      :     1.601568
      py      :     1.371099
      dz2     :     0.007708  d :     0.088132
      dxz     :     0.019121
      dyz     :     0.030949
      dx2y2   :     0.016556
      dxy     :     0.013798
      f0      :     0.002591  f :     0.018815
      f+1     :     0.002186
      f-1     :     0.004198
      f+2     :     0.003379
      f-2     :     0.003335
      f+3     :     0.001533
      f-3     :     0.001593
 80 H s       :     0.575057  s :     0.575057
      pz      :     0.141006  p :     0.477950
      px      :     0.126070
      py      :     0.210875
      dz2     :     0.011543  d :     0.091084
      dxz     :     0.008750
      dyz     :     0.026248
      dx2y2   :     0.021288
      dxy     :     0.023255
 81 H s       :     0.625885  s :     0.625885
      pz      :     0.163030  p :     0.387442
      px      :     0.121694
      py      :     0.102717
      dz2     :     0.030093  d :     0.102198
      dxz     :     0.023419
      dyz     :     0.022282
      dx2y2   :     0.014479
      dxy     :     0.011925
 82 O s       :     3.196322  s :     3.196322
      pz      :     1.548489  p :     4.496194
      px      :     1.565760
      py      :     1.381945
      dz2     :     0.010633  d :     0.072821
      dxz     :     0.005554
      dyz     :     0.024453
      dx2y2   :     0.009203
      dxy     :     0.022979
      f0      :     0.001897  f :     0.018384
      f+1     :     0.000416
      f-1     :     0.003912
      f+2     :     0.003261
      f-2     :     0.004784
      f+3     :     0.000943
      f-3     :     0.003170
 83 H s       :     0.613241  s :     0.613241
      pz      :     0.155167  p :     0.389232
      px      :     0.110801
      py      :     0.123264
      dz2     :     0.030188  d :     0.104402
      dxz     :     0.017147
      dyz     :     0.024689
      dx2y2   :     0.013280
      dxy     :     0.019097
 84 H s       :     0.608267  s :     0.608267
      pz      :     0.135750  p :     0.497638
      px      :     0.216098
      py      :     0.145790
      dz2     :     0.015024  d :     0.108848
      dxz     :     0.019980
      dyz     :     0.018902
      dx2y2   :     0.033917
      dxy     :     0.021025
 85 O s       :     3.196976  s :     3.196976
      pz      :     1.630893  p :     4.514068
      px      :     1.356232
      py      :     1.526943
      dz2     :     0.007550  d :     0.077678
      dxz     :     0.008542
      dyz     :     0.010567
      dx2y2   :     0.031763
      dxy     :     0.019256
      f0      :     0.001863  f :     0.016376
      f+1     :     0.001623
      f-1     :     0.000846
      f+2     :     0.001713
      f-2     :     0.001324
      f+3     :     0.005351
      f-3     :     0.003655
 86 H s       :     0.624966  s :     0.624966
      pz      :     0.131081  p :     0.455514
      px      :     0.102404
      py      :     0.222028
      dz2     :     0.012978  d :     0.106979
      dxz     :     0.008863
      dyz     :     0.029048
      dx2y2   :     0.031575
      dxy     :     0.024515
 87 H s       :     0.619147  s :     0.619147
      pz      :     0.112043  p :     0.382774
      px      :     0.173262
      py      :     0.097469
      dz2     :     0.012439  d :     0.092456
      dxz     :     0.027794
      dyz     :     0.004589
      dx2y2   :     0.020929
      dxy     :     0.026705
 88 O s       :     3.181414  s :     3.181414
      pz      :     1.427150  p :     4.399720
      px      :     1.479901
      py      :     1.492669
      dz2     :     0.029025  d :     0.098320
      dxz     :     0.014531
      dyz     :     0.027846
      dx2y2   :     0.004933
      dxy     :     0.021985
      f0      :     0.004836  f :     0.021724
      f+1     :     0.003676
      f-1     :     0.005856
      f+2     :     0.001044
      f-2     :     0.001806
      f+3     :     0.001130
      f-3     :     0.003376
 89 H s       :     0.623909  s :     0.623909
      pz      :     0.174533  p :     0.374099
      px      :     0.096603
      py      :     0.102963
      dz2     :     0.036341  d :     0.101867
      dxz     :     0.026932
      dyz     :     0.028628
      dx2y2   :     0.005287
      dxy     :     0.004680
 90 H s       :     0.618586  s :     0.618586
      pz      :     0.097102  p :     0.381249
      px      :     0.153627
      py      :     0.130521
      dz2     :     0.008682  d :     0.100451
      dxz     :     0.019895
      dyz     :     0.012645
      dx2y2   :     0.034596
      dxy     :     0.024633
 91 O s       :     3.178670  s :     3.178670
      pz      :     1.505556  p :     4.414306
      px      :     1.388802
      py      :     1.519948
      dz2     :     0.015192  d :     0.106542
      dxz     :     0.021044
      dyz     :     0.022793
      dx2y2   :     0.032276
      dxy     :     0.015237
      f0      :     0.000859  f :     0.019632
      f+1     :     0.002837
      f-1     :     0.003786
      f+2     :     0.003971
      f-2     :     0.001910
      f+3     :     0.005237
      f-3     :     0.001032
 92 H s       :     0.604496  s :     0.604496
      pz      :     0.164094  p :     0.392254
      px      :     0.083029
      py      :     0.145131
      dz2     :     0.026655  d :     0.091089
      dxz     :     0.013340
      dyz     :     0.024509
      dx2y2   :     0.015241
      dxy     :     0.011345
 93 H s       :     0.624444  s :     0.624444
      pz      :     0.097589  p :     0.370568
      px      :     0.175850
      py      :     0.097129
      dz2     :     0.011673  d :     0.099094
      dxz     :     0.029779
      dyz     :     0.002032
      dx2y2   :     0.025411
      dxy     :     0.030199
 94 O s       :     3.241805  s :     3.241805
      pz      :     1.425852  p :     4.528385
      px      :     1.659229
      py      :     1.443304
