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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final097.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.82  8.97  10.98  #1
| 28>   H  10.32  8.66  10.09  #2
| 29>   H  8.93  8.4  11.03  #3
| 30>   C  9.58  10.47  10.79  #4
| 31>   H  8.93  10.68  9.99  #5
| 32>   H  9.1  10.82  11.72  #6
| 33>   C  10.96  11.17  10.61  #7
| 34>   H  11.34  10.84  9.62  #8
| 35>   H  11.69  10.88  11.36  #9
| 36>   C  10.96  12.71  10.55  #10
| 37>   H  10.32  12.97  11.37  #11
| 38>   H  10.56  13.1  9.6  #12
| 39>   O  12.22  13.35  10.79  #13
| 40>   H  12.81  13.09  10.1  #14
| 41>   O  10.66  8.7  12.15  #15
| 42>   H  11.58  8.54  11.97  #16
| 43>   O  13.45  12.87  8.4  #17
| 44>   H  12.65  12.96  7.93  #18
| 45>   H  14.04  13.51  7.98  #19
| 46>   O  7.39  10.9  13.87  #20
| 47>   H  7.09  10.1  13.34  #21
| 48>   H  8.36  10.9  13.77  #22
| 49>   O  9.23  6.59  13.5  #23
| 50>   H  8.53  6.2  12.92  #24
| 51>   H  9.88  7.02  12.89  #25
| 52>   O  7.57  5.52  11.67  #26
| 53>   H  7.36  6.15  10.93  #27
| 54>   H  7.24  4.71  11.27  #28
| 55>   O  15.02  10.74  9.75  #29
| 56>   H  14.82  11.38  9.06  #30
| 57>   H  15.39  9.95  9.36  #31
| 58>   O  7.05  8.26  12.8  #32
| 59>   H  6.5  7.58  12.52  #33
| 60>   H  7.72  7.91  13.31  #34
| 61>   O  12.77  15.84  10.04  #35
| 62>   H  12.51  14.97  10.33  #36
| 63>   H  13.73  15.79  9.98  #37
| 64>   O  10.43  15.73  8.65  #38
| 65>   H  9.82  15.31  9.26  #39
| 66>   H  11.31  15.8  9.03  #40
| 67>   O  9.17  10.82  7.57  #41
| 68>   H  9.63  11.69  7.58  #42
| 69>   H  9.01  10.51  6.65  #43
| 70>   O  6.95  9.52  9.05  #44
| 71>   H  7.58  10.21  8.81  #45
| 72>   H  6.29  9.91  9.64  #46
| 73>   O  6.93  9.77  16.43  #47
| 74>   H  7.27  8.88  16.49  #48
| 75>   H  7.09  9.98  15.48  #49
| 76>   O  6.28  12.82  12.25  #50
| 77>   H  5.44  13.07  12.65  #51
| 78>   H  6.72  12.3  12.98  #52
| 79>   O  6.1  6.72  9.16  #53
| 80>   H  5.15  6.7  9.17  #54
| 81>   H  6.37  7.63  9.28  #55
| 82>   O  10.49  4.48  10.97  #56
| 83>   H  10.97  5.06  11.59  #57
| 84>   H  9.74  5.1  10.79  #58
| 85>   O  10.47  8.4  8.15  #59
| 86>   H  10.03  9.28  8.14  #60
| 87>   H  9.79  7.66  8.36  #61
| 88>   O  6.31  3.39  10.48  #62
| 89>   H  6.05  2.56  10.91  #63
| 90>   H  5.45  3.76  10.24  #64
| 91>   O  10.78  4.48  14.96  #65
| 92>   H  10.34  3.66  15.16  #66
| 93>   H  10.07  5.04  14.53  #67
| 94>   O  8.78  6.31  8.83  #68
| 95>   H  7.83  6.52  8.84  #69
| 96>   H  8.77  5.4  8.68  #70
| 97>   O  13.98  8.31  13.05  #71
| 98>   H  14.36  9.26  12.94  #72
| 99>   H  14.81  7.95  13.41  #73
|100>   O  16.64  12.1  7.24  #74
|101>   H  17.03  11.76  6.41  #75
|102>   H  16.19  12.89  6.93  #76
|103>   O  6.95  3.07  13.6  #77
|104>   H  7.62  3.05  12.93  #78
|105>   H  7.32  3.62  14.26  #79
|106>   O  10.12  11.13  14.04  #80
|107>   H  10.71  11.91  14.07  #81
|108>   H  10.66  10.47  13.64  #82
|109>   O  14.62  10.94  12.58  #83
|110>   H  14.66  11.05  11.63  #84
|111>   H  13.91  11.61  12.76  #85
|112>   O  10.58  13.26  7.01  #86
|113>   H  10.59  14.14  7.27  #87
|114>   H  10.68  13.32  6.09  #88
|115>   O  12.82  7.04  8.99  #89
|116>   H  12.01  7.55  8.82  #90
|117>   H  12.57  6.16  8.7  #91
|118>   O  16.64  9.33  7.97  #92
|119>   H  16  9.04  7.28  #93
|120>   H  16.5  10.27  7.94  #94
|121>   O  12.46  6.46  11.82  #95
|122>   H  12.54  6.69  10.88  #96
|123>   H  12.96  7.14  12.3  #97
|124>   O  15.13  14.76  7.03  #98
|125>   H  14.79  14.72  6.09  #99
|126>   H  14.9  15.6  7.42  #100
|127>   O  16.9  13.05  9.91  #101
|128>   H  17.07  12.94  8.97  #102
|129>   H  16.72  12.15  10.3  #103
|130>   Q  0.6645  10.09$  7.27$  6.39$
|131>   Q  0.6645  9.18$  7.71$  5.14$
|132>   Q  -1.3290  9.67$  7.17$  5.65$
|133>   Q  0.6645  14.77$  10.52$  4.46$
|134>   Q  0.6645  13.34$  10.58$  4.25$
|135>   Q  -1.3290  14.03$  10.72$  4.7$
|136>   Q  0.6645  14.24$  19.82$  4.66$
|137>   Q  0.6645  13.36$  18.89$  5.48$
|138>   Q  -1.3290  14.05$  19.09$  5.07$
|139>   Q  0.6645  18.42$  17.96$  5.12$
|140>   Q  0.6645  18.93$  17.17$  3.93$
|141>   Q  -1.3290  18.53$  17.83$  4.28$
|142>   Q  0.6645  3.88$  5.51$  10.22$
|143>   Q  0.6645  3.19$  4.69$  9.04$
|144>   Q  -1.3290  3.79$  4.91$  9.63$
|145>   Q  0.6645  10.63$  4.48$  17.05$
|146>   Q  0.6645  11.86$  4.24$  17.95$
|147>   Q  -1.3290  11.12$  4.58$  17.74$
|148>   Q  0.6645  19.81$  8.21$  10.48$
|149>   Q  0.6645  20.3$  8.97$  11.82$
|150>   Q  -1.3290  20.27$  8.35$  11.21$
|151>   Q  0.6645  14.23$  4.06$  14.63$
|152>   Q  0.6645  13.25$  3.47$  13.63$
|153>   Q  -1.3290  13.8$  3.43$  14.28$
|154>   Q  0.6645  6.34$  4.56$  5.18$
|155>   Q  0.6645  5.68$  5.91$  4.83$
|156>   Q  -1.3290  5.79$  5.07$  4.77$
|157>   Q  0.6645  7.94$  13.36$  16.39$
|158>   Q  0.6645  7.44$  11.79$  16.56$
|159>   Q  -1.3290  7.59$  12.63$  16.75$
|160>   Q  0.6645  7.69$  19.37$  11.91$
|161>   Q  0.6645  7.86$  18.45$  10.66$
|162>   Q  -1.3290  7.51$  18.71$  11.4$
|163>   Q  0.6645  6.12$  9.22$  7.3$
|164>   Q  0.6645  5.16$  10.23$  6.43$
|165>   Q  -1.3290  5.45$  9.45$  6.78$
|166>   Q  0.6645  15.64$  3.23$  16.68$
|167>   Q  0.6645  16.5$  3.3$  15.36$
|168>   Q  -1.3290  16.3$  3.49$  16.16$
|169>   Q  0.6645  3.59$  8.79$  2.38$
|170>   Q  0.6645  3.17$  9.75$  3.4$
|171>   Q  -1.3290  3.46$  9.54$  2.69$
|172>   Q  0.6645  14.03$  -0.37$  7.6$
|173>   Q  0.6645  15.41$  0.4$  7.29$
|174>   Q  -1.3290  14.56$  0.25$  7.22$
|175>   Q  0.6645  4.44$  5.97$  17.57$
|176>   Q  0.6645  3.84$  6.5$  18.91$
|177>   Q  -1.3290  4.39$  6.48$  18.27$
|178>   Q  0.6645  17.99$  9.36$  10.79$
|179>   Q  0.6645  18.26$  9.97$  9.31$
|180>   Q  -1.3290  18.27$  9.94$  10.17$
|181>   Q  0.6645  15.57$  16.89$  14.49$
|182>   Q  0.6645  16.6$  17.6$  13.68$
|183>   Q  -1.3290  16.09$  17.51$  14.32$
|184>   Q  0.6645  14.95$  15.28$  11.28$
|185>   Q  0.6645  16.02$  14.62$  10.4$
|186>   Q  -1.3290  15.53$  15.25$  10.67$
|187>   Q  0.6645  13.05$  7.82$  18.48$
|188>   Q  0.6645  13.17$  7.06$  17.23$
|189>   Q  -1.3290  13.34$  7.19$  18.02$
|190>   Q  0.6645  16.33$  11.2$  13.78$
|191>   Q  0.6645  17.66$  11.29$  14.61$
|192>   Q  -1.3290  16.92$  10.96$  14.33$
|193>   Q  0.6645  7.59$  17.2$  6.43$
|194>   Q  0.6645  8.81$  17.19$  5.31$
|195>   Q  -1.3290  8.13$  17.51$  5.78$
|196>   Q  0.6645  8.57$  14.31$  1.32$
|197>   Q  0.6645  8.26$  14.3$  -0.07$
|198>   Q  -1.3290  8.79$  14.23$  0.54$
|199>   Q  0.6645  5.78$  16.3$  15.33$
|200>   Q  0.6645  5.36$  14.9$  14.7$
|201>   Q  -1.3290  5.44$  15.5$  15.33$
|202>   Q  0.6645  19.69$  18.26$  10.42$
|203>   Q  0.6645  19.87$  18.65$  11.88$
|204>   Q  -1.3290  19.71$  18.1$  11.24$
|205>   Q  0.6645  5.93$  12.15$  2.03$
|206>   Q  0.6645  5.21$  10.83$  2.17$
|207>   Q  -1.3290  5.79$  11.4$  2.41$
|208>   Q  0.6645  13.71$  16.82$  12.67$
|209>   Q  0.6645  13.62$  15.39$  12.95$
|210>   Q  -1.3290  14.05$  16.09$  12.8$
|211>   Q  0.6645  7.39$  9.06$  4.93$
|212>   Q  0.6645  8.61$  9.96$  4.34$
|213>   Q  -1.3290  8.19$  9.4$  4.89$
|214>   Q  0.6645  14.4$  6.8$  5$
|215>   Q  0.6645  13.75$  5.92$  3.82$
|216>   Q  -1.3290  14.31$  6.49$  4.21$
|217>   Q  0.6645  5.4$  18.29$  3.8$
|218>   Q  0.6645  6.71$  18.39$  4.68$
|219>   Q  -1.3290  5.84$  18.45$  4.48$
|220>   Q  0.6645  19.03$  5.52$  9.51$
|221>   Q  0.6645  20.53$  5.04$  9.42$
|222>   Q  -1.3290  19.67$  4.95$  9.37$
|223>   Q  0.6645  16.79$  0.19$  11.45$
|224>   Q  0.6645  15.39$  0.53$  11.64$
|225>   Q  -1.3290  15.97$  0.12$  11.28$
|226>   Q  0.6645  3.21$  14.73$  4.45$
|227>   Q  0.6645  3.81$  15.57$  5.59$
|228>   Q  -1.3290  3.2$  15.29$  5.1$
|229>   Q  0.6645  14.27$  3.6$  6.22$
|230>   Q  0.6645  15.17$  4.35$  7.03$
|231>   Q  -1.3290  14.94$  4.06$  6.31$
|232>   Q  0.6645  10.98$  12.15$  1.08$
|233>   Q  0.6645  10$  10.98$  0.61$
|234>   Q  -1.3290  10.47$  11.48$  1.15$
|235>   Q  0.6645  14.67$  18.13$  6.72$
|236>   Q  0.6645  14.92$  18.5$  8.16$
|237>   Q  -1.3290  15.01$  18.04$  7.48$
|238>   Q  0.6645  4.54$  19.25$  7.28$
|239>   Q  0.6645  5.41$  18.8$  6.26$
|240>   Q  -1.3290  5.17$  18.81$  7.04$
|241>   Q  0.6645  11.71$  13.96$  18.38$
|242>   Q  0.6645  12.99$  13.09$  18.36$
|243>   Q  -1.3290  12.33$  13.49$  18.01$
|244>   Q  0.6645  17.19$  18.64$  15.22$
|245>   Q  0.6645  18.6$  18.48$  15.53$
|246>   Q  -1.3290  17.94$  18.94$  15.38$
|247>   Q  0.6645  0.79$  3.91$  9.87$
|248>   Q  0.6645  1.06$  5.36$  10.42$
|249>   Q  -1.3290  0.87$  4.76$  9.85$
|250>   Q  0.6645  18.31$  12.9$  11.69$
|251>   Q  0.6645  18.86$  11.52$  11.21$
|252>   Q  -1.3290  18.82$  12.25$  11.71$
|253>   Q  0.6645  5.5$  7.86$  3.52$
|254>   Q  0.6645  5.3$  8.3$  5.01$
|255>   Q  -1.3290  5.54$  7.81$  4.36$
|256>   Q  0.6645  4.24$  10.36$  18.81$
|257>   Q  0.6645  4.88$  11.61$  19.41$
|258>   Q  -1.3290  4.46$  10.88$  19.43$
|259>   Q  0.6645  3.75$  8.67$  7.56$
|260>   Q  0.6645  2.62$  7.57$  7.56$
|261>   Q  -1.3290  3.15$  8.21$  7.91$
|262>   Q  0.6645  2.76$  9.05$  15.7$
|263>   Q  0.6645  2$  7.97$  14.93$
|264>   Q  -1.3290  2.34$  8.73$  15.09$
|265>   Q  0.6645  14.79$  13.62$  3.81$
|266>   Q  0.6645  14.25$  12.72$  4.98$
|267>   Q  -1.3290  14.43$  13.47$  4.56$
|268>   Q  0.6645  17.87$  17.62$  11.55$
|269>   Q  0.6645  16.6$  16.93$  11.52$
|270>   Q  -1.3290  17.05$  17.6$  11.68$
|271>   Q  0.6645  7.17$  15.7$  2.55$
|272>   Q  0.6645  6.9$  14.65$  3.65$
|273>   Q  -1.3290  7.18$  14.92$  2.88$
|274>   Q  0.6645  6.74$  21.51$  7.75$
|275>   Q  0.6645  7.84$  20.53$  7.92$
|276>   Q  -1.3290  7.17$  20.97$  8.18$
|277>   Q  0.6645  9.21$  1.78$  11.72$
|278>   Q  0.6645  10$  3.07$  11.8$
|279>   Q  -1.3290  9.7$  2.36$  12.08$
|280>   Q  0.6645  8.65$  20.18$  4.48$
|281>   Q  0.6645  8.52$  20.4$  2.99$
|282>   Q  -1.3290  8.36$  20.04$  3.71$
|283>   Q  0.6645  13.4$  13.92$  14.88$
|284>   Q  0.6645  14.8$  13.63$  14.03$
|285>   Q  -1.3290  13.94$  13.48$  14.33$
|286>   Q  0.6645  7.16$  21.12$  13.89$
|287>   Q  0.6645  8.08$  19.93$  14.45$
|288>   Q  -1.3290  7.53$  20.34$  13.91$
|289>   Q  0.6645  6.49$  15.15$  8.26$
|290>   Q  0.6645  5.8$  16.33$  7.67$
|291>   Q  -1.3290  6.37$  15.72$  7.67$
|292>   Q  0.6645  12.18$  20.14$  3.4$
|293>   Q  0.6645  10.82$  20.6$  4.04$
|294>   Q  -1.3290  11.45$  20.05$  3.82$
|295>   Q  0.6645  9.37$  5.02$  19.54$
|296>   Q  0.6645  7.93$  4.63$  19.94$
|297>   Q  -1.3290  8.74$  4.8$  20.08$
|298>   Q  0.6645  10.07$  10.47$  15.99$
|299>   Q  0.6645  10.05$  10.51$  17.59$
|300>   Q  -1.3290  10.23$  10.19$  16.79$
|301>   Q  0.6645  11.47$  13.43$  16.13$
|302>   Q  0.6645  10.39$  14.37$  15.53$
|303>   Q  -1.3290  11.02$  13.79$  15.52$
|304>   Q  0.6645  2.83$  9.31$  13.4$
|305>   Q  0.6645  2.27$  9.74$  12.04$
|306>   Q  -1.3290  2.87$  9.45$  12.56$
|307>   Q  0.6645  0.45$  8.66$  9.96$
|308>   Q  0.6645  1.91$  8.99$  9.34$
|309>   Q  -1.3290  1.26$  9.02$  9.95$
|310>   Q  0.6645  11.28$  14.74$  13.65$
|311>   Q  0.6645  11.17$  16.27$  13.43$
|312>   Q  -1.3290  11.11$  15.45$  13.21$
|313>   Q  0.6645  11.57$  18.2$  12.95$
|314>   Q  0.6645  11.19$  18.48$  14.44$
|315>   Q  -1.3290  11.65$  18.21$  13.81$
|316>   Q  0.6645  16.73$  10.41$  3.19$
|317>   Q  0.6645  16.45$  9.15$  4.04$
|318>   Q  -1.3290  16.23$  9.81$  3.54$
|319>   Q  0.6645  9.39$  17.56$  8.76$
|320>   Q  0.6645  10.04$  18.47$  9.87$
|321>   Q  -1.3290  9.4$  18.19$  9.37$
|322>   Q  0.6645  18.87$  13.86$  9.69$
|323>   Q  0.6645  19.91$  13.25$  8.83$
|324>   Q  -1.3290  19.51$  13.9$  9.16$
|325>   Q  0.6645  4.61$  3.74$  16.69$
|326>   Q  0.6645  4.02$  4.41$  15.43$
|327>   Q  -1.3290  4.08$  4.24$  16.26$
|328>   Q  0.6645  12.39$  10.6$  16.42$
|329>   Q  0.6645  13.7$  11.36$  15.77$
|330>   Q  -1.3290  13.22$  10.77$  16.19$
|331>   Q  0.6645  9.06$  21.17$  11.4$
|332>   Q  0.6645  8.19$  21.37$  10.16$
|333>   Q  -1.3290  8.46$  21.57$  10.95$
|334>   Q  0.6645  5.3$  4.21$  13.65$
|335>   Q  0.6645  3.8$  4.12$  13.36$
|336>   Q  -1.3290  4.5$  4.51$  13.58$
|337>   Q  0.6645  16.04$  15.3$  3.55$
|338>   Q  0.6645  16.64$  16.72$  3.86$
|339>   Q  -1.3290  16$  16.12$  3.75$
|340>   Q  0.6645  19.06$  8.31$  16.32$
|341>   Q  0.6645  19.38$  8.04$  14.94$
|342>   Q  -1.3290  18.96$  7.95$  15.64$
|343>   Q  0.6645  11.52$  20.73$  12.49$
|344>   Q  0.6645  10.97$  22.12$  12.45$
|345>   Q  -1.3290  10.96$  21.31$  12.64$
|346>   Q  0.6645  15.71$  16.03$  18.86$
|347>   Q  0.6645  15.25$  14.61$  18.99$
|348>   Q  -1.3290  15.17$  15.4$  18.78$
|349>   Q  0.6645  4.52$  10.36$  11.69$
|350>   Q  0.6645  5.47$  11.55$  11.61$
|351>   Q  -1.3290  5.07$  10.87$  11.29$
|352>   Q  0.6645  11.47$  1.86$  16.28$
|353>   Q  0.6645  12.8$  2.38$  17.04$
|354>   Q  -1.3290  12.06$  1.92$  16.88$
|355>   Q  0.6645  12.47$  19.4$  8.17$
|356>   Q  0.6645  12.26$  20.73$  9.01$
|357>   Q  -1.3290  12.69$  20.12$  8.59$
|358>   Q  0.6645  0.45$  7.29$  11.58$
|359>   Q  0.6645  1.85$  6.86$  11.64$
|360>   Q  -1.3290  1.05$  6.79$  11.81$
|361>   Q  0.6645  11.15$  7.83$  3.24$
|362>   Q  0.6645  10.52$  6.82$  4.07$
|363>   Q  -1.3290  10.89$  7.08$  3.39$
|364>   Q  0.6645  11.95$  8.92$  20.41$
|365>   Q  0.6645  13.16$  9.85$  20.81$
|366>   Q  -1.3290  12.76$  9.22$  20.4$
|367>   Q  0.6645  1.86$  9.34$  5.61$
|368>   Q  0.6645  1.26$  10.36$  4.81$
|369>   Q  -1.3290  1.88$  10.02$  5.2$
|370>   Q  0.6645  14.7$  19.2$  14.78$
|371>   Q  0.6645  13.27$  19.33$  14.96$
|372>   Q  -1.3290  14.03$  19.64$  14.88$
|373>   Q  0.6645  12.85$  15.98$  16.15$
|374>   Q  0.6645  13.98$  15.06$  16.67$
|375>   Q  -1.3290  13.63$  15.65$  16.15$
|376>   Q  0.6645  18.4$  10.39$  4.84$
|377>   Q  0.6645  18.49$  9.72$  6.24$
|378>   Q  -1.3290  18.34$  9.76$  5.39$
|379>   Q  0.6645  9.32$  15.4$  12.93$
|380>   Q  0.6645  8.24$  16.46$  12.62$
|381>   Q  -1.3290  8.56$  15.77$  13.01$
|382>   Q  0.6645  14.15$  3.96$  18.73$
|383>   Q  0.6645  13.97$  4.79$  17.49$
|384>   Q  -1.3290  13.89$  4.1$  17.96$
|385>   Q  0.6645  16.17$  6.77$  3.6$
|386>   Q  0.6645  17.47$  6.88$  2.74$
|387>   Q  -1.3290  17.01$  6.82$  3.46$
|388>   Q  0.6645  5.99$  18.92$  14.4$
|389>   Q  0.6645  5.23$  18.9$  15.73$
|390>   Q  -1.3290  5.62$  18.55$  15.06$
|391>   Q  0.6645  15.25$  12.31$  19.39$
|392>   Q  0.6645  14.06$  12.26$  20.41$
|393>   Q  -1.3290  14.53$  12.57$  19.76$
|394>   Q  0.6645  17.77$  1.71$  14.43$
|395>   Q  0.6645  16.26$  1.27$  14.51$
|396>   Q  -1.3290  16.94$  1.67$  14.2$
|397>   Q  0.6645  10.29$  15.21$  19.67$
|398>   Q  0.6645  9.89$  14.05$  20.5$
|399>   Q  -1.3290  10.38$  14.44$  19.96$
|400>   Q  0.6645  2.53$  11.69$  13.25$
|401>   Q  0.6645  3.1$  13.09$  13.44$
|402>   Q  -1.3290  2.89$  12.34$  13.68$
|403>   Q  0.6645  15.89$  20.28$  10.22$
|404>   Q  0.6645  16.26$  18.82$  10.27$
|405>   Q  -1.3290  15.94$  19.47$  9.9$
|406>   Q  0.6645  12.38$  16.52$  19.75$
|407>   Q  0.6645  13.23$  16.19$  18.47$
|408>   Q  -1.3290  12.55$  16.52$  18.93$
|409>   Q  0.6645  14.58$  3.95$  11.49$
|410>   Q  0.6645  13.22$  4.8$  11.51$
|411>   Q  -1.3290  13.72$  4.1$  11.61$
|412>   Q  0.6645  11.53$  19.05$  6.01$
|413>   Q  0.6645  11.96$  17.66$  6.36$
|414>   Q  -1.3290  11.78$  18.46$  6.53$
|415>   Q  0.6645  15.29$  7.32$  18.15$
|416>   Q  0.6645  16.24$  8.45$  18.04$
|417>   Q  -1.3290  16.01$  7.7$  18.25$
|418>   Q  0.6645  4.52$  8.19$  17.51$
|419>   Q  0.6645  4.87$  9.11$  16.47$
|420>   Q  -1.3290  4.36$  8.82$  17.03$
|421>   Q  0.6645  5.77$  3.89$  8.21$
|422>   Q  0.6645  6.07$  2.72$  7.19$
|423>   Q  -1.3290  6.03$  3.51$  7.47$
|424>   Q  0.6645  19.3$  11.94$  13.85$
|425>   Q  0.6645  20.28$  10.96$  14.31$
|426>   Q  -1.3290  19.65$  11.52$  14.44$
|427>   Q  0.6645  14.77$  1.73$  9.25$
|428>   Q  0.6645  13.99$  2.64$  10.27$
|429>   Q  -1.3290  14.07$  2.04$  9.65$
|430>   Q  0.6645  4.11$  6.11$  12.2$
|431>   Q  0.6645  3.61$  7.57$  11.94$
|432>   Q  -1.3290  3.95$  6.82$  11.72$
|433>   Q  0.6645  9.99$  19.9$  7.37$
|434>   Q  0.6645  8.95$  19.25$  6.5$
|435>   Q  -1.3290  9.36$  19.89$  6.84$
|436>   Q  0.6645  9.71$  18.21$  17.74$
|437>   Q  0.6645  10.89$  18.91$  18.4$
|438>   Q  -1.3290  10.06$  18.72$  18.28$
|439>   Q  0.6645  10.03$  1.75$  14.26$
|440>   Q  0.6645  9.42$  1.57$  15.68$
|441>   Q  -1.3290  10.02$  1.67$  15.09$
|442>   Q  0.6645  16.84$  11.66$  17.83$
|443>   Q  0.6645  16.84$  13.26$  17.65$
|444>   Q  -1.3290  17.02$  12.48$  18$
|445>   Q  0.6645  8.06$  15.6$  16.29$
|446>   Q  0.6645  8.28$  15.39$  14.78$
|447>   Q  -1.3290  8.45$  15.29$  15.61$
|448>   Q  0.6645  3.69$  11.19$  5.14$
|449>   Q  0.6645  4.89$  11.37$  4.28$
|450>   Q  -1.3290  4.48$  11.37$  5.03$
|451>   Q  0.6645  11.99$  13.42$  2.28$
|452>   Q  0.6645  12.96$  13.96$  1.21$
|453>   Q  -1.3290  12.53$  13.35$  1.67$
|454>   Q  0.6645  2.47$  11.53$  17.15$
|455>   Q  0.6645  2.65$  12.11$  15.7$
|456>   Q  -1.3290  2.3$  12.07$  16.49$
|457>   Q  0.6645  18.1$  15.69$  6.72$
|458>   Q  0.6645  18.94$  15.05$  7.77$
|459>   Q  -1.3290  18.65$  15.13$  6.98$
|460>   Q  0.6645  7.61$  17.14$  17.89$
|461>   Q  0.6645  6.84$  17.87$  16.73$
|462>   Q  -1.3290  7.5$  17.6$  17.16$
|463>   Q  0.6645  10.11$  13.46$  3.9$
|464>   Q  0.6645  10.77$  14.89$  3.95$
|465>   Q  -1.3290  10.76$  14.01$  4.07$
|466>   Q  0.6645  19.26$  5.21$  12.43$
|467>   Q  0.6645  19.62$  6.72$  12.46$
|468>   Q  -1.3290  19.45$  5.95$  12.78$
|469>   Q  0.6645  16.3$  2.57$  12.05$
|470>   Q  0.6645  16.73$  3.01$  10.62$
|471>   Q  -1.3290  16.3$  3.06$  11.35$
|472>   Q  0.6645  10.05$  16.59$  16.21$
|473>   Q  0.6645  11.07$  16.74$  17.35$
|474>   Q  -1.3290  10.79$  16.81$  16.56$
|475>   Q  0.6645  17.24$  7.42$  13.84$
|476>   Q  0.6645  17.07$  8.9$  13.53$
|477>   Q  -1.3290  17.21$  8.09$  13.35$
|478>   Q  0.6645  12.27$  0.89$  10.12$
|479>   Q  0.6645  10.72$  1.02$  9.85$
|480>   Q  -1.3290  11.49$  0.64$  10$
|481>   Q  0.6645  1.5$  3.12$  13.48$
|482>   Q  0.6645  2.46$  2.6$  14.56$
|483>   Q  -1.3290  2.24$  2.84$  13.79$
|484>   Q  0.6645  9.46$  16.93$  3.05$
|485>   Q  0.6645  10.52$  17.4$  4.05$
|486>   Q  -1.3290  9.94$  16.89$  3.74$
|487>   Q  0.6645  16.48$  14.58$  14.8$
|488>   Q  0.6645  16.66$  14.85$  13.3$
|489>   Q  -1.3290  16.48$  14.39$  13.97$
|490>   Q  0.6645  6.15$  13.04$  18.03$
|491>   Q  0.6645  4.71$  13.65$  18.37$
|492>   Q  -1.3290  5.47$  13.31$  18.52$
|493>   Q  0.6645  14.27$  7.98$  1.06$
|494>   Q  0.6645  13.52$  7.42$  2.41$
|495>   Q  -1.3290  13.61$  7.68$  1.57$
|496>   Q  0.6645  17.24$  6.85$  9.91$
|497>   Q  0.6645  17.93$  7.46$  8.74$
|498>   Q  -1.3290  17.87$  6.98$  9.41$
|499>   Q  0.6645  6.57$  0.61$  15.56$
|500>   Q  0.6645  6.44$  1.54$  14.31$
|501>   Q  -1.3290  6.19$  0.96$  14.88$
|502>   Q  0.6645  14.16$  1.31$  14.83$
|503>   Q  0.6645  14.49$  -0.24$  15.13$
|504>   Q  -1.3290  14.6$  0.63$  15.18$
|505>   Q  0.6645  10.81$  1.11$  7.33$
|506>   Q  0.6645  9.44$  0.46$  7.17$
|507>   Q  -1.3290  9.97$  1.04$  7.46$
|508>   Q  0.6645  20.32$  13.93$  11.92$
|509>   Q  0.6645  21.12$  14.28$  10.83$
|510>   Q  -1.3290  21.03$  14.12$  11.6$
|511>   Q  0.6645  4.6$  17.04$  10.4$
|512>   Q  0.6645  5.74$  17.65$  11.28$
|513>   Q  -1.3290  5.15$  17.05$  11.06$
|514>   Q  0.6645  1.33$  13.97$  8.39$
|515>   Q  0.6645  2.03$  13.55$  9.79$
|516>   Q  -1.3290  1.39$  13.91$  9.26$
|517>   Q  0.6645  20.41$  9.73$  8.19$
|518>   Q  0.6645  20.4$  8.29$  7.72$
|519>   Q  -1.3290  20.11$  8.96$  8.14$
|520>   Q  0.6645  3.19$  2.69$  7.47$
|521>   Q  0.6645  2.4$  1.95$  8.56$
|522>   Q  -1.3290  2.98$  2.05$  7.96$
|523>   Q  0.6645  17.36$  21.09$  6.9$
|524>   Q  0.6645  16.65$  20.46$  8.06$
|525>   Q  -1.3290  17.13$  21.05$  7.69$
|526>   Q  0.6645  10.33$  8.31$  17.08$
|527>   Q  0.6645  10.74$  6.83$  17.36$
|528>   Q  -1.3290  10.22$  7.49$  17.36$
|529>   Q  0.6645  11.87$  17.26$  10.69$
|530>   Q  0.6645  12.25$  18.7$  10.67$
|531>   Q  -1.3290  11.77$  18.07$  10.89$
|532>   Q  0.6645  6.53$  0.21$  11.59$
|533>   Q  0.6645  5.15$  0.11$  10.83$
|534>   Q  -1.3290  5.75$  0.47$  11.32$
|535>   Q  0.6645  8.49$  3.87$  4$
|536>   Q  0.6645  9.06$  4.41$  2.62$
|537>   Q  -1.3290  8.69$  3.81$  3.19$
|538>   Q  0.6645  10.73$  7.49$  20.76$
|539>   Q  0.6645  10.26$  7.91$  19.23$
|540>   Q  -1.3290  10.36$  7.99$  20.13$
|541>   Q  0.6645  5.62$  0.58$  6.03$
|542>   Q  0.6645  4.97$  1.25$  7.28$
|543>   Q  -1.3290  5.62$  1$  6.78$
|544>   Q  0.6645  17.77$  5.43$  13.55$
|545>   Q  0.6645  16.66$  4.78$  12.68$
|546>   Q  -1.3290  16.97$  5.19$  13.35$
|547>   Q  0.6645  16.41$  7.34$  11.53$
|548>   Q  0.6645  14.91$  7.38$  11.23$
|549>   Q  -1.3290  15.7$  7.21$  11.04$
|550>   Q  0.6645  14.53$  10.8$  0.41$
|551>   Q  0.6645  13.3$  11.6$  0.9$
|552>   Q  -1.3290  13.75$  11.11$  0.33$
|553>   Q  0.6645  7.24$  5.35$  15.99$
|554>   Q  0.6645  7.16$  4.15$  16.86$
|555>   Q  -1.3290  7.38$  4.56$  16.17$
|556>   Q  0.6645  21.02$  11.72$  7.52$
|557>   Q  0.6645  22.06$  11.95$  8.61$
|558>   Q  -1.3290  21.41$  11.56$  8.27$
|559>   Q  0.6645  11.62$  4.35$  7.14$
|560>   Q  0.6645  10.28$  4.32$  6.24$
|561>   Q  -1.3290  11.12$  4.41$  6.42$
|562>   Q  0.6645  7.09$  14.23$  10.88$
|563>   Q  0.6645  6.76$  15.65$  10.38$
|564>   Q  -1.3290  7.04$  14.86$  10.3$
|565>   Q  0.6645  12.67$  3.54$  9.01$
|566>   Q  0.6645  11.46$  4.42$  9.44$
|567>   Q  -1.3290  12.15$  4.21$  8.96$
|568>   Q  0.6645  17.5$  1.29$  8.94$
|569>   Q  0.6645  17.31$  2.61$  8.15$
|570>   Q  -1.3290  17.21$  2.06$  8.78$
|571>   Q  0.6645  4.36$  17.57$  8.18$
|572>   Q  0.6645  3.05$  17.04$  8.7$
|573>   Q  -1.3290  3.88$  17.15$  8.71$
|574>   Q  0.6645  9.07$  9.42$  20.75$
|575>   Q  0.6645  8.38$  10.82$  20.75$
|576>   Q  -1.3290  8.61$  10.1$  21.12$
|577>   Q  0.6645  7.87$  4.22$  6.93$
|578>   Q  0.6645  8.45$  5.6$  6.27$
|579>   Q  -1.3290  8.3$  4.73$  6.35$
|580>   Q  0.6645  5.73$  13.36$  4.94$
|581>   Q  0.6645  6.1$  14.65$  5.81$
|582>   Q  -1.3290  5.8$  14.19$  5.17$
|583>   Q  0.6645  4.5$  13.6$  9.5$
|584>   Q  0.6645  4.13$  12.14$  10.04$
|585>   Q  -1.3290  3.99$  12.9$  9.74$
|586>   Q  0.6645  4.14$  15.17$  16.74$
|587>   Q  0.6645  3$  14.09$  16.99$
|588>   Q  -1.3290  3.53$  14.73$  17.19$
|589>   Q  0.6645  10.55$  19.98$  16.01$
|590>   Q  0.6645  10.07$  20.61$  14.63$
|591>   Q  -1.3290  10.04$  20.09$  15.32$
|592>   Q  0.6645  3.94$  4.68$  5.39$
|593>   Q  0.6645  2.59$  3.93$  5.5$
|594>   Q  -1.3290  3.28$  4.35$  5.8$
|595>   Q  0.6645  9.97$  12.31$  19.3$
|596>   Q  0.6645  8.66$  12.08$  18.4$
|597>   Q  -1.3290  9.33$  11.87$  18.9$
|598>   Q  0.6645  6.88$  7$  17.99$
|599>   Q  0.6645  8.21$  7.26$  17.35$
|600>   Q  -1.3290  7.4$  7.11$  17.36$
|601>   Q  0.6645  14.26$  20.02$  12.32$
|602>   Q  0.6645  14.01$  19.89$  10.88$
|603>   Q  -1.3290  13.78$  19.94$  11.66$
|604>   Q  0.6645  17.98$  4.58$  16.29$
|605>   Q  0.6645  18.71$  5.86$  16.1$
|606>   Q  -1.3290  18.64$  5.06$  16.31$
|607>   Q  0.6645  17.71$  15.55$  16.58$
|608>   Q  0.6645  16.21$  16.05$  16.44$
|609>   Q  -1.3290  16.87$  15.49$  16.39$
|610>   Q  0.6645  17.7$  12.46$  3.22$
|611>   Q  0.6645  18.92$  11.65$  2.71$
|612>   Q  -1.3290  18.27$  11.81$  3.23$
|613>   Q  0.6645  12.99$  7.32$  14.82$
|614>   Q  0.6645  12.26$  5.95$  15.06$
|615>   Q  -1.3290  12.68$  6.65$  15.28$
|616>   Q  0.6645  11.95$  4.35$  4.59$
|617>   Q  0.6645  12.14$  4.94$  3.2$
|618>   Q  -1.3290  12.28$  4.42$  3.82$
|619>   Q  0.6645  0.68$  6.37$  6.77$
|620>   Q  0.6645  2.21$  5.75$  6.46$
|621>   Q  -1.3290  1.54$  6.34$  6.5$
|622>   Q  0.6645  1$  10.92$  10.71$
|623>   Q  0.6645  0.35$  12.1$  11.42$
|624>   Q  -1.3290  0.78$  11.41$  11.39$
|625>   Q  0.6645  13.04$  15.5$  5.2$
|626>   Q  0.6645  13.93$  16.68$  5.04$
|627>   Q  -1.3290  13.28$  16.26$  5.37$
|628>   Q  0.6645  5.28$  20.09$  9.09$
|629>   Q  0.6645  5.71$  19.46$  10.45$
|630>   Q  -1.3290  5.17$  19.84$  9.9$
|631>   Q  0.6645  16.43$  10.2$  16.43$
|632>   Q  0.6645  15.12$  10.15$  17.32$
|633>   Q  -1.3290  15.97$  10.23$  17.16$
|634>   Q  0.6645  4.74$  15.55$  12.26$
|635>   Q  0.6645  3.42$  15.17$  12.88$
|636>   Q  -1.3290  4.22$  15.01$  12.64$
|637>   Q  0.6645  13.82$  8.98$  6.4$
|638>   Q  0.6645  13.88$  7.86$  7.4$
|639>   Q  -1.3290  14.15$  8.28$  6.75$
|640>   Q  0.6645  18.57$  14.6$  13.62$
|641>   Q  0.6645  19.23$  15.87$  13.02$
|642>   Q  -1.3290  18.71$  15.18$  13.04$
|643>   Q  0.6645  11.66$  10.65$  2.57$
|644>   Q  0.6645  12.37$  9.38$  2.05$
|645>   Q  -1.3290  12.05$  9.88$  2.64$
|646>   Q  0.6645  9.13$  2.46$  8.43$
|647>   Q  0.6645  7.77$  2.97$  9.15$
|648>   Q  -1.3290  8.58$  3.01$  8.84$
|649>   Q  0.6645  16.89$  17.98$  7.23$
|650>   Q  0.6645  18.39$  18.03$  7.57$
|651>   Q  -1.3290  17.71$  17.9$  7.05$
|652>   Q  0.6645  9.08$  11.76$  2.74$
|653>   Q  0.6645  7.75$  11.53$  3.36$
|654>   Q  -1.3290  8.56$  11.7$  3.36$
|655>   Q  0.6645  19.87$  12.17$  5.35$
|656>   Q  0.6645  19.27$  13.06$  6.4$
|657>   Q  -1.3290  19.67$  12.37$  6.13$
|658> *
|659> 
|660>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.820000    8.970000   10.980000
  H     10.320000    8.660000   10.090000
  H      8.930000    8.400000   11.030000
  C      9.580000   10.470000   10.790000
  H      8.930000   10.680000    9.990000
  H      9.100000   10.820000   11.720000
  C     10.960000   11.170000   10.610000
  H     11.340000   10.840000    9.620000
  H     11.690000   10.880000   11.360000
  C     10.960000   12.710000   10.550000
  H     10.320000   12.970000   11.370000
  H     10.560000   13.100000    9.600000
  O     12.220000   13.350000   10.790000
  H     12.810000   13.090000   10.100000
  O     10.660000    8.700000   12.150000
  H     11.580000    8.540000   11.970000
  O     13.450000   12.870000    8.400000
  H     12.650000   12.960000    7.930000
  H     14.040000   13.510000    7.980000
  O      7.390000   10.900000   13.870000
  H      7.090000   10.100000   13.340000
  H      8.360000   10.900000   13.770000
  O      9.230000    6.590000   13.500000
  H      8.530000    6.200000   12.920000
  H      9.880000    7.020000   12.890000
  O      7.570000    5.520000   11.670000
  H      7.360000    6.150000   10.930000
  H      7.240000    4.710000   11.270000
  O     15.020000   10.740000    9.750000
  H     14.820000   11.380000    9.060000
  H     15.390000    9.950000    9.360000
  O      7.050000    8.260000   12.800000
  H      6.500000    7.580000   12.520000
  H      7.720000    7.910000   13.310000
  O     12.770000   15.840000   10.040000
  H     12.510000   14.970000   10.330000
  H     13.730000   15.790000    9.980000
  O     10.430000   15.730000    8.650000
  H      9.820000   15.310000    9.260000
  H     11.310000   15.800000    9.030000
  O      9.170000   10.820000    7.570000
  H      9.630000   11.690000    7.580000
  H      9.010000   10.510000    6.650000
  O      6.950000    9.520000    9.050000
  H      7.580000   10.210000    8.810000
  H      6.290000    9.910000    9.640000
  O      6.930000    9.770000   16.430000
  H      7.270000    8.880000   16.490000
  H      7.090000    9.980000   15.480000
  O      6.280000   12.820000   12.250000
  H      5.440000   13.070000   12.650000
  H      6.720000   12.300000   12.980000
  O      6.100000    6.720000    9.160000
  H      5.150000    6.700000    9.170000
  H      6.370000    7.630000    9.280000
  O     10.490000    4.480000   10.970000
  H     10.970000    5.060000   11.590000
  H      9.740000    5.100000   10.790000
  O     10.470000    8.400000    8.150000
  H     10.030000    9.280000    8.140000
  H      9.790000    7.660000    8.360000
  O      6.310000    3.390000   10.480000
  H      6.050000    2.560000   10.910000
  H      5.450000    3.760000   10.240000
  O     10.780000    4.480000   14.960000
  H     10.340000    3.660000   15.160000
  H     10.070000    5.040000   14.530000
  O      8.780000    6.310000    8.830000
  H      7.830000    6.520000    8.840000
  H      8.770000    5.400000    8.680000
  O     13.980000    8.310000   13.050000
  H     14.360000    9.260000   12.940000
  H     14.810000    7.950000   13.410000
  O     16.640000   12.100000    7.240000
  H     17.030000   11.760000    6.410000
  H     16.190000   12.890000    6.930000
  O      6.950000    3.070000   13.600000
  H      7.620000    3.050000   12.930000
  H      7.320000    3.620000   14.260000
  O     10.120000   11.130000   14.040000
  H     10.710000   11.910000   14.070000
  H     10.660000   10.470000   13.640000
  O     14.620000   10.940000   12.580000
  H     14.660000   11.050000   11.630000
  H     13.910000   11.610000   12.760000
  O     10.580000   13.260000    7.010000
  H     10.590000   14.140000    7.270000
  H     10.680000   13.320000    6.090000
  O     12.820000    7.040000    8.990000
  H     12.010000    7.550000    8.820000
  H     12.570000    6.160000    8.700000
  O     16.640000    9.330000    7.970000
  H     16.000000    9.040000    7.280000
  H     16.500000   10.270000    7.940000
  O     12.460000    6.460000   11.820000
  H     12.540000    6.690000   10.880000
  H     12.960000    7.140000   12.300000
  O     15.130000   14.760000    7.030000
  H     14.790000   14.720000    6.090000
  H     14.900000   15.600000    7.420000
  O     16.900000   13.050000    9.910000
  H     17.070000   12.940000    8.970000
  H     16.720000   12.150000   10.300000
  Q     10.090000    7.270000    6.390000
  Q      9.180000    7.710000    5.140000
  Q      9.670000    7.170000    5.650000
  Q     14.770000   10.520000    4.460000
  Q     13.340000   10.580000    4.250000
  Q     14.030000   10.720000    4.700000
  Q     14.240000   19.820000    4.660000
  Q     13.360000   18.890000    5.480000
  Q     14.050000   19.090000    5.070000
  Q     18.420000   17.960000    5.120000
  Q     18.930000   17.170000    3.930000
  Q     18.530000   17.830000    4.280000
  Q      3.880000    5.510000   10.220000
  Q      3.190000    4.690000    9.040000
  Q      3.790000    4.910000    9.630000
  Q     10.630000    4.480000   17.050000
  Q     11.860000    4.240000   17.950000
  Q     11.120000    4.580000   17.740000
  Q     19.810000    8.210000   10.480000
  Q     20.300000    8.970000   11.820000
  Q     20.270000    8.350000   11.210000
  Q     14.230000    4.060000   14.630000
  Q     13.250000    3.470000   13.630000
  Q     13.800000    3.430000   14.280000
  Q      6.340000    4.560000    5.180000
  Q      5.680000    5.910000    4.830000
  Q      5.790000    5.070000    4.770000
  Q      7.940000   13.360000   16.390000
  Q      7.440000   11.790000   16.560000
  Q      7.590000   12.630000   16.750000
  Q      7.690000   19.370000   11.910000
  Q      7.860000   18.450000   10.660000
  Q      7.510000   18.710000   11.400000
  Q      6.120000    9.220000    7.300000
  Q      5.160000   10.230000    6.430000
  Q      5.450000    9.450000    6.780000
  Q     15.640000    3.230000   16.680000
  Q     16.500000    3.300000   15.360000
  Q     16.300000    3.490000   16.160000
  Q      3.590000    8.790000    2.380000
  Q      3.170000    9.750000    3.400000
  Q      3.460000    9.540000    2.690000
  Q     14.030000   -0.370000    7.600000
  Q     15.410000    0.400000    7.290000
  Q     14.560000    0.250000    7.220000
  Q      4.440000    5.970000   17.570000
  Q      3.840000    6.500000   18.910000
  Q      4.390000    6.480000   18.270000
  Q     17.990000    9.360000   10.790000
  Q     18.260000    9.970000    9.310000
  Q     18.270000    9.940000   10.170000
  Q     15.570000   16.890000   14.490000
  Q     16.600000   17.600000   13.680000
  Q     16.090000   17.510000   14.320000
  Q     14.950000   15.280000   11.280000
  Q     16.020000   14.620000   10.400000
  Q     15.530000   15.250000   10.670000
  Q     13.050000    7.820000   18.480000
  Q     13.170000    7.060000   17.230000
  Q     13.340000    7.190000   18.020000
  Q     16.330000   11.200000   13.780000
  Q     17.660000   11.290000   14.610000
  Q     16.920000   10.960000   14.330000
  Q      7.590000   17.200000    6.430000
  Q      8.810000   17.190000    5.310000
  Q      8.130000   17.510000    5.780000
  Q      8.570000   14.310000    1.320000
  Q      8.260000   14.300000   -0.070000
  Q      8.790000   14.230000    0.540000
  Q      5.780000   16.300000   15.330000
  Q      5.360000   14.900000   14.700000
  Q      5.440000   15.500000   15.330000
  Q     19.690000   18.260000   10.420000
  Q     19.870000   18.650000   11.880000
  Q     19.710000   18.100000   11.240000
  Q      5.930000   12.150000    2.030000
  Q      5.210000   10.830000    2.170000
  Q      5.790000   11.400000    2.410000
  Q     13.710000   16.820000   12.670000
  Q     13.620000   15.390000   12.950000
  Q     14.050000   16.090000   12.800000
  Q      7.390000    9.060000    4.930000
  Q      8.610000    9.960000    4.340000
  Q      8.190000    9.400000    4.890000
  Q     14.400000    6.800000    5.000000
  Q     13.750000    5.920000    3.820000
  Q     14.310000    6.490000    4.210000
  Q      5.400000   18.290000    3.800000
  Q      6.710000   18.390000    4.680000
  Q      5.840000   18.450000    4.480000
  Q     19.030000    5.520000    9.510000
  Q     20.530000    5.040000    9.420000
  Q     19.670000    4.950000    9.370000
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  Q      3.210000   14.730000    4.450000
  Q      3.810000   15.570000    5.590000
  Q      3.200000   15.290000    5.100000
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  Q     10.000000   10.980000    0.610000
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  Q     14.670000   18.130000    6.720000
  Q     14.920000   18.500000    8.160000
  Q     15.010000   18.040000    7.480000
  Q      4.540000   19.250000    7.280000
  Q      5.410000   18.800000    6.260000
  Q      5.170000   18.810000    7.040000
  Q     11.710000   13.960000   18.380000
  Q     12.990000   13.090000   18.360000
  Q     12.330000   13.490000   18.010000
  Q     17.190000   18.640000   15.220000
  Q     18.600000   18.480000   15.530000
  Q     17.940000   18.940000   15.380000
  Q      0.790000    3.910000    9.870000
  Q      1.060000    5.360000   10.420000
  Q      0.870000    4.760000    9.850000
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  Q     18.860000   11.520000   11.210000
  Q     18.820000   12.250000   11.710000
  Q      5.500000    7.860000    3.520000
  Q      5.300000    8.300000    5.010000
  Q      5.540000    7.810000    4.360000
  Q      4.240000   10.360000   18.810000
  Q      4.880000   11.610000   19.410000
  Q      4.460000   10.880000   19.430000
  Q      3.750000    8.670000    7.560000
  Q      2.620000    7.570000    7.560000
  Q      3.150000    8.210000    7.910000
  Q      2.760000    9.050000   15.700000
  Q      2.000000    7.970000   14.930000
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  Q     14.250000   12.720000    4.980000
  Q     14.430000   13.470000    4.560000
  Q     17.870000   17.620000   11.550000
  Q     16.600000   16.930000   11.520000
  Q     17.050000   17.600000   11.680000
  Q      7.170000   15.700000    2.550000
  Q      6.900000   14.650000    3.650000
  Q      7.180000   14.920000    2.880000
  Q      6.740000   21.510000    7.750000
  Q      7.840000   20.530000    7.920000
  Q      7.170000   20.970000    8.180000
  Q      9.210000    1.780000   11.720000
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  Q      8.650000   20.180000    4.480000
  Q      8.520000   20.400000    2.990000
  Q      8.360000   20.040000    3.710000
  Q     13.400000   13.920000   14.880000
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  Q      7.160000   21.120000   13.890000
  Q      8.080000   19.930000   14.450000
  Q      7.530000   20.340000   13.910000
  Q      6.490000   15.150000    8.260000
  Q      5.800000   16.330000    7.670000
  Q      6.370000   15.720000    7.670000
  Q     12.180000   20.140000    3.400000
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  Q     11.450000   20.050000    3.820000
  Q      9.370000    5.020000   19.540000
  Q      7.930000    4.630000   19.940000
  Q      8.740000    4.800000   20.080000
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  Q     10.050000   10.510000   17.590000
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  Q     11.470000   13.430000   16.130000
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  Q      0.450000    8.660000    9.960000
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  Q     11.110000   15.450000   13.210000
  Q     11.570000   18.200000   12.950000
  Q     11.190000   18.480000   14.440000
  Q     11.650000   18.210000   13.810000
  Q     16.730000   10.410000    3.190000
  Q     16.450000    9.150000    4.040000
  Q     16.230000    9.810000    3.540000
  Q      9.390000   17.560000    8.760000
  Q     10.040000   18.470000    9.870000
  Q      9.400000   18.190000    9.370000
  Q     18.870000   13.860000    9.690000
  Q     19.910000   13.250000    8.830000
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  Q      4.610000    3.740000   16.690000
  Q      4.020000    4.410000   15.430000
  Q      4.080000    4.240000   16.260000
  Q     12.390000   10.600000   16.420000
  Q     13.700000   11.360000   15.770000
  Q     13.220000   10.770000   16.190000
  Q      9.060000   21.170000   11.400000
  Q      8.190000   21.370000   10.160000
  Q      8.460000   21.570000   10.950000
  Q      5.300000    4.210000   13.650000
  Q      3.800000    4.120000   13.360000
  Q      4.500000    4.510000   13.580000
  Q     16.040000   15.300000    3.550000
  Q     16.640000   16.720000    3.860000
  Q     16.000000   16.120000    3.750000
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  Q     19.380000    8.040000   14.940000
  Q     18.960000    7.950000   15.640000
  Q     11.520000   20.730000   12.490000
  Q     10.970000   22.120000   12.450000
  Q     10.960000   21.310000   12.640000
  Q     15.710000   16.030000   18.860000
  Q     15.250000   14.610000   18.990000
  Q     15.170000   15.400000   18.780000
  Q      4.520000   10.360000   11.690000
  Q      5.470000   11.550000   11.610000
  Q      5.070000   10.870000   11.290000
  Q     11.470000    1.860000   16.280000
  Q     12.800000    2.380000   17.040000
  Q     12.060000    1.920000   16.880000
  Q     12.470000   19.400000    8.170000
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  Q      1.850000    6.860000   11.640000
  Q      1.050000    6.790000   11.810000
  Q     11.150000    7.830000    3.240000
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  Q     11.950000    8.920000   20.410000
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  Q     12.760000    9.220000   20.400000
  Q      1.860000    9.340000    5.610000
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  Q     13.270000   19.330000   14.960000
  Q     14.030000   19.640000   14.880000
  Q     12.850000   15.980000   16.150000
  Q     13.980000   15.060000   16.670000
  Q     13.630000   15.650000   16.150000
  Q     18.400000   10.390000    4.840000
  Q     18.490000    9.720000    6.240000
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  Q      9.320000   15.400000   12.930000
  Q      8.240000   16.460000   12.620000
  Q      8.560000   15.770000   13.010000
  Q     14.150000    3.960000   18.730000
  Q     13.970000    4.790000   17.490000
  Q     13.890000    4.100000   17.960000
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  Q      5.990000   18.920000   14.400000
  Q      5.230000   18.900000   15.730000
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  Q     17.770000    1.710000   14.430000
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  Q      2.530000   11.690000   13.250000
  Q      3.100000   13.090000   13.440000
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  Q     15.940000   19.470000    9.900000
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  Q     12.550000   16.520000   18.930000
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  Q     13.720000    4.100000   11.610000
  Q     11.530000   19.050000    6.010000
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  Q     16.240000    8.450000   18.040000
  Q     16.010000    7.700000   18.250000
  Q      4.520000    8.190000   17.510000
  Q      4.870000    9.110000   16.470000
  Q      4.360000    8.820000   17.030000
  Q      5.770000    3.890000    8.210000
  Q      6.070000    2.720000    7.190000
  Q      6.030000    3.510000    7.470000
  Q     19.300000   11.940000   13.850000
  Q     20.280000   10.960000   14.310000
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  Q     14.770000    1.730000    9.250000
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  Q      4.110000    6.110000   12.200000
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  Q      3.950000    6.820000   11.720000
  Q      9.990000   19.900000    7.370000
  Q      8.950000   19.250000    6.500000
  Q      9.360000   19.890000    6.840000
  Q      9.710000   18.210000   17.740000
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  Q      9.420000    1.570000   15.680000
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  Q     16.840000   13.260000   17.650000
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  Q      8.450000   15.290000   15.610000
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  Q     18.100000   15.690000    6.720000
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  Q      6.840000   17.870000   16.730000
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  Q     16.890000   17.980000    7.230000
  Q     18.390000   18.030000    7.570000
  Q     17.710000   17.900000    7.050000
  Q      9.080000   11.760000    2.740000
  Q      7.750000   11.530000    3.360000
  Q      8.560000   11.700000    3.360000
  Q     19.870000   12.170000    5.350000
  Q     19.270000   13.060000    6.400000
  Q     19.670000   12.370000    6.130000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.557111   16.950843   20.749193
   1 H     1.0000    0     1.008   19.501974   16.365028   19.067337
   2 H     1.0000    0     1.008   16.875254   15.873700   20.843679
   3 C     6.0000    0    12.011   18.103576   19.785433   20.390145
   4 H     1.0000    0     1.008   16.875254   20.182275   18.878364
   5 H     1.0000    0     1.008   17.196508   20.446837   22.147590
   6 C     6.0000    0    12.011   20.711398   21.108241   20.049994
   7 H     1.0000    0     1.008   21.429494   20.484631   18.179165
   8 H     1.0000    0     1.008   22.090899   20.560220   21.467289
   9 C     6.0000    0    12.011   20.711398   24.018419   19.936611
  10 H     1.0000    0     1.008   19.501974   24.509748   21.486186
  11 H     1.0000    0     1.008   19.955508   24.755412   18.141371
  12 O     8.0000    0    15.999   23.092453   25.227844   20.390145
  13 H     1.0000    0     1.008   24.207392   24.736515   19.086234
  14 O     8.0000    0    15.999   20.144481   16.440617   22.960173
  15 H     1.0000    0     1.008   21.883029   16.138261   22.620022
  16 O     8.0000    0    15.999   25.416817   24.320775   15.873700
  17 H     1.0000    0     1.008   23.905036   24.490851   14.985528
  18 H     1.0000    0     1.008   26.531755   25.530200   15.080015
  19 O     8.0000    0    15.999   13.965076   20.598015   26.210501
  20 H     1.0000    0     1.008   13.398158   19.086234   25.208947
  21 H     1.0000    0     1.008   15.798110   20.598015   26.021529
  22 O     8.0000    0    15.999   17.442172   12.453295   25.511303
  23 H     1.0000    0     1.008   16.119364   11.716302   24.415262
  24 H     1.0000    0     1.008   18.670494   13.265877   24.358570
  25 O     8.0000    0    15.999   14.305227   10.431288   22.053104
  26 H     1.0000    0     1.008   13.908384   11.621816   20.654707
  27 H     1.0000    0     1.008   13.681617    8.900610   21.297214
  28 O     8.0000    0    15.999   28.383687   20.295659   18.424830
  29 H     1.0000    0     1.008   28.005741   21.505083   17.120919
  30 H     1.0000    0     1.008   29.082885   18.802775   17.687837
  31 O     8.0000    0    15.999   13.322569   15.609138   24.188495
  32 H     1.0000    0     1.008   12.283220   14.324124   23.659371
  33 H     1.0000    0     1.008   14.588686   14.947734   25.152255
  34 O     8.0000    0    15.999   24.131803   29.933262   18.972850
  35 H     1.0000    0     1.008   23.640474   28.289200   19.520871
  36 H     1.0000    0     1.008   25.945940   29.838776   18.859467
  37 O     8.0000    0    15.999   19.709844   29.725392   16.346131
  38 H     1.0000    0     1.008   18.557111   28.931707   17.498864
  39 H     1.0000    0     1.008   21.372803   29.857673   17.064227
  40 O     8.0000    0    15.999   17.328789   20.446837   14.305227
  41 H     1.0000    0     1.008   18.198063   22.090899   14.324124
  42 H     1.0000    0     1.008   17.026432   19.861022   12.566679
  43 O     8.0000    0    15.999   13.133597   17.990193   17.102022
  44 H     1.0000    0     1.008   14.324124   19.294104   16.648487
  45 H     1.0000    0     1.008   11.886377   18.727186   18.216960
  46 O     8.0000    0    15.999   13.095802   18.462624   31.048200
  47 H     1.0000    0     1.008   13.738309   16.780768   31.161584
  48 H     1.0000    0     1.008   13.398158   18.859467   29.252961
  49 O     8.0000    0    15.999   11.867480   24.226289   23.149145
  50 H     1.0000    0     1.008   10.280110   24.698721   23.905036
  51 H     1.0000    0     1.008   12.698960   23.243631   24.528645
  52 O     8.0000    0    15.999   11.527329   12.698960   17.309891
  53 H     1.0000    0     1.008    9.732090   12.661165   17.328789
  54 H     1.0000    0     1.008   12.037555   14.418610   17.536659
  55 O     8.0000    0    15.999   19.823227    8.465973   20.730296
  56 H     1.0000    0     1.008   20.730296    9.562014   21.901926
  57 H     1.0000    0     1.008   18.405933    9.637603   20.390145
  58 O     8.0000    0    15.999   19.785433   15.873700   15.401268
  59 H     1.0000    0     1.008   18.953953   17.536659   15.382371
  60 H     1.0000    0     1.008   18.500419   14.475302   15.798110
  61 O     8.0000    0    15.999   11.924172    6.406172   19.804330
  62 H     1.0000    0     1.008   11.432843    4.837699   20.616912
  63 H     1.0000    0     1.008   10.299007    7.105370   19.350796
  64 O     8.0000    0    15.999   20.371248    8.465973   28.270303
  65 H     1.0000    0     1.008   19.539768    6.916398   28.648248
  66 H     1.0000    0     1.008   19.029542    9.524220   27.457721
  67 O     8.0000    0    15.999   16.591795   11.924172   16.686282
  68 H     1.0000    0     1.008   14.796556   12.321014   16.705179
  69 H     1.0000    0     1.008   16.572898   10.204521   16.402823
  70 O     8.0000    0    15.999   26.418371   15.703624   24.660926
  71 H     1.0000    0     1.008   27.136467   17.498864   24.453056
  72 H     1.0000    0     1.008   27.986844   15.023323   25.341227
  73 O     8.0000    0    15.999   31.445043   22.865686   13.681617
  74 H     1.0000    0     1.008   32.182036   22.223179   12.113145
  75 H     1.0000    0     1.008   30.594666   24.358570   13.095802
  76 O     8.0000    0    15.999   13.133597    5.801459   25.700275
  77 H     1.0000    0     1.008   14.399713    5.763665   24.434159
  78 H     1.0000    0     1.008   13.832795    6.840809   26.947495
  79 O     8.0000    0    15.999   19.124028   21.032652   26.531755
  80 H     1.0000    0     1.008   20.238967   22.506638   26.588447
  81 H     1.0000    0     1.008   20.144481   19.785433   25.775864
  82 O     8.0000    0    15.999   27.627796   20.673604   23.772755
  83 H     1.0000    0     1.008   27.703385   20.881474   21.977515
  84 H     1.0000    0     1.008   26.286091   21.939720   24.112905
  85 O     8.0000    0    15.999   19.993302   25.057769   13.246980
  86 H     1.0000    0     1.008   20.012200   26.720728   13.738309
  87 H     1.0000    0     1.008   20.182275   25.171152   11.508432
  88 O     8.0000    0    15.999   24.226289   13.303672   16.988638
  89 H     1.0000    0     1.008   22.695611   14.267432   16.667385
  90 H     1.0000    0     1.008   23.753858   11.640713   16.440617
  91 O     8.0000    0    15.999   31.445043   17.631145   15.061117
  92 H     1.0000    0     1.008   30.235618   17.083124   13.757206
  93 H     1.0000    0     1.008   31.180481   19.407487   15.004426
  94 O     8.0000    0    15.999   23.545988   12.207631   22.336563
  95 H     1.0000    0     1.008   23.697166   12.642268   20.560220
  96 H     1.0000    0     1.008   24.490851   13.492645   23.243631
  97 O     8.0000    0    15.999   28.591556   27.892358   13.284775
  98 H     1.0000    0     1.008   27.949050   27.816769   11.508432
  99 H     1.0000    0     1.008   28.156919   29.479728   14.021768
 100 O     8.0000    0    15.999   31.936372   24.660926   18.727186
 101 H     1.0000    0     1.008   32.257625   24.453056   16.950843
 102 H     1.0000    0     1.008   31.596221   22.960173   19.464179
 103 Q     0.6645    0     0.000   19.067337   13.738309   12.075350
 104 Q     0.6645    0     0.000   17.347686   14.569788    9.713192
 105 Q    -1.3290    0     0.000   18.273652   13.549336   10.676953
 106 Q     0.6645    0     0.000   27.911255   19.879919    8.428179
 107 Q     0.6645    0     0.000   25.208947   19.993302    8.031336
 108 Q    -1.3290    0     0.000   26.512858   20.257864    8.881713
 109 Q     0.6645    0     0.000   26.909700   37.454372    8.806124
 110 Q     0.6645    0     0.000   25.246741   35.696927   10.355699
 111 Q    -1.3290    0     0.000   26.550652   36.074872    9.580911
 112 Q     0.6645    0     0.000   34.808755   33.939481    9.675398
 113 Q     0.6645    0     0.000   35.772516   32.446598    7.426624
 114 Q    -1.3290    0     0.000   35.016625   33.693817    8.088028
 115 Q     0.6645    0     0.000    7.332137   10.412391   19.313001
 116 Q     0.6645    0     0.000    6.028226    8.862816   17.083124
 117 Q    -1.3290    0     0.000    7.162062    9.278555   18.198063
 118 Q     0.6645    0     0.000   20.087789    8.465973   32.219831
 119 Q     0.6645    0     0.000   22.412152    8.012439   33.920584
 120 Q    -1.3290    0     0.000   21.013755    8.654946   33.523742
 121 Q     0.6645    0     0.000   37.435475   15.514652   19.804330
 122 Q     0.6645    0     0.000   38.361441   16.950843   22.336563
 123 Q    -1.3290    0     0.000   38.304749   15.779213   21.183830
 124 Q     0.6645    0     0.000   26.890803    7.672288   27.646693
 125 Q     0.6645    0     0.000   25.038871    6.557350   25.756967
 126 Q    -1.3290    0     0.000   26.078221    6.481761   26.985289
 127 Q     0.6645    0     0.000   11.980864    8.617151    9.788781
 128 Q     0.6645    0     0.000   10.733644   11.168281    9.127377
 129 Q    -1.3290    0     0.000   10.941514    9.580911    9.013994
 130 Q     0.6645    0     0.000   15.004426   25.246741   30.972611
 131 Q     0.6645    0     0.000   14.059562   22.279871   31.293865
 132 Q    -1.3290    0     0.000   14.343021   23.867241   31.652913
 133 Q     0.6645    0     0.000   14.531994   36.603995   22.506638
 134 Q     0.6645    0     0.000   14.853247   34.865447   20.144481
 135 Q    -1.3290    0     0.000   14.191843   35.356776   21.542878
 136 Q     0.6645    0     0.000   11.565124   17.423275   13.795001
 137 Q     0.6645    0     0.000    9.750987   19.331898   12.150939
 138 Q    -1.3290    0     0.000   10.299007   17.857912   12.812343
 139 Q     0.6645    0     0.000   29.555317    6.103815   31.520632
 140 Q     0.6645    0     0.000   31.180481    6.236096   29.026193
 141 Q    -1.3290    0     0.000   30.802536    6.595144   30.537974
 142 Q     0.6645    0     0.000    6.784117   16.610693    4.497548
 143 Q     0.6645    0     0.000    5.990432   18.424830    6.425069
 144 Q    -1.3290    0     0.000    6.538452   18.027987    5.083363
 145 Q     0.6645    0     0.000   26.512858   -0.699199   14.361919
 146 Q     0.6645    0     0.000   29.120680    0.755890   13.776104
 147 Q    -1.3290    0     0.000   27.514413    0.472432   13.643823
 148 Q     0.6645    0     0.000    8.390384   11.281665   33.202488
 149 Q     0.6645    0     0.000    7.256548   12.283220   35.734721
 150 Q    -1.3290    0     0.000    8.295898   12.245425   34.525296
 151 Q     0.6645    0     0.000   33.996173   17.687837   20.390145
 152 Q     0.6645    0     0.000   34.506399   18.840570   17.593350
 153 Q    -1.3290    0     0.000   34.525296   18.783878   19.218515
 154 Q     0.6645    0     0.000   29.423036   31.917474   27.382132
 155 Q     0.6645    0     0.000   31.369454   33.259180   25.851454
 156 Q    -1.3290    0     0.000   30.405693   33.089105   27.060878
 157 Q     0.6645    0     0.000   28.251406   28.875015   21.316111
 158 Q     0.6645    0     0.000   30.273413   27.627796   19.653152
 159 Q    -1.3290    0     0.000   29.347447   28.818324   20.163378
 160 Q     0.6645    0     0.000   24.660926   14.777658   34.922139
 161 Q     0.6645    0     0.000   24.887693   13.341467   32.559981
 162 Q    -1.3290    0     0.000   25.208947   13.587131   34.052865
 163 Q     0.6645    0     0.000   30.859228   21.164933   26.040426
 164 Q     0.6645    0     0.000   33.372564   21.335008   27.608899
 165 Q    -1.3290    0     0.000   31.974166   20.711398   27.079775
 166 Q     0.6645    0     0.000   14.343021   32.503290   12.150939
 167 Q     0.6645    0     0.000   16.648487   32.484392   10.034446
 168 Q    -1.3290    0     0.000   15.363473   33.089105   10.922617
 169 Q     0.6645    0     0.000   16.194953   27.041981    2.494438
 170 Q     0.6645    0     0.000   15.609138   27.023084   -0.132281
 171 Q    -1.3290    0     0.000   16.610693   26.890803    1.020452
 172 Q     0.6645    0     0.000   10.922617   30.802536   28.969502
 173 Q     0.6645    0     0.000   10.128932   28.156919   27.778974
 174 Q    -1.3290    0     0.000   10.280110   29.290755   28.969502
 175 Q     0.6645    0     0.000   37.208708   34.506399   19.690946
 176 Q     0.6645    0     0.000   37.548858   35.243392   22.449946
 177 Q    -1.3290    0     0.000   37.246502   34.204043   21.240522
 178 Q     0.6645    0     0.000   11.206076   22.960173    3.836144
 179 Q     0.6645    0     0.000    9.845473   20.465734    4.100706
 180 Q    -1.3290    0     0.000   10.941514   21.542878    4.554240
 181 Q     0.6645    0     0.000   25.908145   31.785194   23.942830
 182 Q     0.6645    0     0.000   25.738070   29.082885   24.471953
 183 Q    -1.3290    0     0.000   26.550652   30.405693   24.188495
 184 Q     0.6645    0     0.000   13.965076   17.120919    9.316350
 185 Q     0.6645    0     0.000   16.270542   18.821672    8.201411
 186 Q    -1.3290    0     0.000   15.476857   17.763426    9.240761
 187 Q     0.6645    0     0.000   27.212056   12.850138    9.448631
 188 Q     0.6645    0     0.000   25.983734   11.187179    7.218754
 189 Q    -1.3290    0     0.000   27.041981   12.264323    7.955747
 190 Q     0.6645    0     0.000   10.204521   34.563091    7.180959
 191 Q     0.6645    0     0.000   12.680062   34.752064    8.843918
 192 Q    -1.3290    0     0.000   11.036001   34.865447    8.465973
 193 Q     0.6645    0     0.000   35.961488   10.431288   17.971296
 194 Q     0.6645    0     0.000   38.796078    9.524220   17.801220
 195 Q    -1.3290    0     0.000   37.170913    9.354144   17.706734
 196 Q     0.6645    0     0.000   31.728502    0.359048   21.637364
 197 Q     0.6645    0     0.000   29.082885    1.001555   21.996412
 198 Q    -1.3290    0     0.000   30.178926    0.226767   21.316111
 199 Q     0.6645    0     0.000    6.066021   27.835666    8.409281
 200 Q     0.6645    0     0.000    7.199857   29.423036   10.563569
 201 Q    -1.3290    0     0.000    6.047124   28.893913    9.637603
 202 Q     0.6645    0     0.000   26.966392    6.803014   11.754097
 203 Q     0.6645    0     0.000   28.667145    8.220309   13.284775
 204 Q    -1.3290    0     0.000   28.232508    7.672288   11.924172
 205 Q     0.6645    0     0.000   20.749193   22.960173    2.040904
 206 Q     0.6645    0     0.000   18.897261   20.749193    1.152733
 207 Q    -1.3290    0     0.000   19.785433   21.694056    2.173185
 208 Q     0.6645    0     0.000   27.722282   34.260735   12.698960
 209 Q     0.6645    0     0.000   28.194714   34.959933   15.420165
 210 Q    -1.3290    0     0.000   28.364789   34.090659   14.135151
 211 Q     0.6645    0     0.000    8.579357   36.377228   13.757206
 212 Q     0.6645    0     0.000   10.223418   35.526851   11.829686
 213 Q    -1.3290    0     0.000    9.769884   35.545749   13.303672
 214 Q     0.6645    0     0.000   22.128693   26.380577   34.733166
 215 Q     0.6645    0     0.000   24.547542   24.736515   34.695372
 216 Q    -1.3290    0     0.000   23.300323   25.492406   34.033968
 217 Q     0.6645    0     0.000   32.484392   35.224495   28.761632
 218 Q     0.6645    0     0.000   35.148906   34.922139   29.347447
 219 Q    -1.3290    0     0.000   33.901687   35.791413   29.063988
 220 Q     0.6645    0     0.000    1.492884    7.388829   18.651597
 221 Q     0.6645    0     0.000    2.003110   10.128932   19.690946
 222 Q    -1.3290    0     0.000    1.644062    8.995096   18.613802
 223 Q     0.6645    0     0.000   34.600886   24.377467   22.090899
 224 Q     0.6645    0     0.000   35.640235   21.769645   21.183830
 225 Q    -1.3290    0     0.000   35.564646   23.149145   22.128693
 226 Q     0.6645    0     0.000   10.393494   14.853247    6.651836
 227 Q     0.6645    0     0.000   10.015549   15.684727    9.467528
 228 Q    -1.3290    0     0.000   10.469083   14.758761    8.239206
 229 Q     0.6645    0     0.000    8.012439   19.577563   35.545749
 230 Q     0.6645    0     0.000    9.221864   21.939720   36.679584
 231 Q    -1.3290    0     0.000    8.428179   20.560220   36.717379
 232 Q     0.6645    0     0.000    7.086473   16.383926   14.286330
 233 Q     0.6645    0     0.000    4.951082   14.305227   14.286330
 234 Q    -1.3290    0     0.000    5.952637   15.514652   14.947734
 235 Q     0.6645    0     0.000    5.215644   17.102022   29.668700
 236 Q     0.6645    0     0.000    3.779452   15.061117   28.213611
 237 Q    -1.3290    0     0.000    4.421959   16.497309   28.515967
 238 Q     0.6645    0     0.000   27.949050   25.738070    7.199857
 239 Q     0.6645    0     0.000   26.928597   24.037316    9.410836
 240 Q    -1.3290    0     0.000   27.268748   25.454611    8.617151
 241 Q     0.6645    0     0.000   33.769406   33.296974   21.826337
 242 Q     0.6645    0     0.000   31.369454   31.993063   21.769645
 243 Q    -1.3290    0     0.000   32.219831   33.259180   22.072001
 244 Q     0.6645    0     0.000   13.549336   29.668700    4.818802
 245 Q     0.6645    0     0.000   13.039110   27.684488    6.897500
 246 Q    -1.3290    0     0.000   13.568234   28.194714    5.442411
 247 Q     0.6645    0     0.000   12.736754   40.648009   14.645378
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 313 Q     0.6645    0     0.000   36.018180   15.703624   30.840331
 314 Q     0.6645    0     0.000   36.622892   15.193398   28.232508
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 496 Q     0.6645    0     0.000   32.805646   39.854324   13.039110
 497 Q     0.6645    0     0.000   31.463940   38.663797   15.231193
 498 Q    -1.3290    0     0.000   32.371009   39.778735   14.531994
 499 Q     0.6645    0     0.000   19.520871   15.703624   32.276522
 500 Q     0.6645    0     0.000   20.295659   12.906829   32.805646
 501 Q    -1.3290    0     0.000   19.313001   14.154049   32.805646
 502 Q     0.6645    0     0.000   22.431049   32.616673   20.201172
 503 Q     0.6645    0     0.000   23.149145   35.337879   20.163378
 504 Q    -1.3290    0     0.000   22.242077   34.147351   20.579118
 505 Q     0.6645    0     0.000   12.339912    0.396842   21.901926
 506 Q     0.6645    0     0.000    9.732090    0.207870   20.465734
 507 Q    -1.3290    0     0.000   10.865925    0.888171   21.391700
 508 Q     0.6645    0     0.000   16.043775    7.313240    7.558905
 509 Q     0.6645    0     0.000   17.120919    8.333692    4.951082
 510 Q    -1.3290    0     0.000   16.421720    7.199857    6.028226
 511 Q     0.6645    0     0.000   20.276761   14.154049   39.230715
 512 Q     0.6645    0     0.000   19.388590   14.947734   36.339434
 513 Q    -1.3290    0     0.000   19.577563   15.098912   38.040187
 514 Q     0.6645    0     0.000   10.620261    1.096041   11.395049
 515 Q     0.6645    0     0.000    9.391939    2.362158   13.757206
 516 Q    -1.3290    0     0.000   10.620261    1.889726   12.812343
 517 Q     0.6645    0     0.000   33.580433   10.261213   25.605789
 518 Q     0.6645    0     0.000   31.482837    9.032891   23.961727
 519 Q    -1.3290    0     0.000   32.068652    9.807679   25.227844
 520 Q     0.6645    0     0.000   31.010406   13.870590   21.788542
 521 Q     0.6645    0     0.000   28.175817   13.946179   21.221624
 522 Q    -1.3290    0     0.000   29.668700   13.624925   20.862577
 523 Q     0.6645    0     0.000   27.457721   20.409042    0.774788
 524 Q     0.6645    0     0.000   25.133358   21.920823    1.700754
 525 Q    -1.3290    0     0.000   25.983734   20.994857    0.623610
 526 Q     0.6645    0     0.000   13.681617   10.110035   30.216721
 527 Q     0.6645    0     0.000   13.530439    7.842363   31.860783
 528 Q    -1.3290    0     0.000   13.946179    8.617151   30.556872
 529 Q     0.6645    0     0.000   39.722043   22.147590   14.210741
 530 Q     0.6645    0     0.000   41.687359   22.582227   16.270542
 531 Q    -1.3290    0     0.000   40.459037   21.845234   15.628035
 532 Q     0.6645    0     0.000   21.958618    8.220309   13.492645
 533 Q     0.6645    0     0.000   19.426385    8.163617   11.791891
 534 Q    -1.3290    0     0.000   21.013755    8.333692   12.132042
 535 Q     0.6645    0     0.000   13.398158   26.890803   20.560220
 536 Q     0.6645    0     0.000   12.774549   29.574214   19.615357
 537 Q    -1.3290    0     0.000   13.303672   28.081330   19.464179
 538 Q     0.6645    0     0.000   23.942830    6.689631   17.026432
 539 Q     0.6645    0     0.000   21.656261    8.352590   17.839015
 540 Q    -1.3290    0     0.000   22.960173    7.955747   16.931946
 541 Q     0.6645    0     0.000   33.070207    2.437747   16.894152
 542 Q     0.6645    0     0.000   32.711159    4.932185   15.401268
 543 Q    -1.3290    0     0.000   32.522187    3.892836   16.591795
 544 Q     0.6645    0     0.000    8.239206   33.202488   15.457960
 545 Q     0.6645    0     0.000    5.763665   32.200933   16.440617
 546 Q    -1.3290    0     0.000    7.332137   32.408803   16.459515
 547 Q     0.6645    0     0.000   17.139816   17.801220   39.211817
 548 Q     0.6645    0     0.000   15.835905   20.446837   39.211817
 549 Q    -1.3290    0     0.000   16.270542   19.086234   39.911016
 550 Q     0.6645    0     0.000   14.872145    7.974644   13.095802
 551 Q     0.6645    0     0.000   15.968186   10.582466   11.848583
 552 Q    -1.3290    0     0.000   15.684727    8.938405   11.999761
 553 Q     0.6645    0     0.000   10.828131   25.246741    9.335247
 554 Q     0.6645    0     0.000   11.527329   27.684488   10.979309
 555 Q    -1.3290    0     0.000   10.960412   26.815214    9.769884
 556 Q     0.6645    0     0.000    8.503768   25.700275   17.952398
 557 Q     0.6645    0     0.000    7.804569   22.941275   18.972850
 558 Q    -1.3290    0     0.000    7.540007   24.377467   18.405933
 559 Q     0.6645    0     0.000    7.823466   28.667145   31.634015
 560 Q     0.6645    0     0.000    5.669178   26.626241   32.106447
 561 Q    -1.3290    0     0.000    6.670733   27.835666   32.484392
 562 Q     0.6645    0     0.000   19.936611   37.756728   30.254515
 563 Q     0.6645    0     0.000   19.029542   38.947256   27.646693
 564 Q    -1.3290    0     0.000   18.972850   37.964598   28.950604
 565 Q     0.6645    0     0.000    7.445521    8.843918   10.185624
 566 Q     0.6645    0     0.000    4.894391    7.426624   10.393494
 567 Q    -1.3290    0     0.000    6.198302    8.220309   10.960412
 568 Q     0.6645    0     0.000   18.840570   23.262529   36.471714
 569 Q     0.6645    0     0.000   16.365028   22.827892   34.770961
 570 Q    -1.3290    0     0.000   17.631145   22.431049   35.715824
 571 Q     0.6645    0     0.000   13.001316   13.228083   33.996173
 572 Q     0.6645    0     0.000   15.514652   13.719412   32.786748
 573 Q    -1.3290    0     0.000   13.983973   13.435953   32.805646
 574 Q     0.6645    0     0.000   26.947495   37.832317   23.281426
 575 Q     0.6645    0     0.000   26.475063   37.586653   20.560220
 576 Q    -1.3290    0     0.000   26.040426   37.681139   22.034207
 577 Q     0.6645    0     0.000   33.977276    8.654946   30.783639
 578 Q     0.6645    0     0.000   35.356776   11.073795   30.424591
 579 Q    -1.3290    0     0.000   35.224495    9.562014   30.821433
 580 Q     0.6645    0     0.000   33.467050   29.385241   31.331659
 581 Q     0.6645    0     0.000   30.632461   30.330104   31.067098
 582 Q    -1.3290    0     0.000   31.879680   29.271858   30.972611
 583 Q     0.6645    0     0.000   33.448153   23.545988    6.084918
 584 Q     0.6645    0     0.000   35.753618   22.015309    5.121158
 585 Q    -1.3290    0     0.000   34.525296   22.317666    6.103815
 586 Q     0.6645    0     0.000   24.547542   13.832795   28.005741
 587 Q     0.6645    0     0.000   23.168042   11.243870   28.459276
 588 Q    -1.3290    0     0.000   23.961727   12.566679   28.875015
 589 Q     0.6645    0     0.000   22.582227    8.220309    8.673843
 590 Q     0.6645    0     0.000   22.941275    9.335247    6.047124
 591 Q    -1.3290    0     0.000   23.205837    8.352590    7.218754
 592 Q     0.6645    0     0.000    1.285014   12.037555   12.793446
 593 Q     0.6645    0     0.000    4.176295   10.865925   12.207631
 594 Q    -1.3290    0     0.000    2.910178   11.980864   12.283220
 595 Q     0.6645    0     0.000    1.889726   20.635809   20.238967
 596 Q     0.6645    0     0.000    0.661404   22.865686   21.580672
 597 Q    -1.3290    0     0.000    1.473986   21.561775   21.523981
 598 Q     0.6645    0     0.000   24.642029   29.290755    9.826576
 599 Q     0.6645    0     0.000   26.323885   31.520632    9.524220
 600 Q    -1.3290    0     0.000   25.095563   30.726947   10.147829
 601 Q     0.6645    0     0.000    9.977754   37.964598   17.177611
 602 Q     0.6645    0     0.000   10.790336   36.774071   19.747638
 603 Q    -1.3290    0     0.000    9.769884   37.492166   18.708289
 604 Q     0.6645    0     0.000   31.048200   19.275207   31.048200
 605 Q     0.6645    0     0.000   28.572659   19.180720   32.730057
 606 Q    -1.3290    0     0.000   30.178926   19.331898   32.427700
 607 Q     0.6645    0     0.000    8.957302   29.385241   23.168042
 608 Q     0.6645    0     0.000    6.462863   28.667145   24.339673
 609 Q    -1.3290    0     0.000    7.974644   28.364789   23.886138
 610 Q     0.6645    0     0.000   26.116015   16.969741   12.094247
 611 Q     0.6645    0     0.000   26.229399   14.853247   13.983973
 612 Q    -1.3290    0     0.000   26.739625   15.646932   12.755651
 613 Q     0.6645    0     0.000   35.092214   27.590002   25.738070
 614 Q     0.6645    0     0.000   36.339434   29.989954   24.604234
 615 Q    -1.3290    0     0.000   35.356776   28.686043   24.642029
 616 Q     0.6645    0     0.000   22.034207   20.125583    4.856596
 617 Q     0.6645    0     0.000   23.375912   17.725631    3.873939
 618 Q    -1.3290    0     0.000   22.771200   18.670494    4.988877
 619 Q     0.6645    0     0.000   17.253200    4.648726   15.930391
 620 Q     0.6645    0     0.000   14.683172    5.612487   17.290994
 621 Q    -1.3290    0     0.000   16.213850    5.688076   16.705179
 622 Q     0.6645    0     0.000   31.917474   33.977276   13.662720
 623 Q     0.6645    0     0.000   34.752064   34.071762   14.305227
 624 Q    -1.3290    0     0.000   33.467050   33.826098   13.322569
 625 Q     0.6645    0     0.000   17.158713   22.223179    5.177850
 626 Q     0.6645    0     0.000   14.645378   21.788542    6.349480
 627 Q    -1.3290    0     0.000   16.176056   22.109796    6.349480
 628 Q     0.6645    0     0.000   37.548858   22.997967   10.110035
 629 Q     0.6645    0     0.000   36.415023   24.679823   12.094247
 630 Q    -1.3290    0     0.000   37.170913   23.375912   11.584021

