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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final035.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.19  11.75  12.8  #1
| 28>   H  13.15  11.35  13.27  #2
| 29>   H  11.31  11.82  13.43  #3
| 30>   C  11.81  10.88  11.61  #4
| 31>   H  12.14  11.33  10.71  #5
| 32>   H  12.33  9.91  11.6  #6
| 33>   C  10.26  10.62  11.53  #7
| 34>   H  9.66  11.5  11.74  #8
| 35>   H  9.99  9.91  12.35  #9
| 36>   C  9.73  9.86  10.35  #10
| 37>   H  8.7  9.78  10.46  #11
| 38>   H  10.08  8.83  10.44  #12
| 39>   O  10.11  10.44  9.08  #13
| 40>   H  9.7  9.83  8.42  #14
| 41>   O  12.46  13.02  12.26  #15
| 42>   H  13.15  13.02  11.57  #16
| 43>   O  7.03  10.82  13.01  #17
| 44>   H  6.84  11.74  12.86  #18
| 45>   H  6.42  10.48  13.69  #19
| 46>   O  8.02  9.53  7.35  #20
| 47>   H  8.63  9.26  6.65  #21
| 48>   H  7.56  10.22  6.91  #22
| 49>   O  10.06  8.89  5.6  #23
| 50>   H  9.69  8.15  5.1  #24
| 51>   H  10.39  9.55  4.95  #25
| 52>   O  10.04  13.24  8.98  #26
| 53>   H  9.36  13.57  9.58  #27
| 54>   H  10.14  12.28  9.06  #28
| 55>   O  5.81  8.75  11.19  #29
| 56>   H  6.04  9.65  11.61  #30
| 57>   H  6.14  8.1  11.85  #31
| 58>   O  4.57  10.62  8.75  #32
| 59>   H  5.21  9.98  9.06  #33
| 60>   H  3.8  10.06  8.55  #34
| 61>   O  15.34  9.35  12.26  #35
| 62>   H  15.53  10.01  12.99  #36
| 63>   H  14.71  8.67  12.56  #37
| 64>   O  13.39  7.57  12.92  #38
| 65>   H  13.19  6.65  12.95  #39
| 66>   H  12.72  7.96  13.5  #40
| 67>   O  13.15  8.03  9.75  #41
| 68>   H  12.4  7.77  9.13  #42
| 69>   H  13.05  7.83  10.63  #43
| 70>   O  6.54  7.66  8.98  #44
| 71>   H  6.81  8.36  8.41  #45
| 72>   H  6.32  8.17  9.77  #46
| 73>   O  5.01  9.92  14.95  #47
| 74>   H  4.06  9.84  14.71  #48
| 75>   H  5.23  9.01  15.24  #49
| 76>   O  10.37  14.59  11.67  #50
| 77>   H  11.14  14.09  11.92  #51
| 78>   H  10.67  15.52  11.45  #52
| 79>   O  5.7  10.7  6.08  #53
| 80>   H  5.39  10.65  7.02  #54
| 81>   H  5.64  9.79  5.76  #55
| 82>   O  12.76  15.04  15.04  #56
| 83>   H  12  14.46  14.96  #57
| 84>   H  13.42  14.5  14.59  #58
| 85>   O  10.75  11.62  15.54  #59
| 86>   H  10.1  11.22  16.16  #60
| 87>   H  10.4  12.41  15.15  #61
| 88>   O  10.12  14.17  14.7  #62
| 89>   H  10.15  14.02  13.73  #63
| 90>   H  9.13  14.18  14.91  #64
| 91>   O  8.07  6.73  4.64  #65
| 92>   H  8.33  6.9  3.71  #66
| 93>   H  7.44  7.41  4.96  #67
| 94>   O  12  14.83  8.14  #68