      dz2     :     0.033331  d :     0.069539
      dxz     :     0.002420
      dyz     :     0.007364
      dx2y2   :     0.010979
      dxy     :     0.015445
      f0      :     0.006420  f :     0.017515
      f+1     :     0.001846
      f-1     :     0.003984
      f+2     :     0.000137
      f-2     :     0.000667
      f+3     :     0.003807
      f-3     :     0.000655
 95 H s       :     0.584877  s :     0.584877
      pz      :     0.075082  p :     0.417700
      px      :     0.131167
      py      :     0.211451
      dz2     :     0.008551  d :     0.083849
      dxz     :     0.004178
      dyz     :     0.019115
      dx2y2   :     0.025697
      dxy     :     0.026308
 96 H s       :     0.648878  s :     0.648878
      pz      :     0.177459  p :     0.397379
      px      :     0.121672
      py      :     0.098249
      dz2     :     0.036138  d :     0.103191
      dxz     :     0.034513
      dyz     :     0.028591
      dx2y2   :     0.001985
      dxy     :     0.001963
 97 O s       :     3.260550  s :     3.260550
      pz      :     1.476485  p :     4.472847
      px      :     1.462812
      py      :     1.533550
      dz2     :     0.006559  d :     0.082229
      dxz     :     0.026539
      dyz     :     0.012487
      dx2y2   :     0.011429
      dxy     :     0.025216
      f0      :     0.002422  f :     0.020354
      f+1     :     0.002272
      f-1     :     0.001632
      f+2     :     0.003212
      f-2     :     0.005852
      f+3     :     0.001438
      f-3     :     0.003527
 98 H s       :     0.623937  s :     0.623937
      pz      :     0.130562  p :     0.375148
      px      :     0.126996
      py      :     0.117589
      dz2     :     0.026029  d :     0.098086
      dxz     :     0.022638
      dyz     :     0.018616
      dx2y2   :     0.014336
      dxy     :     0.016467
 99 H s       :     0.578741  s :     0.578741
      pz      :     0.080701  p :     0.307596
      px      :     0.140314
      py      :     0.086580
      dz2     :     0.012810  d :     0.077740
      dxz     :     0.018231
      dyz     :     0.006934
      dx2y2   :     0.020545
      dxy     :     0.019221
100 O s       :     3.234929  s :     3.234929
      pz      :     1.646397  p :     4.451526
      px      :     1.291430
      py      :     1.513700
      dz2     :     0.012861  d :     0.094090
      dxz     :     0.020155
      dyz     :     0.011479
      dx2y2   :     0.020650
      dxy     :     0.028945
      f0      :     0.002906  f :     0.020756
      f+1     :     0.000236
      f-1     :     0.001070
      f+2     :     0.002302
      f-2     :     0.005658
      f+3     :     0.001851
      f-3     :     0.006733
101 H s       :     0.587390  s :     0.587390
      pz      :     0.118495  p :     0.346487
      px      :     0.110722
      py      :     0.117270
      dz2     :     0.012432  d :     0.081807
      dxz     :     0.017570
      dyz     :     0.011493
      dx2y2   :     0.019002
      dxy     :     0.021310
102 H s       :     0.625373  s :     0.625373
      pz      :     0.121406  p :     0.363224
      px      :     0.125354
      py      :     0.116463
      dz2     :     0.013673  d :     0.095532
      dxz     :     0.025841
      dyz     :     0.008666
      dx2y2   :     0.020900
      dxy     :     0.026452
103 O s       :     3.243681  s :     3.243681
      pz      :     1.578681  p :     4.552231
      px      :     1.524784
      py      :     1.448766
      dz2     :     0.009371  d :     0.078041
      dxz     :     0.021487
      dyz     :     0.014340
      dx2y2   :     0.016726
      dxy     :     0.016116
      f0      :     0.001657  f :     0.017485
      f+1     :     0.002654
      f-1     :     0.001326
      f+2     :     0.004726
      f-2     :     0.003141
      f+3     :     0.001802
      f-3     :     0.002179
104 H s       :     0.598483  s :     0.598483
      pz      :     0.167291  p :     0.396836
      px      :     0.143988
      py      :     0.085556
      dz2     :     0.021099  d :     0.082683
      dxz     :     0.022404
      dyz     :     0.012084
      dx2y2   :     0.015136
      dxy     :     0.011959
105 H s       :     0.615239  s :     0.615239
      pz      :     0.122899  p :     0.459408
      px      :     0.114334
      py      :     0.222175
      dz2     :     0.011705  d :     0.098529
      dxz     :     0.006730
      dyz     :     0.028393
      dx2y2   :     0.026709
      dxy     :     0.024992
106 O s       :     3.144215  s :     3.144215
      pz      :     1.352824  p :     4.395303
      px      :     1.500949
      py      :     1.541530
      dz2     :     0.014386  d :     0.101727
      dxz     :     0.030600
      dyz     :     0.023779
      dx2y2   :     0.010733
      dxy     :     0.022230
      f0      :     0.001980  f :     0.017848
      f+1     :     0.003638
      f-1     :     0.001967
      f+2     :     0.003955
      f-2     :     0.003451
      f+3     :     0.001655
      f-3     :     0.001202
107 H s       :     0.609316  s :     0.609316
      pz      :     0.161741  p :     0.417899
      px      :     0.119803
      py      :     0.136355
      dz2     :     0.029135  d :     0.103403
      dxz     :     0.025643
      dyz     :     0.023737
      dx2y2   :     0.012331
      dxy     :     0.012557
108 H s       :     0.623883  s :     0.623883
      pz      :     0.120190  p :     0.395545
      px      :     0.161580
      py      :     0.113774
      dz2     :     0.026606  d :     0.108746
      dxz     :     0.025739
      dyz     :     0.016849
      dx2y2   :     0.018820
      dxy     :     0.020732
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
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274 Q 
275 Q 
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277 Q 
278 Q 
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280 Q 