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.066864564975     0.00000000     0.00000000
 H      1   2   0     1.058064270260   106.08753745     0.00000000
 C      1   2   3     1.530914759221   104.75232379   239.44177546
 H      4   1   2     1.051950569181   112.75858897    64.39843618
 H      4   1   2     1.103539759139   105.92349968   182.29936240
 C      4   1   2     1.557818988201   108.40537716   300.18813047
 H      7   4   1     1.110585431203   105.81825505    69.46623323
 H      7   4   1     1.086047881081   113.30700627   311.51902760
 C      7   4   1     1.541168387945   116.96871381   186.20643852
 H     10   7   4     1.072194012294   102.27096781    46.03748169
 H     10   7   4     1.102088925632   112.77815575   286.87105397
 O     10   7   4     1.433457358975   116.07940318   161.82379030
 H     13  10   7     0.944351629426   107.69263192    63.61528009
 O      1   2   3     1.465400969018   110.11279328   119.22188079
 H     15   1   2     0.950999474237   115.74812952    16.83142882
 O     14  13  10     1.829754081837   158.50926728    58.07447813
 H     17  14  13     0.932201694914    99.01257541   340.05249979
 H     17  14  13     0.966488489326   122.52381644    93.02952503
 O      6   4   1     2.748272184482   159.91039296   313.81604728
 H     20   6   4     1.005435229142    75.52896409   356.96802933
 H     20   6   4     0.975141015443    45.64082567   124.05415320
 O     15   1   2     2.884354347163   102.96092888   248.65250810
 H     23  15   1     0.989191589127   111.39657496    13.31580037
 H     23  15   1     0.989696923305    21.26349691    92.16227393
 O     24  23  15     1.716537211947   168.21629188    46.49387844
 H     26  24  23     0.994283661738   114.14753232   290.22905908
 H     26  24  23     0.961769203084   145.93373587    93.89888231
 O     17  14  13     2.970572335426    81.30603158   201.81462210
 H     29  17  14     0.962133046933    24.11268349   201.53557916
 H     29  17  14     0.955562661472   127.73161229   154.65260891
 O     21  20   6     1.918019812202   156.62701880    89.13249325
 H     32  21  20     0.918313671901   143.96918111   142.96499438
 H     32  21  20     0.911866218258   101.26975498   355.85399514
 O     13  10   7     2.658025583022   123.56545417   160.16154947
 H     35  13  10     0.953205119583     4.21215925    42.77410576
 H     35  13  10     0.963171843442   100.08948506   204.64614403
 O     35  13  10     2.723930982973    85.89414001   350.19736544
 H     38  35  13     0.959479025305   103.85146969    43.38008383
 H     38  35  13     0.961093127642     7.57581159   235.14431621
 O      5   4   1     2.435898191633   134.92030980   279.60922762
 H     41   5   4     0.984174781225    94.97738217   284.89495180
 H     41   5   4     0.983920728514   153.48303838   111.68818514
 O      5   4   1     2.479838704432   133.49126898    34.34525684
 H     44   5   4     0.964676111449    40.38459818   195.61418772
 H     44   5   4     0.967367561995    97.17920453    86.19343623
 O     20   6   4     2.835859658023   142.70615137    78.30270320
 H     47  20   6     0.954620343383   111.74403626   331.43629385
 H     47  20   6     0.986002028395    11.20114752   305.36823580
 O     20   6   4     2.746434051639    79.06894260   256.53820905
 H     50  20   6     0.963379468330   106.79237386   171.50721699
 H     50  20   6     0.998448796884    13.22947988   244.13646723
 O     27  26  24     2.246196785680   149.96698909   198.59613920
 H     53  27  26     0.950263121456   123.17236346    47.37203225
 H     53  27  26     0.956765383989    89.09616930   157.80574668
 O     26  24  23     3.177735042448    77.06511068    29.67324520
 H     56  26  24     0.975294827219    96.75232222   348.20848955
 H     56  26  24     0.989595877113    30.52664010   256.53124908
 O      2   1   3     1.963084307920   153.98846370    60.20010225
 H     59   2   1     0.983920728514    81.80271360    39.93278682
 H     59   2   1     1.026693722587    80.95082316   287.50280384
 O     28  26  24     1.797609523784   168.15961601   141.13811019
 H     62  28  26     0.970257697728   124.89178671   246.08678749
 H     62  28  26     0.966488489326   106.76022070     3.70168864
 O     23  15   1     2.997699117657   119.11165613   145.99616157
 H     65  23  15     0.951840322743   118.01460807   199.01439720
 H     65  23  15     1.001299156097    14.19851792   186.12616783
 O     61  59   2     1.750285690966   173.23609881   296.07240241
 H     68  61  59     0.972985097522   113.55979766   153.11290402
 H     68  61  59     0.922333995904   136.35033820   294.33481092
 O     16  15   1     2.641836482449   144.69795079   167.74729772
 H     71  16  15     1.029077256575   102.20390342   264.95985161
 H     71  16  15     0.973704267219   163.27897528   102.23827310
 O     30  29  17     2.672676561053   121.73575870   166.16782675
 H     74  30  29     0.978059302906   139.09235751    79.33511587
 H     74  30  29     0.960572745814    97.02529201   195.96032729
 O     28  26  24     2.864018156367   100.29122490    33.99329181
 H     77  28  26     0.947734139936    50.60728413   256.10469708
 H     77  28  26     0.935414346693   101.37747155   354.17665062
 O     22  20   6     1.795382967503   163.67895229   155.21288083
 H     80  22  20     0.978468190592   134.25336806   291.28010588
 H     80  22  20     0.941912947145   114.10276963   149.89243064
 O     72  71  16     1.737699628820   165.90638203     1.04703465
 H     83  72  71     0.957183368013   108.84281199   291.81506842
 H     83  72  71     0.992673158698   120.52747739    43.13137283
 O     42  41   5     1.921535844058   161.86628093   173.25897478
 H     86  42  41     0.917660067781   134.81862788   147.32148386
 H     86  42  41     0.927361849550   113.60682213     7.01667657
 O     59   2   1     2.842129483328    80.47247640   187.55049911
 H     89  59   2     0.972162537851     7.41594408   347.91655303
 H     89  59   2     0.959687449121    97.70519714   115.60550602
 O     31  29  17     1.969517707460   142.56560860    59.29028535
 H     92  31  29     0.984784240329   100.06301903   256.56693285
 H     92  31  29     0.950841732361    67.51824980   353.29022843
 O     57  56  26     2.057425575811   146.32078379   234.43487910
 H     95  57  56     0.971030380575    96.46651942    16.72575498
 H     95  57  56     0.970978887515   154.78732571   168.27161881
 O     19  17  14     1.911308452344   175.71747789   222.41488103
 H     98  19  17     1.000399920032   104.30370776   354.25136795
 H     98  19  17     0.954253635047   103.59775825   109.07352083
 O     30  29  17     2.799607115293    91.41041787   107.88051277
 H    101  30  29     0.961561230500    76.48540952   127.66776119
 H    101  30  29     0.997246208316    56.37813098     4.71781563
 Q     61  59   2     2.030517175500    80.91712211   185.49696228
 Q    104  61  59     1.607544711664   128.18490230   261.39043762
 Q    104  61  59     0.856737999624   141.99784783   234.09468111
 Q     75  74  30     3.232290209743   111.50104143    42.99100846
 Q    107  75  74     1.446582178792   139.71583534    20.08454386
 Q    107  75  74     0.803243425121   111.61501036    13.09808884
 Q    100  98  19     5.085430168629   122.67933631   221.62900229
 Q    110 100  98     1.520427571442    43.51738413   111.56532336
 Q    111 110 100     0.827163828996    26.09977400   343.08652307
 Q    112 111 110     4.514011519702   137.86317481   153.74468844
 Q    113 112 111     1.516673992656   116.56644321   110.67075598
 Q    114 113 112     0.847407812095    27.31823328    52.47793930
 Q     54  53  27     2.032609160660   129.97084913   330.19741559
 Q    116  54  53     1.594020075156   100.90769015   245.31927663
 Q    116  54  53     0.846286003665    96.97195181   267.29304316
 Q     66  65  23     2.080528778941    77.69617163   246.98861484
 Q    119  66  65     1.542886904475   125.43056336   269.16581869
 Q    120 119  66     0.841011296000    24.49492928   177.09035803
 Q     92  31  29     4.195640594713    98.12576264   105.10854621
 Q    122  92  31     1.616570443872   126.82736406   322.10929867
 Q    123 122  92     0.870287308881    22.12329265   174.55097758
 Q     65  23  15     3.491102977570   123.34078235   347.86500614
 Q    125  65  23     1.519374871452    58.09735810   277.31268193
 Q    125  65  23     0.839225833730    67.87616426   249.79189216
 Q    105 104  61     4.241426646778    99.69651948   275.15063614
 Q    128 105 104     1.542919310917    68.55973804   141.65516515
 Q    129 128 105     0.849293824303    25.20800757   142.95946819
 Q     20   6   4     3.564337245548   118.50108521   172.76440974
 Q    131  20   6     1.656441970007    51.08463420   217.80407543
 Q    132 131  20     0.874185335041    19.90839832   197.49594122
 Q     39  38  35     5.295564181464   103.78392549    90.13183334
 Q    134  39  38     1.561345573536    26.33960742    75.65647595
 Q    134  39  38     0.853287759200    36.17129050   119.82036148
 Q     44   5   4     1.959948978928   138.43257529   214.81083614
 Q    137  44   5     1.642741610845   128.77329228   279.88330298
 Q    137  44   5     0.878749110953   144.21148996   254.49316710
 Q    125  65  23     2.622880096383   119.69864254   147.06599951
 Q    140 125  65     1.576990805300    67.96966032   172.61544699
 Q    141 140 125     0.846226919922    24.46229722   121.28883410
 Q    129 128 105     4.320300915446   156.75766560   115.71177292
 Q    143 129 128     1.462326912834   100.42891326   163.80987786
 Q    144 143 129     0.795172937165    25.71986231   137.95485219
 Q     91  89  59     6.781039743284   151.15758630   172.03650265
 Q    146  91  89     1.610403676101    75.83522209   326.30243230
 Q    147 146  91     0.865967666833    24.71640528   308.74167016
 Q     48  47  20     4.200404742403   114.96671830   236.79962614
 Q    149  48  47     1.560929210438   104.15073103   304.88040077
 Q    150 149  48     0.844097150807    24.57780108   348.50000948
 Q    122  92  31     2.175086205188    46.52199138   347.31856882
 Q    152 122  92     1.623391511620    85.96114369   321.75834683
 Q    153 152 122     0.860581198958    22.74684858   262.65371776
 Q     37  35  13     4.993565860184   107.43139789   271.50779327
 Q    155  37  35     1.490335532691    82.45719151   218.78274618
 Q    156 155  37     0.823286098510    25.48343688   140.95402200
 Q     37  35  13     1.854319282109   128.78221859   303.98986716
 Q    158  37  35     1.534568343216   100.07913988   146.96135596
 Q    158  37  35     0.842258867570    87.42749357   167.89636269
 Q    120 119  66     3.809645652813   100.60258948   122.78035416
 Q    161 120 119     1.467821515035    54.58454630   287.76524514
 Q    162 161 120     0.818474190186    27.47228347   296.15684022
 Q     83  72  71     2.105160326436    97.05658059   165.42066154
 Q    164  83  72     1.570318439043   175.10193617    54.03364089
 Q    164  83  72     0.841546195999   155.06854014   356.63592995
 Q     38  35  13     3.892929488188   154.48270239   175.42150325
 Q    167  38  35     1.656170281100    81.13932991    69.58502218
 Q    168 167  38     0.886397202162    22.20009201   227.75562684
 Q    168 167  38     4.926672304913   121.01961470   114.86296813
 Q    170 168 167     1.424183976879   143.62439830    99.60537009
 Q    171 170 168     0.811110350076    28.88056369   113.57291006
 Q    131  20   6     3.799052513456   104.42474575    92.63620979
 Q    173 131  20     1.591634380126    65.15095168    20.53796840
 Q    173 131  20     0.869252552484    60.67025885    47.21434631
 Q    156 155  37     4.539966960232   158.42217273   311.93546891
 Q    176 156 155     1.521873844969    55.17178620   224.98679419
 Q    176 156 155     0.835703296631    44.26506902   256.94737857
 Q    170 168 167     3.484149824563   103.54926005   347.36419164
 Q    179 170 168     1.510099334481   157.23087103   229.74987157
 Q    180 179 170     0.847879708449    27.43336858    70.66671821
 Q    158  37  35     2.416878151666    83.70761801   311.32258885
 Q    182 158  37     1.459931505243    61.17139561   110.88597410
 Q    182 158  37     0.815720540381    46.17818401   140.85639377
 Q    105 104  61     2.251821484932   133.36100463     7.51014070
 Q    185 105 104     1.626806687963    76.66522168   103.67638968
 Q    185 105 104     0.870172396712    60.50976320    86.39892310
 Q     93  92  31     3.574353088322   157.27878235   237.88222475
 Q    188  93  92     1.609130199828   172.43966121   243.09815131
 Q    188  93  92     0.853404944912   149.92126310   262.30255264
 Q    169 168 167     3.461459229862   112.52506703   242.86524091
 Q    191 169 168     1.581296936062    16.77387174   259.37242359
 Q    191 169 168     0.825590697622    32.02678477   210.37398634
 Q    122  92  31     2.964017543808    81.23740985   112.29448312
 Q    194 122  92     1.577498019016    92.55577803   141.46381525
 Q    195 194 122     0.866140866141    24.60217317   176.28929535
 Q    147 146  91     4.387949407183    93.67636291    88.56099724
 Q    197 147 146     1.453168950948    79.03368888   317.87789188
 Q    198 197 147     0.796303962065    28.20134095    42.41058067
 Q    191 169 168     4.229917256874    97.51490581    97.82787885
 Q    200 191 169     1.537920674157    56.78579489    49.65350326
 Q    201 200 191     0.831023465373    24.84093978   102.47370350
 Q    189 188 190     3.378283587859    78.01970044   127.52991061
 Q    203 189 188     1.424289296456    98.02822676   344.03572316
 Q    204 203 189     0.809567785920    29.08065198   309.71113751
 Q    172 171 170     3.068240538159   131.09090494   134.05966332
 Q    206 172 171     1.596934563468    90.39290612   318.40361704
 Q    206 172 171     0.844926032266    96.96796964   297.32478866
 Q    111 110 100     1.957370685384   101.05775974    24.73432016
 Q    209 111 110     1.507647173579   128.37220239   101.23955285
 Q    210 209 111     0.825893455598    25.17305207   171.04161180
 Q    193 191 169     3.189043743820   123.67857193   218.38241745
 Q    212 193 191     1.414142849927    15.44024040   158.86072262
 Q    212 193 191     0.805046582503    44.12136360   143.16518917
 Q    131  20   6     4.304997096399   123.92700388   307.66145890
 Q    215 131  20     1.547804897266   129.78388372   349.33165482
 Q    216 215 131     0.847407812095    25.30148488    45.86989687
 Q    157 156 155     1.815736765063    86.67507509   156.34028438
 Q    218 157 156     1.452515060163   128.70541160   299.79553360
 Q    219 218 157     0.818352002503    27.87985080   152.30606361
 Q    117 116  54     2.656557923329   108.10864814   205.98495582
 Q    221 117 116     1.574134682929    71.56353379    38.21473048
 Q    222 221 117     0.849117188614    22.50899423    75.28209278
 Q    103 101  30     2.241138103732    79.19193436   187.35846546
 Q    224 103 101     1.561185447024    76.31612872   233.36020692
 Q    224 103 101     0.826438140456   100.93038940   228.15092951
 Q    129 128 105     2.356056026499   152.00352793    55.73372753
 Q    227 129 128     1.566429059996    73.34264274   221.32720167
 Q    227 129 128     0.842436941260    52.61587616   230.41531814
 Q     47  20   6     3.639862634771   130.20723602   181.74850512
 Q    230  47  20     1.527121475194    94.58048963   276.86655622
 Q    230  47  20     0.838570211729   112.95879375   259.68026813
 Q    139 137  44     2.026524117794   108.12523518   289.09986832
 Q    233 139 137     1.576990805300   150.40942018   258.53948628
 Q    233 139 137     0.833126641034   168.05616293   318.97049598
 Q    230  47  20     3.684915195768    71.78074691    60.86014186
 Q    236 230  47     1.528692251567   151.15728979   115.52024548
 Q    236 230  47     0.806783738061   171.19578558   158.24066993
 Q     99  98  19     2.531481779512   149.72942068   275.86271659
 Q    239  99  98     1.571782427692    65.06309414    64.65806504
 Q    239  99  98     0.845340168216    43.78221653    80.38065621
 Q    178 176 156     1.926681084144   100.52810077    12.13026196
 Q    242 178 176     1.445648643343   162.65861428    64.87673497
 Q    243 242 178     0.822800097229    29.17266015   196.11637345
 Q    170 168 167     2.324865587513    41.52662058    42.45588059
 Q    245 170 168     1.544474020500    94.33639369   279.95366712
 Q    245 170 168     0.846994687114    69.41642902   273.78617623
 Q    212 193 191     3.188808554931    91.48760089   222.63055867
 Q    248 212 193     1.483003708694    93.45630927   291.70658640
 Q    248 212 193     0.813265024454    88.40244190   265.24408320
 Q     78  77  28     2.367509239686   147.93143160   208.32869260
 Q    251  78  77     1.514793715329    82.32439249   215.83634676
 Q    252 251  78     0.820060973343    24.48609445    79.15183626
 Q    192 191 169     2.647206074336   127.43297229   150.55966043
 Q    254 192 191     1.511753948234    96.30650492   329.10937034
 Q    255 254 192     0.820731381147    24.25710473   353.34474788
 Q    183 182 158     2.436021346376   138.46829722   145.45549600
 Q    257 183 182     1.663309953075    67.93368666   240.55032201
 Q    257 183 182     0.887524647545    75.71419401   216.87993043
 Q    134  39  38     2.695143780951   160.83018195   254.95016415
 Q    260 134  39     1.605023364316    70.25632677   351.05727145
 Q    260 134  39     0.863539228987    49.17549190   341.59150667
 Q    167  38  35     2.959966216023    69.94166439   212.50904807
 Q    263 167  38     1.488825040090    51.56048262   152.08513951
 Q    263 167  38     0.829095893127    30.42265507   177.62085396
 Q    110 100  98     2.435898191633   119.96691894    77.19343549
 Q    266 110 100     1.571877857850   124.02323386    78.32238779
 Q    266 110 100     0.846994687114   117.28492319    51.96157845
 Q    121 120 119     2.548744789107   119.84081623   143.88815473
 Q    269 121 120     1.544571137889   141.20851322   240.72434982
 Q    270 269 121     0.839404550857    24.82650440   138.69121979
 Q     80  22  20     2.059271715923    94.44749830    45.69897935
 Q    272  80  22     1.600624877977   159.86114944   258.49316903
 Q    272  80  22     0.862554346114   167.90437057   167.43534094
 Q    217 216 215     2.068235963327   133.28238485   192.27824962
 Q    275 217 216     1.552417469626   128.53766465   190.36431860
 Q    275 217 216     0.839166252896   150.60852078   205.28943192
 Q    238 236 237     1.852727718797   115.32996130   216.01691561
 Q    278 238 236     1.532351134695   143.20337184   221.19167390
 Q    279 278 238     0.845281018360    25.62192060   201.37146285
 Q    279 278 238     2.967355725221   138.08476424   305.54849737
 Q    281 279 278     1.620154313638    68.98570811   237.58110982
 Q    281 279 278     0.886453608487    45.54542384   229.26182283
 Q    276 275 217     2.112676028169    99.02712012   133.40935421
 Q    284 276 275     1.549645120665   105.62514737   226.07345100
 Q    285 284 276     0.851116913238    24.56010886   226.29784281
 Q    285 284 276     2.028620220741   163.52019811   137.66833998
 Q    287 285 284     1.562977926907    84.08406990   236.03859625
 Q    288 287 285     0.825469563340    22.83198287    72.55390687
 Q    107  75  74     2.338076132208    76.09051150   174.99580288
 Q    290 107  75     1.545477272560    65.65273731    90.55293010
 Q    290 107  75     0.855862138431    47.24330775   112.04521129
 Q     38  35  13     2.107747612975   111.23407984   140.99252492
 Q    293  38  35     1.575658592462   109.55120145   347.75754123
 Q    294 293  38     0.859069263797    25.09778529   206.63661818
 Q    101  30  29     2.141354711392   151.39669199   103.58914206
 Q    296 101  30     1.480979405664   123.36017240   343.33088725
 Q    297 296 101     0.831504660239    27.09436089   142.52796144
 Q    149  48  47     2.403372630284   120.06707321   146.70167688
 Q    299 149  48     1.544215010936    82.48170335   282.61656459
 Q    299 149  48     0.846049643933    66.01070650   263.78124171
 Q    274 272 273     2.229484245291    88.05704567   249.12312747
 Q    302 274 272     1.648089803378   156.97630383    30.48808736
 Q    303 302 274     0.868849814410    19.45300927   191.87275176
 Q    134  39  38     2.318835914850   104.32583308   346.29099310
 Q    305 134  39     1.527907065237    86.77203852    86.27749798
 Q    305 134  39     0.850000000000    93.70891792   112.10110383
 Q     77  28  26     2.006140573340    77.18296410    79.96881575
 Q    308  77  28     1.530424777635   140.17317531   103.81522688
 Q    309 308  77     0.830963296422    25.38904443   182.88522620
 Q    239  99  98     2.110094784601    76.40938836   259.94381540
 Q    311 239  99     1.572418519352   157.03577899   338.81872412
 Q    311 239  99     0.844985206971   135.67794957   313.41450479
 Q    165 164 166     3.710053907964   121.14358964    15.51165742
 Q    314 165 164     1.442116500148    78.05688181    74.65730556
 Q    314 165 164     0.775886589651    85.41715484    49.18165519
 Q    287 285 284     2.571964229922   166.99446210   175.72868913
 Q    317 287 289     1.495392924953   157.86363569   286.60275586
 Q    317 287 289     0.820060973343   132.55407887   289.38447481
 Q    216 215 131     4.036334971233    98.41068221   149.54559427
 Q    320 216 215     1.498299035573    27.56802832   152.84419718
 Q    321 320 216     0.821340367935    25.33007119   358.75787101
 Q    280 279 278     2.075451758052    98.97555685   216.07956807
 Q    323 280 279     1.524795068198   149.26024546    90.92193152
 Q    323 280 279     0.850058821494   167.08134105    31.58874961
 Q     66  65  23     2.402353013194   121.73613806   178.58638183
 Q    326  66  65     1.617683529001   111.40156336    18.66165146
 Q    326  66  65     0.843623138611   127.39086097    34.84833661
 Q    210 209 111     2.610095783683    86.13717308    23.40543304
 Q    329 210 209     1.587009766826   114.53250258   217.79405320
 Q    330 329 210     0.856387762640    22.63629155    16.58123013
 Q    281 279 278     2.121626734372    72.52986399     4.21984372
 Q    332 281 279     1.465776244861   102.74940461   298.32911016
 Q    332 281 279     0.814186710773   127.75233625   288.77109881
 Q    105 104  61     2.739580259821    98.29152793   151.19245154
 Q    335 105 104     1.451171940192    42.32523796    64.87894967
 Q    335 105 104     0.807836617145    66.36682116    79.93119855
 Q    161 120 119     2.478890881019   112.74946901    87.48500810
 Q    338 161 120     1.577656489861    96.81388735   148.75930064
 Q    339 338 161     0.851469318296    23.28630074   349.36020272
 Q    144 143 129     2.601595664203   129.32289785   307.00351061
 Q    341 144 143     1.428425706854    67.86537331   232.36750575
 Q    341 144 143     0.794292137692    54.12038624   205.41455887
 Q    157 156 155     2.236023255693   117.54116823   231.77862372
 Q    344 157 156     1.447135100811   135.05321845   126.40365943
 Q    344 157 156     0.807774721070   162.32087038   114.10033445
 Q    257 183 182     2.481733265281    85.67327433    12.78149386
 Q    347 257 183     1.547158686108    61.08854588   233.21574000
 Q    347 257 183     0.846935652810    58.16123769   262.39204595
 Q    290 107  75     2.347722300444   102.41266298    23.94299678
 Q    350 290 107     1.554670383072   132.66715152    37.98246373
 Q    350 290 107     0.838450952650   114.61511327    58.00156682
 Q    286 285 284     1.812456896039    97.82412224   117.26144648
 Q    353 286 285     1.544700618243   134.63391922    21.57103656
 Q    353 286 285     0.849058301885   149.03045006   347.56052914
 Q    120 119  66     2.435343918218   162.61938248    43.50577318
 Q    356 120 119     1.502963738751    63.87350406    25.33948425
 Q    356 120 119     0.824681756801    52.04648694   358.38047278
 Q    190 188  93     1.977397279254    97.75466958    30.06731471
 Q    359 190 188     1.562593997173   164.21855756   188.78168798
 Q    359 190 188     0.853053339481   170.11831369    51.37555926
 Q    262 260 134     2.151301931389   107.14361257   264.26839692
 Q    362 262 260     1.531959529492   124.15876104   295.96315670
 Q    362 262 260     0.842258867570   141.52798182   270.39087382
 Q    321 320 216     2.334523505986   161.54858484   170.58539515
 Q    365 321 320     1.568119893376    98.21363370   125.99879497
 Q    365 321 320     0.850235261560    76.89640991   136.33353832
 Q    141 140 125     2.237386868648   128.75062680   232.51596166
 Q    368 141 140     1.574833324514    68.48027141    61.31798995
 Q    369 368 141     0.847643793111    23.12925719    79.70451203
 Q    215 131  20     2.289759812731    78.07825274   191.80393317
 Q    371 215 131     1.481384487566    93.18904812    85.59039121
 Q    372 371 215     0.826922003577    26.46697504    15.83266222
 Q    279 278 238     2.309588707974    74.38376858    93.15583474
 Q    374 279 278     1.523482851889   152.04665258   123.35800189
 Q    375 374 279     0.814984662432    25.12913260   221.96361387
 Q    210 209 111     2.890138404990   152.57184122   288.39431024
 Q    377 210 209     1.506983742447    60.61778719   227.70304029
 Q    378 377 210     0.813510909577    27.65434892     9.66872065
 Q    371 215 131     2.467914098991    77.45830175   214.64550137
 Q    380 371 215     1.571559734786   108.67365584    24.81294211
 Q    380 371 215     0.837436564762    98.05789763    47.96929431
 Q    126 125  65     2.564936646391    98.16376885   140.00874930
 Q    383 126 125     1.603901493235    69.45717360   245.61126491
 Q    384 383 126     0.866025403784    23.58409120   316.07125211
 Q    111 110 100     1.911910039725   130.71564304   171.55232023
 Q    386 111 110     1.496495907111    73.26625330   170.44349811
 Q    386 111 110     0.825227241431    79.91426172   196.35396203
 Q    163 162 161     1.958647492532   106.34329388   237.14426750
 Q    389 163 162     1.480371574977   133.20644695    89.19392144
 Q    390 389 163     0.812096053432    25.05258607   162.34859664
 Q    151 150 149     1.875793165570   109.31455055   126.93384062
 Q    392 151 150     1.431956703256   153.75245248   197.49350810
 Q    392 151 150     0.808022276921   159.67364821   271.26675558
 Q     64  62  28     2.059174591918    97.50960810   106.44867527
 Q    395  64  62     1.580917455151   128.23007444    61.39710398
 Q    396 395  64     0.839106667832    22.91178686   196.60288300
 Q    165 164 166     1.920859182762   122.23486779   139.80011483
 Q    398 165 164     1.460273946902   102.78242101   225.47641984
 Q    398 165 164     0.804363102088    84.52563910   202.62875378
 Q    147 146  91     2.453589207671    83.21673423    40.08420868
 Q    401 147 146     1.573817016047   163.82797165   305.23276906
 Q    401 147 146     0.863770802933   140.88263385   326.15899558
 Q    116  54  53     2.081657993043   104.68880235    68.69002398
 Q    404 116  54     1.564992012759    94.33414505    62.08667821
 Q    405 404 116     0.852349693494    25.11586737   335.99308801
 Q    386 111 110     2.223443275643   149.82539703   280.12748787
 Q    407 386 111     1.503662196107    87.70125079   174.74653294
 Q    407 386 111     0.823346828499    97.56157030   151.81071492
 Q    382 380 371     3.512520462574    99.64835481    61.63071883
 Q    410 382 380     1.522497947453    56.47496147    77.73621107
 Q    410 382 380     0.821096827420    74.41849786    57.34383254
 Q     66  65  23     2.134057168869   138.55366369    89.74396372
 Q    413  66  65     1.555924162676    77.03248544   173.47562362
 Q    413  66  65     0.833906469576    70.60052243   151.04534370
 Q    365 321 320     2.320387898607    99.25275956   299.90571897
 Q    416 365 321     1.610093165006    78.27527881     2.44340338
 Q    416 365 321     0.856562899033    75.07214833    24.51142896
 Q    131  20   6     2.245439823286   131.70216375    57.08904512
 Q    419 131  20     1.540324641107    85.14043508   342.31794611
 Q    419 131  20     0.842970936628    72.16923760   320.57600909
 Q    343 341 144     2.156061223621   120.00497445   289.89641350
 Q    422 343 341     1.487279395406   139.38547635    94.35362019
 Q    422 343 341     0.817679643870   159.11166343    53.19430596
 Q    206 172 171     2.018167485617    92.02031812   157.66682962
 Q    425 206 172     1.541881966948    97.04211038   265.07481992
 Q    425 206 172     0.817679643870    80.38958371   245.79493998
 Q    230  47  20     2.693956198605    98.80400542    17.05135444
 Q    428 230  47     1.572036895241   130.79579477   346.65693382
 Q    429 428 230     0.864985549012    25.06846103   211.04583085
 Q    113 112 111     2.795585806231    95.66967417    13.65037521
 Q    431 113 112     1.489194413097   133.46704065   214.73776262
 Q    431 113 112     0.826861536172   130.82546346   177.67085402
 Q    419 131  20     2.265855246921   129.49029207   153.26806300
 Q    434 419 131     1.572068700789    83.79033032   225.39888388
 Q    435 434 419     0.832706430863    23.10137287   286.78443308
 Q     88  86  42     2.267289130217   159.24900790    60.10865727
 Q    437  88  86     1.575753787874    85.41650468   114.61959520
 Q    437  88  86     0.868274150254    70.23244986   136.97047175
 Q    194 122  92     2.945403198206    75.55404932   227.85813949
 Q    440 194 122     1.552610704588    86.26748675     0.84046598
 Q    440 194 122     0.840357066966   109.74733852     2.33094840
 Q    198 197 147     2.271079038695    81.24204210   256.57863749
 Q    443 198 197     1.556727336434   101.46270037    72.58942714
 Q    444 443 198     0.848704895709    24.01899137   117.90703349
 Q    421 419 131     2.147091055358    84.06969705   230.69872280
 Q    446 421 419     1.537042614894   139.54093684    67.35046192
 Q    447 446 421     0.841070746133    24.57075917   149.21366961
 Q    315 314 165     2.484753508902   106.21482050   286.75582037
 Q    449 315 314     1.521643847949    86.77353109    90.22571853
 Q    449 315 314     0.830602191184    95.22087146   113.42008168
 Q    403 401 147     2.187098534589   125.29402450    47.64241172
 Q    452 403 401     1.578701998478   136.71846687   234.44213275
 Q    452 403 401     0.827828484651   154.56852209   259.09946406
 Q    309 308  77     2.510856427596   155.80789824    48.98005297
 Q    455 309 308     1.535708305636    66.16179249    17.55622147
 Q    456 455 309     0.836002392341    24.57083098   318.49867397
 Q    168 167  38     2.365945899635   148.10502135   146.15299369
 Q    458 168 167     1.531176018621    62.13506693   172.65446102
 Q    459 458 168     0.832225930863    23.95759401    57.01582837
 Q    258 257 183     2.077931663939   114.29464883    96.74787359
 Q    461 258 257     1.534698667491    79.22668156   223.96803346
 Q    462 461 258     0.832406150866    24.59379457   317.03476129
 Q    133 132 131     1.969796943850   102.46244504   151.78158497
 Q    464 133 132     1.600406198438   151.06315732   261.58063661
 Q    465 464 133     0.845990543682    22.50739007   188.19834973
 Q    359 190 188     3.394952135156    75.80871533   226.99359878
 Q    467 359 190     1.642741610845    61.26040956     2.70021615
 Q    468 467 359     0.883911760302    21.91629477   197.11780770
 Q    194 122  92     2.265612499966    67.50313868   320.67088503
 Q    470 194 122     1.488992948271    74.67130943    67.72495271
 Q    470 194 122     0.814739222083    51.27314919    57.54064386
 Q    414 413  66     3.009734207534   111.82391657   125.33912277
 Q    473 414 413     1.563425725770    85.46200065   322.73438081
 Q    474 473 414     0.850764362206    23.54187147   174.69476116
 Q    369 368 141     2.124617612654   161.82583123     6.11636974
 Q    476 369 368     1.612885612807    78.91239670   210.22030451
 Q    477 476 369     0.878350727216    23.70001981    46.27241702
 Q    453 452 403     2.523212238398    97.97411498    57.60768649
 Q    479 453 452     1.524795068198    93.29894423   150.09005668
 Q    480 479 453     0.837496268648    25.82228243    55.42835672
 Q    226 224 103     2.261968169537    80.05644723   146.81119814
 Q    482 226 224     1.396638822316   119.57210106   254.93139379
 Q    483 482 226     0.791580697087    28.96126382   225.23058712
 Q    264 263 167     3.065452658255    90.69174576   226.09089579
 Q    485 264 263     1.564001278772   107.82363634    74.43979956
 Q    485 264 263     0.859185660960   115.86263145    48.42164200
 Q    202 201 200     4.007917164813    88.24851659   121.40889238
 Q    488 202 201     1.620617166391   126.36676395   333.60863446
 Q    488 202 201     0.874128137060   143.86008941   359.18272165
 Q    153 152 122     2.436082921413   121.93202495   345.29653619
 Q    491 153 152     1.514793715329   103.32519272    76.17506573
 Q    491 153 152     0.827888881433    78.43871872    72.59649513
 Q    117 116  54     2.542616762314   149.51204548    87.52382975
 Q    494 117 116     1.536164053739    86.60504579    89.56837870
 Q    494 117 116     0.832946576918   103.95378624    73.61661062
 Q    379 378 377     3.693345367008   124.65723930   112.51576386
 Q    497 379 378     1.498866238195     5.66436935   142.47556341
 Q    497 379 378     0.823771813065    24.82195445   244.07175596
 Q    274 272 273     1.904862199740   118.11997554   149.98927084
 Q    500 274 272     1.561057333989   167.63308062   109.30772590
 Q    501 500 274     0.840238061504    24.87230126   150.58493676
 Q     35  13  10     1.802470526805   122.20399901    62.87728926
 Q    503  35  13     1.489429420953   129.00805657   162.42826007
 Q    504 503  35     0.822009732302    26.67680140   186.35299253
 Q     63  62  28     2.493050340446   151.12146145   274.08197852
 Q    506  63  62     1.578606980854    76.11842656   232.53909523
 Q    507 506  63     0.854224794770    23.52576890   327.14823296
 Q    128 105 104     2.547744100180    68.39018873   278.13390012
 Q    509 128 105     1.587734234688   127.83594690   292.01715864
 Q    509 128 105     0.836480723030   132.04305789   259.08995339
 Q    338 161 120     1.912014644295    95.38126594   353.89269904
 Q    512 338 161     1.654750736516    79.75546456   298.30380837
 Q    512 338 161     0.885324799156    73.38234362   275.48261428
 Q    396 395  64     2.475419156426   155.18162347    56.38692703
 Q    515 396 395     1.560096150883    47.85629727   348.36241520
 Q    516 515 396     0.857321409974    24.71364831   315.72932343
 Q    440 194 122     1.876938997410   121.14754364    92.50921255
 Q    518 440 194     1.552900511945   100.60674137    38.05601609
 Q    519 518 440     0.844452485342    24.47663609   183.56572018
 Q    470 194 122     1.885046418527   130.70757589   282.51221902
 Q    521 470 194     1.530228741071   105.65954085   217.48986636
 Q    522 521 470     0.830120473184    26.70267329     8.59090213
 Q    467 359 190     2.905598045154   117.59395857   118.06003691
 Q    524 467 359     1.546932448428   111.09452581   254.16565195
 Q    524 467 359     0.843148859929   107.17451899   226.48705923
 Q     79  77  28     2.447897056659   154.32399151    89.43097459
 Q    527  79  77     1.484351710344    81.06243293    97.64012471
 Q    527  79  77     0.822253002427    58.00391271   111.45986517
 Q    491 153 152     2.186572660581   107.30317132   230.95510300
 Q    530 491 153     1.524007873995    96.23299841   103.79339347
 Q    531 530 491     0.830782763423    26.17295796   344.56591762
 Q     91  89  59     2.571419841255   157.66973618    43.75085046
 Q    533  91  89     1.614465855941   131.14079402   316.29998911
 Q    534 533  91     0.863770802933    22.29255935   100.01803416
 Q     50  20   6     2.126287845048   133.60436694   326.22657242
 Q    536  50  20     1.541200830521   137.59882871   212.30040997
 Q    537 536  50     0.841961994392    25.19305241   215.42321235
 Q    402 401 147     2.034698994938   100.13331419   338.25569567
 Q    539 402 401     1.556727336434   125.67883789   170.42392489
 Q    539 402 401     0.849588135510   141.47549424   197.87240229
 Q    444 443 198     2.524618783104   120.19594572   326.92983426
 Q    542 444 443     1.550032257729    73.83444450   169.05897089
 Q    542 444 443     0.838212383588    52.81809936   159.11790661
 Q    214 212 193     1.869037185291    80.88744457   231.05552719
 Q    545 214 212     1.505788829816   145.20278016    35.04124363
 Q    545 214 212     0.829276793357   167.60131166     0.14814894
 Q    514 512 338     2.023215262892   116.58829315   265.82975632
 Q    548 514 512     1.560801076371   156.32651967   141.60788947
 Q    549 548 514     0.841546195999    27.34623189   203.41258515
 Q    397 396 395     2.044822730703   101.29628239   133.87473251
 Q    551 397 396     1.635970659884   135.92643023   137.37793277
 Q    551 397 396     0.883968325224   144.22464570   104.35409915
 Q    246 245 170     2.167279400539   157.36137964   236.05194736
 Q    554 246 245     1.599343615362    73.66820248   260.93972289
 Q    555 554 246     0.843326745692    20.75978321    54.41339533
 Q    489 488 202     2.487468592767   108.84311776   353.46564343
 Q    557 489 488     1.600031249695    73.30304750   234.92343461
 Q    558 557 489     0.828975271043    23.12626362     9.25704558
 Q    175 173 131     1.946021582614   114.66804025   108.45987361
 Q    560 175 173     1.590125781188   135.07376657   161.90247262
 Q    561 560 175     0.854692927314    23.60004376   168.56985935
 Q    288 287 285     2.263735850315   148.06001786   198.83854710
 Q    563 288 287     1.591131672741    75.29360594    24.09791685
 Q    564 563 288     0.864522989862    23.08712680    79.55746186
 Q    130 129 128     1.989723598895    92.94770006   118.36361706
 Q    566 130 129     1.548257084595   158.09522556   147.27908368
 Q    566 130 129     0.844156383616   162.72842459   227.06749990
 Q    372 371 215     2.115183207195   108.42592945   328.73935281
 Q    569 372 371     1.605926523848   113.88530375   277.25639017
 Q    570 569 372     0.861974477580    22.44548728   218.03746496
 Q     48  47  20     2.436493381891   134.51163371   198.13632768
 Q    572  48  47     1.498699436178    57.39739083   212.75391560
 Q    573 572  48     0.823832507249    24.59032173   301.77562934
 Q    346 344 157     2.598249410661    83.35410701   277.02974164
 Q    575 346 344     1.467310464762   159.86770189   103.57230972
 Q    576 575 346     0.814739222083    26.24883914    39.65409078
 Q    142 141 140     2.006838309381    89.15988581   176.05308605
 Q    578 142 141     1.485732142750   150.57135224    86.40372205
 Q    578 142 141     0.816333265278   176.17521059    71.40310088
 Q    461 258 257     2.371117879820   152.20376598    25.91634670
 Q    581 461 258     1.587324793481    64.68756276   310.62368107
 Q    581 461 258     0.863307592924    45.70230471   327.72605691
 Q    290 107  75     2.268104935844   107.98730241   308.88019654
 Q    584 290 107     1.550677271388    81.95205221   164.15775837
 Q    585 584 290     0.847643793111    25.35563035   310.56519092
 Q     71  16  15     2.256789755383    87.72470345    36.08973542
 Q    587  71  16     1.570795976567   134.93460536    68.80348006
 Q    588 587  71     0.845458455514    24.04529597   158.28141522
 Q    535 534 533     2.010323357075   102.04621644   165.05488046
 Q    590 535 534     1.521939552019   150.61688026    63.99608875
 Q    591 590 535     0.821218606706    23.97635360   173.76631396
 Q    234 233 139     2.414062965210   157.30541831   289.22673627
 Q    593 234 233     1.679702354585    60.78260831    99.41894003
 Q    594 593 234     0.893644224510    20.79204200   309.40281420
 Q    283 281 279     2.062813612521   104.75770471   299.29821025
 Q    596 283 281     1.522826319710   159.93276082    15.41646428
 Q    597 596 283     0.813572369246    25.84580237    83.84412157
 Q     99  98  19     2.112581359380   131.50005119    75.21076976
 Q    599  99  98     1.486640507991    80.93730039    87.69846800
 Q    599  99  98     0.814923309275    90.71555364    62.85581707
 Q    212 193 191     2.128215214681   134.74848072   194.60248803
 Q    602 212 193     1.559294712362   132.70275218   261.78539013
 Q    602 212 193     0.854809920392   130.21941604   228.90039123
 Q    416 365 321     2.063904067538   121.20333726   233.89943544
 Q    605 416 365     1.584518854416    78.78756206   354.09541582
 Q    605 416 365     0.863365507766    60.50928378   337.57911634
 Q    487 485 264     1.964204673653   109.07419368   248.88490266
 Q    608 487 485     1.507050098703   128.80883449   307.90120577
 Q    608 487 485     0.840476055578   153.63897800   326.27695678
 Q     93  92  31     2.351680250374   150.70894031    13.40028259
 Q    611  93  92     1.502664300501    74.51284129   274.84933378
 Q    612 611  93     0.819634064690    26.29411222   307.70380426
 Q    462 461 258     1.952690451659    86.10244602   217.23600279
 Q    614 462 461     1.551934276959   104.35039390   232.48757050
 Q    614 462 461     0.832105762509    87.77085999   214.56215127
 Q    208 206 172     2.030123148974    91.62358844   214.75376780
 Q    617 208 206     1.545121354457   111.71539997   248.78538347
 Q    618 617 208     0.836958780347    25.31680644   205.29688770
 Q    481 480 479     1.913870424036   114.30393655   174.82331147
 Q    620 481 480     1.621141573090   145.76238046    13.06254420
 Q    621 620 481     0.868216562846    22.06652788   186.75845412
 Q    211 210 209     1.897498353095   103.53611447   125.90559432
 Q    623 211 210     1.538863216793   159.32846234    24.30775230
 Q    623 211 210     0.843326745692   173.98460978   177.18026544
 Q    208 206 172     2.130399023657   110.57533565   300.10217613
 Q    626 208 206     1.485328246550   151.09366745   149.56833168
 Q    626 208 206     0.811418511004   168.14914710   210.99483234
 Q    350 290 107     2.364191193622   125.97855269   252.14214905
 Q    629 350 290     1.501532550430   110.40517631    89.79938219
 Q    629 350 290     0.829698740508   103.55652257   116.37494261