| 95>   H  12.45  14.26  7.5  #69
| 96>   H  11.31  14.3  8.52  #70
| 97>   O  7.6  12.92  6.64  #71
| 98>   H  8.17  12.83  7.43  #72
| 99>   H  6.72  12.83  6.91  #73
|100>   O  11.58  8.66  14.75  #74
|101>   H  11.43  9.48  15.18  #75
|102>   H  12.03  8.17  15.49  #76
|103>   O  8.47  7.76  13.72  #77
|104>   H  8.44  8.68  13.48  #78
|105>   H  8.85  7.73  14.62  #79
|106>   O  4.89  6.51  13.08  #80
|107>   H  5.37  6.81  13.89  #81
|108>   H  4.79  5.58  13.36  #82
|109>   O  2.89  8.77  11.31  #83
|110>   H  3.89  8.75  11.3  #84
|111>   H  2.72  9.3  10.56  #85
|112>   O  7.91  14.03  10.6  #86
|113>   H  7.58  14.69  9.94  #87
|114>   H  8.61  14.51  11.07  #88
|115>   O  12.94  11.01  8.06  #89
|116>   H  12.91  11.69  7.36  #90
|117>   H  12.06  10.79  8.34  #91
|118>   O  5.26  13.09  14.79  #92
|119>   H  5.42  12.97  13.82  #93
|120>   H  4.87  12.23  15.01  #94
|121>   O  11.44  7.38  7.77  #95
|122>   H  10.82  6.66  7.92  #96
|123>   H  11.1  7.89  7.01  #97
|124>   O  10.78  10.36  3.29  #98
|125>   H  11.67  10.01  3.52  #99
|126>   H  10.96  11.33  3.29  #100
|127>   O  5.85  13.54  12.2  #101
|128>   H  6.47  13.8  11.55  #102
|129>   H  4.95  13.85  11.86  #103
|130>   O  14.01  13.15  9.97  #104
|131>   H  14.23  12.28  9.64  #105
|132>   H  13.28  13.38  9.44  #106
|133>   Q  0.6645  5.86$  9.61$  17.49$
|134>   Q  0.6645  6.56$  9.17$  18.79$
|135>   Q  -1.3290  6.5$  9.34$  17.97$
|136>   Q  0.6645  18.43$  18.81$  8.99$
|137>   Q  0.6645  19.73$  18.25$  8.4$
|138>   Q  -1.3290  19.2$  18.49$  9.03$
|139>   Q  0.6645  15.9$  6.68$  13.24$
|140>   Q  0.6645  15.73$  7.21$  14.63$
|141>   Q  -1.3290  15.88$  6.61$  14.09$
|142>   Q  0.6645  14.73$  5.11$  6.81$
|143>   Q  0.6645  14.93$  4.36$  8.09$
|144>   Q  -1.3290  15.07$  4.53$  7.32$
|145>   Q  0.6645  15.18$  3.5$  15.24$
|146>   Q  0.6645  16.77$  3.22$  15.43$
|147>   Q  -1.3290  15.95$  3.07$  15.17$
|148>   Q  0.6645  7.81$  19.22$  6.66$
|149>   Q  0.6645  9.27$  19.76$  6.62$
|150>   Q  -1.3290  8.57$  19.46$  7$
|151>   Q  0.6645  9.34$  1$  13.93$
|152>   Q  0.6645  10.46$  -0.06$  14.4$
|153>   Q  -1.3290  9.88$  0.62$  14.51$
|154>   Q  0.6645  17.82$  6.16$  14.44$
|155>   Q  0.6645  18.92$  5.76$  13.44$
|156>   Q  -1.3290  18.59$  6.05$  14.17$
|157>   Q  0.6645  21.28$  13.7$  6.86$
|158>   Q  0.6645  20.46$  12.41$  7.17$
|159>   Q  -1.3290  20.81$  13.01$  6.67$
|160>   Q  0.6645  20.22$  5.72$  11.45$
|161>   Q  0.6645  19.4$  4.47$  11.74$
|162>   Q  -1.3290  19.47$  5.27$  11.61$