281 Q 
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283 Q 
284 Q 
285 Q 
286 Q 
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288 Q 
289 Q 
290 Q 
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293 Q 
294 Q 
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297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
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 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 Q 
631 Q 
632 Q 
633 Q 
634 Q 
635 Q 
636 Q 
637 Q 
638 Q 
639 Q 
640 Q 
641 Q 
642 Q 
643 Q 
644 Q 
645 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      6.3370     6.0000    -0.3370     3.9575     3.9575    -0.0000
  1 H      0.8586     1.0000     0.1414     1.0215     1.0215     0.0000
  2 H      0.8591     1.0000     0.1409     0.9604     0.9604     0.0000
  3 C      6.2393     6.0000    -0.2393     3.6022     3.6022    -0.0000
  4 H      0.7616     1.0000     0.2384     0.8816     0.8816    -0.0000
  5 H      0.8242     1.0000     0.1758     1.0421     1.0421    -0.0000
  6 C      6.2324     6.0000    -0.2324     3.2823     3.2823     0.0000
  7 H      0.8621     1.0000     0.1379     1.0077     1.0077     0.0000
  8 H      0.7961     1.0000     0.2039     1.0157     1.0157     0.0000
  9 C      6.2387     6.0000    -0.2387     2.9916     2.9916     0.0000
 10 H      0.7855     1.0000     0.2145     0.9784     0.9784     0.0000
 11 H      0.7061     1.0000     0.2939     0.8898     0.8898     0.0000
 12 O      8.6164     8.0000    -0.6164     1.7698     1.7698     0.0000
 13 H      0.7203     1.0000     0.2797     0.9625     0.9625    -0.0000
 14 O      8.4637     8.0000    -0.4637     1.7025     1.7025    -0.0000
 15 H      0.8323     1.0000     0.1677     1.0367     1.0367    -0.0000
 16 O      8.5805     8.0000    -0.5805     1.9189     1.9189     0.0000
 17 H      0.7264     1.0000     0.2736     0.9720     0.9720     0.0000
 18 H      0.6804     1.0000     0.3196     0.9232     0.9232     0.0000
 19 O      8.3471     8.0000    -0.3471     2.0397     2.0397     0.0000
 20 H      0.8563     1.0000     0.1437     1.0360     1.0360    -0.0000
 21 H      0.7671     1.0000     0.2329     0.9998     0.9998     0.0000
 22 O      8.4884     8.0000    -0.4884     2.3661     2.3661    -0.0000
 23 H      0.6887     1.0000     0.3113     0.8664     0.8664     0.0000
 24 H      0.7402     1.0000     0.2598     0.9698     0.9698    -0.0000
 25 O      8.4635     8.0000    -0.4635     1.9508     1.9508    -0.0000
 26 H      0.7804     1.0000     0.2196     1.0125     1.0125    -0.0000
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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
631 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
632 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
633 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
634 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
635 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
636 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
637 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
638 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
639 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
640 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
641 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
642 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
643 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
644 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
645 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0379 B(  0-C ,  2-H ) :   1.0097 B(  0-C ,  3-C ) :   0.8768 
B(  0-C ,  6-C ) :   0.1013 B(  0-C , 14-O ) :   0.8288 B(  3-C ,  4-H ) :   0.9404 
B(  3-C ,  5-H ) :   1.0134 B(  3-C ,  6-C ) :   0.7560 B(  3-C , 34-O ) :   0.1838 
B(  6-C ,  7-H ) :   1.0618 B(  6-C ,  8-H ) :   0.9962 B(  6-C ,  9-C ) :   0.5888 
B(  9-C , 10-H ) :   1.0149 B(  9-C , 11-H ) :   0.9834 B(  9-C , 12-O ) :   0.5961 
B(  9-C , 37-O ) :  -0.1426 B( 12-O , 13-H ) :   0.9695 B( 12-O , 37-O ) :   0.1375 
B( 14-O , 15-H ) :   0.9801 B( 16-O , 17-H ) :   0.9478 B( 16-O , 18-H ) :   0.8758 
B( 19-O , 20-H ) :   1.0096 B( 19-O , 21-H ) :   0.9494 B( 22-O , 23-H ) :   1.0054 
B( 22-O , 24-H ) :   0.9484 B( 22-O , 31-O ) :   0.2001 B( 23-H , 31-O ) :  -0.1518 
B( 25-O , 26-H ) :   0.9280 B( 25-O , 27-H ) :   0.9719 B( 28-O , 29-H ) :   0.9343 
B( 28-O , 30-H ) :   0.8664 B( 31-O , 32-H ) :   0.9573 B( 31-O , 33-H ) :   0.9044 
B( 34-O , 35-H ) :   0.9040 B( 34-O , 36-H ) :   0.8726 B( 37-O , 38-H ) :   0.9300 
B( 37-O , 39-H ) :   0.9337 B( 40-O , 41-H ) :   0.8918 B( 40-O , 42-H ) :   1.0088 
B( 43-O , 44-H ) :   0.8534 B( 43-O , 45-H ) :   1.0024 B( 46-O , 47-H ) :   0.9439 
B( 46-O , 48-H ) :   0.9219 B( 49-O , 50-H ) :   0.9479 B( 49-O , 51-H ) :   0.9533 
B( 52-O , 53-H ) :   0.9086 B( 52-O , 54-H ) :   0.9495 B( 55-O , 56-H ) :   0.9530 
B( 55-O , 57-H ) :   0.9226 B( 58-O , 59-H ) :   0.8992 B( 58-O , 60-H ) :   0.9109 
B( 61-O , 62-H ) :   0.9605 B( 61-O , 63-H ) :   0.9325 B( 64-O , 65-H ) :   0.8986 
B( 64-O , 66-H ) :   0.9545 B( 67-O , 68-H ) :   0.9048 B( 67-O , 69-H ) :   0.9262 
B( 70-O , 71-H ) :   0.9746 B( 70-O , 72-H ) :   0.9399 B( 73-O , 74-H ) :   0.9118 
B( 73-O , 75-H ) :   0.9735 B( 76-O , 77-H ) :   0.9621 B( 76-O , 78-H ) :   0.9223 
B( 79-O , 80-H ) :   0.8284 B( 79-O , 81-H ) :   0.9751 B( 82-O , 83-H ) :   0.9723 
B( 82-O , 84-H ) :   0.9033 B( 85-O , 86-H ) :   0.9975 B( 85-O , 87-H ) :   0.9395 
B( 88-O , 89-H ) :   0.9767 B( 88-O , 90-H ) :   0.9337 B( 91-O , 92-H ) :   0.8814 
B( 91-O , 93-H ) :   0.9478 B( 94-O , 95-H ) :   0.8663 B( 94-O , 96-H ) :   1.0241 
B( 97-O , 98-H ) :   0.9390 B( 97-O , 99-H ) :   0.8713 B(100-O ,101-H ) :   0.8588 
B(100-O ,102-H ) :   0.9761 B(103-O ,104-H ) :   0.9057 B(103-O ,105-H ) :   0.9055 
B(106-O ,107-H ) :   0.9476 B(106-O ,108-H ) :   0.9622 