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.016081849788     0.00000000     0.00000000
 H      1   2   0     1.999451702878   106.08753745     0.00000000
 C      1   2   3     2.893009629305   104.75232379   239.44177546
 H      4   1   2     1.987898482174   112.75858897    64.39843618
 H      4   1   2     2.085387922666   105.92349968   182.29936240
 C      4   1   2     2.943851253922   108.40537716   300.18813047
 H      7   4   1     2.098702313296   105.81825505    69.46623323
 H      7   4   1     2.052333063568   113.30700627   311.51902760
 C      7   4   1     2.912386179472   116.96871381   186.20643852
 H     10   7   4     2.026153045667   102.27096781    46.03748169
 H     10   7   4     2.082646244671   112.77815575   286.87105397
 O     10   7   4     2.708841833117   116.07940318   161.82379030
 H     13  10   7     1.784565953738   107.69263192    63.61528009
 O      1   2   3     2.769206507828   110.11279328   119.22188079
 H     15   1   2     1.797128559812   115.74812952    16.83142882
 O     14  13  10     3.457734107097   158.50926728    58.07447813
 H     17  14  13     1.761605904964    99.01257541   340.05249979
 H     17  14  13     1.826398556414   122.52381644    93.02952503
 O      6   4   1     5.193481770145   159.91039296   313.81604728
 H     20   6   4     1.899997228475    75.52896409   356.96802933
 H     20   6   4     1.842749461142    45.64082567   124.05415320
 O     15   1   2     5.450639789324   102.96092888   248.65250810
 H     23  15   1     1.869301197429   111.39657496    13.31580037
 H     23  15   1     1.870256140632    21.26349691    92.16227393
 O     24  23  15     3.243785229265   168.21629188    46.49387844
 H     26  24  23     1.878923820118   114.14753232   290.22905908
 H     26  24  23     1.817480397868   145.93373587    93.89888231
 O     17  14  13     5.613568174959    81.30603158   201.81462210
 H     29  17  14     1.818167963098    24.11268349   201.53557916
 H     29  17  14     1.805751733984   127.73161229   154.65260891
 O     21  20   6     3.624532164497   156.62701880    89.13249325
 H     32  21  20     1.735361344928   143.96918111   142.96499438
 H     32  21  20     1.723177423282   101.26975498   355.85399514
 O     13  10   7     5.022940408868   123.56545417   160.16154947
 H     35  13  10     1.801296625464     4.21215925    42.77410576
 H     35  13  10     1.820131004010   100.08948506   204.64614403
 O     35  13  10     5.147483565522    85.89414001   350.19736544
 H     38  35  13     1.813152589068   103.85146969    43.38008383
 H     38  35  13     1.816202800437     7.57581159   235.14431621
 O      5   4   1     4.603180472300   134.92030980   279.60922762
 H     41   5   4     1.859820804428    94.97738217   284.89495180
 H     41   5   4     1.859340714380   153.48303838   111.68818514
 O      5   4   1     4.686216007675   133.49126898    34.34525684
 H     44   5   4     1.822973658574    40.38459818   195.61418772
 H     44   5   4     1.828059763009    97.17920453    86.19343623
 O     20   6   4     5.358998107898   142.70615137    78.30270320
 H     47  20   6     1.803971010863   111.74403626   331.43629385
 H     47  20   6     1.863273801158    11.20114752   305.36823580
 O     20   6   4     5.190008202473    79.06894260   256.53820905
 H     50  20   6     1.820523358187   106.79237386   171.50721699
 H     50  20   6     1.886794784855    13.22947988   244.13646723
 O     27  26  24     4.244696767830   149.96698909   198.59613920
 H     53  27  26     1.795737054718   123.17236346    47.37203225
 H     53  27  26     1.808024550156    89.09616930   157.80574668
 O     26  24  23     6.005048956391    77.06511068    29.67324520
 H     56  26  24     1.843040123274    96.75232222   348.20848955
 H     56  26  24     1.870065191002    30.52664010   256.53124908
 O      2   1   3     3.709691719766   153.98846370    60.20010225
 H     59   2   1     1.859340714380    81.80271360    39.93278682
 H     59   2   1     1.940169959106    80.95082316   287.50280384
 O     28  26  24     3.396989695681   168.15961601   141.13811019
 H     62  28  26     1.833521328034   124.89178671   246.08678749
 H     62  28  26     1.826398556414   106.76022070     3.70168864
 O     23  15   1     5.664830364269   119.11165613   145.99616157
 H     65  23  15     1.798717533208   118.01460807   199.01439720
 H     65  23  15     1.892181183149    14.19851792   186.12616783
 O     61  59   2     3.307560612047   173.23609881   296.07240241
 H     68  61  59     1.838675366703   113.55979766   153.11290402
 H     68  61  59     1.742958656264   136.35033820   294.33481092
 O     16  15   1     4.992347442431   144.69795079   167.74729772
 H     71  16  15     1.944674185574   102.20390342   264.95985161
 H     71  16  15     1.840034400474   163.27897528   102.23827310
 O     30  29  17     5.050626744940   121.73575870   166.16782675
 H     74  30  29     1.848264225225   139.09235751    79.33511587
 H     74  30  29     1.815219421297    97.02529201   195.96032729
 O     28  26  24     5.412209958112   100.29122490    33.99329181
 H     77  28  26     1.790957972246    50.60728413   256.10469708
 H     77  28  26     1.767676936992   101.37747155   354.17665062
 O     22  20   6     3.392782114088   163.67895229   155.21288083
 H     80  22  20     1.849036910972   134.25336806   291.28010588
 H     80  22  20     1.779957512099   114.10276963   149.89243064
 O     72  71  16     3.283776401486   165.90638203     1.04703465
 H     83  72  71     1.808814425488   108.84281199   291.81506842
 H     83  72  71     1.875880410434   120.52747739    43.13137283
 O     42  41   5     3.631176501783   161.86628093   173.25897478
 H     86  42  41     1.734126212142   134.81862788   147.32148386
 H     86  42  41     1.752459922695   113.60682213     7.01667657
 O     59   2   1     5.370846360632    80.47247640   187.55049911
 H     89  59   2     1.837120954195     7.41594408   347.91655303
 H     89  59   2     1.813546453000    97.70519714   115.60550602
 O     31  29  17     3.721849083009   142.56560860    59.29028535
 H     92  31  29     1.860972515223   100.06301903   256.56693285
 H     92  31  29     1.796830470866    67.51824980   353.29022843
 O     57  56  26     3.887970879207   146.32078379   234.43487910
 H     95  57  56     1.834981487004    96.46651942    16.72575498
 H     95  57  56     1.834884179223   154.78732571   168.27161881
 O     19  17  14     3.611849532378   175.71747789   222.41488103
 H     98  19  17     1.890481873257   104.30370776   354.25136795
 H     98  19  17     1.803278032537   103.59775825   109.07352083
 O     30  29  17     5.290490730481    91.41041787   107.88051277
 H    101  30  29     1.817087386641    76.48540952   127.66776119
 H    101  30  29     1.884522221808    56.37813098     4.71781563
 Q     61  59   2     3.837121371918    80.91712211   185.49696228
 Q    104  61  59     3.037819253079   128.18490230   261.39043762
 Q    104  61  59     1.619000187813   141.99784783   234.09468111
 Q     75  74  30     6.108143281769   111.50104143    42.99100846
 Q    107  75  74     2.733644148129   139.71583534    20.08454386
 Q    107  75  74     1.517910092351   111.61501036    13.09808884
 Q    100  98  19     9.610070291889   122.67933631   221.62900229
 Q    110 100  98     2.873191716488    43.51738413   111.56532336
 Q    111 110 100     1.563113104689    26.09977400   343.08652307
 Q    112 111 110     8.530245537602   137.86317481   153.74468844
 Q    113 112 111     2.866098480561   116.56644321   110.67075598
 Q    114 113 112     1.601368688605    27.31823328    52.47793930
 Q     54  53  27     3.841074650947   129.97084913   330.19741559
 Q    116  54  53     3.012261394017   100.90769015   245.31927663
 Q    116  54  53     1.599248777898    96.97195181   267.29304316
 Q     66  65  23     3.931629605939    77.69617163   246.98861484
 Q    119  66  65     2.915633705071   125.43056336   269.16581869
 Q    120 119  66     1.589281024975    24.49492928   177.09035803
 Q     92  31  29     7.928611680369    98.12576264   105.10854621
 Q    122  92  31     3.054875415109   126.82736406   322.10929867
 Q    123 122  92     1.644604671613    22.12329265   174.55097758
 Q     65  23  15     6.597228532925   123.34078235   347.86500614
 Q    125  65  23     2.871202401806    58.09735810   277.31268193
 Q    125  65  23     1.585906990262    67.87616426   249.79189216
 Q    105 104  61     8.015134779527    99.69651948   275.15063614
 Q    128 105 104     2.915694944371    68.55973804   141.65516515
 Q    129 128 105     1.604932735164    25.20800757   142.95946819
 Q     20   6   4     6.735621243021   118.50108521   172.76440974
 Q    131  20   6     3.130221680046    51.08463420   217.80407543
 Q    132 131  20     1.651970873517    19.90839832   197.49594122
 Q     39  38  35    10.007166027569   103.78392549    90.13183334
 Q    134  39  38     2.950515534393    26.33960742    75.65647595
 Q    134  39  38     1.612480178315    36.17129050   119.82036148
 Q     44   5   4     3.703766806632   138.43257529   214.81083614
 Q    137  44   5     3.104331753293   128.77329228   279.88330298
 Q    137  44   5     1.660595160127   144.21148996   254.49316710
 Q    125  65  23     4.956525064276   119.69864254   147.06599951
 Q    140 125  65     2.980080737728    67.96966032   172.61544699
 Q    141 140 125     1.599137125804    24.46229722   121.28883410
 Q    129 128 105     8.164185546321   156.75766560   115.71177292
 Q    143 129 128     2.763397383520   100.42891326   163.80987786
 Q    144 143 129     1.502659080348    25.71986231   137.95485219
 Q     91  89  59    12.814308018043   151.15758630   172.03650265
 Q    146  91  89     3.043221912891    75.83522209   326.30243230
 Q    147 146  91     1.636441731145    24.71640528   308.74167016
 Q     48  47  20     7.937614614765   114.96671830   236.79962614
 Q    149  48  47     2.949728722167   104.15073103   304.88040077
 Q    150 149  48     1.595112445448    24.57780108   348.50000948
 Q    122  92  31     4.110317245476    46.52199138   347.31856882
 Q    152 122  92     3.067765365094    85.96114369   321.75834683
 Q    153 152 122     1.626262782032    22.74684858   262.65371776
 Q     37  35  13     9.436471907448   107.43139789   271.50779327
 Q    155  37  35     2.816326004437    82.45719151   218.78274618
 Q    156 155  37     1.555785256049    25.48343688   140.95402200
 Q     37  35  13     3.504155608035   128.78221859   303.98986716
 Q    158  37  35     2.899913902463   100.07913988   146.96135596
 Q    158  37  35     1.591638593574    87.42749357   167.89636269
 Q    120 119  66     7.199186951101   100.60258948   122.78035416
 Q    161 120 119     2.773780676894    54.58454630   287.76524514
 Q    162 161 120     1.546692067134    27.47228347   296.15684022
 Q     83  72  71     3.978176484960    97.05658059   165.42066154
 Q    164  83  72     2.967471792839   175.10193617    54.03364089
 Q    164  83  72     1.590291839481   155.06854014   356.63592995
 Q     38  35  13     7.356570591341   154.48270239   175.42150325
 Q    167  38  35     3.129708262419    81.13932991    69.58502218
 Q    168 167  38     1.675047957960    22.20009201   227.75562684
 Q    168 167  38     9.310061407861   121.01961470   114.86296813
 Q    170 168 167     2.691317680621   143.62439830    99.60537009
 Q    171 170 168     1.532776426032    28.88056369   113.57291006
 Q    131  20   6     7.179168818818   104.42474575    92.63620979
 Q    173 131  20     3.007753083772    65.15095168    20.53796840
 Q    173 131  20     1.642649265407    60.67025885    47.21434631
 Q    156 155  37     8.579294211890   158.42217273   311.93546891
 Q    176 156 155     2.875924777369    55.17178620   224.98679419
 Q    176 156 155     1.579250359848    44.26506902   256.94737857
 Q    170 168 167     6.584088977973   103.54926005   347.36419164
 Q    179 170 168     2.853674177186   157.23087103   229.74987157
 Q    180 179 170     1.602260443478    27.43336858    70.66671821
 Q    158  37  35     4.567237805706    83.70761801   311.32258885
 Q    182 158  37     2.758870719192    61.17139561   110.88597410
 Q    182 158  37     1.541488423135    46.17818401   140.85639377
 Q    105 104  61     4.255325909001   133.36100463     7.51014070
 Q    185 105 104     3.074219113081    76.66522168   103.67638968
 Q    185 105 104     1.644387519084    60.50976320    86.39892310
 Q     93  92  31     6.754548442865   157.27878235   237.88222475
 Q    188  93  92     3.040815391498   172.43966121   243.09815131
 Q    188  93  92     1.612701627218   149.92126310   262.30255264
 Q    169 168 167     6.541209968174   112.52506703   242.86524091
 Q    191 169 168     2.988218145567    16.77387174   259.37242359
 Q    191 169 168     1.560140317219    32.02678477   210.37398634
 Q    122  92  31     5.601181413935    81.23740985   112.29448312
 Q    194 122  92     2.981039232744    92.55577803   141.46381525
 Q    195 194 122     1.636769030404    24.60217317   176.28929535
 Q    147 146  91     8.292022669078    93.67636291    88.56099724
 Q    197 147 146     2.746091343610    79.03368888   317.87789188
 Q    198 197 147     1.504796407659    28.20134095    42.41058067
 Q    191 169 168     7.993385184639    97.51490581    97.82787885
 Q    200 191 169     2.906248889853    56.78579489    49.65350326
 Q    201 200 191     1.570406760417    24.84093978   102.47370350
 Q    189 188 190     6.384030783775    78.01970044   127.52991061
 Q    203 189 188     2.691516705778    98.02822676   344.03572316
 Q    204 203 189     1.529861402234    29.08065198   309.71113751
 Q    172 171 170     5.798134330115   131.09090494   134.05966332
 Q    206 172 171     3.017768978748    90.39290612   318.40361704
 Q    206 172 171     1.596678804403    96.96796964   297.32478866
 Q    111 110 100     3.698894537941   101.05775974    24.73432016
 Q    209 111 110     2.849040264644   128.37220239   101.23955285
 Q    210 209 111     1.560712446879    25.17305207   171.04161180
 Q    193 191 169     6.026419304915   123.67857193   218.38241745
 Q    212 193 191     2.672342700605    15.44024040   158.86072262
 Q    212 193 191     1.521317565980    44.12136360   143.16518917
 Q    131  20   6     8.135265519519   123.92700388   307.66145890
 Q    215 131  20     2.924927364574   129.78388372   349.33165482
 Q    216 215 131     1.601368688605    25.30148488    45.86989687
 Q    157 156 155     3.431245217260    86.67507509   156.34028438
 Q    218 157 156     2.744855669104   128.70541160   299.79553360
 Q    219 218 157     1.546461165876    27.87985080   152.30606361
 Q    117 116  54     5.020166933990   108.10864814   205.98495582
 Q    221 117 116     2.974683448643    71.56353379    38.21473048
 Q    222 221 117     1.604598942086    22.50899423    75.28209278
 Q    103 101  30     4.235137244349    79.19193436   187.35846546
 Q    224 103 101     2.950212939139    76.31612872   233.36020692
 Q    224 103 101     1.561741752089   100.93038940   228.15092951
 Q    129 128 105     4.452300646257   152.00352793    55.73372753
 Q    227 129 128     2.960121931608    73.34264274   221.32720167
 Q    227 129 128     1.591975104080    52.61587616   230.41531814
 Q     47  20   6     6.878343544810   130.20723602   181.74850512
 Q    230  47  20     2.885841361347    94.58048963   276.86655622
 Q    230  47  20     1.584668044233   112.95879375   259.68026813
 Q    139 137  44     3.829575586417   108.12523518   289.09986832
 Q    233 139 137     2.980080737728   150.40942018   258.53948628
 Q    233 139 137     1.574381186427   168.05616293   318.97049598
 Q    230  47  20     6.963480546726    71.78074691    60.86014186
 Q    236 230  47     2.888809698508   151.15728979   115.52024548
 Q    236 230  47     1.524600314237   171.19578558   158.24066993
 Q     99  98  19     4.783807276289   149.72942068   275.86271659
 Q    239  99  98     2.970238330447    65.06309414    64.65806504
 Q    239  99  98     1.597461407932    43.78221653    80.38065621
 Q    178 176 156     3.640899596439   100.52810077    12.13026196
 Q    242 178 176     2.731880021793   162.65861428    64.87673497
 Q    243 242 178     1.554866846727    29.17266015   196.11637345
 Q    170 168 167     4.393359258577    41.52662058    42.45588059
 Q    245 170 168     2.918632919702    94.33639369   279.95366712
 Q    245 170 168     1.600587995533    69.41642902   273.78617623
 Q    212 193 191     6.025974862324    91.48760089   222.63055867
 Q    248 212 193     2.802470865021    93.45630927   291.70658640
 Q    248 212 193     1.536848170515    88.40244190   265.24408320
 Q     78  77  28     4.473944082535   147.93143160   208.32869260
 Q    251  78  77     2.862545271357    82.32439249   215.83634676
 Q    252 251  78     1.549690652735    24.48609445    79.15183626
 Q    192 191 169     5.002494500547   127.43297229   150.55966043
 Q    254 192 191     2.856800944036    96.30650492   329.10937034
 Q    255 254 192     1.550957539883    24.25710473   353.34474788
 Q    183 182 158     4.603413201037   138.46829722   145.45549600
 Q    257 183 182     3.143200287138    67.93368666   240.55032201
 Q    257 183 182     1.677178520965    75.71419401   216.87993043
 Q    134  39  38     5.093083637539   160.83018195   254.95016415
 Q    260 134  39     3.033054597102    70.25632677   351.05727145
 Q    260 134  39     1.631852648684    49.17549190   341.59150667
 Q    167  38  35     5.593525513943    69.94166439   212.50904807
 Q    263 167  38     2.813471587095    51.56048262   152.08513951
 Q    263 167  38     1.566764176769    30.42265507   177.62085396
 Q    110 100  98     4.603180472300   119.96691894    77.19343549
 Q    266 110 100     2.970418667312   124.02323386    78.32238779
 Q    266 110 100     1.600587995533   117.28492319    51.96157845
 Q    121 120 119     4.816429636671   119.84081623   143.88815473
 Q    269 121 120     2.918816444969   141.20851322   240.72434982
 Q    270 269 121     1.586244716688    24.82650440   138.69121979
 Q     80  22  20     3.891459578424    94.44749830    45.69897935
 Q    272  80  22     3.024742662518   159.86114944   258.49316903
 Q    272  80  22     1.629991489779   167.90437057   167.43534094
 Q    217 216 215     3.908399551015   133.28238485   192.27824962
 Q    275 217 216     2.933643863108   128.53766465   190.36431860
 Q    275 217 216     1.585794398803   150.60852078   205.28943192
 Q    238 236 237     3.501147989252   115.32996130   216.01691561
 Q    278 238 236     2.895723985576   143.20337184   221.19167390
 Q    279 278 238     1.597349630903    25.62192060   201.37146285
 Q    279 278 238     5.607489662590   138.08476424   305.54849737
 Q    281 279 278     3.061647947467    68.98570811   237.58110982
 Q    281 279 278     1.675154550467    45.54542384   229.26182283
 Q    276 275 217     3.992379102940    99.02712012   133.40935421
 Q    284 276 275     2.928404882824   105.62514737   226.07345100
 Q    285 284 276     1.608377873968    24.56010886   226.29784281
 Q    285 284 276     3.833536646936   163.52019811   137.66833998
 Q    287 285 284     2.953600235219    84.08406990   236.03859625
 Q    288 287 285     1.559911406599    22.83198287    72.55390687
 Q    107  75  74     4.418323570131    76.09051150   174.99580288
 Q    290 107  75     2.920528791338    65.65273731    90.55293010
 Q    290 107  75     1.617345050027    47.24330775   112.04521129
 Q     38  35  13     3.983065747948   111.23407984   140.99252492
 Q    293  38  35     2.977563220313   109.55120145   347.75754123
 Q    294 293  38     1.623405638645    25.09778529   206.63661818
 Q    101  30  29     4.046573960113   151.39669199   103.58914206
 Q    296 101  30     2.798645486682   123.36017240   343.33088725
 Q    297 296 101     1.571316086932    27.09436089   142.52796144
 Q    149  48  47     4.541716068999   120.06707321   146.70167688
 Q    299 149  48     2.918143462559    82.48170335   282.61656459
 Q    299 149  48     1.598802122736    66.01070650   263.78124171
 Q    274 272 273     4.213114643492    88.05704567   249.12312747
 Q    302 274 272     3.114438372493   156.97630383    30.48808736
 Q    303 302 274     1.641888200743    19.45300927   191.87275176
 Q    134  39  38     4.381964828568   104.32583308   346.29099310
 Q    305 134  39     2.887325911381    86.77203852    86.27749798
 Q    305 134  39     1.606267213833    93.70891792   112.10110383
 Q     77  28  26     3.791056269760    77.18296410    79.96881575
 Q    308  77  28     2.892083698298   140.17317531   103.81522688
 Q    309 308  77     1.570293057577    25.38904443   182.88522620
 Q    239  99  98     3.987501259511    76.40938836   259.94381540
 Q    311 239  99     2.971440369481   157.03577899   338.81872412
 Q    311 239  99     1.596790628390   135.67794957   313.41450479
 Q    165 164 166     7.010985828137   121.14358964    15.51165742
 Q    314 165 164     2.725205238489    78.05688181    74.65730556
 Q    314 165 164     1.466213165422    85.41715484    49.18165519
 Q    287 285 284     4.860308020795   166.99446210   175.72868913
 Q    317 287 289     2.825883090765   157.86363569   286.60275586
 Q    317 287 289     1.549690652735   132.55407887   289.38447481
 Q    216 215 131     7.627567680400    98.41068221   149.54559427
 Q    320 216 215     2.831374843952    27.56802832   152.84419718
 Q    321 320 216     1.552108358132    25.33007119   358.75787101
 Q    280 279 278     3.922035426883    98.97555685   216.07956807
 Q    323 280 279     2.881445089247   149.26024546    90.92193152
 Q    323 280 279     1.606378370348   167.08134105    31.58874961
 Q     66  65  23     4.539789271936   121.73613806   178.58638183
 Q    326  66  65     3.056978841166   111.40156336    18.66165146
 Q    326  66  65     1.594216692214   127.39086097    34.84833661
 Q    210 209 111     4.932366214464    86.13717308    23.40543304
 Q    329 210 209     2.999013831159   114.53250258   217.79405320
 Q    330 329 210     1.618338335832    22.63629155    16.58123013
 Q    281 279 278     4.009293486368    72.52986399     4.21984372
 Q    332 281 279     2.769915676396   102.74940461   298.32911016
 Q    332 281 279     1.538589905240   127.75233625   288.77109881
 Q    105 104  61     5.177056412958    98.29152793   151.19245154
 Q    335 105 104     2.742317540194    42.32523796    64.87894967
 Q    335 105 104     1.526589967357    66.36682116    79.93119855
 Q    161 120 119     4.684424881001   112.74946901    87.48500810
 Q    338 161 120     2.981338699240    96.81388735   148.75930064
 Q    339 338 161     1.609043823017    23.28630074   349.36020272
 Q    144 143 129     4.916303316541   129.32289785   307.00351061
 Q    341 144 143     2.699333388606    67.86537331   232.36750575
 Q    341 144 143     1.500994610566    54.12038624   205.41455887
 Q    157 156 155     4.225471582339   117.54116823   231.77862372
 Q    344 157 156     2.734689019318   135.05321845   126.40365943
 Q    344 157 156     1.526473000727   162.32087038   114.10033445
 Q    257 183 182     4.689796208822    85.67327433    12.78149386
 Q    347 257 183     2.923706202462    61.08854588   233.21574000
 Q    347 257 183     1.600476436864    58.16123769   262.39204595
 Q    290 107  75     4.436552186338   102.41266298    23.94299678
 Q    350 290 107     2.937901252524   132.66715152    37.98246373
 Q    350 290 107     1.584442677234   114.61511327    58.00156682
 Q    286 285 284     3.425047163051    97.82412224   117.26144648
 Q    353 286 285     2.919061127378   134.63391922    21.57103656
 Q    353 286 285     1.604487662295   149.03045006   347.56052914
 Q    120 119  66     4.602133047342   162.61938248    43.50577318
 Q    356 120 119     2.840189855454    63.87350406    25.33948425
 Q    356 120 119     1.558422667994    52.04648694   358.38047278
 Q    190 188  93     3.736739315751    97.75466958    30.06731471
 Q    359 190 188     2.952874713166   164.21855756   188.78168798
 Q    359 190 188     1.612037189246   170.11831369    51.37555926
 Q    262 260 134     4.065371481702   107.14361257   264.26839692
 Q    362 262 260     2.894983958990   124.15876104   295.96315670
 Q    362 262 260     1.591638593574   141.52798182   270.39087382
 Q    321 320 216     4.411610079515   161.54858484   170.58539515
 Q    365 321 320     2.963317143633    98.21363370   125.99879497
 Q    365 321 320     1.606711793751    76.89640991   136.33353832
 Q    141 140 125     4.228048437377   128.75062680   232.51596166
 Q    368 141 140     2.976003689904    68.48027141    61.31798995
 Q    369 368 141     1.601814628098    23.12925719    79.70451203
 Q    215 131  20     4.327018958521    78.07825274   191.80393317
 Q    371 215 131     2.799410980538    93.18904812    85.59039121
 Q    372 371 215     1.562656120874    26.46697504    15.83266222
 Q    279 278 238     4.364490140067    74.38376858    93.15583474
 Q    374 279 278     2.878965359796   152.04665258   123.35800189
 Q    375 374 279     1.540097815343    25.12913260   221.96361387
 Q    210 209 111     5.461570074560   152.57184122   288.39431024
 Q    377 210 209     2.847786561497    60.61778719   227.70304029
 Q    378 377 210     1.537312826057    27.65434892     9.66872065
 Q    371 215 131     4.663681769137    77.45830175   214.64550137
 Q    380 371 215     2.969817501843   108.67365584    24.81294211
 Q    380 371 215     1.582525761932    98.05789763    47.96929431
 Q    126 125  65     4.847027812538    98.16376885   140.00874930
 Q    383 126 125     3.030934568001    69.45717360   245.61126491
 Q    384 383 126     1.636550838171    23.58409120   316.07125211
 Q    111 110 100     3.612986367774   130.71564304   171.55232023
 Q    386 111 110     2.827967424974    73.26625330   170.44349811
 Q    386 111 110     1.559453484556    79.91426172   196.35396203
 Q    163 162 161     3.701307353776   106.34329388   237.14426750
 Q    389 163 162     2.797496853148   133.20644695    89.19392144
 Q    390 389 163     1.534639135425    25.05258607   162.34859664
 Q    151 150 149     3.544735366809   109.31455055   126.93384062
 Q    392 151 150     2.706006004787   153.75245248   197.49350810
 Q    392 151 150     1.526940813487   159.67364821   271.26675558
 Q     64  62  28     3.891276040654    97.50960810   106.44867527
 Q    395  64  62     2.987501030570   128.23007444    61.39710398
 Q    396 395  64     1.585681799350    22.91178686   196.60288300
 Q    165 164 166     3.629897797247   122.23486779   139.80011483
 Q    398 165 164     2.759517840145   102.78242101   225.47641984
 Q    398 165 164     1.520025975177    84.52563910   202.62875378
 Q    147 146  91     4.636611647643    83.21673423    40.08420868
 Q    401 147 146     2.974083145235   163.82797165   305.23276906
 Q    401 147 146     1.632290260021   140.88263385   326.15899558
 Q    116  54  53     3.933763511340   104.68880235    68.69002398
 Q    404 116  54     2.957406305889    94.33414505    62.08667821
 Q    405 404 116     1.610707491036    25.11586737   335.99308801
 Q    386 111 110     4.201698865273   149.82539703   280.12748787
 Q    407 386 111     2.841509748572    87.70125079   174.74653294
 Q    407 386 111     1.555900019096    97.56157030   151.81071492
 Q    382 380 371     6.637701714059    99.64835481    61.63071883
 Q    410 382 380     2.877104160144    56.47496147    77.73621107
 Q    410 382 380     1.551648133256    74.41849786    57.34383254
 Q     66  65  23     4.032783603293   138.55366369    89.74396372
 Q    413  66  65     2.940270552609    77.03248544   173.47562362
 Q    413  66  65     1.575854848803    70.60052243   151.04534370
 Q    365 321 320     4.384897652832    99.25275956   299.90571897
 Q    416 365 321     3.042635131960    78.27527881     2.44340338
 Q    416 365 321     1.618669295650    75.07214833    24.51142896
 Q    131  20   6     4.243266316212   131.70216375    57.08904512
 Q    419 131  20     2.910791729022    85.14043508   342.31794611
 Q    419 131  20     1.592984209083    72.16923760   320.57600909
 Q    343 341 144     4.074365240610   120.00497445   289.89641350
 Q    422 343 341     2.810550741942   139.38547635    94.35362019
 Q    422 343 341     1.545190592197   159.11166343    53.19430596
 Q    206 172 171     3.813783840200    92.02031812   157.66682962
 Q    425 206 172     2.913734648364    97.04211038   265.07481992
 Q    425 206 172     1.545190592197    80.38958371   245.79493998
 Q    230  47  20     5.090839432142    98.80400542    17.05135444
 Q    428 230  47     2.970719204426   130.79579477   346.65693382
 Q    429 428 230     1.634585797433    25.06846103   211.04583085
 Q    113 112 111     5.282891557654    95.66967417    13.65037521
 Q    431 113 112     2.814169600919   133.46704065   214.73776262
 Q    431 113 112     1.562541854038   130.82546346   177.67085402
 Q    419 131  20     4.281845875789   129.49029207   153.26806300
 Q    434 419 131     2.970779308200    83.79033032   225.39888388
 Q    435 434 419     1.573587104285    23.10137287   286.78443308
 Q     88  86  42     4.284555522527   159.24900790    60.10865727
 Q    437  88  86     2.977743113571    85.41650468   114.61959520
 Q    437  88  86     1.640800353144    70.23244986   136.97047175
 Q    194 122  92     5.566005398584    75.55404932   227.85813949
 Q    440 194 122     2.934009024265    86.26748675     0.84046598
 Q    440 194 122     1.588044711271   109.74733852     2.33094840
 Q    198 197 147     4.291717411623    81.24204210   256.57863749
 Q    443 198 197     2.941788331048   101.46270037    72.58942714
 Q    444 443 198     1.603819821408    24.01899137   117.90703349
 Q    421 419 131     4.057414079219    84.06969705   230.69872280
 Q    446 421 419     2.904589598316   139.54093684    67.35046192
 Q    447 446 421     1.589393369443    24.57075917   149.21366961
 Q    315 314 165     4.695503642124   106.21482050   286.75582037
 Q    449 315 314     2.875490145989    86.77353109    90.22571853
 Q    449 315 314     1.569610667573    95.22087146   113.42008168
 Q    403 401 147     4.133017258273   125.29402450    47.64241172
 Q    452 403 401     2.983314424199   136.71846687   234.44213275
 Q    452 403 401     1.564369121850   154.56852209   259.09946406
 Q    309 308  77     4.744831009752   155.80789824    48.98005297
 Q    455 309 308     2.902068119241    66.16179249    17.55622147
 Q    456 455 309     1.579815568828    24.57083098   318.49867397
 Q    168 167  38     4.470989797984   148.10502135   146.15299369
 Q    458 168 167     2.893503338022    62.13506693   172.65446102
 Q    459 458 168     1.572679090878    23.95759401    57.01582837
 Q    258 257 183     3.926721769848   114.29464883    96.74787359
 Q    461 258 257     2.900160179653    79.22668156   223.96803346
 Q    462 461 258     1.573019657329    24.59379457   317.03476129
 Q    133 132 131     3.722376763311   102.46244504   151.78158497
 Q    464 133 132     3.024329418079   151.06315732   261.58063661
 Q    465 464 133     1.598690439447    22.50739007   188.19834973
 Q    359 190 188     6.415529773216    75.80871533   226.99359878
 Q    467 359 190     3.104331753293    61.26040956     2.70021615
 Q    468 467 359     1.670351153523    21.91629477   197.11780770
 Q    194 122  92     4.281387150524    67.50313868   320.67088503
 Q    470 194 122     2.813788887572    74.67130943    67.72495271
 Q    470 194 122     1.539634000300    51.27314919    57.54064386
 Q    414 413  66     5.687573388134   111.82391657   125.33912277
 Q    473 414 413     2.954446452433    85.46200065   322.73438081
 Q    474 473 414     1.607711649070    23.54187147   174.69476116
 Q    369 368 141     4.014945427222   161.82583123     6.11636974
 Q    476 369 368     3.047912093547    78.91239670   210.22030451
 Q    477 476 369     1.659842323968    23.70001981    46.27241702
 Q    453 452 403     4.768180108330    97.97411498    57.60768649
 Q    479 453 452     2.881445089247    93.29894423   150.09005668
 Q    480 479 453     1.582638585926    25.82228243    55.42835672
 Q    226 224 103     4.274500364073    80.05644723   146.81119814
 Q    482 226 224     2.639264882179   119.57210106   254.93139379
 Q    483 482 226     1.495870730392    28.96126382   225.23058712
 Q    264 263 167     5.792866000602    90.69174576   226.09089579
 Q    485 264 263     2.955534089981   107.82363634    74.43979956
 Q    485 264 263     1.623625597407   115.86263145    48.42164200
 Q    202 201 200     7.573865808938    88.24851659   121.40889238
 Q    488 202 201     3.062522612410   126.36676395   333.60863446
 Q    488 202 201     1.651862784998   143.86008941   359.18272165
 Q    153 152 122     4.603529560993   121.93202495   345.29653619
 Q    491 153 152     2.862545271357   103.32519272    76.17506573
 Q    491 153 152     1.564483255226    78.43871872    72.59649513
 Q    117 116  54     4.804849344291   149.51204548    87.52382975
 Q    494 117 116     2.902929358341    86.60504579    89.56837870
 Q    494 117 116     1.574040914563   103.95378624    73.61661062
 Q    379 378 377     6.979411261632   124.65723930   112.51576386
 Q    497 379 378     2.832446701569     5.66436935   142.47556341
 Q    497 379 378     1.556703123536    24.82195445   244.07175596
 Q    274 272 273     3.599667880368   118.11997554   149.98927084
 Q    500 274 272     2.949970840588   167.63308062   109.30772590
 Q    501 500 274     1.587819823539    24.87230126   150.58493676
 Q     35  13  10     3.406175660126   122.20399901    62.87728926
 Q    503  35  13     2.814613701406   129.00805657   162.42826007
 Q    504 503  35     1.553373273470    26.67680140   186.35299253
 Q     63  62  28     4.711182381523   151.12146145   274.08197852
 Q    506  63  62     2.983134866910    76.11842656   232.53909523
 Q    507 506  63     1.614250918921    23.52576890   327.14823296
 Q    128 105 104     4.814538608653    68.39018873   278.13390012
 Q    509 128 105     3.000382877011   127.83594690   292.01715864
 Q    509 128 105     1.580719482830   132.04305789   259.08995339
 Q    338 161 120     3.613184041765    95.38126594   353.89269904
 Q    512 338 161     3.127025711920    79.75546456   298.30380837
 Q    512 338 161     1.673021409973    73.38234362   275.48261428
 Q    396 395  64     4.677864272307   155.18162347    56.38692703
 Q    515 396 395     2.948154467754    47.85629727   348.36241520
 Q    516 515 396     1.620102673598    24.71364831   315.72932343
 Q    440 194 122     3.546900675182   121.14754364    92.50921255
 Q    518 440 194     2.934556680803   100.60674137    38.05601609
 Q    519 518 440     1.595783930405    24.47663609   183.56572018
 Q    470 194 122     3.562221480744   130.70757589   282.51221902
 Q    521 470 194     2.891713242879   105.65954085   217.48986636
 Q    522 521 470     1.568700352480    26.70267329     8.59090213
 Q    467 359 190     5.490784560597   117.59395857   118.06003691
 Q    524 467 359     2.923278675206   111.09452581   254.16565195
 Q    524 467 359     1.593320435394   107.17451899   226.48705923
 Q     79  77  28     4.625855041118   154.32399151    89.43097459
 Q    527  79  77     2.805018218967    81.06243293    97.64012471
 Q    527  79  77     1.553832987381    58.00391271   111.45986517
 Q    491 153 152     4.132023500418   107.30317132   230.95510300
 Q    530 491 153     2.879957507791    96.23299841   103.79339347
 Q    531 530 491     1.569951899651    26.17295796   344.56591762
 Q     91  89  59     4.859279275303   157.66973618    43.75085046
 Q    533  91  89     3.050898320296   131.14079402   316.29998911
 Q    534 533  91     1.632290260021    22.29255935   100.01803416
 Q     50  20   6     4.018101709027   133.60436694   326.22657242
 Q    536  50  20     2.912447487058   137.59882871   212.30040997
 Q    537 536  50     1.591077584570    25.19305241   215.42321235
 Q    402 401 147     3.845023865397   100.13331419   338.25569567
 Q    539 402 401     2.941788331048   125.67883789   170.42392489
 Q    539 402 401     1.605488902743   141.47549424   197.87240229
 Q    444 443 198     4.770838092620   120.19594572   326.92983426
 Q    542 444 443     2.929136465851    73.83444450   169.05897089
 Q    542 444 443     1.583991847042    52.81809936   159.11790661
 Q    214 212 193     3.531968414315    80.88744457   231.05552719
 Q    545 214 212     2.845528503871   145.20278016    35.04124363
 Q    545 214 212     1.567106028661   167.60131166     0.14814894
 Q    514 512 338     3.823322756836   116.58829315   265.82975632
 Q    548 514 512     2.949486583870   156.32651967   141.60788947
 Q    549 548 514     1.590291839481    27.34623189   203.41258515
 Q    397 396 395     3.864154953446   101.29628239   133.87473251
 Q    551 397 396     3.091536510310   135.92643023   137.37793277
 Q    551 397 396     1.670458045735   144.22464570   104.35409915
 Q    246 245 170     4.095564522707   157.36137964   236.05194736
 Q    554 246 245     3.022321427070    73.66820248   260.93972289
 Q    555 554 246     1.593656590770    20.75978321    54.41339533
 Q    489 488 202     4.700634407059   108.84311776   353.46564343
 Q    557 489 488     3.023620867639    73.30304750   234.92343461
 Q    558 557 489     1.566536234063    23.12626362     9.25704558
 Q    175 173 131     3.677447841841   114.66804025   108.45987361
 Q    560 175 173     3.004902244934   135.07376657   161.90247262
 Q    561 560 175     1.615135561222    23.60004376   168.56985935
 Q    288 287 285     4.277840796634   148.06001786   198.83854710
 Q    563 288 287     3.006803104489    75.29360594    24.09791685
 Q    564 563 288     1.633711687318    23.08712680    79.55746186
 Q    130 129 128     3.760032684112    92.94770006   118.36361706
 Q    566 130 129     2.925781874789   158.09522556   147.27908368
 Q    566 130 129     1.595224379236   162.72842459   227.06749990
 Q    372 371 215     3.997116984668   108.42592945   328.73935281
 Q    569 372 371     3.034761321274   113.88530375   277.25639017
 Q    570 569 372     1.628895697057    22.44548728   218.03746496
 Q     48  47  20     4.604305218886   134.51163371   198.13632768
 Q    572  48  47     2.832131491438    57.39739083   212.75391560
 Q    573 572  48     1.556817818922    24.59032173   301.77562934
 Q    346 344 157     4.909979813771    83.35410701   277.02974164
 Q    575 346 344     2.772814931837   159.86770189   103.57230972
 Q    576 575 346     1.539634000300    26.24883914    39.65409078
 Q    142 141 140     3.792374799792    89.15988581   176.05308605
 Q    578 142 141     2.807626858161   150.57135224    86.40372205
 Q    578 142 141     1.542646305386   176.17521059    71.40310088
 Q    461 258 257     4.480763424103   152.20376598    25.91634670
 Q    581 461 258     2.999609145262    64.68756276   310.62368107
 Q    581 461 258     1.631414919961    45.70230471   327.72605691
 Q    290 107  75     4.286097171740   107.98730241   308.88019654
 Q    584 290 107     2.930355365020    81.95205221   164.15775837
 Q    585 584 290     1.601814628098    25.35563035   310.56519092
 Q     71  16  15     4.264714579512    87.72470345    36.08973542
 Q    587  71  16     2.968374207978   134.93460536    68.80348006
 Q    588 587  71     1.597684938529    24.04529597   158.28141522
 Q    535 534 533     3.798960585496   102.04621644   165.05488046
 Q    590 535 534     2.876048945699   150.61688026    63.99608875
 Q    591 590 535     1.551878262755    23.97635360   173.76631396
 Q    234 233 139     4.561917874289   157.30541831   289.22673627
 Q    593 234 233     3.174177436669    60.78260831    99.41894003
 Q    594 593 234     1.688742845484    20.79204200   309.40281420
 Q    283 281 279     3.898152792989   104.75770471   299.29821025
 Q    596 283 281     2.877724693778   159.93276082    15.41646428
 Q    597 596 283     1.537428968000    25.84580237    83.84412157
 Q     99  98  19     3.992200204855   131.50005119    75.21076976
 Q    599  99  98     2.809343419697    80.93730039    87.69846800
 Q    599  99  98     1.539981874679    90.71555364    62.85581707
 Q    212 193 191     4.021743909792   134.74848072   194.60248803
 Q    602 212 193     2.946639968436   132.70275218   261.78539013
 Q    602 212 193     1.615356646099   130.21941604   228.90039123
 Q    416 365 321     3.900213454333   121.20333726   233.89943544
 Q    605 416 365     2.994306688881    78.78756206   354.09541582
 Q    605 416 365     1.631524363152    60.50928378   337.57911634
 Q    487 485 264     3.711808904172   109.07419368   248.88490266
 Q    608 487 485     2.847911956647   128.80883449   307.90120577
 Q    608 487 485     1.588269567161   153.63897800   326.27695678
 Q     93  92  31     4.444031627759   150.70894031    13.40028259
 Q    611  93  92     2.839623999167    74.51284129   274.84933378
 Q    612 611  93     1.548883912297    26.29411222   307.70380426
 Q    462 461 258     3.690050177958    86.10244602   217.23600279
 Q    614 462 461     2.932730761297   104.35039390   232.48757050
 Q    614 462 461     1.572452005599    87.77085999   214.56215127
 Q    208 206 172     3.836376769695    91.62358844   214.75376780
 Q    617 208 206     2.919856203598   111.71539997   248.78538347
 Q    618 617 208     1.581622880237    25.31680644   205.29688770
 Q    481 480 479     3.616690957240   114.30393655   174.82331147
 Q    620 481 480     3.063513597454   145.76238046    13.06254420
 Q    621 620 481     1.640691528713    22.06652788   186.75845412
 Q    211 210 209     3.585752226917   103.53611447   125.90559432
 Q    623 211 210     2.908030037305   159.32846234    24.30775230
 Q    623 211 210     1.593656590770   173.98460978   177.18026544
 Q    208 206 172     4.025870710686   110.57533565   300.10217613
 Q    626 208 206     2.806863604957   151.09366745   149.56833168
 Q    626 208 206     1.533358765792   168.14914710   210.99483234
 Q    350 290 107     4.467673884174   125.97855269   252.14214905
 Q    629 350 290     2.837485301480   110.40517631    89.79938219
 Q    629 350 290     1.567903393219   103.55652257   116.37494261