|163>   Q  0.6645  13.74$  19.07$  9.92$
|164>   Q  0.6645  14.84$  20.21$  9.92$
|165>   Q  -1.3290  14.41$  19.52$  10.2$
|166>   Q  0.6645  18.52$  16.07$  11.9$
|167>   Q  0.6645  19.19$  14.87$  11.84$
|168>   Q  -1.3290  18.52$  15.28$  11.99$
|169>   Q  0.6645  3.28$  11.15$  17.75$
|170>   Q  0.6645  4.57$  11.41$  18.65$
|171>   Q  -1.3290  3.96$  10.95$  18.2$
|172>   Q  0.6645  5.7$  11.7$  3.22$
|173>   Q  0.6645  6.31$  11.61$  4.61$
|174>   Q  -1.3290  6.29$  11.87$  3.79$
|175>   Q  0.6645  2.05$  3.78$  13.09$
|176>   Q  0.6645  1.79$  5.27$  12.52$
|177>   Q  -1.3290  2.13$  4.64$  13.04$
|178>   Q  0.6645  5$  14.61$  6.4$
|179>   Q  0.6645  4.01$  14.1$  7.55$
|180>   Q  -1.3290  4.75$  14.24$  7.15$
|181>   Q  0.6645  5.66$  2.82$  8.66$
|182>   Q  0.6645  5.83$  1.34$  9.03$
|183>   Q  -1.3290  5.52$  2.12$  9.11$
|184>   Q  0.6645  11.91$  4.36$  4.92$
|185>   Q  0.6645  11.88$  3.04$  4.08$
|186>   Q  -1.3290  11.61$  3.62$  4.63$
|187>   Q  0.6645  15.83$  18.49$  11.34$
|188>   Q  0.6645  15.22$  17.79$  12.49$
|189>   Q  -1.3290  15.87$  18.08$  12.06$
|190>   Q  0.6645  17.21$  12.19$  12.01$
|191>   Q  0.6645  17.41$  13.52$  11.46$
|192>   Q  -1.3290  16.99$  12.84$  11.53$
|193>   Q  0.6645  8.81$  16.67$  15.61$
|194>   Q  0.6645  9.7$  16.04$  14.51$
|195>   Q  -1.3290  9.12$  16.58$  14.79$
|196>   Q  0.6645  22.58$  10.18$  13.99$
|197>   Q  0.6645  21.21$  9.68$  13.47$
|198>   Q  -1.3290  21.78$  10.24$  13.74$
|199>   Q  0.6645  17.48$  20.89$  10.97$
|200>   Q  0.6645  17.2$  21.01$  9.49$
|201>   Q  -1.3290  17.28$  20.61$  10.22$
|202>   Q  0.6645  14.42$  5.33$  14.59$
|203>   Q  0.6645  13.37$  4.76$  15.64$
|204>   Q  -1.3290  13.82$  4.76$  14.92$
|205>   Q  0.6645  8.35$  15.69$  2.26$
|206>   Q  0.6645  8.52$  14.79$  3.47$
|207>   Q  -1.3290  8.33$  15.52$  3.08$
|208>   Q  0.6645  5.53$  1.97$  5.03$
|209>   Q  0.6645  6.92$  2.61$  5.38$
|210>   Q  -1.3290  6.35$  2.02$  5.24$
|211>   Q  0.6645  3.23$  5.15$  4.64$
|212>   Q  0.6645  4.53$  4.57$  4.18$
|213>   Q  -1.3290  3.8$  4.54$  4.53$
|214>   Q  0.6645  9.14$  5.4$  11.62$
|215>   Q  0.6645  9.2$  6.04$  13.01$
|216>   Q  -1.3290  9.43$  5.51$  12.4$
|217>   Q  0.6645  1.38$  12.61$  11.06$
|218>   Q  0.6645  0.63$  11.58$  11.92$
|219>   Q  -1.3290  1.29$  11.92$  11.52$
|220>   Q  0.6645  10.28$  20.99$  10.51$
|221>   Q  0.6645  9.74$  19.48$  10.56$
|222>   Q  -1.3290  10.03$  20.26$  10.86$
|223>   Q  0.6645  12.75$  16.5$  8.42$