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

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

Total SCF time: 0 days 0 hours 11 min 27 sec 

Total time                  ....     687.009 sec
Sum of individual times     ....     667.744 sec  ( 97.2%)

Fock matrix formation       ....     593.851 sec  ( 86.4%)
  Split-RI-J                ....      48.880 sec  (  8.2% of F)
  Chain of spheres X        ....     501.842 sec  ( 84.5% of F)
  XC integration            ....      34.328 sec  (  5.8% of F)
    Basis function eval.    ....       6.433 sec  ( 18.7% of XC)
    Density eval.           ....      14.246 sec  ( 41.5% of XC)
    XC-Functional eval.     ....       0.300 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.802 sec  ( 25.6% of XC)
Diagonalization             ....      11.834 sec  (  1.7%)
Density matrix formation    ....       2.103 sec  (  0.3%)
Population analysis         ....       3.858 sec  (  0.6%)
Initial guess               ....       6.095 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.906 sec  (  1.9%)
SOSCF solution              ....      12.617 sec  (  1.8%)
Grid generation             ....      24.480 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 1146.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2851.848015898614
-------------------------   --------------------



           ************************************************************
           *        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                  ...  646
Basis set dimensions             ... 2710
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 28.3 sec)
RI-J gradient            (SHARK) ... done ( 11.6 sec)
COSX-gradient                    ... done (134.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1611 FIXED CARTESIAN COORDINATES
   1   C   :    0.007216537   -0.001167557   -0.006076507
   2   H   :   -0.003096812   -0.011608600   -0.013303900
   3   H   :   -0.021239616    0.018557160    0.015690899
   4   C   :    0.022368567   -0.013631624    0.001525491
   5   H   :   -0.004243615    0.016283099    0.005371778
   6   H   :    0.001739001    0.003359965   -0.000898388
   7   C   :   -0.042136111   -0.009607841   -0.017368688
   8   H   :    0.006394407    0.004480409   -0.005375678
   9   H   :    0.032829351   -0.016886076    0.016227982
  10   C   :   -0.016173482   -0.004100645   -0.020865928
  11   H   :   -0.018242679    0.010616574    0.000442492
  12   H   :   -0.000206829    0.004315981   -0.008648084
  13   O   :    0.023833614    0.027906825    0.028048499
  14   H   :    0.005425507   -0.014782344   -0.003544660
  15   O   :   -0.000502567   -0.009907798    0.010165218
  16   H   :    0.000811484    0.007158102   -0.002510727
  17   O   :   -0.001115097    0.018300156    0.019392128
  18   H   :    0.006503011   -0.003610155   -0.026162604
  19   H   :   -0.004798036   -0.012749506    0.003576648
  20   O   :    0.011515407   -0.012150764    0.033103963
  21   H   :   -0.016117158    0.007930810   -0.029691510
  22   H   :   -0.005948533    0.009530200   -0.000690180
  23   O   :    0.007370250   -0.008336219    0.018340740
  24   H   :   -0.000837061    0.001617393   -0.015995780
  25   H   :   -0.005297742   -0.000498558   -0.005881635
  26   O   :   -0.003540078    0.006472495   -0.011458724
  27   H   :   -0.009712811    0.021587125    0.013117553
  28   H   :    0.014684689   -0.027824491   -0.003578893
  29   O   :   -0.015615690   -0.014611739    0.024068152
  30   H   :   -0.012343415   -0.008989994   -0.002399353
  31   H   :    0.023880284    0.020853808   -0.032555243
  32   O   :   -0.013806327    0.011161340    0.030122813
  33   H   :   -0.000601747   -0.009671722   -0.001353729
  34   H   :    0.009485317    0.004429361   -0.016798131
  35   O   :    0.004026573   -0.004575124   -0.012998730
  36   H   :   -0.020114236    0.010603363   -0.007920072
  37   H   :    0.017543165   -0.005661409   -0.003005949
  38   O   :    0.021644263   -0.014378894    0.026467686
  39   H   :    0.007652249    0.005605544    0.001115361
  40   H   :   -0.022873123    0.010239605   -0.019556625
  41   O   :   -0.023700938    0.013285461   -0.011680656
  42   H   :   -0.006829763    0.016723411    0.001305518
  43   H   :    0.010671150   -0.029032474    0.019385561
  44   O   :    0.046754834    0.010835724    0.014653046
  45   H   :   -0.003438586    0.020103879   -0.016362752
  46   H   :   -0.043043376   -0.020044267    0.001784804
  47   O   :   -0.013081298   -0.003824637   -0.004875160
  48   H   :   -0.005073088   -0.005214403    0.002259403
  49   H   :    0.010719942    0.003409927    0.002385090
  50   O   :   -0.018419559    0.002754436   -0.030135806
  51   H   :    0.001481051    0.003088395    0.007864363
  52   H   :    0.017037604   -0.004037759    0.011825938
  53   O   :    0.003372398   -0.000734895    0.019618557
  54   H   :    0.004974171    0.001451578   -0.005145243
  55   H   :   -0.008013021    0.002201909    0.000602971
  56   O   :    0.037389239    0.011420619    0.009771889
  57   H   :   -0.031044110   -0.026190357    0.004556407
  58   H   :   -0.017166250    0.016948458   -0.010608591
  59   O   :    0.015113810   -0.003712663    0.000022308
  60   H   :   -0.008358313    0.007360166    0.004249918
  61   H   :    0.010750987    0.003186207    0.002819109
  62   O   :    0.008221540   -0.012439418    0.012584213
  63   H   :   -0.005847379    0.011225538    0.000622138
  64   H   :   -0.008419666   -0.004004996   -0.000544243
  65   O   :    0.002809161   -0.011507901    0.004883971
  66   H   :   -0.001961992    0.011879124    0.003203149
  67   H   :    0.002920293    0.006562621    0.009145211
  68   O   :    0.023680712   -0.003306939    0.010575398
  69   H   :   -0.015162846   -0.003094437   -0.007470871