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
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Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
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Atom 148Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
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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
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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
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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
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Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
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Atom 187Q    basis set group =>   4
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Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
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Atom 194Q    basis set group =>   4
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Atom 196Q    basis set group =>   4
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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
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Atom 231Q    basis set group =>   4
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Atom 251Q    basis set group =>   4
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Atom 256Q    basis set group =>   4
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Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4

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

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

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

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

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



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


Reading SHARK input file final097.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    631
Number of basis functions                   ...   2772
Number of shells                            ...   1108
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2463
   # of shells in Aux-J                     ...    865
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    248520
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    295704
          la=0 lb=0:  65521 shell pairs
          la=1 lb=0:  71150 shell pairs
          la=1 lb=1:  19425 shell pairs
          la=2 lb=0:  37159 shell pairs
          la=2 lb=1:  21164 shell pairs
          la=2 lb=2:   5642 shell pairs
          la=3 lb=0:  14572 shell pairs
          la=3 lb=1:   8482 shell pairs
          la=3 lb=2:   4491 shell pairs
          la=3 lb=3:    914 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5267.830560931959 Eh

SHARK setup successfully completed in   8.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 348.9 MB


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

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


General Settings:
 Integral files         IntName         .... final097.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5267.8305609320 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.446e-06
Time for diagonalization                   ...    1.055 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.242 sec
Total time needed                          ...    2.339 sec

Time for model grid setup =    1.998 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 (   2.5 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    339.985012417
     EX              =   -294.838369604
     EC              =    -11.642587695
     EX+EC           =   -306.480957298
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.5 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   437229
Total number of batches                      ...     6995
Average number of points per batch           ...       62
Average number of grid points per atom       ...      693
Time for grid setup =    7.007 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                  ...    55528
Total number of batches                      ...     1076
Average number of points per batch           ...       51
Average number of grid points per atom       ...       88
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                  ...   120949
Total number of batches                      ...     2057
Average number of points per batch           ...       58
Average number of grid points per atom       ...      192
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                  ...   258513
Total number of batches                      ...     4209
Average number of points per batch           ...       61
Average number of grid points per atom       ...      410
UseSFitting                                  ... on

Time for X-Grid setup             =   12.979 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.205 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2692.8020392081   0.000000000000 2.10433834  0.00157133  0.3868547 0.7000
  1  -2694.2695975406  -1.467558332533 1.57235043  0.00116621  0.1507491 0.7000
                               ***Turning on DIIS***
  2  -2694.7419986480  -0.472401107441 0.74541507  0.00082366  0.0381570 0.0000
  3  -2695.5861478670  -0.844149218958 1.45071725  0.00103802  0.0889665 0.0000
  4  -2695.7466613575  -0.160513490478 0.31405427  0.00023988  0.0175332 0.0000
  5  -2695.7519597262  -0.005298368708 0.07690924  0.00006307  0.0053588 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  -2695.75230492  -0.0003451899  0.000180  0.000180  0.003686  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2695.75241195  -0.0001070354  0.000104  0.000372  0.011973  0.000041
  8  -2695.75241324  -0.0000012849  0.000114  0.000094  0.009565  0.000010
  9  -2695.75241994  -0.0000067085  0.000019  0.000058  0.010095  0.000011
 10  -2695.75241999  -0.0000000457  0.000015  0.000013  0.005250  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Old exchange energy                            =    -59.942680632 Eh
New exchange energy                            =    -59.942600043 Eh
Exchange energy change after final integration =      0.000080589 Eh
Total energy after final integration           =  -2695.752339546 Eh
Final COS-X integration done in                =    85.962 sec

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

Total Energy       :        -2695.75233955 Eh          -73355.15046 eV

Components:
Nuclear Repulsion  :         5267.83056093 Eh          143344.95708 eV
Electronic Energy  :        -7963.58290048 Eh         -216700.10754 eV
One Electron Energy:       -14321.26191076 Eh         -389701.34863 eV
Two Electron Energy:         6357.67901029 Eh          173001.24108 eV
Max COSX asymmetry :            0.00001873 Eh               0.00051 eV

Virial components:
Potential Energy   :        -5207.90095507 Eh         -141714.18960 eV
Kinetic Energy     :         2512.14861552 Eh           68359.03913 eV
Virial Ratio       :            2.07308633