|224>   Q  0.6645  12.93$  18.07$  8.29$
|225>   Q  -1.3290  12.97$  17.29$  8.68$
|226>   Q  0.6645  9.12$  18.49$  8.87$
|227>   Q  0.6645  8.04$  18.26$  9.85$
|228>   Q  -1.3290  8.86$  18.27$  9.64$
|229>   Q  0.6645  17.84$  18.26$  12.25$
|230>   Q  0.6645  18.85$  18.56$  11.04$
|231>   Q  -1.3290  18.58$  18.25$  11.8$
|232>   Q  0.6645  16.17$  11.7$  14.28$
|233>   Q  0.6645  17.4$  10.86$  13.82$
|234>   Q  -1.3290  16.59$  10.99$  14.12$
|235>   Q  0.6645  13.82$  19.75$  6.9$
|236>   Q  0.6645  12.27$  19.63$  6.94$
|237>   Q  -1.3290  13.06$  19.54$  7.24$
|238>   Q  0.6645  17.03$  4.31$  6.9$
|239>   Q  0.6645  17.83$  4.06$  5.6$
|240>   Q  -1.3290  17.68$  4.42$  6.35$
|241>   Q  0.6645  4.72$  5.88$  11.42$
|242>   Q  0.6645  5.14$  4.58$  10.8$
|243>   Q  -1.3290  4.82$  5.34$  10.8$
|244>   Q  0.6645  18.1$  14.35$  15.85$
|245>   Q  0.6645  19.31$  13.37$  16.13$
|246>   Q  -1.3290  18.56$  13.78$  16.29$
|247>   Q  0.6645  17.34$  9.67$  10.05$
|248>   Q  0.6645  18.63$  9.75$  11.02$
|249>   Q  -1.3290  18.19$  9.62$  10.3$
|250>   Q  0.6645  7.58$  15.68$  8.05$
|251>   Q  0.6645  6.12$  15.12$  8.26$
|252>   Q  -1.3290  6.88$  15.5$  8.48$
|253>   Q  0.6645  6.26$  17.96$  14.05$
|254>   Q  0.6645  7.54$  17.25$  13.97$
|255>   Q  -1.3290  6.85$  17.6$  13.65$
|256>   Q  0.6645  18.89$  12.58$  8.73$
|257>   Q  0.6645  18.92$  11.02$  9.01$
|258>   Q  -1.3290  19.24$  11.79$  8.81$
|259>   Q  0.6645  13.28$  18.38$  14.57$
|260>   Q  0.6645  12.87$  18.44$  16.07$
|261>   Q  -1.3290  13.34$  18.61$  15.36$
|262>   Q  0.6645  17.92$  13.44$  19.57$
|263>   Q  0.6645  17.82$  14.42$  18.39$
|264>   Q  -1.3290  17.62$  14.09$  19.14$
|265>   Q  0.6645  13.07$  3.28$  8.94$
|266>   Q  0.6645  11.98$  2.36$  9.42$
|267>   Q  -1.3290  12.28$  2.99$  8.96$
|268>   Q  0.6645  7.9$  5.17$  5.35$
|269>   Q  0.6645  7.24$  4.56$  6.57$
|270>   Q  -1.3290  7.71$  4.53$  5.9$
|271>   Q  0.6645  8.96$  13.3$  5.02$
|272>   Q  0.6645  8.02$  12.72$  3.86$
|273>   Q  -1.3290  8.68$  13.16$  4.25$
|274>   Q  0.6645  16.16$  14.53$  20.58$
|275>   Q  0.6645  14.84$  14.83$  21.41$
|276>   Q  -1.3290  15.67$  14.59$  21.28$
|277>   Q  0.6645  13.81$  7.5$  17.6$
|278>   Q  0.6645  13.99$  8.37$  16.32$
|279>   Q  -1.3290  13.58$  7.82$  16.82$
|280>   Q  0.6645  7.7$  6.11$  9.51$
|281>   Q  0.6645  8.9$  5.16$  9.38$
|282>   Q  -1.3290  8.25$  5.55$  9.79$
|283>   Q  0.6645  4.57$  17.4$  15.58$
|284>   Q  0.6645  5.17$  18.6$  16.19$