  70   H   :   -0.008199310   -0.009166435   -0.004372085
  71   O   :    0.015124840    0.006371182   -0.015590384
  72   H   :   -0.007758305   -0.003470683    0.003133601
  73   H   :    0.002524537   -0.000545551    0.003651799
  74   O   :    0.001618802    0.039800277    0.017098003
  75   H   :    0.006531406   -0.008085232    0.003088900
  76   H   :   -0.002861441   -0.035392746   -0.019826975
  77   O   :   -0.011969348    0.015653692   -0.022481081
  78   H   :    0.010708680   -0.001671587   -0.002048530
  79   H   :   -0.004816446   -0.010609359    0.020675447
  80   O   :   -0.007730987   -0.018155644    0.001941828
  81   H   :    0.004159825    0.015617897    0.011140119
  82   H   :    0.000574285    0.017878799   -0.012483562
  83   O   :    0.027802089   -0.008361284   -0.013382862
  84   H   :    0.010505705   -0.029140982    0.016014343
  85   H   :   -0.022156755    0.029474149   -0.006095380
  86   O   :   -0.025255311   -0.036190599    0.017906402
  87   H   :    0.008459786    0.023940348   -0.006891885
  88   H   :    0.014240941   -0.007133782   -0.008041686
  89   O   :   -0.001388486   -0.006011202    0.007166138
  90   H   :    0.005887760    0.007372046   -0.003530130
  91   H   :    0.000864895   -0.002875342    0.000260596
  92   O   :    0.008322660    0.007414254    0.000430182
  93   H   :   -0.009449651   -0.013466067   -0.007954434
  94   H   :   -0.008670513    0.008058992    0.009781360
  95   O   :    0.015105696    0.030290456   -0.010330181
  96   H   :   -0.017128531   -0.023757609   -0.003067862
  97   H   :   -0.003866418   -0.011147471    0.006178499
  98   O   :    0.067664946   -0.012299762   -0.018283594
  99   H   :   -0.013767194   -0.003374884    0.007913318
 100   H   :   -0.035515417    0.017679001    0.002903030
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 379   Q   :    0.236651693   -0.077336499   -0.088724585
 380   Q   :    0.167391859    0.018346522    0.207252432
 381   Q   :   -0.272170636   -0.034058671   -0.002274527
 382   Q   :    0.104772193    0.012788135   -0.208914079
 383   Q   :   -0.266620120   -0.073845218    0.002660706
 384   Q   :    0.165080182   -0.018592727   -0.202049448
 385   Q   :    0.096698586    0.085250017    0.198010290
 386   Q   :   -0.031148348    0.068251836    0.253714339
 387   Q   :    0.081539720   -0.260050803   -0.118559791
 388   Q   :   -0.041867198    0.195642200   -0.138598356
 389   Q   :   -0.181706472   -0.186017809   -0.092111893
 390   Q   :    0.166090301    0.162386850   -0.166251589
 391   Q   :    0.019747635    0.035788784    0.247833075
 392   Q   :    0.246125618   -0.080339218    0.113954284
 393   Q   :   -0.181480285   -0.145072083   -0.102076986
 394   Q   :   -0.066855721    0.212330603   -0.003590969
 395   Q   :   -0.173410183    0.048428919    0.229925328
 396   Q   :    0.038101703    0.249671375   -0.189733181
 397   Q   :    0.145476300   -0.295488507   -0.037487556
 398   Q   :   -0.192016137   -0.031756779    0.208646218
 399   Q   :    0.018673581   -0.091995361   -0.245006718
 400   Q   :    0.168343492    0.126903409    0.044031012
 401   Q   :    0.042439628   -0.295955753    0.022876629
 402   Q   :    0.107441147    0.224830450    0.164155332
 403   Q   :   -0.146662524    0.072778573   -0.183252098
 404   Q   :   -0.101099598    0.147780262   -0.234350137
 405   Q   :    0.065324325   -0.278550195   -0.009055498
 406   Q   :    0.023149190    0.132428445    0.231912721
 407   Q   :    0.083599851    0.216730796   -0.156131965
 408   Q   :   -0.196889070    0.019019889    0.203056494
 409   Q   :    0.119575233   -0.245978234   -0.057157384
 410   Q   :    0.113929376    0.232958529   -0.190067667
 411   Q   :    0.032478218    0.038729928    0.317752015
 412   Q   :   -0.149879732   -0.261198966   -0.127697952
 413   Q   :   -0.101979250   -0.229920903   -0.106063655
 414   Q   :    0.265897208    0.071867616   -0.019998322
 415   Q   :   -0.173426357    0.170884630    0.129467591
 416   Q   :    0.052107096   -0.274851457    0.035913690
 417   Q   :   -0.222866156    0.115857904   -0.098105738
 418   Q   :    0.167573092    0.149931989    0.057128857
 419   Q   :    0.129595691   -0.018309445    0.269753121
 420   Q   :   -0.223516768    0.155566700   -0.063231029
 421   Q   :    0.098346701   -0.134056519   -0.200918389
 422   Q   :   -0.027113398   -0.271714047    0.041500603
 423   Q   :   -0.130820911    0.216019602    0.098179478
 424   Q   :    0.145966989    0.050756568   -0.134120950
 425   Q   :   -0.104554049   -0.218199980   -0.150057791
 426   Q   :    0.233509170   -0.007571477    0.168325034
 427   Q   :   -0.121400688    0.212762919   -0.017876547
 428   Q   :   -0.062352573   -0.164253129   -0.268348768
 429   Q   :    0.173680034   -0.208295743    0.198335751
 430   Q   :   -0.118464756    0.376566042    0.064001484
 431   Q   :    0.102464983    0.054080828   -0.224928282
 432   Q   :   -0.250583804   -0.081949639    0.063807031
 433   Q   :    0.156833536    0.038514318    0.154140396
 434   Q   :   -0.021244797   -0.080360558    0.237662893
 435   Q   :    0.215508454   -0.066736530   -0.181122263
 436   Q   :   -0.193221656    0.145569629   -0.051109690
 437   Q   :   -0.071274518    0.246785168    0.013122551
 438   Q   :   -0.069752316   -0.173257467    0.215347387
 439   Q   :    0.131988633   -0.079517853   -0.218882665
 440   Q   :    0.081932647   -0.211404880    0.147602992
 441   Q   :    0.031662688    0.261564743    0.053986999
 442   Q   :   -0.116986956   -0.031444011   -0.194869750
 443   Q   :   -0.171066883   -0.211165553   -0.016539651
 444   Q   :    0.077571028    0.133537121   -0.211550754
 445   Q   :    0.083381429    0.069508497    0.231421366
 446   Q   :   -0.018077916    0.284849553    0.102369203