DFT components:
N(Alpha)           :      169.999926401351 electrons
N(Beta)            :      169.999926401351 electrons
N(Total)           :      339.999852802703 electrons
E(X)               :     -238.739916163287 Eh       
E(C)               :      -13.799284035324 Eh       
E(XC)              :     -252.539200198610 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.4445e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.5495e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8152e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2981e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    8.7845e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final097.orca.gbw) ****
             **** DENSITY final097.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final097.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final097.orca.gbw) ****
             **** DENSITY final097.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.192372      -522.2510 
   1   2.0000     -19.178875      -521.8837 
   2   2.0000     -19.175659      -521.7962 
   3   2.0000     -19.172903      -521.7212 
   4   2.0000     -19.167549      -521.5755 
   5   2.0000     -19.165597      -521.5224 
   6   2.0000     -19.164562      -521.4942 
   7   2.0000     -19.163627      -521.4688 
   8   2.0000     -19.163123      -521.4551 
   9   2.0000     -19.160509      -521.3839 
  10   2.0000     -19.159423      -521.3544 
  11   2.0000     -19.156994      -521.2883 
  12   2.0000     -19.154139      -521.2106 
  13   2.0000     -19.154031      -521.2077 
  14   2.0000     -19.151162      -521.1296 
  15   2.0000     -19.150300      -521.1062 
  16   2.0000     -19.146642      -521.0066 
  17   2.0000     -19.144189      -520.9399 
  18   2.0000     -19.143821      -520.9299 
  19   2.0000     -19.143085      -520.9098 
  20   2.0000     -19.141172      -520.8578 
  21   2.0000     -19.140896      -520.8503 
  22   2.0000     -19.131727      -520.6008 
  23   2.0000     -19.126992      -520.4719 
  24   2.0000     -19.126772      -520.4659 
  25   2.0000     -19.126514      -520.4589 
  26   2.0000     -19.126051      -520.4463 
  27   2.0000     -19.123213      -520.3691 
  28   2.0000     -19.113349      -520.1007 
  29   2.0000     -19.102878      -519.8157 
  30   2.0000     -19.101633      -519.7819 
  31   2.0000     -10.235072      -278.5105 
  32   2.0000     -10.210163      -277.8327 
  33   2.0000     -10.184659      -277.1387 
  34   2.0000     -10.175730      -276.8957 
  35   2.0000      -1.076581       -29.2953 
  36   2.0000      -1.075854       -29.2755 
  37   2.0000      -1.068356       -29.0714 
  38   2.0000      -1.059812       -28.8390 
  39   2.0000      -1.058429       -28.8013 
  40   2.0000      -1.054722       -28.7004 
  41   2.0000      -1.050682       -28.5905 
  42   2.0000      -1.049386       -28.5553 
  43   2.0000      -1.048349       -28.5270 
  44   2.0000      -1.047811       -28.5124 
  45   2.0000      -1.047140       -28.4941 
  46   2.0000      -1.045839       -28.4587 
  47   2.0000      -1.038897       -28.2698 
  48   2.0000      -1.038145       -28.2494 
  49   2.0000      -1.035401       -28.1747 
  50   2.0000      -1.035268       -28.1711 
  51   2.0000      -1.032356       -28.0918 
  52   2.0000      -1.030021       -28.0283 
  53   2.0000      -1.026775       -27.9400 
  54   2.0000      -1.026173       -27.9236 
  55   2.0000      -1.024459       -27.8769 
  56   2.0000      -1.021282       -27.7905 
  57   2.0000      -1.019553       -27.7434 
  58   2.0000      -1.013672       -27.5834 
  59   2.0000      -1.012337       -27.5471 
  60   2.0000      -1.005197       -27.3528 
  61   2.0000      -0.998830       -27.1796 
  62   2.0000      -0.992901       -27.0182 
  63   2.0000      -0.987633       -26.8749 
  64   2.0000      -0.980860       -26.6906 
  65   2.0000      -0.977430       -26.5972 
  66   2.0000      -0.803014       -21.8511 
  67   2.0000      -0.733934       -19.9714 
  68   2.0000      -0.653236       -17.7755 
  69   2.0000      -0.604406       -16.4467 
  70   2.0000      -0.592808       -16.1311 
  71   2.0000      -0.588032       -16.0012 
  72   2.0000      -0.584751       -15.9119 
  73   2.0000      -0.580955       -15.8086 
  74   2.0000      -0.577785       -15.7223 
  75   2.0000      -0.576736       -15.6938 
  76   2.0000      -0.569996       -15.5104 
  77   2.0000      -0.569303       -15.4915 
  78   2.0000      -0.565787       -15.3958 
  79   2.0000      -0.563867       -15.3436 
  80   2.0000      -0.563645       -15.3376 
  81   2.0000      -0.560392       -15.2490 
  82   2.0000      -0.558547       -15.1988 
  83   2.0000      -0.557591       -15.1728 
  84   2.0000      -0.555244       -15.1090 
  85   2.0000      -0.548339       -14.9211 
  86   2.0000      -0.544495       -14.8165 
  87   2.0000      -0.543129       -14.7793 
  88   2.0000      -0.540731       -14.7140 
  89   2.0000      -0.533815       -14.5258 
  90   2.0000      -0.533455       -14.5160 
  91   2.0000      -0.532406       -14.4875 
  92   2.0000      -0.531327       -14.4581 
  93   2.0000      -0.530747       -14.4424 
  94   2.0000      -0.521673       -14.1954 
  95   2.0000      -0.519870       -14.1464 
  96   2.0000      -0.517022       -14.0689 
  97   2.0000      -0.515217       -14.0198 
  98   2.0000      -0.513990       -13.9864 
  99   2.0000      -0.495463       -13.4822 
 100   2.0000      -0.494301       -13.4506 
 101   2.0000      -0.482521       -13.1301 
 102   2.0000      -0.473749       -12.8914 
 103   2.0000      -0.473320       -12.8797 
 104   2.0000      -0.466832       -12.7031 
 105   2.0000      -0.462099       -12.5744 
 106   2.0000      -0.458844       -12.4858 
 107   2.0000      -0.456744       -12.4286 
 108   2.0000      -0.450367       -12.2551 
 109   2.0000      -0.446311       -12.1447 
 110   2.0000      -0.445973       -12.1356 
 111   2.0000      -0.441839       -12.0230 
 112   2.0000      -0.440791       -11.9945 
 113   2.0000      -0.439077       -11.9479 
 114   2.0000      -0.437051       -11.8928 
 115   2.0000      -0.431702       -11.7472 
 116   2.0000      -0.430723       -11.7206 
 117   2.0000      -0.427093       -11.6218 
 118   2.0000      -0.423682       -11.5290 
 119   2.0000      -0.421473       -11.4689 
 120   2.0000      -0.417349       -11.3566 
 121   2.0000      -0.413648       -11.2559 
 122   2.0000      -0.412364       -11.2210 
 123   2.0000      -0.408943       -11.1279 
 124   2.0000      -0.407349       -11.0845 
 125   2.0000      -0.405411       -11.0318 
 126   2.0000      -0.400706       -10.9038 
 127   2.0000      -0.399593       -10.8735 
 128   2.0000      -0.396885       -10.7998 
 129   2.0000      -0.389923       -10.6103 
 130   2.0000      -0.382941       -10.4204 
 131   2.0000      -0.380973       -10.3668 
 132   2.0000      -0.378256       -10.2929 
 133   2.0000      -0.376557       -10.2466 
 134   2.0000      -0.373729       -10.1697 
 135   2.0000      -0.371311       -10.1039 
 136   2.0000      -0.370687       -10.0869 
 137   2.0000      -0.370143       -10.0721 
 138   2.0000      -0.369874       -10.0648 
 139   2.0000      -0.367731       -10.0065 
 140   2.0000      -0.366136        -9.9631 
 141   2.0000      -0.364199        -9.9103 
 142   2.0000      -0.362777        -9.8717 
 143   2.0000      -0.360002        -9.7962 
 144   2.0000      -0.356810        -9.7093 
 145   2.0000      -0.355844        -9.6830 
 146   2.0000      -0.355420        -9.6715 
 147   2.0000      -0.354138        -9.6366 
 148   2.0000      -0.349845        -9.5198 
 149   2.0000      -0.348279        -9.4771 
 150   2.0000      -0.347001        -9.4424 
 151   2.0000      -0.344568        -9.3762 
 152   2.0000      -0.342837        -9.3291 
 153   2.0000      -0.341668        -9.2973 
 154   2.0000      -0.340100        -9.2546 
 155   2.0000      -0.338195        -9.2028 
 156   2.0000      -0.333214        -9.0672 
 157   2.0000      -0.331513        -9.0209 
 158   2.0000      -0.329503        -8.9662 
 159   2.0000      -0.327829        -8.9207 
 160   2.0000      -0.326596        -8.8871 
 161   2.0000      -0.323422        -8.8008 
 162   2.0000      -0.321946        -8.7606 
 163   2.0000      -0.316070        -8.6007 
 164   2.0000      -0.311374        -8.4729 
 165   2.0000      -0.305097        -8.3021 
 166   2.0000      -0.299038        -8.1372 
 167   2.0000      -0.295653        -8.0451 
 168   2.0000      -0.291790        -7.9400 
 169   2.0000      -0.288142        -7.8407 
 170   0.0000      -0.049655        -1.3512 
 171   0.0000      -0.026935        -0.7329 
 172   0.0000      -0.022810        -0.6207 
 173   0.0000      -0.019106        -0.5199 
 174   0.0000      -0.007951        -0.2164 
 175   0.0000       0.000058         0.0016 
 176   0.0000       0.004334         0.1179 
 177   0.0000       0.009523         0.2591 
 178   0.0000       0.012946         0.3523 
 179   0.0000       0.016667         0.4535 
 180   0.0000       0.022319         0.6073 
 181   0.0000       0.026381         0.7179 
 182   0.0000       0.029576         0.8048 
 183   0.0000       0.032873         0.8945 
 184   0.0000       0.038423         1.0456 
 185   0.0000       0.043488         1.1834 
 186   0.0000       0.048509         1.3200 
 187   0.0000       0.050084         1.3629 
 188   0.0000       0.053739         1.4623 
 189   0.0000       0.058767         1.5991 
 190   0.0000       0.059408         1.6166 
 191   0.0000       0.063227         1.7205 
 192   0.0000       0.066359         1.8057 
 193   0.0000       0.068423         1.8619 
 194   0.0000       0.068912         1.8752 
 195   0.0000       0.071464         1.9446 
 196   0.0000       0.073396         1.9972 
 197   0.0000       0.075498         2.0544 
 198   0.0000       0.078777         2.1436 
 199   0.0000       0.080918         2.2019 
 200   0.0000       0.083166         2.2631 
 201   0.0000       0.084942         2.3114 
 202   0.0000       0.087498         2.3809 
 203   0.0000       0.090459         2.4615 
 204   0.0000       0.093038         2.5317 
 205   0.0000       0.096629         2.6294 
 206   0.0000       0.097750         2.6599 
 207   0.0000       0.099566         2.7093 
 208   0.0000       0.101515         2.7624 
 209   0.0000       0.102473         2.7884 
 210   0.0000       0.104084         2.8323 
 211   0.0000       0.105443         2.8692 
 212   0.0000       0.107964         2.9379 
 213   0.0000       0.108934         2.9642 
 214   0.0000       0.109467         2.9787 
 215   0.0000       0.111464         3.0331 
 216   0.0000       0.113225         3.0810 
 217   0.0000       0.114990         3.1290 
 218   0.0000       0.116591         3.1726 
 219   0.0000       0.117893         3.2080 
 220   0.0000       0.121150         3.2967 
 221   0.0000       0.123325         3.3558 
 222   0.0000       0.124764         3.3950 
 223   0.0000       0.125511         3.4153 
 224   0.0000       0.127418         3.4672 
 225   0.0000       0.128961         3.5092 
 226   0.0000       0.130230         3.5438 
 227   0.0000       0.131077         3.5668 
 228   0.0000       0.132171         3.5966 
 229   0.0000       0.133917         3.6441 
 230   0.0000       0.135842         3.6965 
 231   0.0000       0.137051         3.7293 
 232   0.0000       0.139896         3.8068 
 233   0.0000       0.141232         3.8431 
 234   0.0000       0.142295         3.8721 
 235   0.0000       0.144034         3.9194 
 236   0.0000       0.145564         3.9610 
 237   0.0000       0.147077         4.0022 
 238   0.0000       0.148726         4.0470 
 239   0.0000       0.150942         4.1073 
 240   0.0000       0.151894         4.1332 
 241   0.0000       0.152711         4.1555 
 242   0.0000       0.155287         4.2256 
 243   0.0000       0.156053         4.2464 
 244   0.0000       0.158626         4.3164 
 245   0.0000       0.160670         4.3720 
 246   0.0000       0.161170         4.3856 
 247   0.0000       0.161948         4.4068 
 248   0.0000       0.163021         4.4360 
 249   0.0000       0.164302         4.4709 
 250   0.0000       0.166054         4.5185 
 251   0.0000       0.168794         4.5931 
 252   0.0000       0.169508         4.6125 
 253   0.0000       0.170969         4.6523 
 254   0.0000       0.172123         4.6837 
 255   0.0000       0.173947         4.7333 
 256   0.0000       0.174515         4.7488 
 257   0.0000       0.177325         4.8253 
 258   0.0000       0.177595         4.8326 
 259   0.0000       0.179406         4.8819 
 260   0.0000       0.180354         4.9077 
 261   0.0000       0.181277         4.9328 
 262   0.0000       0.183712         4.9990 
 263   0.0000       0.184057         5.0084 
 264   0.0000       0.186971         5.0877 
 265   0.0000       0.189486         5.1562 
 266   0.0000       0.190397         5.1810 
 267   0.0000       0.191379         5.2077 
 268   0.0000       0.193657         5.2697 
 269   0.0000       0.194516         5.2931 
 270   0.0000       0.195591         5.3223 
 271   0.0000       0.198070         5.3898 
 272   0.0000       0.199173         5.4198 
 273   0.0000       0.200315         5.4509 
 274   0.0000       0.201496         5.4830 
 275   0.0000       0.202094         5.4993 
 276   0.0000       0.203933         5.5493 
 277   0.0000       0.205884         5.6024 
 278   0.0000       0.207680         5.6513 
 279   0.0000       0.207910         5.6575 
 280   0.0000       0.210075         5.7164 
 281   0.0000       0.210474         5.7273 
 282   0.0000       0.212804         5.7907 
 283   0.0000       0.213555         5.8111 
 284   0.0000       0.214180         5.8281 
 285   0.0000       0.215901         5.8750 
 286   0.0000       0.216755         5.8982 
 287   0.0000       0.219565         5.9747 
 288   0.0000       0.220174         5.9912 
 289   0.0000       0.223684         6.0868 
 290   0.0000       0.224061         6.0970 
 291   0.0000       0.225936         6.1480 
 292   0.0000       0.226431         6.1615 
 293   0.0000       0.229790         6.2529 
 294   0.0000       0.230498         6.2722 
 295   0.0000       0.232670         6.3313 
 296   0.0000       0.232921         6.3381 
 297   0.0000       0.235400         6.4056 
 298   0.0000       0.235748         6.4150 
 299   0.0000       0.237040         6.4502 
 300   0.0000       0.238543         6.4911 
 301   0.0000       0.241815         6.5801 
 302   0.0000       0.243358         6.6221 
 303   0.0000       0.243525         6.6267 
 304   0.0000       0.246078         6.6961 
 305   0.0000       0.249521         6.7898 
 306   0.0000       0.250994         6.8299 
 307   0.0000       0.251695         6.8490 
 308   0.0000       0.252532         6.8717 
 309   0.0000       0.254687         6.9304 
 310   0.0000       0.256538         6.9808 
 311   0.0000       0.257582         7.0092 
 312   0.0000       0.258895         7.0449 
 313   0.0000       0.259735         7.0678 
 314   0.0000       0.261186         7.1072 
 315   0.0000       0.263626         7.1736 
 316   0.0000       0.265072         7.2130 
 317   0.0000       0.266606         7.2547 
 318   0.0000       0.267877         7.2893 
 319   0.0000       0.268686         7.3113 
 320   0.0000       0.271349         7.3838 
 321   0.0000       0.272151         7.4056 
 322   0.0000       0.275025         7.4838 
 323   0.0000       0.277480         7.5506 
 324   0.0000       0.278854         7.5880 
 325   0.0000       0.279949         7.6178 
 326   0.0000       0.280904         7.6438 
 327   0.0000       0.282094         7.6762 
 328   0.0000       0.283313         7.7093 
 329   0.0000       0.286886         7.8066 
 330   0.0000       0.288040         7.8380 
 331   0.0000       0.290563         7.9066 
 332   0.0000       0.290740         7.9114 
 333   0.0000       0.293053         7.9744 
 334   0.0000       0.294839         8.0230 
 335   0.0000       0.296387         8.0651 
 336   0.0000       0.298183         8.1140 
 337   0.0000       0.300439         8.1753 
 338   0.0000       0.303494         8.2585 
 339   0.0000       0.303865         8.2686 
 340   0.0000       0.305285         8.3072 
 341   0.0000       0.308792         8.4027 
 342   0.0000       0.310514         8.4495 
 343   0.0000       0.311211         8.4685 
 344   0.0000       0.313733         8.5371 
 345   0.0000       0.316727         8.6186 
 346   0.0000       0.318538         8.6678 
 347   0.0000       0.322353         8.7717 
 348   0.0000       0.323259         8.7963 
 349   0.0000       0.324811         8.8386 
 350   0.0000       0.327983         8.9249 
 351   0.0000       0.328675         8.9437 
 352   0.0000       0.329410         8.9637 
 353   0.0000       0.331871         9.0307 
 354   0.0000       0.336128         9.1465 
 355   0.0000       0.338596         9.2137 
 356   0.0000       0.339670         9.2429 
 357   0.0000       0.342421         9.3178 
 358   0.0000       0.344633         9.3779 
 359   0.0000       0.347601         9.4587 
 360   0.0000       0.347951         9.4682 
 361   0.0000       0.350867         9.5476 
 362   0.0000       0.353390         9.6162 
 363   0.0000       0.354898         9.6573 
 364   0.0000       0.358614         9.7584 
 365   0.0000       0.359599         9.7852 
 366   0.0000       0.360769         9.8170 
 367   0.0000       0.363029         9.8785 
 368   0.0000       0.366477         9.9723 
 369   0.0000       0.369283        10.0487 
 370   0.0000       0.370509        10.0821 
 371   0.0000       0.374435        10.1889 
 372   0.0000       0.376124        10.2349 
 373   0.0000       0.379122        10.3164 
 374   0.0000       0.381534        10.3821 
 375   0.0000       0.385514        10.4904 
 376   0.0000       0.387322        10.5396 
 377   0.0000       0.390066        10.6142 
 378   0.0000       0.392624        10.6838 
 379   0.0000       0.393766        10.7149 
 380   0.0000       0.395522        10.7627 
 381   0.0000       0.398496        10.8436 
 382   0.0000       0.399899        10.8818 
 383   0.0000       0.401493        10.9252 
 384   0.0000       0.402474        10.9519 
 385   0.0000       0.408454        11.1146 
 386   0.0000       0.409140        11.1333 
 387   0.0000       0.411462        11.1964 
 388   0.0000       0.414642        11.2830 
 389   0.0000       0.416342        11.3292 
 390   0.0000       0.417654        11.3649 
 391   0.0000       0.417947        11.3729 
 392   0.0000       0.419365        11.4115 
 393   0.0000       0.422587        11.4992 
 394   0.0000       0.424743        11.5578 
 395   0.0000       0.430357        11.7106 
 396   0.0000       0.430986        11.7277 
 397   0.0000       0.433623        11.7995 
 398   0.0000       0.437035        11.8923 
 399   0.0000       0.438294        11.9266 
 400   0.0000       0.440061        11.9747 
 401   0.0000       0.443606        12.0711 
 402   0.0000       0.445525        12.1234 
 403   0.0000       0.445914        12.1339 
 404   0.0000       0.447514        12.1775 
 405   0.0000       0.449799        12.2397 
 406   0.0000       0.449920        12.2429 
 407   0.0000       0.451239        12.2788 
 408   0.0000       0.454245        12.3606 
 409   0.0000       0.456512        12.4223 
 410   0.0000       0.458394        12.4735 
 411   0.0000       0.462052        12.5731 
 412   0.0000       0.464922        12.6512 
 413   0.0000       0.466934        12.7059 
 414   0.0000       0.468317        12.7436 
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 1266   0.0000       2.423837        65.9560 
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 1296   0.0000       2.511977        68.3544 
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 1298   0.0000       2.520354        68.5823 
 1299   0.0000       2.522503        68.6408 
 1300   0.0000       2.524613        68.6982 
 1301   0.0000       2.526054        68.7374 
 1302   0.0000       2.530270        68.8521 
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 1307   0.0000       2.547478        69.3204 
 1308   0.0000       2.551822        69.4386 
 1309   0.0000       2.552805        69.4654 
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 1312   0.0000       2.563686        69.7615 
 1313   0.0000       2.569524        69.9203 
 1314   0.0000       2.572868        70.0113 
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 1317   0.0000       2.581198        70.2380 
 1318   0.0000       2.587175        70.4006 
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 1324   0.0000       2.605492        70.8990 
 1325   0.0000       2.611872        71.0727 
 1326   0.0000       2.613666        71.1215 
 1327   0.0000       2.616171        71.1896 
 1328   0.0000       2.622335        71.3574 
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 1330   0.0000       2.630459        71.5784 
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 1335   0.0000       2.648029        72.0565 
 1336   0.0000       2.649624        72.0999 
 1337   0.0000       2.654878        72.2429 
 1338   0.0000       2.661972        72.4359 
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 1345   0.0000       2.690224        73.2047 
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 1364   0.0000       2.789953        75.9185 
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 1377   0.0000       2.858444        77.7822 
 1378   0.0000       2.869325        78.0783 
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 1383   0.0000       2.908974        79.1572 
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 1385   0.0000       2.938132        79.9506 
 1386   0.0000       2.962848        80.6232 
 1387   0.0000       2.976097        80.9837 
 1388   0.0000       2.988165        81.3121 
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 1392   0.0000       3.064979        83.4023 
 1393   0.0000       3.071684        83.5848 
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 1395   0.0000       3.122619        84.9708 
 1396   0.0000       3.132504        85.2398 
 1397   0.0000       3.139671        85.4348 
 1398   0.0000       3.155768        85.8728 
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 1400   0.0000       3.182054        86.5881 
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 1404   0.0000       3.217674        87.5574 
 1405   0.0000       3.222621        87.6920 
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 1422   0.0000       3.316694        90.2518 
 1423   0.0000       3.320470        90.3546 
 1424   0.0000       3.328450        90.5717 
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 1530   0.0000       3.656559        99.5000 
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 1545   0.0000       3.698331       100.6367 
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 1547   0.0000       3.707122       100.8759 
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 1738   0.0000       4.190768       114.0366 
 1739   0.0000       4.195210       114.1575 
 1740   0.0000       4.196278       114.1865 
 1741   0.0000       4.197244       114.2128 
 1742   0.0000       4.203783       114.3908 
 1743   0.0000       4.204452       114.4090 
 1744   0.0000       4.207707       114.4975 
 1745   0.0000       4.211447       114.5993 
 1746   0.0000       4.212511       114.6283 
 1747   0.0000       4.214179       114.6736 
 1748   0.0000       4.214773       114.6898 
 1749   0.0000       4.220505       114.8458 
 1750   0.0000       4.224296       114.9489 
 1751   0.0000       4.228326       115.0586 
 1752   0.0000       4.230101       115.1069 
 1753   0.0000       4.233823       115.2082 
 1754   0.0000       4.234613       115.2297 
 1755   0.0000       4.237507       115.3084 
 1756   0.0000       4.242131       115.4342 
 1757   0.0000       4.242552       115.4457 
 1758   0.0000       4.245704       115.5315 
 1759   0.0000       4.251055       115.6771 
 1760   0.0000       4.253534       115.7445 
 1761   0.0000       4.256626       115.8287 
 1762   0.0000       4.259748       115.9136 
 1763   0.0000       4.263254       116.0090 
 1764   0.0000       4.264364       116.0392 
 1765   0.0000       4.269109       116.1684 
 1766   0.0000       4.274316       116.3101 
 1767   0.0000       4.274864       116.3250 
 1768   0.0000       4.277639       116.4005 
 1769   0.0000       4.279673       116.4558 
 1770   0.0000       4.283438       116.5583 
 1771   0.0000       4.285212       116.6065 
 1772   0.0000       4.289731       116.7295 
 1773   0.0000       4.294033       116.8466 
 1774   0.0000       4.297629       116.9444 
 1775   0.0000       4.300212       117.0147 
 1776   0.0000       4.302073       117.0654 
 1777   0.0000       4.305635       117.1623 
 1778   0.0000       4.307932       117.2248 
 1779   0.0000       4.311288       117.3161 
 1780   0.0000       4.313741       117.3829 
 1781   0.0000       4.317435       117.4834 
 1782   0.0000       4.320550       117.5681 
 1783   0.0000       4.325718       117.7088 
 1784   0.0000       4.328437       117.7828 
 1785   0.0000       4.330115       117.8284 
 1786   0.0000       4.331986       117.8793 
 1787   0.0000       4.339931       118.0955 
 1788   0.0000       4.344519       118.2204 
 1789   0.0000       4.345574       118.2491 
 1790   0.0000       4.349333       118.3514 
 1791   0.0000       4.353667       118.4693 
 1792   0.0000       4.356621       118.5497 
 1793   0.0000       4.358139       118.5910 
 1794   0.0000       4.364171       118.7551 
 1795   0.0000       4.370570       118.9293 
 1796   0.0000       4.374825       119.0450 
 1797   0.0000       4.377784       119.1256 
 1798   0.0000       4.383247       119.2742 
 1799   0.0000       4.385030       119.3227 
 1800   0.0000       4.388908       119.4283 
 1801   0.0000       4.393623       119.5566 
 1802   0.0000       4.396312       119.6297 
 1803   0.0000       4.399341       119.7121 
 1804   0.0000       4.404388       119.8495 
 1805   0.0000       4.407775       119.9416 
 1806   0.0000       4.414373       120.1212 
 1807   0.0000       4.418708       120.2392 
 1808   0.0000       4.427762       120.4855 
 1809   0.0000       4.434579       120.6710 
 1810   0.0000       4.438369       120.7742 
 1811   0.0000       4.441512       120.8597 
 1812   0.0000       4.441946       120.8715 
 1813   0.0000       4.450512       121.1046 
 1814   0.0000       4.452200       121.1505 
 1815   0.0000       4.455931       121.2520 
 1816   0.0000       4.459439       121.3475 
 1817   0.0000       4.462559       121.4324 
 1818   0.0000       4.463578       121.4601 
 1819   0.0000       4.470045       121.6361 
 1820   0.0000       4.472146       121.6933 
 1821   0.0000       4.482859       121.9848 
 1822   0.0000       4.487168       122.1020 
 1823   0.0000       4.493461       122.2733 
 1824   0.0000       4.496359       122.3522 
 1825   0.0000       4.502986       122.5325 
 1826   0.0000       4.509123       122.6995 
 1827   0.0000       4.509748       122.7165 
 1828   0.0000       4.515665       122.8775 
 1829   0.0000       4.525341       123.1408 
 1830   0.0000       4.525829       123.1541 
 1831   0.0000       4.526838       123.1815 
 1832   0.0000       4.536599       123.4471 
 1833   0.0000       4.539799       123.5342 
 1834   0.0000       4.546132       123.7065 
 1835   0.0000       4.549116       123.7877 
 1836   0.0000       4.554653       123.9384 
 1837   0.0000       4.557231       124.0086 
 1838   0.0000       4.563371       124.1756 
 1839   0.0000       4.565447       124.2321 
 1840   0.0000       4.569509       124.3427 
 1841   0.0000       4.572997       124.4376 
 1842   0.0000       4.581275       124.6628 
 1843   0.0000       4.589088       124.8754 
 1844   0.0000       4.589899       124.8975 
 1845   0.0000       4.600647       125.1900 
 1846   0.0000       4.605642       125.3259 
 1847   0.0000       4.608469       125.4028 
 1848   0.0000       4.618393       125.6729 
 1849   0.0000       4.618796       125.6838 
 1850   0.0000       4.625695       125.8715 
 1851   0.0000       4.633434       126.0822 
 1852   0.0000       4.641640       126.3054 
 1853   0.0000       4.647619       126.4681 
 1854   0.0000       4.652437       126.5992 
 1855   0.0000       4.654134       126.6454 
 1856   0.0000       4.660043       126.8062 
 1857   0.0000       4.662224       126.8656 
 1858   0.0000       4.669509       127.0638 
 1859   0.0000       4.673203       127.1643 
 1860   0.0000       4.674911       127.2108 
 1861   0.0000       4.681393       127.3872 
 1862   0.0000       4.682201       127.4092 
 1863   0.0000       4.685022       127.4859 
 1864   0.0000       4.687281       127.5474 
 1865   0.0000       4.690391       127.6320 
 1866   0.0000       4.697054       127.8133 
 1867   0.0000       4.698798       127.8608 
 1868   0.0000       4.701016       127.9211 
 1869   0.0000       4.706152       128.0609 
 1870   0.0000       4.708509       128.1250 
 1871   0.0000       4.712049       128.2214 
 1872   0.0000       4.715405       128.3127 
 1873   0.0000       4.717562       128.3714 
 1874   0.0000       4.726216       128.6069 
 1875   0.0000       4.728308       128.6638 
 1876   0.0000       4.730590       128.7259 
 1877   0.0000       4.736994       128.9002 
 1878   0.0000       4.740216       128.9878 
 1879   0.0000       4.741852       129.0324 
 1880   0.0000       4.744254       129.0977 
 1881   0.0000       4.745570       129.1335 
 1882   0.0000       4.750211       129.2598 
 1883   0.0000       4.752429       129.3202 
 1884   0.0000       4.753278       129.3433 
 1885   0.0000       4.757682       129.4631 
 1886   0.0000       4.761235       129.5598 
 1887   0.0000       4.761915       129.5783 
 1888   0.0000       4.763876       129.6317 
 1889   0.0000       4.765220       129.6682 
 1890   0.0000       4.767461       129.7292 
 1891   0.0000       4.769127       129.7745 
 1892   0.0000       4.772338       129.8619 
 1893   0.0000       4.775033       129.9352 
 1894   0.0000       4.776573       129.9772 
 1895   0.0000       4.779865       130.0667 
 1896   0.0000       4.782103       130.1276 
 1897   0.0000       4.784041       130.1804 
 1898   0.0000       4.787302       130.2691 
 1899   0.0000       4.789041       130.3164 
 1900   0.0000       4.790361       130.3523 
 1901   0.0000       4.793832       130.4468 
 1902   0.0000       4.797890       130.5572 
 1903   0.0000       4.802232       130.6754 
 1904   0.0000       4.804910       130.7482 
 1905   0.0000       4.806396       130.7887 
 1906   0.0000       4.808956       130.8584 
 1907   0.0000       4.811632       130.9312 
 1908   0.0000       4.814134       130.9992 
 1909   0.0000       4.815961       131.0490 
 1910   0.0000       4.817712       131.0966 
 1911   0.0000       4.820079       131.1610 
 1912   0.0000       4.822384       131.2237 
 1913   0.0000       4.826097       131.3248 
 1914   0.0000       4.828088       131.3790 
 1915   0.0000       4.831342       131.4675 
 1916   0.0000       4.832869       131.5090 
 1917   0.0000       4.837816       131.6437 
 1918   0.0000       4.839126       131.6793 
 1919   0.0000       4.841518       131.7444 
 1920   0.0000       4.842718       131.7771 
 1921   0.0000       4.847191       131.8988 
 1922   0.0000       4.848614       131.9375 
 1923   0.0000       4.855710       132.1306 
 1924   0.0000       4.856885       132.1625 
 1925   0.0000       4.857785       132.1871 
 1926   0.0000       4.860985       132.2741 
 1927   0.0000       4.864355       132.3658 
 1928   0.0000       4.868345       132.4744 
 1929   0.0000       4.870786       132.5408 
 1930   0.0000       4.873903       132.6256 
 1931   0.0000       4.879429       132.7760 
 1932   0.0000       4.882123       132.8493 
 1933   0.0000       4.886328       132.9638 
 1934   0.0000       4.889050       133.0378 
 1935   0.0000       4.891102       133.0937 
 1936   0.0000       4.893286       133.1531 
 1937   0.0000       4.894840       133.1954 
 1938   0.0000       4.899973       133.3351 
 1939   0.0000       4.901101       133.3657 
 1940   0.0000       4.902768       133.4111 
 1941   0.0000       4.908572       133.5690 
 1942   0.0000       4.916057       133.7727 
 1943   0.0000       4.919203       133.8583 
 1944   0.0000       4.920390       133.8906 
 1945   0.0000       4.922149       133.9385 
 1946   0.0000       4.928860       134.1211 
 1947   0.0000       4.931305       134.1876 
 1948   0.0000       4.934900       134.2854 
 1949   0.0000       4.937471       134.3554 
 1950   0.0000       4.940060       134.4259 
 1951   0.0000       4.946205       134.5931 
 1952   0.0000       4.950766       134.7172 
 1953   0.0000       4.955524       134.8467 
 1954   0.0000       4.960045       134.9697 
 1955   0.0000       4.962866       135.0465 
 1956   0.0000       4.969334       135.2224 
 1957   0.0000       4.970947       135.2663 
 1958   0.0000       4.974473       135.3623 
 1959   0.0000       4.979156       135.4897 
 1960   0.0000       4.981346       135.5493 
 1961   0.0000       4.987317       135.7118 
 1962   0.0000       4.993219       135.8724 
 1963   0.0000       4.994534       135.9082 
 1964   0.0000       5.000028       136.0577 
 1965   0.0000       5.001467       136.0968 
 1966   0.0000       5.006456       136.2326 
 1967   0.0000       5.012560       136.3987 
 1968   0.0000       5.013523       136.4249 
 1969   0.0000       5.016420       136.5037 
 1970   0.0000       5.022932       136.6809 
 1971   0.0000       5.025184       136.7422 
 1972   0.0000       5.026165       136.7689 
 1973   0.0000       5.034573       136.9977 
 1974   0.0000       5.037501       137.0774 
 1975   0.0000       5.040400       137.1563 
 1976   0.0000       5.045512       137.2954 
 1977   0.0000       5.052494       137.4854 
 1978   0.0000       5.053640       137.5165 
 1979   0.0000       5.059881       137.6864 
 1980   0.0000       5.061362       137.7267 
 1981   0.0000       5.065528       137.8400 
 1982   0.0000       5.068830       137.9299 
 1983   0.0000       5.073948       138.0691 
 1984   0.0000       5.074447       138.0827 
 1985   0.0000       5.079208       138.2123 
 1986   0.0000       5.081279       138.2686 
 1987   0.0000       5.086042       138.3982 
 1988   0.0000       5.089115       138.4819 
 1989   0.0000       5.093570       138.6031 
 1990   0.0000       5.103127       138.8631 
 1991   0.0000       5.104977       138.9135 
 1992   0.0000       5.108574       139.0114 
 1993   0.0000       5.112637       139.1219 
 1994   0.0000       5.119052       139.2965 
 1995   0.0000       5.120186       139.3273 
 1996   0.0000       5.123404       139.4149 
 1997   0.0000       5.123812       139.4260 
 1998   0.0000       5.130636       139.6117 
 1999   0.0000       5.133855       139.6993 
 2000   0.0000       5.135080       139.7326 
 2001   0.0000       5.144554       139.9904 
 2002   0.0000       5.149659       140.1293 
 2003   0.0000       5.154889       140.2717 
 2004   0.0000       5.157611       140.3457 
 2005   0.0000       5.159172       140.3882 
 2006   0.0000       5.164675       140.5379 
 2007   0.0000       5.166227       140.5802 
 2008   0.0000       5.172566       140.7527 
 2009   0.0000       5.179804       140.9496 
 2010   0.0000       5.185634       141.1083 
 2011   0.0000       5.186736       141.1383 
 2012   0.0000       5.192972       141.3080 
 2013   0.0000       5.194613       141.3526 
 2014   0.0000       5.199353       141.4816 
 2015   0.0000       5.201247       141.5331 
 2016   0.0000       5.203922       141.6059 
 2017   0.0000       5.209301       141.7523 
 2018   0.0000       5.215353       141.9170 
 2019   0.0000       5.216361       141.9444 
 2020   0.0000       5.226061       142.2084 
 2021   0.0000       5.233323       142.4060 
 2022   0.0000       5.237692       142.5248 
 2023   0.0000       5.240214       142.5935 
 2024   0.0000       5.251311       142.8954 
 2025   0.0000       5.256973       143.0495 
 2026   0.0000       5.259758       143.1253 
 2027   0.0000       5.266430       143.3069 
 2028   0.0000       5.268291       143.3575 
 2029   0.0000       5.270597       143.4202 
 2030   0.0000       5.281452       143.7156 
 2031   0.0000       5.283917       143.7827 
 2032   0.0000       5.284698       143.8039 
 2033   0.0000       5.285606       143.8287 
 2034   0.0000       5.295069       144.0862 
 2035   0.0000       5.300066       144.2221 
 2036   0.0000       5.302930       144.3000 
 2037   0.0000       5.308461       144.4506 
 2038   0.0000       5.312500       144.5605 
 2039   0.0000       5.326194       144.9331 
 2040   0.0000       5.328268       144.9895 
 2041   0.0000       5.336454       145.2123 
 2042   0.0000       5.346374       145.4822 
 2043   0.0000       5.350634       145.5982 
 2044   0.0000       5.354715       145.7092 
 2045   0.0000       5.359459       145.8383 
 2046   0.0000       5.368838       146.0935 
 2047   0.0000       5.383851       146.5020 
 2048   0.0000       5.387366       146.5977 
 2049   0.0000       5.389339       146.6514 
 2050   0.0000       5.398966       146.9133 
 2051   0.0000       5.405351       147.0871 
 2052   0.0000       5.426126       147.6524 
 2053   0.0000       5.435648       147.9115 
 2054   0.0000       5.436454       147.9334 
 2055   0.0000       5.445527       148.1803 
 2056   0.0000       5.452939       148.3820 
 2057   0.0000       5.457646       148.5101 
 2058   0.0000       5.473144       148.9318 
 2059   0.0000       5.476954       149.0355 
 2060   0.0000       5.486134       149.2853 
 2061   0.0000       5.491627       149.4348 
 2062   0.0000       5.504288       149.7793 
 2063   0.0000       5.508642       149.8978 
 2064   0.0000       5.519785       150.2010 
 2065   0.0000       5.520986       150.2337 
 2066   0.0000       5.531574       150.5218 
 2067   0.0000       5.541107       150.7812 
 2068   0.0000       5.559144       151.2720 
 2069   0.0000       5.577334       151.7670 
 2070   0.0000       5.588623       152.0742 
 2071   0.0000       5.611542       152.6978 
 2072   0.0000       5.614347       152.7742 
 2073   0.0000       5.632332       153.2635 
 2074   0.0000       5.637711       153.4099 
 2075   0.0000       5.644414       153.5923 
 2076   0.0000       5.660685       154.0351 
 2077   0.0000       5.671947       154.3415 
 2078   0.0000       5.673127       154.3736 
 2079   0.0000       5.699428       155.0893 
 2080   0.0000       5.712644       155.4489 
 2081   0.0000       5.719144       155.6258 
 2082   0.0000       5.734417       156.0414 
 2083   0.0000       5.742961       156.2739 
 2084   0.0000       5.743178       156.2798 
 2085   0.0000       5.759987       156.7372 
 2086   0.0000       5.769447       156.9946 
 2087   0.0000       5.775454       157.1581 
 2088   0.0000       5.788580       157.5153 
 2089   0.0000       5.791026       157.5818 
 2090   0.0000       5.796578       157.7329 
 2091   0.0000       5.798912       157.7964 
 2092   0.0000       5.811477       158.1383 
 2093   0.0000       5.818864       158.3393 
 2094   0.0000       5.825936       158.5318 
 2095   0.0000       5.831599       158.6859 
 2096   0.0000       5.835985       158.8052 
 2097   0.0000       5.841273       158.9491 
 2098   0.0000       5.847615       159.1217 
 2099   0.0000       5.855388       159.3332 
 2100   0.0000       5.861562       159.5012 
 2101   0.0000       5.867175       159.6540 
 2102   0.0000       5.872075       159.7873 
 2103   0.0000       5.877412       159.9325 
 2104   0.0000       5.892578       160.3452 
 2105   0.0000       5.901616       160.5911 
 2106   0.0000       5.903890       160.6530 
 2107   0.0000       5.915196       160.9607 
 2108   0.0000       5.918257       161.0440 
 2109   0.0000       5.935159       161.5039 
 2110   0.0000       5.943375       161.7275 
 2111   0.0000       5.947163       161.8305 
 2112   0.0000       5.956752       162.0915 
 2113   0.0000       5.966606       162.3596 
 2114   0.0000       5.969694       162.4436 
 2115   0.0000       5.984214       162.8388 
 2116   0.0000       5.990880       163.0201 
 2117   0.0000       5.995670       163.1505 
 2118   0.0000       6.000777       163.2895 
 2119   0.0000       6.003299       163.3581 
 2120   0.0000       6.005700       163.4234 
 2121   0.0000       6.012137       163.5986 
 2122   0.0000       6.014691       163.6681 
 2123   0.0000       6.015017       163.6769 
 2124   0.0000       6.017590       163.7469 
 2125   0.0000       6.026828       163.9983 
 2126   0.0000       6.027970       164.0294 
 2127   0.0000       6.028514       164.0442 
 2128   0.0000       6.034756       164.2141 
 2129   0.0000       6.036490       164.2612 
 2130   0.0000       6.039749       164.3499 
 2131   0.0000       6.043454       164.4507 
 2132   0.0000       6.045747       164.5131 
 2133   0.0000       6.054000       164.7377 
 2134   0.0000       6.055443       164.7770 
 2135   0.0000       6.056538       164.8068 
 2136   0.0000       6.057984       164.8461 
 2137   0.0000       6.062666       164.9735 
 2138   0.0000       6.066375       165.0745 
 2139   0.0000       6.067705       165.1106 
 2140   0.0000       6.079897       165.4424 
 2141   0.0000       6.081094       165.4750 
 2142   0.0000       6.087488       165.6490 
 2143   0.0000       6.093973       165.8254 
 2144   0.0000       6.098093       165.9375 
 2145   0.0000       6.102866       166.0674 
 2146   0.0000       6.103474       166.0840 
 2147   0.0000       6.115638       166.4150 
 2148   0.0000       6.122182       166.5930 
 2149   0.0000       6.127740       166.7443 
 2150   0.0000       6.135392       166.9525 
 2151   0.0000       6.137018       166.9968 
 2152   0.0000       6.144715       167.2062 
 2153   0.0000       6.146189       167.2463 
 2154   0.0000       6.155840       167.5089 
 2155   0.0000       6.160214       167.6280 
 2156   0.0000       6.163106       167.7066 
 2157   0.0000       6.165788       167.7796 
 2158   0.0000       6.168259       167.8469 
 2159   0.0000       6.172096       167.9513 
 2160   0.0000       6.183165       168.2525 
 2161   0.0000       6.188284       168.3918 
 2162   0.0000       6.196054       168.6032 
 2163   0.0000       6.202524       168.7793 
 2164   0.0000       6.207313       168.9096 
 2165   0.0000       6.217070       169.1751 
 2166   0.0000       6.219696       169.2465 
 2167   0.0000       6.223864       169.3599 
 2168   0.0000       6.228803       169.4943 
 2169   0.0000       6.242187       169.8585 
 2170   0.0000       6.245482       169.9482 
 2171   0.0000       6.253615       170.1695 
 2172   0.0000       6.258999       170.3160 
 2173   0.0000       6.267192       170.5390 
 2174   0.0000       6.278480       170.8461 
 2175   0.0000       6.286075       171.0528 
 2176   0.0000       6.295534       171.3102 
 2177   0.0000       6.303424       171.5249 
 2178   0.0000       6.312744       171.7785 
 2179   0.0000       6.315019       171.8404 
 2180   0.0000       6.319923       171.9738 
 2181   0.0000       6.331334       172.2844 
 2182   0.0000       6.339657       172.5108 
 2183   0.0000       6.342653       172.5924 
 2184   0.0000       6.348059       172.7395 
 2185   0.0000       6.362579       173.1346 
 2186   0.0000       6.363829       173.1686 
 2187   0.0000       6.371910       173.3885 
 2188   0.0000       6.379620       173.5983 
 2189   0.0000       6.383483       173.7034 
 2190   0.0000       6.387926       173.8243 
 2191   0.0000       6.391551       173.9229 
 2192   0.0000       6.394736       174.0096 
 2193   0.0000       6.399936       174.1511 
 2194   0.0000       6.410826       174.4474 
 2195   0.0000       6.421630       174.7414 
 2196   0.0000       6.427621       174.9045 
 2197   0.0000       6.434085       175.0804 
 2198   0.0000       6.436791       175.1540 
 2199   0.0000       6.438939       175.2124 
 2200   0.0000       6.445916       175.4023 
 2201   0.0000       6.454499       175.6358 
 2202   0.0000       6.461705       175.8319 
 2203   0.0000       6.478621       176.2922 
 2204   0.0000       6.483774       176.4325 
 2205   0.0000       6.489206       176.5803 
 2206   0.0000       6.492115       176.6594 
 2207   0.0000       6.500196       176.8793 
 2208   0.0000       6.503292       176.9636 
 2209   0.0000       6.508991       177.1186 
 2210   0.0000       6.511174       177.1780 
 2211   0.0000       6.527339       177.6179 
 2212   0.0000       6.529572       177.6787 
 2213   0.0000       6.535227       177.8326 
 2214   0.0000       6.542262       178.0240 
 2215   0.0000       6.543782       178.0654 
 2216   0.0000       6.545643       178.1160 
 2217   0.0000       6.549478       178.2203 
 2218   0.0000       6.551991       178.2887 
 2219   0.0000       6.553018       178.3167 
 2220   0.0000       6.554693       178.3623 
 2221   0.0000       6.561704       178.5530 
 2222   0.0000       6.564946       178.6413 
 2223   0.0000       6.568130       178.7279 
 2224   0.0000       6.575669       178.9331 
 2225   0.0000       6.577688       178.9880 
 2226   0.0000       6.580870       179.0746 
 2227   0.0000       6.584706       179.1789 
 2228   0.0000       6.584955       179.1857 
 2229   0.0000       6.590257       179.3300 
 2230   0.0000       6.590654       179.3408 
 2231   0.0000       6.592395       179.3882 
 2232   0.0000       6.593774       179.4257 
 2233   0.0000       6.598902       179.5652 
 2234   0.0000       6.604983       179.7307 
 2235   0.0000       6.606804       179.7803 
 2236   0.0000       6.608874       179.8366 
 2237   0.0000       6.610918       179.8922 
 2238   0.0000       6.613748       179.9692 
 2239   0.0000       6.616945       180.0562 
 2240   0.0000       6.618104       180.0878 
 2241   0.0000       6.622827       180.2163 
 2242   0.0000       6.625195       180.2807 
 2243   0.0000       6.625948       180.3012 
 2244   0.0000       6.628682       180.3756 
 2245   0.0000       6.635481       180.5606 
 2246   0.0000       6.637881       180.6259 
 2247   0.0000       6.640246       180.6903 
 2248   0.0000       6.641365       180.7207 
 2249   0.0000       6.643081       180.7674 
 2250   0.0000       6.644503       180.8061 
 2251   0.0000       6.646138       180.8506 
 2252   0.0000       6.649392       180.9392 
 2253   0.0000       6.649946       180.9542 
 2254   0.0000       6.652266       181.0173 
 2255   0.0000       6.654684       181.0831 
 2256   0.0000       6.655217       181.0977 
 2257   0.0000       6.657185       181.1512 
 2258   0.0000       6.663009       181.3097 
 2259   0.0000       6.665614       181.3806 
 2260   0.0000       6.668059       181.4471 
 2261   0.0000       6.669203       181.4782 
 2262   0.0000       6.669846       181.4957 
 2263   0.0000       6.672378       181.5646 
 2264   0.0000       6.677839       181.7132 
 2265   0.0000       6.679781       181.7661 
 2266   0.0000       6.680218       181.7780 
 2267   0.0000       6.682100       181.8292 
 2268   0.0000       6.683283       181.8614 
 2269   0.0000       6.684899       181.9054 
 2270   0.0000       6.686931       181.9606 
 2271   0.0000       6.689620       182.0338 
 2272   0.0000       6.691294       182.0794 
 2273   0.0000       6.693078       182.1279 
 2274   0.0000       6.694576       182.1687 
 2275   0.0000       6.695755       182.2007 
 2276   0.0000       6.698842       182.2848 
 2277   0.0000       6.699945       182.3148 
 2278   0.0000       6.702076       182.3728 
 2279   0.0000       6.705420       182.4638 
 2280   0.0000       6.709792       182.5827 
 2281   0.0000       6.711709       182.6349 
 2282   0.0000       6.714152       182.7014 
 2283   0.0000       6.717326       182.7877 
 2284   0.0000       6.719498       182.8468 
 2285   0.0000       6.722510       182.9288 
 2286   0.0000       6.725507       183.0104 
 2287   0.0000       6.727262       183.0581 
 2288   0.0000       6.727957       183.0770 
 2289   0.0000       6.729941       183.1310 
 2290   0.0000       6.731282       183.1675 
 2291   0.0000       6.735912       183.2935 
 2292   0.0000       6.736597       183.3121 
 2293   0.0000       6.739774       183.3986 
 2294   0.0000       6.740454       183.4171 
 2295   0.0000       6.741033       183.4328 
 2296   0.0000       6.746253       183.5749 
 2297   0.0000       6.749504       183.6634 
 2298   0.0000       6.749773       183.6706 
 2299   0.0000       6.750823       183.6992 
 2300   0.0000       6.752845       183.7543 
 2301   0.0000       6.753424       183.7700 
 2302   0.0000       6.756696       183.8590 
 2303   0.0000       6.758549       183.9095 
 2304   0.0000       6.760954       183.9749 
 2305   0.0000       6.761195       183.9815 
 2306   0.0000       6.763035       184.0315 
 2307   0.0000       6.766727       184.1320 
 2308   0.0000       6.769987       184.2207 
 2309   0.0000       6.771130       184.2518 
 2310   0.0000       6.771988       184.2752 
 2311   0.0000       6.776312       184.3928 
 2312   0.0000       6.777748       184.4319 
 2313   0.0000       6.779323       184.4748 
 2314   0.0000       6.781338       184.5296 
 2315   0.0000       6.785689       184.6480 
 2316   0.0000       6.788619       184.7277 
 2317   0.0000       6.790979       184.7919 
 2318   0.0000       6.792267       184.8270 
 2319   0.0000       6.796069       184.9305 
 2320   0.0000       6.799076       185.0123 
 2321   0.0000       6.803661       185.1370 
 2322   0.0000       6.804406       185.1573 
 2323   0.0000       6.807603       185.2443 
 2324   0.0000       6.808383       185.2655 
 2325   0.0000       6.811715       185.3562 
 2326   0.0000       6.814895       185.4427 
 2327   0.0000       6.816160       185.4771 
 2328   0.0000       6.819633       185.5716 
 2329   0.0000       6.821421       185.6203 
 2330   0.0000       6.823820       185.6856 
 2331   0.0000       6.827854       185.7953 
 2332   0.0000       6.829637       185.8439 
 2333   0.0000       6.830313       185.8623 
 2334   0.0000       6.833352       185.9450 
 2335   0.0000       6.836385       186.0275 
 2336   0.0000       6.841498       186.1666 
 2337   0.0000       6.843992       186.2345 
 2338   0.0000       6.844573       186.2503 
 2339   0.0000       6.847147       186.3203 
 2340   0.0000       6.848224       186.3496 
 2341   0.0000       6.849252       186.3776 
 2342   0.0000       6.853894       186.5039 
 2343   0.0000       6.854739       186.5269 
 2344   0.0000       6.862723       186.7442 
 2345   0.0000       6.863805       186.7736 
 2346   0.0000       6.866510       186.8472 
 2347   0.0000       6.870714       186.9616 
 2348   0.0000       6.872442       187.0086 
 2349   0.0000       6.877421       187.1441 
 2350   0.0000       6.879314       187.1957 
 2351   0.0000       6.882215       187.2746 
 2352   0.0000       6.885878       187.3743 
 2353   0.0000       6.886593       187.3937 
 2354   0.0000       6.892219       187.5468 
 2355   0.0000       6.893597       187.5843 
 2356   0.0000       6.895704       187.6416 
 2357   0.0000       6.897863       187.7004 
 2358   0.0000       6.900649       187.7762 
 2359   0.0000       6.901341       187.7950 
 2360   0.0000       6.903924       187.8653 
 2361   0.0000       6.907104       187.9519 
 2362   0.0000       6.909420       188.0149 
 2363   0.0000       6.911884       188.0819 
 2364   0.0000       6.917604       188.2376 
 2365   0.0000       6.919359       188.2853 
 2366   0.0000       6.923368       188.3944 
 2367   0.0000       6.926611       188.4827 
 2368   0.0000       6.929125       188.5511 
 2369   0.0000       6.932769       188.6502 
 2370   0.0000       6.935193       188.7162 
 2371   0.0000       6.941747       188.8945 
 2372   0.0000       6.942030       188.9022 
 2373   0.0000       6.945201       188.9885 
 2374   0.0000       6.947511       189.0514 
 2375   0.0000       6.952280       189.1811 
 2376   0.0000       6.955822       189.2775 
 2377   0.0000       6.960341       189.4005 
 2378   0.0000       6.961101       189.4212 
 2379   0.0000       6.965186       189.5324 
 2380   0.0000       6.969887       189.6603 
 2381   0.0000       6.975594       189.8156 
 2382   0.0000       6.978254       189.8879 
 2383   0.0000       6.980676       189.9538 
 2384   0.0000       6.986271       190.1061 