|285>   Q  -1.3290  5.03$  18.11$  15.55$
|286>   Q  0.6645  8.66$  1.92$  15.91$
|287>   Q  0.6645  8.1$  3.3$  16.54$
|288>   Q  -1.3290  8.67$  2.64$  16.38$
|289>   Q  0.6645  10.32$  4.75$  14.45$
|290>   Q  0.6645  9.82$  3.99$  15.66$
|291>   Q  -1.3290  10.15$  4.63$  15.27$
|292>   Q  0.6645  14.74$  7.16$  9.19$
|293>   Q  0.6645  15.88$  6.79$  10.19$
|294>   Q  -1.3290  15.47$  6.81$  9.45$
|295>   Q  0.6645  16.66$  10.72$  19.63$
|296>   Q  0.6645  16.88$  11.22$  21.15$
|297>   Q  -1.3290  17.07$  11.03$  20.32$
|298>   Q  0.6645  20.9$  13.87$  14.19$
|299>   Q  0.6645  20.43$  15.32$  13.7$
|300>   Q  -1.3290  20.65$  14.49$  13.64$
|301>   Q  0.6645  1.21$  14.25$  14.79$
|302>   Q  0.6645  2.37$  14.43$  13.81$
|303>   Q  -1.3290  1.75$  14.71$  14.34$
|304>   Q  0.6645  9.12$  9.82$  2.19$
|305>   Q  0.6645  7.95$  10.66$  1.72$
|306>   Q  -1.3290  8.36$  9.94$  1.86$
|307>   Q  0.6645  6.17$  4.11$  15.41$
|308>   Q  0.6645  6.49$  4.83$  16.74$
|309>   Q  -1.3290  6.35$  4.16$  16.24$
|310>   Q  0.6645  4.15$  7.99$  19.62$
|311>   Q  0.6645  3.72$  6.71$  18.99$
|312>   Q  -1.3290  4.17$  7.43$  19.03$
|313>   Q  0.6645  18.11$  14.44$  7.51$
|314>   Q  0.6645  17.66$  14.45$  9.06$
|315>   Q  -1.3290  18.16$  14.36$  8.39$
|316>   Q  0.6645  12.69$  17.07$  12.5$
|317>   Q  0.6645  13.26$  16.41$  13.82$
|318>   Q  -1.3290  13.27$  16.94$  13.11$
|319>   Q  0.6645  13.47$  8.09$  3.46$
|320>   Q  0.6645  13.61$  9.35$  2.64$
|321>   Q  -1.3290  13.2$  8.78$  3.1$
|322>   Q  0.6645  5.78$  2.79$  2.99$
|323>   Q  0.6645  6.97$  3.68$  3.53$
|324>   Q  -1.3290  6.19$  3.53$  3.18$
|325>   Q  0.6645  19.9$  17.64$  13.49$
|326>   Q  0.6645  21.19$  17.37$  14.26$
|327>   Q  -1.3290  20.35$  17.31$  14.11$
|328>   Q  0.6645  13.6$  4.56$  10.42$
|329>   Q  0.6645  14.75$  5.2$  9.8$
|330>   Q  -1.3290  14.25$  4.52$  9.95$
|331>   Q  0.6645  21.95$  12.71$  16.25$
|332>   Q  0.6645  21.51$  14.13$  16.75$
|333>   Q  -1.3290  21.54$  13.47$  16.18$
|334>   Q  0.6645  14.11$  13.82$  6.62$
|335>   Q  0.6645  13.72$  12.88$  5.58$
|336>   Q  -1.3290  13.72$  13.18$  6.35$
|337>   Q  0.6645  7.06$  7.38$  15.38$
|338>   Q  0.6645  5.9$  7.5$  16.53$
|339>   Q  -1.3290  6.23$  7.37$  15.71$
|340>   Q  0.6645  3.78$  15.71$  11.94$
|341>   Q  0.6645  2.39$  14.89$  11.63$
|342>   Q  -1.3290  3.24$  15.02$  11.83$
|343>   Q  0.6645  16.29$  11.66$  6.64$
|344>   Q  0.6645  15.78$  10.94$  7.93$
|345>   Q  -1.3290  16.26$  11.03$  7.21$