 447   Q   :   -0.239575032   -0.120980758   -0.124599963
 448   Q   :    0.254646816   -0.159326316    0.029733875
 449   Q   :    0.025698657    0.278813604   -0.069535363
 450   Q   :   -0.019332479   -0.101252079    0.244872563
 451   Q   :    0.008148877   -0.176411243   -0.182642010
 452   Q   :    0.078635971    0.132729762    0.196731165
 453   Q   :    0.037918616   -0.000804328   -0.249646586
 454   Q   :   -0.110488598   -0.122213074    0.048604906
 455   Q   :   -0.109148496   -0.108520876    0.235214829
 456   Q   :   -0.060645011   -0.090756413   -0.274934517
 457   Q   :    0.154368259    0.194254397    0.045803972
 458   Q   :    0.083576091   -0.255349628   -0.019315908
 459   Q   :   -0.241779379    0.090533586   -0.107157488
 460   Q   :    0.156401558    0.168308595    0.133952909
 461   Q   :   -0.179408648    0.128067949   -0.137590194
 462   Q   :    0.115179159    0.111220810    0.234908041
 463   Q   :    0.071693725   -0.253801837   -0.094062942
 464   Q   :    0.309041453   -0.012872145   -0.083281089
 465   Q   :   -0.180263069   -0.140457295   -0.201296289
 466   Q   :   -0.129547186    0.149651902    0.277596905
 467   Q   :   -0.219063902   -0.023651125    0.156125616
 468   Q   :    0.160297645   -0.195129642   -0.152999727
 469   Q   :    0.063625651    0.223406219    0.000479471
 470   Q   :    0.019055507   -0.016926470    0.266300478
 471   Q   :    0.042827931   -0.166780980   -0.200276607
 472   Q   :   -0.065806960    0.186448966   -0.067794896
 473   Q   :    0.199823518    0.041785135    0.139250250
 474   Q   :   -0.108070520   -0.235670483   -0.098626639
 475   Q   :   -0.092830488    0.188696574   -0.044317034
 476   Q   :   -0.011826493    0.121565500    0.232793603
 477   Q   :   -0.187659035   -0.059668313   -0.192666688
 478   Q   :    0.195929346   -0.055429151   -0.040630654
 479   Q   :    0.113381465    0.142553297   -0.175003465
 480   Q   :   -0.226132007   -0.121892911    0.019244668
 481   Q   :    0.097992048   -0.027825046    0.163275615
 482   Q   :   -0.294089122   -0.088677279    0.030892658
 483   Q   :    0.084801181    0.227666886    0.051150741
 484   Q   :    0.215006525   -0.152663265   -0.068935999
 485   Q   :    0.112893204    0.244351088   -0.111509195
 486   Q   :   -0.068909312   -0.210897495   -0.190951191
 487   Q   :   -0.035524055   -0.036708726    0.288042071
 488   Q   :    0.236077168    0.163126561    0.056942532
 489   Q   :   -0.229658838    0.077748661    0.044043166
 490   Q   :   -0.005894170   -0.249742298   -0.095741094
 491   Q   :   -0.256725374    0.046722947    0.016887844
 492   Q   :    0.128228824   -0.233609785    0.001164867
 493   Q   :    0.134819341    0.186267803   -0.009000906
 494   Q   :    0.234035473   -0.130783569   -0.088112459
 495   Q   :   -0.136560892    0.166160280   -0.134932556
 496   Q   :   -0.083082404   -0.042401652    0.214377475
 497   Q   :   -0.033592205   -0.067663451    0.275228066
 498   Q   :    0.147865574   -0.071866284   -0.198749120
 499   Q   :   -0.128768013    0.146968308   -0.083450004
 500   Q   :    0.289380306   -0.031292482    0.029112941
 501   Q   :   -0.202738378   -0.111854363    0.158153560
 502   Q   :   -0.082325194    0.147718021   -0.194364015
 503   Q   :    0.006077767    0.031149177    0.298898308
 504   Q   :    0.128101381    0.164281477   -0.166518692
 505   Q   :   -0.139112921   -0.202166041   -0.132627579
 506   Q   :    0.084218815    0.277507853    0.037154922
 507   Q   :    0.104296724   -0.202460674    0.108412567
 508   Q   :   -0.186684370   -0.078662761   -0.153330842
 509   Q   :   -0.142513163    0.215865085    0.034349055
 510   Q   :    0.236686247   -0.039001180   -0.094336474
 511   Q   :   -0.075778432   -0.180604159    0.063258967
 512   Q   :    0.029445453    0.225395818    0.178912767
 513   Q   :    0.195976982   -0.206374885   -0.012363361
 514   Q   :   -0.229182336   -0.017573247   -0.164885964
 515   Q   :   -0.152155616   -0.202313459   -0.068142839
 516   Q   :   -0.055681513    0.271376406   -0.000856560
 517   Q   :    0.204573855   -0.071312458    0.063499063
 518   Q   :   -0.163335939    0.177914360    0.111821322
 519   Q   :   -0.096494936   -0.248158710   -0.157186271
 520   Q   :    0.256566373    0.062457959    0.038567380
 521   Q   :    0.189419592    0.150519122   -0.128461366
 522   Q   :   -0.062003820   -0.232358280   -0.054409138
 523   Q   :   -0.117915590    0.083859245    0.187058864
 524   Q   :   -0.008137267   -0.205058264   -0.149512083
 525   Q   :    0.176023739    0.157911822    0.062832273
 526   Q   :   -0.172372780    0.041040569    0.086768204
 527   Q   :   -0.201210757    0.231734635    0.069470819
 528   Q   :   -0.093461214   -0.274929875   -0.102253592
 529   Q   :    0.298013216    0.035562307    0.026601687
 530   Q   :   -0.232141468   -0.043690091   -0.153044764
 531   Q   :    0.168856283    0.220941972   -0.009195394
 532   Q   :    0.052895310   -0.180688571    0.153718552
 533   Q   :   -0.038615258    0.041328200    0.268907531
 534   Q   :   -0.184364972    0.074005773   -0.219117422
 535   Q   :    0.228355265   -0.122956388   -0.064989665
 536   Q   :    0.167665688   -0.148838671   -0.145470485
 537   Q   :    0.088715239    0.159690987    0.259674147
 538   Q   :   -0.263331193    0.003258656   -0.115032862
 539   Q   :   -0.251350993    0.100082762   -0.128163717
 540   Q   :    0.228009120   -0.098528090   -0.158501297
 541   Q   :    0.016588264    0.008743363    0.288468451
 542   Q   :    0.070463505    0.203508458   -0.174027946
 543   Q   :   -0.250111647   -0.072699829    0.081114236
 544   Q   :    0.181631888   -0.130010282    0.090200544
 545   Q   :    0.030903604    0.246088104    0.005845262
 546   Q   :   -0.149245174   -0.176720388    0.168405038