 2385   0.0000       6.987736       190.1460 
 2386   0.0000       6.992360       190.2718 
 2387   0.0000       6.996447       190.3830 
 2388   0.0000       7.002202       190.5396 
 2389   0.0000       7.008367       190.7074 
 2390   0.0000       7.013584       190.8493 
 2391   0.0000       7.016050       190.9164 
 2392   0.0000       7.019234       191.0031 
 2393   0.0000       7.026701       191.2063 
 2394   0.0000       7.031976       191.3498 
 2395   0.0000       7.036440       191.4713 
 2396   0.0000       7.040904       191.5927 
 2397   0.0000       7.046937       191.7569 
 2398   0.0000       7.051786       191.8888 
 2399   0.0000       7.064351       192.2308 
 2400   0.0000       7.069950       192.3831 
 2401   0.0000       7.073805       192.4880 
 2402   0.0000       7.080186       192.6617 
 2403   0.0000       7.088858       192.8976 
 2404   0.0000       7.092872       193.0069 
 2405   0.0000       7.096903       193.1166 
 2406   0.0000       7.105595       193.3531 
 2407   0.0000       7.117889       193.6876 
 2408   0.0000       7.121731       193.7922 
 2409   0.0000       7.126925       193.9335 
 2410   0.0000       7.133273       194.1062 
 2411   0.0000       7.136693       194.1993 
 2412   0.0000       7.139410       194.2732 
 2413   0.0000       7.155404       194.7085 
 2414   0.0000       7.157781       194.7731 
 2415   0.0000       7.175802       195.2635 
 2416   0.0000       7.190128       195.6533 
 2417   0.0000       7.196429       195.8248 
 2418   0.0000       7.198903       195.8921 
 2419   0.0000       7.206362       196.0951 
 2420   0.0000       7.211298       196.2294 
 2421   0.0000       7.216827       196.3798 
 2422   0.0000       7.228301       196.6921 
 2423   0.0000       7.234352       196.8567 
 2424   0.0000       7.235425       196.8859 
 2425   0.0000       7.240604       197.0269 
 2426   0.0000       7.250064       197.2843 
 2427   0.0000       7.251908       197.3344 
 2428   0.0000       7.257372       197.4831 
 2429   0.0000       7.265337       197.6999 
 2430   0.0000       7.285587       198.2509 
 2431   0.0000       7.290190       198.3762 
 2432   0.0000       7.296945       198.5600 
 2433   0.0000       7.302974       198.7240 
 2434   0.0000       7.310558       198.9304 
 2435   0.0000       7.313387       199.0074 
 2436   0.0000       7.317504       199.1194 
 2437   0.0000       7.320072       199.1893 
 2438   0.0000       7.325509       199.3372 
 2439   0.0000       7.329975       199.4588 
 2440   0.0000       7.335544       199.6103 
 2441   0.0000       7.341205       199.7644 
 2442   0.0000       7.342733       199.8059 
 2443   0.0000       7.347899       199.9465 
 2444   0.0000       7.350964       200.0299 
 2445   0.0000       7.354448       200.1247 
 2446   0.0000       7.358946       200.2471 
 2447   0.0000       7.366860       200.4624 
 2448   0.0000       7.369921       200.5457 
 2449   0.0000       7.379645       200.8103 
 2450   0.0000       7.384234       200.9352 
 2451   0.0000       7.388722       201.0574 
 2452   0.0000       7.394686       201.2196 
 2453   0.0000       7.403119       201.4491 
 2454   0.0000       7.405343       201.5096 
 2455   0.0000       7.406969       201.5539 
 2456   0.0000       7.422224       201.9690 
 2457   0.0000       7.422528       201.9773 
 2458   0.0000       7.429657       202.1712 
 2459   0.0000       7.433078       202.2643 
 2460   0.0000       7.435023       202.3173 
 2461   0.0000       7.436091       202.3463 
 2462   0.0000       7.441842       202.5028 
 2463   0.0000       7.445617       202.6055 
 2464   0.0000       7.452774       202.8003 
 2465   0.0000       7.454636       202.8510 
 2466   0.0000       7.455203       202.8664 
 2467   0.0000       7.457799       202.9370 
 2468   0.0000       7.469008       203.2420 
 2469   0.0000       7.474295       203.3859 
 2470   0.0000       7.486321       203.7131 
 2471   0.0000       7.487098       203.7343 
 2472   0.0000       7.495674       203.9677 
 2473   0.0000       7.503987       204.1939 
 2474   0.0000       7.506028       204.2494 
 2475   0.0000       7.507819       204.2981 
 2476   0.0000       7.510504       204.3712 
 2477   0.0000       7.522198       204.6894 
 2478   0.0000       7.530226       204.9079 
 2479   0.0000       7.537774       205.1133 
 2480   0.0000       7.547022       205.3649 
 2481   0.0000       7.548793       205.4131 
 2482   0.0000       7.572667       206.0628 
 2483   0.0000       7.590071       206.5363 
 2484   0.0000       7.594137       206.6470 
 2485   0.0000       7.606067       206.9716 
 2486   0.0000       7.614277       207.1950 
 2487   0.0000       7.619347       207.3330 
 2488   0.0000       7.628357       207.5781 
 2489   0.0000       7.637891       207.8376 
 2490   0.0000       7.658587       208.4007 
 2491   0.0000       7.686742       209.1669 
 2492   0.0000       7.699058       209.5020 
 2493   0.0000       7.707550       209.7331 
 2494   0.0000       7.712555       209.8693 
 2495   0.0000       7.777199       211.6283 
 2496   0.0000       8.065291       219.4677 
 2497   0.0000       8.083089       219.9520 
 2498   0.0000       8.125735       221.1125 
 2499   0.0000       8.137555       221.4341 
 2500   0.0000       8.155537       221.9235 
 2501   0.0000       8.165888       222.2051 
 2502   0.0000       8.172317       222.3800 
 2503   0.0000       8.177625       222.5245 
 2504   0.0000       8.187714       222.7990 
 2505   0.0000       8.193929       222.9682 
 2506   0.0000       8.204562       223.2575 
 2507   0.0000       8.210360       223.4153 
 2508   0.0000       8.221886       223.7289 
 2509   0.0000       8.232671       224.0224 
 2510   0.0000       8.250954       224.5199 
 2511   0.0000       8.261589       224.8093 
 2512   0.0000       8.265243       224.9087 
 2513   0.0000       8.266145       224.9332 
 2514   0.0000       8.267494       224.9699 
 2515   0.0000       8.281719       225.3570 
 2516   0.0000       8.293923       225.6891 
 2517   0.0000       8.311948       226.1796 
 2518   0.0000       8.319111       226.3745 
 2519   0.0000       8.379561       228.0194 
 2520   0.0000       8.392919       228.3829 
 2521   0.0000       8.407812       228.7882 
 2522   0.0000       8.414716       228.9761 
 2523   0.0000       8.435095       229.5306 
 2524   0.0000       8.457891       230.1509 
 2525   0.0000       8.460635       230.2256 
 2526   0.0000       8.522252       231.9023 
 2527   0.0000      13.127922       357.2289 
 2528   0.0000      13.168249       358.3263 
 2529   0.0000      13.189908       358.9156 
 2530   0.0000      13.341289       363.0349 
 2531   0.0000      13.408952       364.8761 
 2532   0.0000      13.470421       366.5488 
 2533   0.0000      13.497162       367.2764 
 2534   0.0000      13.513823       367.7298 
 2535   0.0000      13.587806       369.7430 
 2536   0.0000      13.690367       372.5338 
 2537   0.0000      13.811273       375.8238 
 2538   0.0000      13.892081       378.0227 
 2539   0.0000      13.951224       379.6321 
 2540   0.0000      14.043443       382.1415 
 2541   0.0000      14.075943       383.0259 
 2542   0.0000      14.161931       385.3657 
 2543   0.0000      14.251298       387.7975 
 2544   0.0000      14.293640       388.9497 
 2545   0.0000      14.311318       389.4308 
 2546   0.0000      14.382353       391.3637 
 2547   0.0000      14.583478       396.8366 
 2548   0.0000      14.604045       397.3963 
 2549   0.0000      14.685949       399.6250 
 2550   0.0000      14.711935       400.3321 
 2551   0.0000      14.804321       402.8461 
 2552   0.0000      14.947623       406.7455 
 2553   0.0000      15.034840       409.1188 
 2554   0.0000      15.055681       409.6859 
 2555   0.0000      15.153620       412.3510 
 2556   0.0000      15.409039       419.3013 
 2557   0.0000      15.702172       427.2778 
 2558   0.0000      15.896652       432.5699 
 2559   0.0000      16.222395       441.4338 
 2560   0.0000      16.564872       450.7531 
 2561   0.0000      17.161824       466.9970 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.087063
   1 H :    0.320684
   2 H :    0.197681
   3 C :   -0.388883
   4 H :    0.132173
   5 H :    0.182727
   6 C :   -0.092143
   7 H :    0.134225
   8 H :    0.124698
   9 C :   -0.284430
  10 H :    0.168461
  11 H :    0.188311
  12 O :   -0.568181
  13 H :    0.267070
  14 O :   -0.521548
  15 H :    0.141482
  16 O :   -0.542281
  17 H :    0.209878
  18 H :    0.291630
  19 O :   -0.647604
  20 H :    0.317412
  21 H :    0.341185
  22 O :   -0.612237
  23 H :    0.311708
  24 H :    0.307570
  25 O :   -0.615153
  26 H :    0.278983
  27 H :    0.281047
  28 O :   -0.495164
  29 H :    0.272626
  30 H :    0.245670
  31 O :   -0.392362
  32 H :    0.176745
  33 H :    0.212798
  34 O :   -0.575513
  35 H :    0.311848
  36 H :    0.274534
  37 O :   -0.543946
  38 H :    0.253313
  39 H :    0.282858
  40 O :   -0.566801
  41 H :    0.294288
  42 H :    0.269844
  43 O :   -0.535730
  44 H :    0.247613
  45 H :    0.283670
  46 O :   -0.629865
  47 H :    0.292580
  48 H :    0.324279
  49 O :   -0.646562
  50 H :    0.282962
  51 H :    0.319192
  52 O :   -0.460245
  53 H :    0.211294
  54 H :    0.272564
  55 O :   -0.550917
  56 H :    0.288379
  57 H :    0.288355
  58 O :   -0.738064
  59 H :    0.328293
  60 H :    0.385653
  61 O :   -0.591525
  62 H :    0.313500
  63 H :    0.299909
  64 O :   -0.591292
  65 H :    0.263683
  66 H :    0.313122
  67 O :   -0.455239
  68 H :    0.269642
  69 H :    0.234143
  70 O :   -0.585480
  71 H :    0.319776
  72 H :    0.247303
  73 O :   -0.415094
  74 H :    0.218074
  75 H :    0.207471
  76 O :   -0.517735
  77 H :    0.235204
  78 H :    0.300685
  79 O :   -0.493256
  80 H :    0.273396
  81 H :    0.254286
  82 O :   -0.551710
  83 H :    0.287447
  84 H :    0.302303
  85 O :   -0.428717
  86 H :    0.196669
  87 H :    0.239621
  88 O :   -0.594438
  89 H :    0.316474
  90 H :    0.301608
  91 O :   -0.519925
  92 H :    0.299175
  93 H :    0.233095
  94 O :   -0.577566
  95 H :    0.311295
  96 H :    0.244338
  97 O :   -0.527774
  98 H :    0.315620
  99 H :    0.252416
 100 O :   -0.595733
 101 H :    0.274274
 102 H :    0.299363
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.640664
   1 H :    0.120548
   2 H :    0.127022
   3 C :   -0.404502
   4 H :    0.132658
   5 H :    0.179951
   6 C :   -0.400014
   7 H :    0.188321
   8 H :    0.174166
   9 C :   -0.599624
  10 H :    0.151437
  11 H :    0.149962
  12 O :    0.343727
  13 H :   -0.109490
  14 O :    0.322748
  15 H :   -0.065480
  16 O :    0.331590
  17 H :   -0.159953
  18 H :   -0.138810
  19 O :    0.249772
  20 H :   -0.070558
  21 H :   -0.150976
  22 O :    0.217302
  23 H :   -0.157076
  24 H :   -0.085935
  25 O :    0.228434
  26 H :   -0.064010
  27 H :   -0.172531
  28 O :    0.281025
  29 H :   -0.123405
  30 H :   -0.143696
  31 O :    0.409676
  32 H :   -0.169063
  33 H :   -0.205282
  34 O :    0.270513
  35 H :   -0.179898
  36 H :   -0.090297
  37 O :    0.262618
  38 H :   -0.111956
  39 H :   -0.179039
  40 O :    0.255175
  41 H :   -0.108958
  42 H :   -0.061049
  43 O :    0.254639
  44 H :   -0.123906
  45 H :   -0.080261
  46 O :    0.190267
  47 H :   -0.119826
  48 H :   -0.137896
  49 O :    0.149440
  50 H :   -0.117236
  51 H :   -0.126935
  52 O :    0.307967
  53 H :   -0.111866
  54 H :   -0.140098
  55 O :    0.146322
  56 H :   -0.115027
  57 H :   -0.080476
  58 O :    0.176411
  59 H :   -0.127361
  60 H :   -0.091182
  61 O :    0.256368
  62 H :   -0.076127
  63 H :   -0.087441
  64 O :    0.181755
  65 H :   -0.139699
  66 H :   -0.087463
  67 O :    0.343939
  68 H :   -0.133917
  69 H :   -0.154116
  70 O :    0.186793
  71 H :   -0.084574
  72 H :   -0.093141
  73 O :    0.252584
  74 H :   -0.078307
  75 H :   -0.124929
  76 O :    0.268586
  77 H :   -0.121541
  78 H :   -0.139630
  79 O :    0.313390
  80 H :   -0.062679
  81 H :   -0.135778
  82 O :    0.259451
  83 H :   -0.155823
  84 H :   -0.043990
  85 O :    0.388543
  86 H :   -0.198002
  87 H :   -0.142816
  88 O :    0.254751
  89 H :   -0.143772
  90 H :   -0.097816
  91 O :    0.240735
  92 H :   -0.049382
  93 H :   -0.175755
  94 O :    0.209512
  95 H :   -0.146863
  96 H :   -0.186010
  97 O :    0.257033
  98 H :   -0.035353
  99 H :   -0.115417
 100 O :    0.148242
 101 H :   -0.150067
 102 H :   -0.058634
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.567730  s :     2.567730
      pz      :     0.790704  p :     2.547332
      px      :     0.845144
      py      :     0.911484
      dz2     :     0.242369  d :     1.051297
      dxz     :     0.191487
      dyz     :     0.221978
      dx2y2   :     0.165460
      dxy     :     0.230002
      f0      :     0.078632  f :     0.474306
      f+1     :     0.075446
      f-1     :     0.060473
      f+2     :     0.075611
      f-2     :     0.072736
      f+3     :     0.066316
      f-3     :     0.045092
  1 H s       :     0.644825  s :     0.644825
      pz      :     0.103542  p :     0.204014
      px      :     0.050547
      py      :     0.049926
      dz2     :     0.008873  d :     0.030612
      dxz     :     0.008123
      dyz     :     0.007211
      dx2y2   :     0.003296
      dxy     :     0.003110
  2 H s       :     0.679805  s :     0.679805
      pz      :     0.037376  p :     0.162229
      px      :     0.070489
      py      :     0.054365
      dz2     :     0.003216  d :     0.030944
      dxz     :     0.007277
      dyz     :     0.001725
      dx2y2   :     0.009722
      dxy     :     0.009004
  3 C s       :     2.567556  s :     2.567556
      pz      :     0.865322  p :     2.603369
      px      :     0.860613
      py      :     0.877435
      dz2     :     0.129765  d :     0.883689
      dxz     :     0.208121
      dyz     :     0.133650
      dx2y2   :     0.208659
      dxy     :     0.203494
      f0      :     0.040668  f :     0.349887
      f+1     :     0.030253
      f-1     :     0.033913
      f+2     :     0.054160
      f-2     :     0.038626
      f+3     :     0.103636
      f-3     :     0.048630
  4 H s       :     0.663362  s :     0.663362
      pz      :     0.068452  p :     0.171651
      px      :     0.057968
      py      :     0.045231
      dz2     :     0.009539  d :     0.032329
      dxz     :     0.008454
      dyz     :     0.005804
      dx2y2   :     0.004390
      dxy     :     0.004141
  5 H s       :     0.643432  s :     0.643432
      pz      :     0.064476  p :     0.149341
      px      :     0.042201
      py      :     0.042664
      dz2     :     0.008648  d :     0.027276
      dxz     :     0.007521
      dyz     :     0.006228
      dx2y2   :     0.002618
      dxy     :     0.002262
  6 C s       :     2.573144  s :     2.573144
      pz      :     0.848024  p :     2.597038
      px      :     0.869028
      py      :     0.879986
      dz2     :     0.115396  d :     0.875065
      dxz     :     0.184966
      dyz     :     0.163311
      dx2y2   :     0.228505
      dxy     :     0.182887
      f0      :     0.046017  f :     0.354766
      f+1     :     0.025536
      f-1     :     0.031314
      f+2     :     0.070033
      f-2     :     0.033653
      f+3     :     0.100023
      f-3     :     0.048190
  7 H s       :     0.639552  s :     0.639552
      pz      :     0.061834  p :     0.145175
      px      :     0.041008
      py      :     0.042333
      dz2     :     0.008931  d :     0.026952
      dxz     :     0.007639
      dyz     :     0.006813
      dx2y2   :     0.002205
      dxy     :     0.001364
  8 H s       :     0.646667  s :     0.646667
      pz      :     0.055832  p :     0.150005
      px      :     0.052491
      py      :     0.041682
      dz2     :     0.007767  d :     0.029162
      dxz     :     0.007378
      dyz     :     0.004554
      dx2y2   :     0.004971
      dxy     :     0.004492
  9 C s       :     2.580028  s :     2.580028
      pz      :     0.881524  p :     2.521389
      px      :     0.742201
      py      :     0.897664
      dz2     :     0.122530  d :     1.024837
      dxz     :     0.228151
      dyz     :     0.173450
      dx2y2   :     0.238776
      dxy     :     0.261931
      f0      :     0.058477  f :     0.473369
      f+1     :     0.040837
      f-1     :     0.033144
      f+2     :     0.068321
      f-2     :     0.061691
      f+3     :     0.137864
      f-3     :     0.073034
 10 H s       :     0.664046  s :     0.664046
      pz      :     0.060634  p :     0.154529
      px      :     0.046240
      py      :     0.047655
      dz2     :     0.008462  d :     0.029987
      dxz     :     0.007974
      dyz     :     0.005853
      dx2y2   :     0.003758
      dxy     :     0.003941
 11 H s       :     0.678367  s :     0.678367
      pz      :     0.066269  p :     0.145345
      px      :     0.037193
      py      :     0.041883
      dz2     :     0.008858  d :     0.026326
      dxz     :     0.006669
      dyz     :     0.006579
      dx2y2   :     0.002274
      dxy     :     0.001947
 12 O s       :     3.103100  s :     3.103100
      pz      :     1.443492  p :     4.149004
      px      :     1.268967
      py      :     1.436546
      dz2     :     0.037264  d :     0.329106
      dxz     :     0.107883
      dyz     :     0.021267
      dx2y2   :     0.094427
      dxy     :     0.068265
      f0      :     0.007718  f :     0.075063
      f+1     :     0.010697
      f-1     :     0.004046
      f+2     :     0.010039
      f-2     :     0.010558
      f+3     :     0.020600
      f-3     :     0.011405
 13 H s       :     0.569753  s :     0.569753
      pz      :     0.201956  p :     0.433661
      px      :     0.125223
      py      :     0.106481
      dz2     :     0.032689  d :     0.106076
      dxz     :     0.023475
      dyz     :     0.019623
      dx2y2   :     0.013837
      dxy     :     0.016451
 14 O s       :     3.105939  s :     3.105939
      pz      :     1.416734  p :     4.199296
      px      :     1.256453
      py      :     1.526109
      dz2     :     0.087255  d :     0.305201
      dxz     :     0.062244
      dyz     :     0.055049
      dx2y2   :     0.056862
      dxy     :     0.043790
      f0      :     0.018981  f :     0.066817
      f+1     :     0.010790
      f-1     :     0.005431
      f+2     :     0.010288
      f-2     :     0.011160
      f+3     :     0.007000
      f-3     :     0.003167
 15 H s       :     0.588578  s :     0.588578
      pz      :     0.095247  p :     0.373074
      px      :     0.167086
      py      :     0.110742
      dz2     :     0.009084  d :     0.103828
      dxz     :     0.030453
      dyz     :     0.002578
      dx2y2   :     0.027489
      dxy     :     0.034224
 16 O s       :     3.151260  s :     3.151260
      pz      :     1.517744  p :     4.390037
      px      :     1.328714
      py      :     1.543579
      dz2     :     0.017169  d :     0.106566
      dxz     :     0.035801
      dyz     :     0.012104
      dx2y2   :     0.016144
      dxy     :     0.025347
      f0      :     0.003390  f :     0.020547
      f+1     :     0.001938
      f-1     :     0.000469
      f+2     :     0.004794
      f-2     :     0.005160
      f+3     :     0.003610
      f-3     :     0.001186
 17 H s       :     0.629810  s :     0.629810
      pz      :     0.142565  p :     0.420346
      px      :     0.159347
      py      :     0.118434
      dz2     :     0.021276  d :     0.109797
      dxz     :     0.030974
      dyz     :     0.008889
      dx2y2   :     0.018942
      dxy     :     0.029717
 18 H s       :     0.607783  s :     0.607783
      pz      :     0.137387  p :     0.432793
      px      :     0.123520
      py      :     0.171886
      dz2     :     0.015410  d :     0.098234
      dxz     :     0.017469
      dyz     :     0.018316
      dx2y2   :     0.027777
      dxy     :     0.019262
 19 O s       :     3.204207  s :     3.204207
      pz      :     1.562337  p :     4.400045
      px      :     1.370973
      py      :     1.466735
      dz2     :     0.019161  d :     0.124669
      dxz     :     0.012058
      dyz     :     0.037754
      dx2y2   :     0.040175
      dxy     :     0.015521
      f0      :     0.001718  f :     0.021307
      f+1     :     0.002377
      f-1     :     0.001981
      f+2     :     0.004427
      f-2     :     0.002746
      f+3     :     0.006572
      f-3     :     0.001486
 20 H s       :     0.593514  s :     0.593514
      pz      :     0.126258  p :     0.388891
      px      :     0.075450
      py      :     0.187183
      dz2     :     0.018374  d :     0.088153
      dxz     :     0.008551
      dyz     :     0.023906
      dx2y2   :     0.021543
      dxy     :     0.015779
 21 H s       :     0.603583  s :     0.603583
      pz      :     0.106104  p :     0.449179
      px      :     0.249268
      py      :     0.093807
      dz2     :     0.008636  d :     0.098214
      dxz     :     0.034032
      dyz     :     0.000200
      dx2y2   :     0.025016
      dxy     :     0.030331
 22 O s       :     3.210911  s :     3.210911
      pz      :     1.531346  p :     4.446657
      px      :     1.370572
      py      :     1.544738
      dz2     :     0.006740  d :     0.106059
      dxz     :     0.038287
      dyz     :     0.022524
      dx2y2   :     0.007512
      dxy     :     0.030998
      f0      :     0.002784  f :     0.019071
      f+1     :     0.003754
      f-1     :     0.001487
      f+2     :     0.001824
      f-2     :     0.006070
      f+3     :     0.001311
      f-3     :     0.001842
 23 H s       :     0.597348  s :     0.597348
      pz      :     0.180595  p :     0.464017
      px      :     0.158605
      py      :     0.124817
      dz2     :     0.018074  d :     0.095711
      dxz     :     0.023952
      dyz     :     0.015864
      dx2y2   :     0.020391
      dxy     :     0.017430
 24 H s       :     0.599154  s :     0.599154
      pz      :     0.143826  p :     0.393601
      px      :     0.121600
      py      :     0.128176
      dz2     :     0.018612  d :     0.093180
      dxz     :     0.022461
      dyz     :     0.016197
      dx2y2   :     0.020267
      dxy     :     0.015644
 25 O s       :     3.185828  s :     3.185828
      pz      :     1.486199  p :     4.433147
      px      :     1.623436
      py      :     1.323512
      dz2     :     0.012516  d :     0.128879
      dxz     :     0.026624
      dyz     :     0.048127
      dx2y2   :     0.019863
      dxy     :     0.021748
      f0      :     0.002208  f :     0.023712
      f+1     :     0.001938
      f-1     :     0.005851
      f+2     :     0.004732
      f-2     :     0.005197
      f+3     :     0.002911
      f-3     :     0.000875
 26 H s       :     0.606981  s :     0.606981
      pz      :     0.154281  p :     0.364924
      px      :     0.110146
      py      :     0.100498
      dz2     :     0.026270  d :     0.092105
      dxz     :     0.018040
      dyz     :     0.022223
      dx2y2   :     0.011305
      dxy     :     0.014267
 27 H s       :     0.604169  s :     0.604169
      pz      :     0.137821  p :     0.465754
      px      :     0.142761
      py      :     0.185172
      dz2     :     0.013563  d :     0.102609
      dxz     :     0.008884
      dyz     :     0.029090
      dx2y2   :     0.023296
      dxy     :     0.027775
 28 O s       :     3.165053  s :     3.165053
      pz      :     1.488868  p :     4.429781
      px      :     1.602245
      py      :     1.338668
      dz2     :     0.022931  d :     0.104905
      dxz     :     0.014004
      dyz     :     0.038074
      dx2y2   :     0.009926
      dxy     :     0.019970
      f0      :     0.003903  f :     0.019236
      f+1     :     0.001175
      f-1     :     0.004959
      f+2     :     0.002913
      f-2     :     0.002750
      f+3     :     0.002140
      f-3     :     0.001395
 29 H s       :     0.622476  s :     0.622476
      pz      :     0.158102  p :     0.399619
      px      :     0.117907
      py      :     0.123609
      dz2     :     0.026124  d :     0.101310
      dxz     :     0.019171
      dyz     :     0.024639
      dx2y2   :     0.014883
      dxy     :     0.016493
 30 H s       :     0.616789  s :     0.616789
      pz      :     0.133553  p :     0.423135
      px      :     0.136557
      py      :     0.153026
      dz2     :     0.012674  d :     0.103771
      dxz     :     0.011041
      dyz     :     0.027242
      dx2y2   :     0.027420
      dxy     :     0.025393
 31 O s       :     3.113460  s :     3.113460
      pz      :     1.511878  p :     4.357430
      px      :     1.378788
      py      :     1.466765
      dz2     :     0.008690  d :     0.101202
      dxz     :     0.019882
      dyz     :     0.018128
      dx2y2   :     0.022006
      dxy     :     0.032496
      f0      :     0.002036  f :     0.018232
      f+1     :     0.001794
      f-1     :     0.001030
      f+2     :     0.001700
      f-2     :     0.004000
      f+3     :     0.003955
      f-3     :     0.003717
 32 H s       :     0.640131  s :     0.640131
      pz      :     0.122776  p :     0.415087
      px      :     0.123024
      py      :     0.169288
      dz2     :     0.015440  d :     0.113845
      dxz     :     0.015545
      dyz     :     0.022848
      dx2y2   :     0.034434
      dxy     :     0.025577
 33 H s       :     0.631357  s :     0.631357
      pz      :     0.150634  p :     0.457005
      px      :     0.166148
      py      :     0.140222
      dz2     :     0.028954  d :     0.116920
      dxz     :     0.023577
      dyz     :     0.016900
      dx2y2   :     0.021701
      dxy     :     0.025788
 34 O s       :     3.171787  s :     3.171787
      pz      :     1.615794  p :     4.432595
      px      :     1.331678
      py      :     1.485123
      dz2     :     0.010065  d :     0.105135
      dxz     :     0.017705
      dyz     :     0.011326
      dx2y2   :     0.052832
      dxy     :     0.013208
      f0      :     0.002059  f :     0.019969
      f+1     :     0.002536
      f-1     :     0.001037
      f+2     :     0.003441
      f-2     :     0.000767
      f+3     :     0.006636
      f-3     :     0.003492
 35 H s       :     0.590920  s :     0.590920
      pz      :     0.131558  p :     0.484273
      px      :     0.091871
      py      :     0.260845
      dz2     :     0.014354  d :     0.104706
      dxz     :     0.005154
      dyz     :     0.032129
      dx2y2   :     0.029633
      dxy     :     0.023436
 36 H s       :     0.618239  s :     0.618239
      pz      :     0.110818  p :     0.372631
      px      :     0.168362
      py      :     0.093451
      dz2     :     0.008485  d :     0.099427
      dxz     :     0.034801
      dyz     :     0.000300
      dx2y2   :     0.024686
      dxy     :     0.031155
 37 O s       :     3.183090  s :     3.183090
      pz      :     1.537699  p :     4.455682
      px      :     1.315138
      py      :     1.602846
      dz2     :     0.005175  d :     0.082545
      dxz     :     0.031186
      dyz     :     0.013976
      dx2y2   :     0.022688
      dxy     :     0.009520
      f0      :     0.002211  f :     0.016065
      f+1     :     0.002237
      f-1     :     0.000901
      f+2     :     0.003959
      f-2     :     0.003367
      f+3     :     0.002553
      f-3     :     0.000837
 38 H s       :     0.631527  s :     0.631527
      pz      :     0.146268  p :     0.379482
      px      :     0.104157
      py      :     0.129057
      dz2     :     0.023406  d :     0.100947
      dxz     :     0.022194
      dyz     :     0.018446
      dx2y2   :     0.019901
      dxy     :     0.017001
 39 H s       :     0.611633  s :     0.611633
      pz      :     0.139157  p :     0.466195
      px      :     0.214546
      py      :     0.112492
      dz2     :     0.012822  d :     0.101211
      dxz     :     0.031660
      dyz     :     0.005720
      dx2y2   :     0.021301
      dxy     :     0.029707
 40 O s       :     3.187639  s :     3.187639
      pz      :     1.428632  p :     4.432855
      px      :     1.595333
      py      :     1.408890
      dz2     :     0.038586  d :     0.105991
      dxz     :     0.010381
      dyz     :     0.014858
      dx2y2   :     0.015146
      dxy     :     0.027022
      f0      :     0.004419  f :     0.018339
      f+1     :     0.001599
      f-1     :     0.004759
      f+2     :     0.000560
      f-2     :     0.000672
      f+3     :     0.005218
      f-3     :     0.001113
 41 H s       :     0.604148  s :     0.604148
      pz      :     0.081351  p :     0.410733
      px      :     0.133320
      py      :     0.196062
      dz2     :     0.008430  d :     0.094076
      dxz     :     0.005971
      dyz     :     0.021301
      dx2y2   :     0.030795
      dxy     :     0.027579
 42 H s       :     0.614126  s :     0.614126
      pz      :     0.169725  p :     0.353258
      px      :     0.100067
      py      :     0.083467
      dz2     :     0.034428  d :     0.093665
      dxz     :     0.027614
      dyz     :     0.023578
      dx2y2   :     0.004072
      dxy     :     0.003972
 43 O s       :     3.181564  s :     3.181564
      pz      :     1.553925  p :     4.456996
      px      :     1.400777
      py      :     1.502294
      dz2     :     0.009757  d :     0.089503
      dxz     :     0.022091
      dyz     :     0.011448
      dx2y2   :     0.012456
      dxy     :     0.033751
      f0      :     0.001329  f :     0.017298
      f+1     :     0.002289
      f-1     :     0.001680
      f+2     :     0.000821
      f-2     :     0.004173
      f+3     :     0.003813
      f-3     :     0.003192
 44 H s       :     0.615530  s :     0.615530
      pz      :     0.111980  p :     0.407656
      px      :     0.136239
      py      :     0.159437
      dz2     :     0.012098  d :     0.100720
      dxz     :     0.015628
      dyz     :     0.018284
      dx2y2   :     0.029967
      dxy     :     0.024744
 45 H s       :     0.613454  s :     0.613454
      pz      :     0.132684  p :     0.368305
      px      :     0.121409
      py      :     0.114212
      dz2     :     0.025138  d :     0.098502
      dxz     :     0.020451
      dyz     :     0.016228
      dx2y2   :     0.016387
      dxy     :     0.020297
 46 O s       :     3.220650  s :     3.220650
      pz      :     1.422323  p :     4.506319
      px      :     1.655096
      py      :     1.428899
      dz2     :     0.032758  d :     0.065254
      dxz     :     0.002765
      dyz     :     0.010261
      dx2y2   :     0.010704
      dxy     :     0.008767
      f0      :     0.005444  f :     0.017510
      f+1     :     0.001938
      f-1     :     0.004788
      f+2     :     0.000168
      f-2     :     0.000808
      f+3     :     0.003068
      f-3     :     0.001295
 47 H s       :     0.627208  s :     0.627208
      pz      :     0.092775  p :     0.389973
      px      :     0.129289
      py      :     0.167909
      dz2     :     0.009844  d :     0.102645
      dxz     :     0.003747
      dyz     :     0.026722
      dx2y2   :     0.029824
      dxy     :     0.032508
 48 H s       :     0.612673  s :     0.612673
      pz      :     0.221637  p :     0.431940
      px      :     0.113410
      py      :     0.096894
      dz2     :     0.033322  d :     0.093283
      dxz     :     0.030105
      dyz     :     0.024901
      dx2y2   :     0.002547
      dxy     :     0.002408
 49 O s       :     3.230561  s :     3.230561
      pz      :     1.545038  p :     4.531193
      px      :     1.390931
      py      :     1.595224
      dz2     :     0.005349  d :     0.070799
      dxz     :     0.021256
      dyz     :     0.019537
      dx2y2   :     0.011723
      dxy     :     0.012934
      f0      :     0.002551  f :     0.018007
      f+1     :     0.002578
      f-1     :     0.002314
      f+2     :     0.003173
      f-2     :     0.003895
      f+3     :     0.002879
      f-3     :     0.000618
 50 H s       :     0.631752  s :     0.631752
      pz      :     0.123573  p :     0.384452
      px      :     0.149778
      py      :     0.111101
      dz2     :     0.013131  d :     0.101033
      dxz     :     0.029120
      dyz     :     0.008631
      dx2y2   :     0.025179
      dxy     :     0.024971
 51 H s       :     0.595230  s :     0.595230
      pz      :     0.176402  p :     0.440349
      px      :     0.103602
      py      :     0.160345
      dz2     :     0.025135  d :     0.091356
      dxz     :     0.017742
      dyz     :     0.021873
      dx2y2   :     0.015334
      dxy     :     0.011272
 52 O s       :     3.161275  s :     3.161275
      pz      :     1.646670  p :     4.404338
      px      :     1.327089
      py      :     1.430578
      dz2     :     0.019439  d :     0.107705
      dxz     :     0.008100
      dyz     :     0.003574
      dx2y2   :     0.062426
      dxy     :     0.014165
      f0      :     0.001338  f :     0.018715
      f+1     :     0.003005
      f-1     :     0.001659
      f+2     :     0.000722
      f-2     :     0.000361
      f+3     :     0.008106
      f-3     :     0.003523
 53 H s       :     0.627263  s :     0.627263
      pz      :     0.117261  p :     0.380891
      px      :     0.173748
      py      :     0.089881
      dz2     :     0.008499  d :     0.103712
      dxz     :     0.037868
      dyz     :     0.000035
      dx2y2   :     0.026320
      dxy     :     0.030990
 54 H s       :     0.616939  s :     0.616939
      pz      :     0.121537  p :     0.421309
      px      :     0.087493
      py      :     0.212279
      dz2     :     0.009200  d :     0.101850
      dxz     :     0.003321
      dyz     :     0.034529
      dx2y2   :     0.030336
      dxy     :     0.024464
 55 O s       :     3.236563  s :     3.236563
      pz      :     1.560654  p :     4.521673
      px      :     1.413429
      py      :     1.547589
      dz2     :     0.008824  d :     0.076290
      dxz     :     0.015219
      dyz     :     0.015532
      dx2y2   :     0.005687
      dxy     :     0.031028
      f0      :     0.000929  f :     0.019152
      f+1     :     0.002709
      f-1     :     0.002314
      f+2     :     0.000815
      f-2     :     0.005264
      f+3     :     0.003230
      f-3     :     0.003892
 56 H s       :     0.612372  s :     0.612372
      pz      :     0.136927  p :     0.404226
      px      :     0.114711
      py      :     0.152587
      dz2     :     0.025629  d :     0.098429
      dxz     :     0.015632
      dyz     :     0.021812
      dx2y2   :     0.017899
      dxy     :     0.017458
 57 H s       :     0.612936  s :     0.612936
      pz      :     0.097372  p :     0.373561
      px      :     0.135814
      py      :     0.140375
      dz2     :     0.010284  d :     0.093979
      dxz     :     0.018105
      dyz     :     0.012254
      dx2y2   :     0.027355
      dxy     :     0.025980
 58 O s       :     3.214041  s :     3.214041
      pz      :     1.655568  p :     4.462446
      px      :     1.512130
      py      :     1.294748
      dz2     :     0.042254  d :     0.127632
      dxz     :     0.008948
      dyz     :     0.009106
      dx2y2   :     0.014792
      dxy     :     0.052532
      f0      :     0.002999  f :     0.019470
      f+1     :     0.001375
      f-1     :     0.002589
      f+2     :     0.000409
      f-2     :     0.001568
      f+3     :     0.006762
      f-3     :     0.003768
 59 H s       :     0.598401  s :     0.598401
      pz      :     0.107451  p :     0.433346
      px      :     0.131268
      py      :     0.194627
      dz2     :     0.008606  d :     0.095615
      dxz     :     0.006593
      dyz     :     0.027897
      dx2y2   :     0.023081
      dxy     :     0.029438
 60 H s       :     0.582585  s :     0.582585
      pz      :     0.104256  p :     0.425326
      px      :     0.162045
      py      :     0.159025
      dz2     :     0.009917  d :     0.083271
      dxz     :     0.013113
      dyz     :     0.015308
      dx2y2   :     0.021245
      dxy     :     0.023687
 61 O s       :     3.196451  s :     3.196451
      pz      :     1.595002  p :     4.442304
      px      :     1.463904
      py      :     1.383397
      dz2     :     0.008227  d :     0.084793
      dxz     :     0.011217
      dyz     :     0.018449
      dx2y2   :     0.021688
      dxy     :     0.025212
      f0      :     0.002534  f :     0.020084
      f+1     :     0.000958
      f-1     :     0.001125
      f+2     :     0.003027
      f-2     :     0.003150
      f+3     :     0.004307
      f-3     :     0.004983
 62 H s       :     0.611245  s :     0.611245
      pz      :     0.117551  p :     0.366820
      px      :     0.102570
      py      :     0.146700
      dz2     :     0.018220  d :     0.098061
      dxz     :     0.008809
      dyz     :     0.025298
      dx2y2   :     0.020260
      dxy     :     0.025474
 63 H s       :     0.616101  s :     0.616101
      pz      :     0.110523  p :     0.372456
      px      :     0.169930
      py      :     0.092003
      dz2     :     0.011595  d :     0.098883
      dxz     :     0.027335
      dyz     :     0.006612
      dx2y2   :     0.029856
      dxy     :     0.023485
 64 O s       :     3.225959  s :     3.225959
      pz      :     1.623435  p :     4.512448
      px      :     1.532835
      py      :     1.356177
      dz2     :     0.005027  d :     0.062796
      dxz     :     0.009939
      dyz     :     0.009968
      dx2y2   :     0.008179
      dxy     :     0.029682
      f0      :     0.001808  f :     0.017041
      f+1     :     0.000534
      f-1     :     0.001775
      f+2     :     0.000519
      f-2     :     0.003549
      f+3     :     0.005518
      f-3     :     0.003338
 65 H s       :     0.639572  s :     0.639572
      pz      :     0.119006  p :     0.396579
      px      :     0.131389
      py      :     0.146185
      dz2     :     0.011114  d :     0.103548
      dxz     :     0.009084
      dyz     :     0.027161
      dx2y2   :     0.025834
      dxy     :     0.030355
 66 H s       :     0.611270  s :     0.611270
      pz      :     0.122606  p :     0.387996
      px      :     0.153224
      py      :     0.112166
      dz2     :     0.015685  d :     0.088197
      dxz     :     0.018725
      dyz     :     0.012175
      dx2y2   :     0.022086
      dxy     :     0.019525
 67 O s       :     3.149349  s :     3.149349
      pz      :     1.635996  p :     4.380012
      px      :     1.389123
      py      :     1.354892
      dz2     :     0.019569  d :     0.105140
      dxz     :     0.007495
      dyz     :     0.008808
      dx2y2   :     0.045190
      dxy     :     0.024078
      f0      :     0.001787  f :     0.021561
      f+1     :     0.002207
      f-1     :     0.001966
      f+2     :     0.000818
      f-2     :     0.000909
      f+3     :     0.006768
      f-3     :     0.007106
 68 H s       :     0.595270  s :     0.595270
      pz      :     0.113976  p :     0.440355
      px      :     0.243371
      py      :     0.083008
      dz2     :     0.008129  d :     0.098292
      dxz     :     0.033877
      dyz     :     0.001760
      dx2y2   :     0.028932
      dxy     :     0.025593
 69 H s       :     0.628245  s :     0.628245
      pz      :     0.130688  p :     0.412013
      px      :     0.100643
      py      :     0.180682
      dz2     :     0.010709  d :     0.113858
      dxz     :     0.000990
      dyz     :     0.041210
      dx2y2   :     0.026227
      dxy     :     0.034722
 70 O s       :     3.229031  s :     3.229031
      pz      :     1.643093  p :     4.462691
      px      :     1.470920
      py      :     1.348677
      dz2     :     0.011828  d :     0.098757
      dxz     :     0.014920
      dyz     :     0.013125
      dx2y2   :     0.025309
      dxy     :     0.033575
      f0      :     0.002362  f :     0.022730
      f+1     :     0.000894
      f-1     :     0.001946
      f+2     :     0.001907
      f-2     :     0.004047
      f+3     :     0.006255
      f-3     :     0.005320
 71 H s       :     0.571124  s :     0.571124
      pz      :     0.093261  p :     0.429619
      px      :     0.104176
      py      :     0.232183
      dz2     :     0.008294  d :     0.083831
      dxz     :     0.003694
      dyz     :     0.023435
      dx2y2   :     0.020982
      dxy     :     0.027426
 72 H s       :     0.621456  s :     0.621456
      pz      :     0.119542  p :     0.373066
      px      :     0.163917
      py      :     0.089607
      dz2     :     0.015412  d :     0.098618
      dxz     :     0.026410
      dyz     :     0.007772
      dx2y2   :     0.028060
      dxy     :     0.020964
 73 O s       :     3.196646  s :     3.196646
      pz      :     1.450824  p :     4.420987
      px      :     1.552479
      py      :     1.417685
      dz2     :     0.028514  d :     0.109439
      dxz     :     0.015846
      dyz     :     0.029789
      dx2y2   :     0.018583
      dxy     :     0.016707
      f0      :     0.003401  f :     0.020344
      f+1     :     0.004015
      f-1     :     0.004029
      f+2     :     0.001303
      f-2     :     0.003285
      f+3     :     0.002580
      f-3     :     0.001732
 74 H s       :     0.622891  s :     0.622891
      pz      :     0.160246  p :     0.359769
      px      :     0.109165
      py      :     0.090359
      dz2     :     0.031949  d :     0.095647
      dxz     :     0.024802
      dyz     :     0.021338
      dx2y2   :     0.009959
      dxy     :     0.007600
 75 H s       :     0.620177  s :     0.620177
      pz      :     0.110800  p :     0.403539
      px      :     0.126662
      py      :     0.166078
      dz2     :     0.009835  d :     0.101213
      dxz     :     0.011341
      dyz     :     0.025429
      dx2y2   :     0.030918
      dxy     :     0.023690
 76 O s       :     3.179513  s :     3.179513
      pz      :     1.350675  p :     4.467595
      px      :     1.537966
      py      :     1.578954
      dz2     :     0.009489  d :     0.067215
      dxz     :     0.028499
      dyz     :     0.016644
      dx2y2   :     0.008039
      dxy     :     0.004543
      f0      :     0.002103  f :     0.017090
      f+1     :     0.003934
      f-1     :     0.001286
      f+2     :     0.004192
      f-2     :     0.003588
      f+3     :     0.001596
      f-3     :     0.000390
 77 H s       :     0.627394  s :     0.627394
      pz      :     0.122117  p :     0.389624
      px      :     0.157001
      py      :     0.110506
      dz2     :     0.027071  d :     0.104522
      dxz     :     0.025729
      dyz     :     0.018735
      dx2y2   :     0.016010
      dxy     :     0.016976
 78 H s       :     0.627247  s :     0.627247
      pz      :     0.126683  p :     0.403693
      px      :     0.130023
      py      :     0.146987
      dz2     :     0.027938  d :     0.108690
      dxz     :     0.023628
      dyz     :     0.022381
      dx2y2   :     0.018572
      dxy     :     0.016171
 79 O s       :     3.174764  s :     3.174764
      pz      :     1.619873  p :     4.395546
      px      :     1.467054
      py      :     1.308619
      dz2     :     0.018899  d :     0.094828
      dxz     :     0.008564
      dyz     :     0.009622
      dx2y2   :     0.020895
      dxy     :     0.036847
      f0      :     0.001443  f :     0.021472
      f+1     :     0.002092
      f-1     :     0.002035
      f+2     :     0.000497
      f-2     :     0.003388
      f+3     :     0.008593
      f-3     :     0.003424
 80 H s       :     0.611954  s :     0.611954
      pz      :     0.103192  p :     0.355599
      px      :     0.131176
      py      :     0.121230
      dz2     :     0.008379  d :     0.095126
      dxz     :     0.011283
      dyz     :     0.021455
      dx2y2   :     0.026645
      dxy     :     0.027364
 81 H s       :     0.620722  s :     0.620722
      pz      :     0.137260  p :     0.407554
      px      :     0.142401
      py      :     0.127892
      dz2     :     0.019846  d :     0.107502
      dxz     :     0.016734
      dyz     :     0.020543
      dx2y2   :     0.024883
      dxy     :     0.025498
 82 O s       :     3.204071  s :     3.204071
      pz      :     1.400748  p :     4.421918
      px      :     1.534514
      py      :     1.486656
      dz2     :     0.042670  d :     0.092913
      dxz     :     0.006116
      dyz     :     0.007367
      dx2y2   :     0.018207
      dxy     :     0.018554
      f0      :     0.007533  f :     0.021647
      f+1     :     0.002400
      f-1     :     0.003657
      f+2     :     0.000535
      f-2     :     0.001039
      f+3     :     0.002164
      f-3     :     0.004318
 83 H s       :     0.613425  s :     0.613425
      pz      :     0.227040  p :     0.439608
      px      :     0.106970
      py      :     0.105599
      dz2     :     0.033408  d :     0.102790
      dxz     :     0.033638
      dyz     :     0.034807
      dx2y2   :     0.000472
      dxy     :     0.000465
 84 H s       :     0.607094  s :     0.607094
      pz      :     0.078428  p :     0.345489
      px      :     0.135496
      py      :     0.131565
      dz2     :     0.011467  d :     0.091408
      dxz     :     0.013463
      dyz     :     0.011966
      dx2y2   :     0.029988
      dxy     :     0.024524
 85 O s       :     3.135584  s :     3.135584
      pz      :     1.344575  p :     4.362356
      px      :     1.605309
      py      :     1.412472
      dz2     :     0.038880  d :     0.094177
      dxz     :     0.004347
      dyz     :     0.016195
      dx2y2   :     0.023958
      dxy     :     0.010796
      f0      :     0.007722  f :     0.019341
      f+1     :     0.000901
      f-1     :     0.003372
      f+2     :     0.002134
      f-2     :     0.000491
      f+3     :     0.001642
      f-3     :     0.003078
 86 H s       :     0.633871  s :     0.633871
      pz      :     0.107490  p :     0.449629
      px      :     0.132185
      py      :     0.209954
      dz2     :     0.016588  d :     0.114502
      dxz     :     0.003672
      dyz     :     0.029060
      dx2y2   :     0.025917
      dxy     :     0.039265
 87 H s       :     0.628164  s :     0.628164
      pz      :     0.174384  p :     0.403944
      px      :     0.127751
      py      :     0.101808
      dz2     :     0.033411  d :     0.110708
      dxz     :     0.040388
      dyz     :     0.035910
      dx2y2   :     0.000478
      dxy     :     0.000521
 88 O s       :     3.202428  s :     3.202428
      pz      :     1.597734  p :     4.442074
      px      :     1.511537
      py      :     1.332803
      dz2     :     0.023756  d :     0.082745
      dxz     :     0.005451
      dyz     :     0.009422
      dx2y2   :     0.017613
      dxy     :     0.026503
      f0      :     0.002289  f :     0.018003
      f+1     :     0.001559
      f-1     :     0.000930
      f+2     :     0.001902
      f-2     :     0.001837
      f+3     :     0.003443
      f-3     :     0.006042
 89 H s       :     0.609511  s :     0.609511
      pz      :     0.118328  p :     0.436778
      px      :     0.207101
      py      :     0.111349
      dz2     :     0.009566  d :     0.097483
      dxz     :     0.023907
      dyz     :     0.010797
      dx2y2   :     0.031483
      dxy     :     0.021728
 90 H s       :     0.616908  s :     0.616908
      pz      :     0.119861  p :     0.379763
      px      :     0.109988
      py      :     0.149914
      dz2     :     0.013026  d :     0.101146
      dxz     :     0.004600
      dyz     :     0.031210
      dx2y2   :     0.021236
      dxy     :     0.031074
 91 O s       :     3.212196  s :     3.212196
      pz      :     1.521449  p :     4.445955
      px      :     1.563984
      py      :     1.360522
      dz2     :     0.011651  d :     0.081524
      dxz     :     0.021991
      dyz     :     0.010713
      dx2y2   :     0.028522
      dxy     :     0.008646
      f0      :     0.000259  f :     0.019589
      f+1     :     0.003334
      f-1     :     0.003557
      f+2     :     0.003138
      f-2     :     0.002811
      f+3     :     0.002094
      f-3     :     0.004396
 92 H s       :     0.602500  s :     0.602500
      pz      :     0.138797  p :     0.353276
      px      :     0.135464
      py      :     0.079015
      dz2     :     0.026923  d :     0.093607
      dxz     :     0.024110
      dyz     :     0.013746
      dx2y2   :     0.016601
      dxy     :     0.012227
 93 H s       :     0.627707  s :     0.627707
      pz      :     0.112320  p :     0.441762
      px      :     0.118956
      py      :     0.210486
      dz2     :     0.008461  d :     0.106286
      dxz     :     0.000602
      dyz     :     0.036266
      dx2y2   :     0.024677
      dxy     :     0.036280
 94 O s       :     3.191673  s :     3.191673
      pz      :     1.332615  p :     4.471301
      px      :     1.595939
      py      :     1.542747
      dz2     :     0.038163  d :     0.109994
      dxz     :     0.011398
      dyz     :     0.021103
      dx2y2   :     0.006056
      dxy     :     0.033274
      f0      :     0.005456  f :     0.017519
      f+1     :     0.001339
      f-1     :     0.003654
      f+2     :     0.000715
      f-2     :     0.003403
      f+3     :     0.002021
      f-3     :     0.000932
 95 H s       :     0.615721  s :     0.615721
      pz      :     0.211835  p :     0.433366
      px      :     0.109527
      py      :     0.112004
      dz2     :     0.029373  d :     0.097776
      dxz     :     0.032662
      dyz     :     0.032190
      dx2y2   :     0.001938
      dxy     :     0.001612
 96 H s       :     0.606220  s :     0.606220
      pz      :     0.113800  p :     0.480261
      px      :     0.166844
      py      :     0.199617
      dz2     :     0.019359  d :     0.099529
      dxz     :     0.013840
      dyz     :     0.018293
      dx2y2   :     0.025684
      dxy     :     0.022353
 97 O s       :     3.201452  s :     3.201452
      pz      :     1.354592  p :     4.440218
      px      :     1.630821
      py      :     1.454804
      dz2     :     0.023899  d :     0.084422
      dxz     :     0.013540
      dyz     :     0.017580
      dx2y2   :     0.012891
      dxy     :     0.016512
      f0      :     0.004632  f :     0.016876
      f+1     :     0.003723
      f-1     :     0.000669
      f+2     :     0.002028
      f-2     :     0.002242
      f+3     :     0.002082
      f-3     :     0.001501
 98 H s       :     0.608067  s :     0.608067
      pz      :     0.151665  p :     0.338765
      px      :     0.110278
      py      :     0.076821
      dz2     :     0.030616  d :     0.088522
      dxz     :     0.028845
      dyz     :     0.022812
      dx2y2   :     0.003633
      dxy     :     0.002615
 99 H s       :     0.630097  s :     0.630097
      pz      :     0.091745  p :     0.382441
      px      :     0.120232
      py      :     0.170464
      dz2     :     0.017205  d :     0.102879
      dxz     :     0.007962
      dyz     :     0.023253
      dx2y2   :     0.025630
      dxy     :     0.028829
100 O s       :     3.216800  s :     3.216800
      pz      :     1.375227  p :     4.544240
      px      :     1.678110
      py      :     1.490902
      dz2     :     0.031483  d :     0.074732
      dxz     :     0.004423
      dyz     :     0.019079
      dx2y2   :     0.010775
      dxy     :     0.008972
      f0      :     0.006044  f :     0.015986
      f+1     :     0.001386
      f-1     :     0.002293
      f+2     :     0.002771
      f-2     :     0.000475
      f+3     :     0.001152
      f-3     :     0.001864
101 H s       :     0.623129  s :     0.623129
      pz      :     0.205888  p :     0.425431
      px      :     0.118865
      py      :     0.100679
      dz2     :     0.032641  d :     0.101507
      dxz     :     0.035482
      dyz     :     0.030532
      dx2y2   :     0.001235
      dxy     :     0.001617
102 H s       :     0.609990  s :     0.609990
      pz      :     0.077729  p :     0.358072
      px      :     0.106360
      py      :     0.173983
      dz2     :     0.014479  d :     0.090572
      dxz     :     0.005363
      dyz     :     0.021908
      dx2y2   :     0.023038
      dxy     :     0.025785
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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 