|346>   Q  0.6645  5.14$  16.17$  18.81$
|347>   Q  0.6645  5.1$  15.51$  17.51$
|348>   Q  -1.3290  5.49$  15.83$  18.14$
|349>   Q  0.6645  7.98$  7.98$  2.06$
|350>   Q  0.6645  9.21$  7.28$  1.6$
|351>   Q  -1.3290  8.46$  7.32$  1.98$
|352>   Q  0.6645  10.63$  6.18$  19.86$
|353>   Q  0.6645  10.79$  7.22$  18.75$
|354>   Q  -1.3290  10.94$  6.51$  19.17$
|355>   Q  0.6645  15.61$  4.99$  19.03$
|356>   Q  0.6645  14.43$  5.15$  17.97$
|357>   Q  -1.3290  15.13$  5.38$  18.42$
|358>   Q  0.6645  5.68$  5.15$  8.8$
|359>   Q  0.6645  5.04$  4.69$  7.49$
|360>   Q  -1.3290  5.64$  4.75$  8.05$
|361>   Q  0.6645  5.82$  18.65$  9.44$
|362>   Q  0.6645  6.29$  17.14$  9.51$
|363>   Q  -1.3290  6.26$  17.99$  9.74$
|364>   Q  0.6645  12.28$  16.84$  10.45$
|365>   Q  0.6645  10.96$  17.47$  10.58$
|366>   Q  -1.3290  11.65$  17.11$  10.87$
|367>   Q  0.6645  11.83$  13.14$  19.21$
|368>   Q  0.6645  12.24$  14.33$  20.16$
|369>   Q  -1.3290  11.74$  13.68$  19.89$
|370>   Q  0.6645  8.14$  12.28$  -0.15$
|371>   Q  0.6645  9$  12.78$  0.89$
|372>   Q  -1.3290  8.26$  12.64$  0.59$
|373>   Q  0.6645  14.65$  2.61$  6.18$
|374>   Q  0.6645  13.94$  1.41$  6.14$
|375>   Q  -1.3290  14.63$  1.83$  6.08$
|376>   Q  0.6645  4.57$  14.82$  15.55$
|377>   Q  0.6645  3.13$  15.14$  15.78$
|378>   Q  -1.3290  3.94$  15.12$  16.01$
|379>   Q  0.6645  19.87$  16.75$  10.04$
|380>   Q  0.6645  19.44$  15.41$  9.42$
|381>   Q  -1.3290  19.92$  15.91$  9.9$
|382>   Q  0.6645  11.21$  5.11$  -0.21$
|383>   Q  0.6645  10.66$  6.2$  0.62$
|384>   Q  -1.3290  10.59$  5.5$  0.16$
|385>   Q  0.6645  18.66$  15.14$  5.09$
|386>   Q  0.6645  17.47$  15.88$  5.63$
|387>   Q  -1.3290  17.96$  15.22$  5.54$
|388>   Q  0.6645  15.97$  3.18$  10.61$
|389>   Q  0.6645  17.32$  2.43$  10.55$
|390>   Q  -1.3290  16.48$  2.51$  10.51$
|391>   Q  0.6645  20.94$  13.23$  10.98$
|392>   Q  0.6645  20.23$  12.1$  10.18$
|393>   Q  -1.3290  20.47$  12.53$  10.89$
|394>   Q  0.6645  5.92$  14.16$  3.01$
|395>   Q  0.6645  5.72$  15.64$  2.89$
|396>   Q  -1.3290  5.54$  14.8$  2.78$
|397>   Q  0.6645  3.8$  12.32$  5.16$
|398>   Q  0.6645  2.31$  11.88$  5.06$
|399>   Q  -1.3290  2.96$  12.41$  5.21$
|400>   Q  0.6645  9.03$  11.41$  19.54$
|401>   Q  0.6645  9.51$  10.7$  20.79$
|402>   Q  -1.3290  8.94$  11.11$  20.3$
|403>   Q  0.6645  3.33$  15.77$  10.01$
|404>   Q  0.6645  2.26$  16.84$  10.1$
|405>   Q  -1.3290  2.94$  16.44$  9.72$
|406>   Q  0.6645  5.13$  3.29$  13.15$