 547   Q   :    0.111391033   -0.063184635   -0.163576662
 548   Q   :   -0.236203780    0.146139579   -0.095396108
 549   Q   :    0.210068068   -0.073804629   -0.189602271
 550   Q   :    0.023432449   -0.077714671    0.298379659
 551   Q   :   -0.146608701   -0.086947072    0.268400924
 552   Q   :   -0.051543048    0.256492457   -0.155658178
 553   Q   :    0.193673594   -0.179797657   -0.113783596
 554   Q   :   -0.170481747    0.006410133   -0.203708285
 555   Q   :    0.208570590    0.135998717    0.063862880
 556   Q   :   -0.037355304   -0.149761212    0.141953358
 557   Q   :    0.180170674   -0.202774561    0.006368090
 558   Q   :   -0.024267125    0.221631346    0.204944820
 559   Q   :   -0.160235001   -0.024885424   -0.216837858
 560   Q   :    0.112555515   -0.193654289    0.210734202
 561   Q   :    0.077662181    0.259474791   -0.032754052
 562   Q   :   -0.186778668   -0.067982960   -0.178357614
 563   Q   :   -0.030001706   -0.267155557   -0.110758484
 564   Q   :    0.220221497    0.160741254   -0.024800985
 565   Q   :   -0.187220020    0.112098811    0.126611886
 566   Q   :   -0.231468196    0.137741424   -0.092718290
 567   Q   :    0.017479055   -0.184482093    0.203765588
 568   Q   :    0.215469666    0.059581009   -0.114119336
 569   Q   :   -0.218012647   -0.083285454    0.188025065
 570   Q   :    0.267942403   -0.127807838   -0.045263512
 571   Q   :   -0.049354159    0.204420205   -0.139431420
 572   Q   :    0.277965437    0.041715039    0.069441523
 573   Q   :   -0.197400204   -0.069825150    0.144551063
 574   Q   :   -0.071328486    0.029434515   -0.213065871
 575   Q   :    0.126826050   -0.110787942   -0.213894885
 576   Q   :    0.100410501   -0.034485931    0.274967801
 577   Q   :   -0.230376245    0.141958639   -0.052631135
 578   Q   :   -0.211470801    0.097677865   -0.137520257
 579   Q   :    0.142251010   -0.214708858   -0.005279643
 580   Q   :    0.063166843    0.120718640    0.138524725
 581   Q   :   -0.097271813    0.259380023    0.126925036
 582   Q   :   -0.114791154   -0.080321561   -0.284223516
 583   Q   :    0.205384632   -0.175782920    0.151443704
 584   Q   :    0.063607182    0.245278204   -0.115391864
 585   Q   :    0.129425647   -0.105182413    0.243661602
 586   Q   :   -0.191292006   -0.136261847   -0.132875184
 587   Q   :   -0.089912598   -0.124184915    0.270691680
 588   Q   :    0.018049638    0.345842825   -0.037665501
 589   Q   :    0.072281507   -0.215228935   -0.236156875
 590   Q   :    0.167859976    0.080075075    0.237155031
 591   Q   :   -0.091215974    0.214473189   -0.214488252
 592   Q   :   -0.071709626   -0.289638926   -0.025066439
 593   Q   :   -0.200870736   -0.020477105    0.228481275
 594   Q   :    0.197098371   -0.231781157   -0.088237188
 595   Q   :    0.004961798    0.255149088   -0.145776366
 596   Q   :    0.172839791   -0.194926183   -0.011927884
 597   Q   :   -0.077423835    0.156716834    0.234515899
 598   Q   :   -0.092726996    0.045595923   -0.215481130
 599   Q   :    0.263990770    0.052285450    0.106187956
 600   Q   :   -0.150540629   -0.265015571    0.036150715
 601   Q   :   -0.116912934    0.211040979   -0.141336357
 602   Q   :    0.170563721    0.088148120    0.240040372
 603   Q   :   -0.124007300   -0.284019337   -0.012488951
 604   Q   :   -0.038573944    0.188402106   -0.225779862
 605   Q   :    0.077989905    0.112324284    0.249145269
 606   Q   :   -0.171337923    0.098986038   -0.193037364
 607   Q   :    0.103201468   -0.206690884   -0.061637202
 608   Q   :    0.127956504    0.193616514    0.184471894
 609   Q   :   -0.114547057    0.044735980   -0.269576686
 610   Q   :   -0.014654283   -0.231517855    0.085707386
 611   Q   :    0.155868161    0.233653429   -0.050663416
 612   Q   :   -0.217504300   -0.062606578   -0.173533739
 613   Q   :    0.065850974   -0.162131366    0.223937591
 614   Q   :    0.156028928    0.190812709    0.115491023
 615   Q   :   -0.225474075   -0.021617792   -0.046952656
 616   Q   :    0.072521729   -0.169147512   -0.070674244
 617   Q   :   -0.078009687   -0.254654424   -0.086115441
 618   Q   :    0.118188483    0.228333062   -0.151708577
 619   Q   :   -0.040843058    0.024697129    0.249346378
 620   Q   :    0.028007601   -0.235838561   -0.104364930
 621   Q   :    0.130905803    0.136161279    0.182415665
 622   Q   :   -0.149752097    0.107123466   -0.064874532
 623   Q   :    0.204430737    0.060841695    0.181100063
 624   Q   :   -0.075667282   -0.237908828   -0.101922226
 625   Q   :   -0.116703113    0.170865058   -0.080507367
 626   Q   :    0.028115444   -0.084816949   -0.256029697
 627   Q   :    0.065971842   -0.092628380    0.224772346
 628   Q   :   -0.102118252    0.180035021    0.035509557
 629   Q   :   -0.074955200   -0.164835118   -0.214574035
 630   Q   :   -0.122353489    0.265251547    0.099467569
 631   Q   :    0.195763737   -0.101539466    0.115008420
 632   Q   :    0.097710736    0.089129326   -0.243403855
 633   Q   :    0.002447915   -0.280532790    0.075293672
 634   Q   :   -0.099451440    0.200882192    0.172385082
 635   Q   :    0.186250335   -0.018597013    0.183050232
 636   Q   :   -0.031892049    0.166499628   -0.194556300
 637   Q   :   -0.144972252   -0.149897468    0.016865642
 638   Q   :   -0.154737959   -0.173459476    0.172397561
 639   Q   :    0.236246895    0.127174787    0.069975271
 640   Q   :   -0.072709818    0.046784808   -0.242978486
 641   Q   :   -0.145938820   -0.169045953   -0.208568644
 642   Q   :   -0.055173329    0.004880143    0.273626930
 643   Q   :    0.188819325    0.163017253   -0.065982380
 644   Q   :    0.000191489    0.046061696    0.248066746
 645   Q   :    0.160886967   -0.147632314   -0.162552041
 646   Q   :   -0.169582159    0.088526065   -0.091876638