                      *****************************
                      * 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      6.0871     6.0000    -0.0871     3.5872     3.5872    -0.0000
  1 H      0.6793     1.0000     0.3207     0.8480     0.8480    -0.0000
  2 H      0.8023     1.0000     0.1977     0.9937     0.9937    -0.0000
  3 C      6.3889     6.0000    -0.3889     3.6441     3.6441    -0.0000
  4 H      0.8678     1.0000     0.1322     0.9662     0.9662    -0.0000
  5 H      0.8173     1.0000     0.1827     0.9255     0.9255    -0.0000
  6 C      6.0921     6.0000    -0.0921     3.3400     3.3400     0.0000
  7 H      0.8658     1.0000     0.1342     1.0104     1.0104     0.0000
  8 H      0.8753     1.0000     0.1247     1.0169     1.0169     0.0000
  9 C      6.2844     6.0000    -0.2844     3.5915     3.5915    -0.0000
 10 H      0.8315     1.0000     0.1685     0.9760     0.9760    -0.0000
 11 H      0.8117     1.0000     0.1883     0.9607     0.9607    -0.0000
 12 O      8.5682     8.0000    -0.5682     1.8066     1.8066     0.0000
 13 H      0.7329     1.0000     0.2671     0.9375     0.9375    -0.0000
 14 O      8.5215     8.0000    -0.5215     1.7495     1.7495    -0.0000
 15 H      0.8585     1.0000     0.1415     1.0500     1.0500    -0.0000
 16 O      8.5423     8.0000    -0.5423     2.1148     2.1148     0.0000
 17 H      0.7901     1.0000     0.2099     0.9907     0.9907    -0.0000
 18 H      0.7084     1.0000     0.2916     0.9147     0.9147     0.0000
 19 O      8.6476     8.0000    -0.6476     1.9343     1.9343     0.0000
 20 H      0.6826     1.0000     0.3174     0.9290     0.9290     0.0000
 21 H      0.6588     1.0000     0.3412     0.8830     0.8830     0.0000
 22 O      8.6122     8.0000    -0.6122     1.8546     1.8546    -0.0000
 23 H      0.6883     1.0000     0.3117     0.9283     0.9283     0.0000
 24 H      0.6924     1.0000     0.3076     0.9431     0.9431    -0.0000
 25 O      8.6152     8.0000    -0.6152     2.1310     2.1310     0.0000
 26 H      0.7210     1.0000     0.2790     0.9435     0.9435    -0.0000
 27 H      0.7190     1.0000     0.2810     0.9130     0.9130     0.0000
 28 O      8.4952     8.0000    -0.4952     1.9819     1.9819    -0.0000
 29 H      0.7274     1.0000     0.2726     0.9444     0.9444     0.0000
 30 H      0.7543     1.0000     0.2457     0.9878     0.9878    -0.0000
 31 O      8.3924     8.0000    -0.3924     1.9499     1.9499     0.0000
 32 H      0.8233     1.0000     0.1767     1.0202     1.0202    -0.0000
 33 H      0.7872     1.0000     0.2128     1.0071     1.0071    -0.0000
 34 O      8.5755     8.0000    -0.5755     1.9323     1.9323    -0.0000
 35 H      0.6882     1.0000     0.3118     0.9762     0.9762     0.0000
 36 H      0.7255     1.0000     0.2745     0.9649     0.9649    -0.0000
 37 O      8.5439     8.0000    -0.5439     1.9225     1.9225    -0.0000
 38 H      0.7467     1.0000     0.2533     0.9653     0.9653    -0.0000
 39 H      0.7171     1.0000     0.2829     0.9743     0.9743    -0.0000
 40 O      8.5668     8.0000    -0.5668     1.9039     1.9039     0.0000
 41 H      0.7057     1.0000     0.2943     0.9504     0.9504     0.0000
 42 H      0.7302     1.0000     0.2698     0.9635     0.9635     0.0000
 43 O      8.5357     8.0000    -0.5357     1.9717     1.9717     0.0000
 44 H      0.7524     1.0000     0.2476     0.9638     0.9638     0.0000
 45 H      0.7163     1.0000     0.2837     0.9768     0.9768     0.0000
 46 O      8.6299     8.0000    -0.6299     1.8081     1.8081     0.0000
 47 H      0.7074     1.0000     0.2926     0.9480     0.9480    -0.0000
 48 H      0.6757     1.0000     0.3243     0.9073     0.9073    -0.0000
 49 O      8.6466     8.0000    -0.6466     1.7828     1.7828     0.0000
 50 H      0.7170     1.0000     0.2830     0.9487     0.9487     0.0000
 51 H      0.6808     1.0000     0.3192     0.9397     0.9397     0.0000
 52 O      8.4602     8.0000    -0.4602     1.9006     1.9006     0.0000
 53 H      0.7887     1.0000     0.2113     0.9827     0.9827     0.0000
 54 H      0.7274     1.0000     0.2726     0.9311     0.9311    -0.0000
 55 O      8.5509     8.0000    -0.5509     1.9308     1.9308    -0.0000
 56 H      0.7116     1.0000     0.2884     1.0023     1.0023     0.0000
 57 H      0.7116     1.0000     0.2884     1.0124     1.0124    -0.0000
 58 O      8.7381     8.0000    -0.7381     1.8365     1.8365     0.0000
 59 H      0.6717     1.0000     0.3283     0.9086     0.9086     0.0000
 60 H      0.6143     1.0000     0.3857     0.8697     0.8697     0.0000
 61 O      8.5915     8.0000    -0.5915     1.9036     1.9036    -0.0000
 62 H      0.6865     1.0000     0.3135     0.9509     0.9509     0.0000
 63 H      0.7001     1.0000     0.2999     0.9550     0.9550     0.0000
 64 O      8.5913     8.0000    -0.5913     1.8397     1.8397     0.0000
 65 H      0.7363     1.0000     0.2637     0.9440     0.9440     0.0000
 66 H      0.6869     1.0000     0.3131     0.9486     0.9486     0.0000
 67 O      8.4552     8.0000    -0.4552     1.9655     1.9655    -0.0000
 68 H      0.7304     1.0000     0.2696     0.9727     0.9727    -0.0000
 69 H      0.7659     1.0000     0.2341     0.9795     0.9795     0.0000
 70 O      8.5855     8.0000    -0.5855     1.8044     1.8044    -0.0000
 71 H      0.6802     1.0000     0.3198     0.9455     0.9455    -0.0000
 72 H      0.7527     1.0000     0.2473     0.9623     0.9623     0.0000
 73 O      8.4151     8.0000    -0.4151     1.9491     1.9491     0.0000
 74 H      0.7819     1.0000     0.2181     0.9869     0.9869     0.0000
 75 H      0.7925     1.0000     0.2075     0.9949     0.9949     0.0000
 76 O      8.5177     8.0000    -0.5177     1.9427     1.9427     0.0000
 77 H      0.7648     1.0000     0.2352     1.0102     1.0102    -0.0000
 78 H      0.6993     1.0000     0.3007     0.9478     0.9478     0.0000
 79 O      8.4933     8.0000    -0.4933     1.9339     1.9339    -0.0000
 80 H      0.7266     1.0000     0.2734     0.9594     0.9594     0.0000
 81 H      0.7457     1.0000     0.2543     0.9711     0.9711    -0.0000
 82 O      8.5517     8.0000    -0.5517     1.9307     1.9307     0.0000
 83 H      0.7126     1.0000     0.2874     0.9482     0.9482     0.0000
 84 H      0.6977     1.0000     0.3023     0.9419     0.9419     0.0000
 85 O      8.4287     8.0000    -0.4287     1.9412     1.9412    -0.0000
 86 H      0.8033     1.0000     0.1967     1.0087     1.0087     0.0000
 87 H      0.7604     1.0000     0.2396     0.9830     0.9830     0.0000
 88 O      8.5944     8.0000    -0.5944     1.8898     1.8898    -0.0000
 89 H      0.6835     1.0000     0.3165     0.9245     0.9245     0.0000
 90 H      0.6984     1.0000     0.3016     0.9460     0.9460     0.0000
 91 O      8.5199     8.0000    -0.5199     1.8857     1.8857     0.0000
 92 H      0.7008     1.0000     0.2992     0.9298     0.9298     0.0000
 93 H      0.7669     1.0000     0.2331     0.9566     0.9566    -0.0000
 94 O      8.5776     8.0000    -0.5776     1.8980     1.8980     0.0000
 95 H      0.6887     1.0000     0.3113     0.9371     0.9371     0.0000
 96 H      0.7557     1.0000     0.2443     1.0096     1.0096     0.0000
 97 O      8.5278     8.0000    -0.5278     1.9241     1.9241     0.0000
 98 H      0.6844     1.0000     0.3156     0.9268     0.9268    -0.0000
 99 H      0.7476     1.0000     0.2524     0.9753     0.9753    -0.0000
100 O      8.5957     8.0000    -0.5957     1.8199     1.8199    -0.0000
101 H      0.7257     1.0000     0.2743     0.9867     0.9867     0.0000
102 H      0.7006     1.0000     0.2994     0.9753     0.9753    -0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
219 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
220 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
221 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
222 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
223 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
224 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
225 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
226 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
227 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
228 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
229 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
230 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
231 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
232 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
233 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
234 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
235 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
236 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
237 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
238 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
239 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
240 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
241 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
242 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
243 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
244 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9448 B(  0-C ,  2-H ) :   1.0043 B(  0-C ,  3-C ) :   0.6950 
B(  0-C , 14-O ) :   0.7404 B(  3-C ,  4-H ) :   1.0807 B(  3-C ,  5-H ) :   1.0091 
B(  3-C ,  6-C ) :   0.8116 B(  6-C ,  7-H ) :   0.9780 B(  6-C ,  8-H ) :   0.9978 
B(  6-C ,  9-C ) :   0.5813 B(  6-C , 10-H ) :  -0.1157 B(  9-C , 10-H ) :   1.1060 
B(  9-C , 11-H ) :   1.0062 B(  9-C , 12-O ) :   0.8062 B( 12-O , 13-H ) :   0.8946 
B( 14-O , 15-H ) :   0.9619 B( 16-O , 17-H ) :   0.9927 B( 16-O , 18-H ) :   0.9447 
B( 19-O , 20-H ) :   0.8656 B( 19-O , 21-H ) :   0.8673 B( 22-O , 23-H ) :   0.8493 
B( 22-O , 24-H ) :   0.8671 B( 25-O , 26-H ) :   0.9242 B( 25-O , 27-H ) :   0.9554 
B( 28-O , 29-H ) :   0.9269 B( 28-O , 30-H ) :   0.9434 B( 31-O , 32-H ) :   0.9839 
B( 31-O , 33-H ) :   0.9515 B( 34-O , 35-H ) :   0.8882 B( 34-O , 36-H ) :   0.9515 
B( 37-O , 38-H ) :   0.9460 B( 37-O , 39-H ) :   0.9137 B( 40-O , 41-H ) :   0.9101 
B( 40-O , 42-H ) :   0.9553 B( 43-O , 44-H ) :   0.9213 B( 43-O , 45-H ) :   0.9746 
B( 46-O , 47-H ) :   0.9357 B( 46-O , 48-H ) :   0.8364 B( 49-O , 50-H ) :   0.9342 
B( 49-O , 51-H ) :   0.8626 B( 52-O , 53-H ) :   0.9537 B( 52-O , 54-H ) :   0.9126 
B( 55-O , 56-H ) :   0.9565 B( 55-O , 57-H ) :   0.9391 B( 58-O , 59-H ) :   0.9063 
B( 58-O , 60-H ) :   0.7898 B( 61-O , 62-H ) :   0.9390 B( 61-O , 63-H ) :   0.9456 
B( 64-O , 65-H ) :   0.9309 B( 64-O , 66-H ) :   0.8834 B( 67-O , 68-H ) :   0.9044 
B( 67-O , 69-H ) :   0.9660 B( 70-O , 71-H ) :   0.8432 B( 70-O , 72-H ) :   0.9388 
B( 73-O , 74-H ) :   0.9678 B( 73-O , 75-H ) :   0.9537 B( 76-O , 77-H ) :   0.9902 
B( 76-O , 78-H ) :   0.9337 B( 79-O , 80-H ) :   0.9407 B( 79-O , 81-H ) :   0.9243 
B( 82-O , 83-H ) :   0.8872 B( 82-O , 84-H ) :   0.9224 B( 85-O , 86-H ) :   0.9499 
B( 85-O , 87-H ) :   0.9702 B( 88-O , 89-H ) :   0.8593 B( 88-O , 90-H ) :   0.9395 
B( 91-O , 92-H ) :   0.9189 B( 91-O , 93-H ) :   0.9055 B( 94-O , 95-H ) :   0.8485 
B( 94-O , 96-H ) :   0.9546 B( 97-O , 98-H ) :   0.9153 B( 97-O , 99-H ) :   0.9549 
B(100-O ,101-H ) :   0.9212 B(100-O ,102-H ) :   0.9252 