|407>   Q  0.6645  6.45$  3.92$  13.16$
|408>   Q  -1.3290  5.68$  3.79$  13.46$
|409>   Q  0.6645  7.63$  14.46$  16.78$
|410>   Q  0.6645  6.84$  13.7$  15.66$
|411>   Q  -1.3290  7.52$  13.9$  16.15$
|412>   Q  0.6645  20.05$  8.42$  16.2$
|413>   Q  0.6645  19.25$  7.07$  16.26$
|414>   Q  -1.3290  19.94$  7.6$  16.31$
|415>   Q  0.6645  16.05$  9.03$  19.65$
|416>   Q  0.6645  16.03$  9.37$  18.11$
|417>   Q  -1.3290  15.72$  9.11$  18.87$
|418>   Q  0.6645  -0.23$  15.26$  10.69$
|419>   Q  0.6645  0.28$  14.73$  12.14$
|420>   Q  -1.3290  0.31$  14.89$  11.27$
|421>   Q  0.6645  18.17$  18.25$  6.18$
|422>   Q  0.6645  16.72$  18.15$  6.79$
|423>   Q  -1.3290  17.32$  18.13$  6.15$
|424>   Q  0.6645  3.43$  6.97$  7.53$
|425>   Q  0.6645  4.98$  6.94$  7.82$
|426>   Q  -1.3290  4.26$  7.04$  7.33$
|427>   Q  0.6645  9.72$  3.99$  2.91$
|428>   Q  0.6645  9.05$  4.72$  1.89$
|429>   Q  -1.3290  9.06$  4.17$  2.46$
|430>   Q  0.6645  14.09$  14.18$  3.21$
|431>   Q  0.6645  12.87$  13.09$  3.31$
|432>   Q  -1.3290  13.69$  13.39$  3.37$
|433>   Q  0.6645  15.2$  7.52$  5.63$
|434>   Q  0.6645  16.02$  6.39$  5.2$
|435>   Q  -1.3290  15.34$  6.84$  5.16$
|436>   Q  0.6645  12.79$  15.9$  1.98$
|437>   Q  0.6645  11.84$  16.11$  3.1$
|438>   Q  -1.3290  12.08$  15.83$  2.38$
|439>   Q  0.6645  8.2$  11.93$  16.93$
|440>   Q  0.6645  7.89$  10.58$  17.67$
|441>   Q  -1.3290  8.37$  11.18$  17.36$
|442>   Q  0.6645  19.11$  17.34$  16.01$
|443>   Q  0.6645  17.87$  17.11$  16.94$
|444>   Q  -1.3290  18.69$  17.25$  16.74$
|445>   Q  0.6645  11.93$  20.96$  13.24$
|446>   Q  0.6645  12.27$  20.63$  14.68$
|447>   Q  -1.3290  11.73$  20.77$  14.06$
|448>   Q  0.6645  2.6$  12.55$  7.05$
|449>   Q  0.6645  3.14$  12.47$  8.47$
|450>   Q  -1.3290  2.62$  12.76$  7.87$
|451>   Q  0.6645  17.16$  16.4$  14.93$
|452>   Q  0.6645  17.5$  15.46$  13.73$
|453>   Q  -1.3290  17.22$  15.66$  14.51$
|454>   Q  0.6645  12.05$  1.69$  7.19$
|455>   Q  0.6645  11.81$  2.19$  5.79$
|456>   Q  -1.3290  11.97$  1.58$  6.38$
|457>   Q  0.6645  3.79$  11.43$  2.12$
|458>   Q  0.6645  4.24$  9.99$  2.43$
|459>   Q  -1.3290  4.34$  10.79$  2.14$
|460>   Q  0.6645  2.1$  5.49$  8.48$
|461>   Q  0.6645  3.07$  6.06$  9.58$
|462>   Q  -1.3290  2.48$  6.1$  8.96$
|463>   Q  0.6645  5.28$  17.66$  12.18$
|464>   Q  0.6645  3.93$  18.11$  11.41$
|465>   Q  -1.3290  4.4$  17.69$  12.03$
|466>   Q  0.6645  15.15$  16.04$  7.47$
|467>   Q  0.6645  14.74$  16.26$  6.03$