Difference to translation invariance:
           :   -0.0006707524    0.0008129099    0.0005005666

Difference to rotation invariance:
           :   -0.0008566267   -0.0256883411    0.0295512646

Norm of the cartesian gradient     ...    6.3676681651
RMS gradient                       ...    0.1446450370
MAX gradient                       ...    0.3765660422

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

Total SCF gradient time            ...      216.457 sec

One electron gradient       ....      28.317 sec  ( 13.1%)
RI-J Coulomb gradient       ....      11.597 sec  (  5.4%)
COSX gradient               ....     134.058 sec  ( 61.9%)
XC gradient                 ....      17.630 sec  (  8.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 840.6 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                                         ... final044.orca.gbw
Electron density                                ... final044.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.278331, 20.627478 18.104998)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.77367      -2.20906       1.16211
Nuclear contribution   :     -7.47695      -8.84572      -1.88337
                        -----------------------------------------
Total Dipole Moment    :     -8.25062     -11.05477      -0.72126
                        -----------------------------------------
Magnitude (a.u.)       :     13.81308
Magnitude (Debye)      :     35.11005



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001740     0.001455     0.001129 
Rotational constants in MHz :    52.154298    43.625754    33.858054 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     9.783386    -2.051555     9.532971 
x,y,z [Debye]:    24.867392    -5.214638    24.230888 

 

Timings for individual modules:

Sum of individual times         ...      926.566 sec (=  15.443 min)
GTO integral calculation        ...       13.783 sec (=   0.230 min)   1.5 %
SCF iterations                  ...      691.754 sec (=  11.529 min)  74.7 %
SCF Gradient evaluation         ...      221.029 sec (=   3.684 min)  23.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 34 seconds 697 msec