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

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

Total SCF time: 0 days 0 hours 9 min 35 sec 

Total time                  ....     575.620 sec
Sum of individual times     ....     558.714 sec  ( 97.1%)

Fock matrix formation       ....     495.009 sec  ( 86.0%)
  Split-RI-J                ....      42.010 sec  (  8.5% of F)
  Chain of spheres X        ....     415.615 sec  ( 84.0% of F)
  XC integration            ....      30.403 sec  (  6.1% of F)
    Basis function eval.    ....       5.568 sec  ( 18.3% of XC)
    Density eval.           ....      12.359 sec  ( 40.7% of XC)
    XC-Functional eval.     ....       0.254 sec  (  0.8% of XC)
    XC-Potential eval.      ....       8.519 sec  ( 28.0% of XC)
Diagonalization             ....      10.604 sec  (  1.8%)
Density matrix formation    ....       1.795 sec  (  0.3%)
Population analysis         ....       3.316 sec  (  0.6%)
Initial guess               ....       5.542 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.297 sec  (  2.0%)
SOSCF solution              ....       9.167 sec  (  1.6%)
Grid generation             ....      21.984 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 1047.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2695.752339545986
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  631
Basis set dimensions             ... 2562
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 25.8 sec)
RI-J gradient            (SHARK) ... done ( 10.5 sec)
COSX-gradient                    ... done (119.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1584 FIXED CARTESIAN COORDINATES
   1   C   :   -0.031956943   -0.016940474    0.005266251
   2   H   :   -0.009493311    0.009877835    0.001129279
   3   H   :    0.017652044    0.006113471   -0.011554330
   4   C   :   -0.026915634   -0.004266448   -0.051298626
   5   H   :    0.010702518   -0.002406087    0.016750925
   6   H   :   -0.001525045   -0.003847804    0.009657999
   7   C   :   -0.004306799   -0.004603622    0.037014791
   8   H   :   -0.002973432    0.003858697   -0.011855077
   9   H   :    0.002410261    0.003634914   -0.002878665
  10   C   :    0.012675921    0.007778427   -0.004588732
  11   H   :    0.007261163   -0.017602224   -0.005527208
  12   H   :    0.002716112    0.006236113   -0.007175139
  13   O   :    0.014603004    0.001756079   -0.023882288
  14   H   :   -0.018386154    0.011418405    0.023113576
  15   O   :    0.030922048   -0.008791721   -0.008335416
  16   H   :   -0.004312293    0.002768052    0.012692829
  17   O   :   -0.030338492    0.005370189   -0.017092359
  18   H   :    0.035610965    0.001793871    0.020453908
  19   H   :   -0.006978678   -0.007206167    0.002008121
  20   O   :    0.007109130    0.024493458    0.016281593
  21   H   :   -0.004680818   -0.018302866   -0.011383111
  22   H   :    0.000414327   -0.004709062   -0.004419400
  23   O   :    0.000282157    0.000842933    0.012068807
  24   H   :   -0.016596918    0.000149905   -0.004900927
  25   H   :    0.010465465    0.002556670   -0.013802801
  26   O   :    0.005284606   -0.026645640    0.025507835
  27   H   :   -0.004938190    0.010447206   -0.020202120
  28   H   :    0.005774201    0.016432472   -0.002515381
  29   O   :    0.004641925   -0.014471353   -0.020324513
  30   H   :    0.006086442    0.002666202    0.003784271
  31   H   :   -0.004591665    0.011727927    0.006866463
  32   O   :    0.019899472   -0.071296916    0.019905508
  33   H   :    0.031849902    0.036821560    0.012711500
  34   H   :   -0.048101033    0.029522514   -0.035473633
  35   O   :   -0.004504755   -0.031812941    0.005840995
  36   H   :    0.010820069    0.025307079   -0.016810173
  37   H   :   -0.009551870   -0.005303803    0.002343355
  38   O   :    0.016522774   -0.005121286    0.022326630
  39   H   :   -0.000983204    0.000459499   -0.007157877
  40   H   :   -0.006751388   -0.001275275   -0.009023485
  41   O   :    0.001961200    0.001281468    0.005441311
  42   H   :    0.006660677    0.010490826    0.011475325
  43   H   :   -0.002641715   -0.008545622   -0.010353968
  44   O   :    0.010486495    0.008282283    0.008158840
  45   H   :   -0.000748762   -0.001177663    0.003022645
  46   H   :    0.002056621   -0.006912061   -0.005320314
  47   O   :    0.005524458   -0.011576604    0.022456095
  48   H   :   -0.003228464    0.018994397   -0.014499397
  49   H   :    0.004226328   -0.004818629   -0.010549361
  50   O   :    0.002797931    0.019454283   -0.007274126
  51   H   :    0.005448323   -0.014886947    0.002770896
  52   H   :    0.001785681   -0.003886801    0.013467997
  53   O   :   -0.015552696    0.009554486   -0.003154766
  54   H   :    0.014249562   -0.000143125    0.001371825
  55   H   :    0.004381262   -0.016729711    0.000359966
  56   O   :    0.013144436   -0.021851283    0.000985789
  57   H   :   -0.010613070    0.009347567   -0.001305315
  58   H   :   -0.004616838    0.020633400    0.002824454
  59   O   :    0.019928805    0.028009111    0.006615208
  60   H   :   -0.001161345    0.011946298    0.005136781
  61   H   :   -0.019123220   -0.029049288    0.006073908
  62   O   :    0.004920266    0.009498958    0.006592153
  63   H   :   -0.002442878    0.008601100   -0.002334814
  64   H   :    0.006844014   -0.009730412    0.001933738
  65   O   :    0.017781505   -0.029582939    0.008770910
  66   H   :   -0.000232004    0.021244287    0.000298773
  67   H   :   -0.019302248    0.008185446   -0.010992108
  68   O   :    0.007116965   -0.045908199   -0.009544010
  69   H   :   -0.002981873    0.000800004    0.003733657
  70   H   :   -0.009108770    0.056031237    0.013051949
  71   O   :   -0.039421571   -0.031697080   -0.005391210
  72   H   :    0.031001117    0.018542936    0.002573540
  73   H   :    0.006023818    0.015910854   -0.000264577
  74   O   :   -0.008455273    0.004032175    0.020783591
  75   H   :   -0.001003762    0.002276491   -0.014113835
  76   H   :    0.007480552   -0.011241360   -0.005207117
  77   O   :    0.027485873    0.020963591    0.005643278
  78   H   :   -0.013383154    0.001736209    0.014176934
  79   H   :   -0.013248911   -0.021735249   -0.037081008
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 358   Q   :   -0.129132043   -0.195673486   -0.129363641
 359   Q   :   -0.265850265   -0.004336183    0.020923299
 360   Q   :    0.144555377    0.024831757   -0.259489394
 361   Q   :    0.133836231   -0.019183263    0.233937037
 362   Q   :    0.118436086    0.136734827   -0.214516528
 363   Q   :   -0.123514967    0.131166456    0.229150356
 364   Q   :   -0.003137055   -0.265528131   -0.020405783
 365   Q   :    0.233200474   -0.093754082   -0.113154121
 366   Q   :   -0.148843639   -0.114697293    0.215706859
 367   Q   :   -0.088233007    0.202021920   -0.091049050
 368   Q   :    0.270029611    0.004704323    0.081284788
 369   Q   :   -0.204610741   -0.134105820    0.100630965
 370   Q   :   -0.051522228    0.127322224   -0.186577983
 371   Q   :   -0.048616306    0.284202015   -0.099698125
 372   Q   :   -0.190111027   -0.130423033    0.194935501
 373   Q   :    0.237106047   -0.150798369   -0.089699053
 374   Q   :   -0.112461141   -0.199930509   -0.149071404
 375   Q   :    0.075863353    0.290894280   -0.106442205
 376   Q   :    0.034717614   -0.090338885    0.249210864
 377   Q   :   -0.015433053    0.243947887    0.112476976
 378   Q   :    0.122078794   -0.232243028    0.142240016
 379   Q   :   -0.107798021   -0.009955622   -0.254899798
 380   Q   :   -0.056802285   -0.006153359    0.298444164
 381   Q   :    0.188856514   -0.096145664   -0.127356408
 382   Q   :   -0.130914037    0.105796562   -0.167154128
 383   Q   :    0.241736807   -0.033675901   -0.046243815
 384   Q   :   -0.147912493    0.215969144   -0.041169372
 385   Q   :   -0.106688331   -0.177264030    0.084656792
 386   Q   :   -0.081753189    0.205286251   -0.201824926
 387   Q   :    0.054767756   -0.259857374   -0.077280225
 388   Q   :    0.016297572    0.049833150    0.283246850
 389   Q   :   -0.265228115   -0.125548653   -0.049598120
 390   Q   :    0.073728996    0.292332594   -0.087288331
 391   Q   :    0.202524696   -0.174518817    0.138022119
 392   Q   :    0.079056551   -0.231949723    0.169290315
 393   Q   :    0.196255630    0.095144788   -0.217557442
 394   Q   :   -0.272346200    0.139860190    0.043272878
 395   Q   :   -0.082700991    0.105482179    0.240461142
 396   Q   :    0.007146950   -0.264670515   -0.077278907
 397   Q   :    0.065018931    0.169245622   -0.155796409
 398   Q   :   -0.135750368    0.157867403   -0.237089058
 399   Q   :    0.208172002   -0.188046108   -0.065184305
 400   Q   :   -0.063634749    0.027487000    0.313885835
 401   Q   :    0.230256268   -0.088036072   -0.119860234
 402   Q   :   -0.012934092    0.187717078    0.183742607
 403   Q   :   -0.203725121   -0.108950659   -0.075075389
 404   Q   :    0.035021809   -0.208993637    0.142061864
 405   Q   :   -0.121763526    0.225436271    0.080695884
 406   Q   :    0.089170489   -0.013051639   -0.226661428
 407   Q   :    0.236692414   -0.004845427    0.194315524
 408   Q   :   -0.129516651   -0.220821890   -0.114639493
 409   Q   :   -0.094425371    0.236757729   -0.077672726
 410   Q   :   -0.109333057   -0.204812522   -0.203221498
 411   Q   :    0.279256475    0.052422384    0.024576117
 412   Q   :   -0.171180606    0.153434771    0.183112941
 413   Q   :   -0.015454978    0.029892746   -0.283227435
 414   Q   :   -0.218741999   -0.029113729    0.194048844
 415   Q   :    0.225227302   -0.013235196    0.087575691
 416   Q   :   -0.060098542   -0.245151436   -0.057792189
 417   Q   :   -0.067977460    0.242608256   -0.113838779
 418   Q   :    0.143018195    0.012769142    0.175873840
 419   Q   :   -0.133153311    0.106813906    0.234023181
 420   Q   :   -0.062891135    0.034907725   -0.240808333
 421   Q   :    0.185438261   -0.144343182    0.018099615
 422   Q   :   -0.290186616   -0.070483920    0.018398210
 423   Q   :    0.114997645   -0.003024942   -0.243281968
 424   Q   :    0.170732129    0.084664067    0.224788021
 425   Q   :   -0.205557893    0.036538067    0.219198657
 426   Q   :    0.127131413    0.196691617   -0.130964145
 427   Q   :    0.083294627   -0.223099611   -0.091151499
 428   Q   :    0.067638527   -0.179936704    0.202470331
 429   Q   :    0.124217723    0.001506871   -0.231447654
 430   Q   :   -0.195525955    0.169804544    0.038028440
 431   Q   :   -0.201211463    0.206348482   -0.083029537
 432   Q   :    0.079809050   -0.002464679    0.257780089
 433   Q   :    0.115770862   -0.191208065   -0.181311360
 434   Q   :    0.027191552   -0.156206290    0.228259439
 435   Q   :   -0.249624314    0.086003384   -0.140010879
 436   Q   :    0.219913881    0.076797487   -0.085749658
 437   Q   :   -0.206182145   -0.159313754   -0.059956002
 438   Q   :   -0.002633484    0.246591177   -0.041469189
 439   Q   :    0.217601629   -0.088325943    0.099974670
 440   Q   :   -0.075863520   -0.256761401   -0.133150820
 441   Q   :    0.048025353    0.248020541   -0.112535691
 442   Q   :    0.033833710    0.008830067    0.251290260
 443   Q   :    0.005232780   -0.168578830    0.216459351
 444   Q   :    0.147373481   -0.021809308   -0.227865538
 445   Q   :   -0.143886131    0.182600482    0.007397044
 446   Q   :   -0.249812608   -0.077147910   -0.096240326
 447   Q   :    0.072227557   -0.032056976    0.272491396
 448   Q   :    0.173160162    0.112072134   -0.181326877
 449   Q   :    0.003200091   -0.225976993    0.182129221
 450   Q   :   -0.055964495    0.269788052    0.064522659
 451   Q   :    0.057003425   -0.048807579   -0.242145613
 452   Q   :    0.276448369    0.101971827    0.046465771
 453   Q   :   -0.243206026    0.132636581   -0.043896315
 454   Q   :   -0.040231246   -0.236940384    0.004855545
 455   Q   :   -0.259252916    0.096706173   -0.092660228
 456   Q   :    0.061817880   -0.078485702    0.279766384
 457   Q   :    0.190560546   -0.027268883   -0.186078514
 458   Q   :   -0.162247868    0.024297157   -0.244419676
 459   Q   :    0.203787961    0.187411612    0.106104887
 460   Q   :   -0.044023059   -0.210745568    0.129840749
 461   Q   :   -0.001950791    0.067031237    0.252236436
 462   Q   :    0.060337230    0.172309463   -0.230091176
 463   Q   :   -0.057780427   -0.241096540   -0.034163380
 464   Q   :    0.191031739   -0.078568359   -0.145279373
 465   Q   :   -0.251307994    0.103093135   -0.055443631
 466   Q   :    0.059347406   -0.021628139    0.210680078
 467   Q   :    0.211025255    0.095705214   -0.147951133
 468   Q   :   -0.020487280   -0.071470756    0.246350827
 469   Q   :   -0.189538132   -0.030311897   -0.106248255
 470   Q   :   -0.229688644   -0.041040552    0.184299547
 471   Q   :    0.010236784    0.175919633   -0.240186268
 472   Q   :    0.221358767   -0.128151895    0.049837286
 473   Q   :    0.146942478   -0.109639350    0.234112481
 474   Q   :    0.098021669    0.182701805   -0.175213781
 475   Q   :   -0.246551252   -0.081827526   -0.056705305
 476   Q   :   -0.130654944    0.179176604   -0.115056405
 477   Q   :   -0.039823192   -0.271428914   -0.029393532
 478   Q   :    0.159017202    0.077943500    0.152060701
 479   Q   :    0.274803639    0.009240711   -0.051891824
 480   Q   :   -0.178235072   -0.215797802   -0.109284913
 481   Q   :   -0.090409072    0.194726768    0.148924905
 482   Q   :   -0.293672664   -0.068831655    0.107114281
 483   Q   :    0.019497715    0.065649545   -0.330300499
 484   Q   :    0.278951613    0.004286271    0.224260377
 485   Q   :   -0.160459456    0.002371296   -0.197307175
 486   Q   :    0.175927160    0.187953496    0.052459528
 487   Q   :   -0.022326745   -0.181471060    0.149816159
 488   Q   :   -0.009068205    0.012691213   -0.282851894
 489   Q   :    0.166892534   -0.098646227    0.136025652
 490   Q   :   -0.168411040    0.089605179    0.147377089
 491   Q   :    0.111176907    0.269774948   -0.001886211
 492   Q   :    0.114144311   -0.224997700   -0.155927275
 493   Q   :   -0.224802305   -0.052375987    0.153425720
 494   Q   :    0.060041906    0.234307350   -0.163220019
 495   Q   :   -0.214098932   -0.016743116    0.213048880
 496   Q   :    0.143532153   -0.220240415   -0.042509526
 497   Q   :    0.076978659   -0.002524633   -0.306117740
 498   Q   :   -0.164165012   -0.209287543    0.103513952
 499   Q   :    0.088736891    0.216084784    0.196884482
 500   Q   :    0.044656927    0.227187812   -0.077338889
 501   Q   :    0.185783309   -0.210172609   -0.000897006
 502   Q   :   -0.220752614   -0.029446825    0.067282450
 503   Q   :    0.035453192   -0.257065461   -0.073141680
 504   Q   :    0.179800760    0.224934197   -0.097846445
 505   Q   :   -0.217689103    0.033965171    0.164831798
 506   Q   :    0.255119900   -0.092190913    0.074863708
 507   Q   :   -0.192894482   -0.132252276   -0.171000817
 508   Q   :   -0.064579786    0.216007017    0.099404910
 509   Q   :   -0.069356316    0.036656640    0.290981671
 510   Q   :    0.101724831    0.180472127   -0.151320182
 511   Q   :   -0.033197985   -0.218098770   -0.143158967
 512   Q   :    0.123210197   -0.147698573    0.181520966
 513   Q   :   -0.015458508   -0.021673021   -0.226121471
 514   Q   :   -0.110958397    0.162896095    0.051213406
 515   Q   :   -0.017611879   -0.138907243   -0.247370372
 516   Q   :   -0.211350663    0.081607613    0.151005482
 517   Q   :    0.236285096    0.042945229    0.088358688
 518   Q   :    0.253287002    0.069976798    0.050373392
 519   Q   :   -0.090006364   -0.137140995   -0.236715129
 520   Q   :   -0.173180559    0.063171248    0.190172247
 521   Q   :    0.209607926    0.045129523    0.141967675
 522   Q   :   -0.284493160    0.070113405    0.083719812
 523   Q   :    0.059133812   -0.117351233   -0.235667856
 524   Q   :    0.284512435   -0.100771138    0.046516829
 525   Q   :   -0.117299232    0.142698875    0.183359710
 526   Q   :   -0.164173879   -0.049697990   -0.233711084
 527   Q   :   -0.066302710    0.282077438   -0.061136272
 528   Q   :   -0.094490112   -0.140897280    0.257244000
 529   Q   :    0.158200457   -0.141974335   -0.190928735
 530   Q   :   -0.106711183    0.060897076   -0.232056070
 531   Q   :    0.238194284    0.159433931    0.108072903
 532   Q   :   -0.115630372   -0.220385256    0.135727701
 533   Q   :    0.141156271   -0.018916737    0.210269945
 534   Q   :   -0.258213499   -0.033600205   -0.047640706
 535   Q   :    0.118819753    0.052592474   -0.166337975
 536   Q   :    0.015550779   -0.190102655    0.187112404
 537   Q   :   -0.093686503    0.270956186    0.032395554
 538   Q   :    0.089291879   -0.081054572   -0.216810633
 539   Q   :    0.163982546   -0.219674024    0.021250071
 540   Q   :   -0.203520953    0.063783308    0.137602750
 541   Q   :    0.043582076    0.152443374   -0.155337548
 542   Q   :    0.109923137   -0.276918255    0.043634323
 543   Q   :    0.040442267    0.178063839   -0.225371686
 544   Q   :   -0.145781770    0.095750363    0.174641179
 545   Q   :    0.154469769    0.140004569   -0.197133990
 546   Q   :   -0.293231684   -0.028521916   -0.019859789
 547   Q   :    0.124022210   -0.117805287    0.211474772
 548   Q   :    0.122906647   -0.170722220   -0.114591551
 549   Q   :   -0.075093088    0.255956666   -0.141008302
 550   Q   :   -0.057557956   -0.077354060    0.260852417
 551   Q   :   -0.120242783   -0.132275820    0.172602360
 552   Q   :    0.028828126    0.250683934   -0.007796538
 553   Q   :    0.086240826   -0.114921808   -0.158646071
 554   Q   :   -0.008477342   -0.264556100   -0.076180389
 555   Q   :    0.107775734    0.147418021    0.212615040
 556   Q   :   -0.105370611    0.112708526   -0.137895604
 557   Q   :    0.153796108    0.194219575   -0.070759578
 558   Q   :    0.055417838   -0.269631024    0.101549988
 559   Q   :   -0.203525560    0.078923513   -0.038965415
 560   Q   :    0.172938138    0.124634449   -0.133941873
 561   Q   :   -0.164313934   -0.207853943   -0.077065058
 562   Q   :   -0.019362941    0.095902752    0.216349803
 563   Q   :    0.180459866   -0.028266486    0.212519494
 564   Q   :    0.016248899    0.165235416   -0.208341602
 565   Q   :   -0.194912139   -0.135569819    0.008819102
 566   Q   :    0.192341734    0.111701654   -0.146389208
 567   Q   :   -0.226687396   -0.132415947   -0.104049365
 568   Q   :    0.036246135    0.016297645    0.245722382
 569   Q   :    0.193548640    0.146173403    0.123500301
 570   Q   :   -0.203037177    0.076133788   -0.150877655
 571   Q   :    0.009890488   -0.220924292    0.040640115
 572   Q   :   -0.178607821   -0.042116457    0.240897029
 573   Q   :    0.277280411    0.057750861    0.008649017
 574   Q   :   -0.107627251   -0.018906441   -0.242188571
 575   Q   :    0.199507393    0.032458585    0.226624803
 576   Q   :    0.102080047   -0.014432043   -0.292566932
 577   Q   :   -0.294886314   -0.014656131    0.072359267
 578   Q   :   -0.249072317   -0.164705002   -0.019910284
 579   Q   :    0.008782364    0.285375404   -0.082762265
 580   Q   :    0.248529216   -0.121518630    0.102124522
 581   Q   :    0.271451820    0.032956048    0.064179006
 582   Q   :   -0.193922269    0.184601200    0.018678213
 583   Q   :   -0.071872018   -0.207904178   -0.072167494
 584   Q   :   -0.180162053    0.215100591   -0.016661518
 585   Q   :    0.216412393   -0.038284713   -0.184313106
 586   Q   :   -0.033476061   -0.169035074    0.196227323
 587   Q   :    0.093069799    0.203099016   -0.153525788
 588   Q   :   -0.136599874   -0.227121042   -0.091661851
 589   Q   :    0.042642665    0.023190385    0.234365786
 590   Q   :   -0.116071149   -0.010139415    0.248995194
 591   Q   :   -0.052315925    0.209193488   -0.229392910
 592   Q   :    0.174540434   -0.209193598   -0.027214035
 593   Q   :   -0.245067105    0.003169234    0.081027696
 594   Q   :    0.174231366   -0.161573972    0.002148563
 595   Q   :    0.053456839    0.159819999   -0.086897483
 596   Q   :    0.061442456   -0.134842878   -0.217931200
 597   Q   :   -0.172088769    0.269987266   -0.004954038
 598   Q   :    0.102863356   -0.123367657    0.225127788
 599   Q   :   -0.081964353   -0.289518416   -0.073847653
 600   Q   :    0.216936468    0.128687258   -0.114093390
 601   Q   :   -0.134708956    0.155850743    0.190780544
 602   Q   :    0.036349908    0.077361803   -0.276908600
 603   Q   :    0.183987993   -0.131747423    0.169344364
 604   Q   :   -0.232548683    0.052230495    0.106108914
 605   Q   :    0.138538910   -0.009654748   -0.227558669
 606   Q   :   -0.256453044   -0.026005317    0.045071866
 607   Q   :    0.114906666    0.026563101    0.184479194
 608   Q   :    0.164518085    0.180975158   -0.116698047
 609   Q   :   -0.273041464    0.060538824    0.079485535
 610   Q   :    0.105023134   -0.245075192    0.038249409
 611   Q   :   -0.119657580    0.235538575   -0.100057727
 612   Q   :   -0.108560665   -0.138349827    0.238504907
 613   Q   :    0.222099688   -0.098982640   -0.139533418
 614   Q   :   -0.037271803   -0.201268541    0.217446306
 615   Q   :    0.166822778    0.219349547    0.013129223
 616   Q   :   -0.121118008   -0.011821575   -0.227242035
 617   Q   :   -0.110341342    0.247020219   -0.021732576
 618   Q   :    0.103113447   -0.157682712   -0.211014113
 619   Q   :    0.007183065   -0.084072126    0.236278944
 620   Q   :    0.148678684   -0.161447269   -0.108173916
 621   Q   :   -0.252637927   -0.024332390    0.093969420
 622   Q   :    0.104833659    0.185492605    0.021652891
 623   Q   :   -0.254403632    0.032949648    0.074580359
 624   Q   :    0.212066099    0.043296294    0.178127287
 625   Q   :    0.050441323   -0.069368496   -0.242424852
 626   Q   :    0.184085555    0.024569234   -0.240216566
 627   Q   :   -0.284671931   -0.064998815   -0.010615759
 628   Q   :    0.098818862    0.049867147    0.258431659
 629   Q   :    0.067582712   -0.058844381   -0.292696011
 630   Q   :   -0.134276456    0.228706434    0.072266215
 631   Q   :    0.062396608   -0.175425826    0.210970682

Difference to translation invariance:
           :   -0.0003497082    0.0002994362    0.0004422833

Difference to rotation invariance:
           :    0.0025707314   -0.0248853603    0.0071643603

Norm of the cartesian gradient     ...    6.3449968701
RMS gradient                       ...    0.1458330991
MAX gradient                       ...    0.3365006781

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

Total SCF gradient time            ...      193.872 sec

One electron gradient       ....      25.794 sec  ( 13.3%)
RI-J Coulomb gradient       ....      10.479 sec  (  5.4%)
COSX gradient               ....     119.197 sec  ( 61.5%)
XC gradient                 ....      16.526 sec  (  8.5%)

Maximum memory used throughout the entire SCFGRAD-calculation: 761.4 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                                         ... final097.orca.gbw
Electron density                                ... final097.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.319941, 18.189855 20.244076)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.98522       0.24167       0.94764
Nuclear contribution   :     -5.69368      12.98994     -22.82243
                        -----------------------------------------
Total Dipole Moment    :     -3.70846      13.23161     -21.87480
                        -----------------------------------------
Magnitude (a.u.)       :     25.83283
Magnitude (Debye)      :     65.66183



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002639     0.001308     0.001190 
Rotational constants in MHz :    79.119336    39.218415    35.686526 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -14.699156    -9.363383    19.068215 
x,y,z [Debye]:   -37.362285   -23.799827    48.467550 

 

Timings for individual modules:

Sum of individual times         ...      791.738 sec (=  13.196 min)
GTO integral calculation        ...       13.069 sec (=   0.218 min)   1.7 %
SCF iterations                  ...      580.228 sec (=   9.670 min)  73.3 %
SCF Gradient evaluation         ...      198.440 sec (=   3.307 min)  25.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 19 seconds 602 msec