|468>   Q  -1.3290  14.81$  15.85$  6.74$
|469>   Q  0.6645  14.32$  12.88$  17.58$
|470>   Q  0.6645  15.44$  13.51$  18.23$
|471>   Q  -1.3290  15.11$  13.09$  17.63$
|472>   Q  0.6645  0.92$  6.45$  10.74$
|473>   Q  0.6645  0.52$  5$  11.02$
|474>   Q  -1.3290  0.56$  5.81$  11.17$
|475>   Q  0.6645  19.26$  11.48$  19.4$
|476>   Q  0.6645  19.32$  12.22$  18.06$
|477>   Q  -1.3290  19.52$  12.12$  18.89$
|478>   Q  0.6645  13.12$  15.42$  16.89$
|479>   Q  0.6645  13.72$  16.05$  18.12$
|480>   Q  -1.3290  13.09$  15.81$  17.63$
|481>   Q  0.6645  2.56$  3.23$  7.81$
|482>   Q  0.6645  2.93$  3.91$  6.34$
|483>   Q  -1.3290  2.67$  3.88$  7.18$
|484>   Q  0.6645  12.17$  12.01$  17.15$
|485>   Q  0.6645  12.63$  11.15$  18.28$
|486>   Q  -1.3290  12.49$  11.88$  17.9$
|487>   Q  0.6645  7.77$  4.02$  10.62$
|488>   Q  0.6645  6.62$  2.8$  10.53$
|489>   Q  -1.3290  7.24$  3.34$  10.9$
|490>   Q  0.6645  15.32$  13.55$  15.57$
|491>   Q  0.6645  16.02$  14.29$  14.43$
|492>   Q  -1.3290  15.46$  13.74$  14.75$
|493>   Q  0.6645  15.53$  2.17$  13.46$
|494>   Q  0.6645  15.33$  1.77$  11.98$
|495>   Q  -1.3290  15.26$  1.65$  12.8$
|496>   Q  0.6645  11.98$  0.22$  10.94$
|497>   Q  0.6645  11.01$  1.31$  11.33$
|498>   Q  -1.3290  11.37$  0.77$  10.78$
|499>   Q  0.6645  12.23$  4.85$  17.95$
|500>   Q  0.6645  12.39$  3.8$  16.85$
|501>   Q  -1.3290  12.64$  4.34$  17.43$
|502>   Q  0.6645  15.77$  17.71$  4.79$
|503>   Q  0.6645  14.39$  18.02$  3.95$
|504>   Q  -1.3290  14.94$  17.61$  4.48$
|505>   Q  0.6645  16.35$  19$  16$
|506>   Q  0.6645  15.24$  18.06$  15.68$
|507>   Q  -1.3290  15.98$  18.26$  15.98$
|508>   Q  0.6645  11.11$  14.14$  2.36$
|509>   Q  0.6645  10.04$  13.27$  2.97$
|510>   Q  -1.3290  10.74$  13.4$  2.55$
|511>   Q  0.6645  14.04$  9.93$  0.38$
|512>   Q  0.6645  13.57$  8.62$  -0.19$
|513>   Q  -1.3290  14.04$  9.11$  0.31$
|514>   Q  0.6645  19.18$  10.25$  12.93$
|515>   Q  0.6645  19.24$  11.65$  12.28$
|516>   Q  -1.3290  18.84$  10.97$  12.64$
|517>   Q  0.6645  20.44$  10.75$  15.6$
|518>   Q  0.6645  20.28$  10.44$  17.24$
|519>   Q  -1.3290  20.03$  10.53$  16.37$
|520>   Q  0.6645  19.1$  6.97$  5.32$
|521>   Q  0.6645  17.98$  7.84$  6.08$
|522>   Q  -1.3290  18.4$  7.47$  5.39$
|523>   Q  0.6645  12.11$  9.24$  18.7$
|524>   Q  0.6645  13.53$  9.42$  19$
|525>   Q  -1.3290  12.74$  9.59$  19.12$
|526>   Q  0.6645  8.35$  2.06$  11.92$
|527>   Q  0.6645  8.55$  0.55$  12.09$
|528>   Q  -1.3290  8.76$  1.36$  12.23$
|529>   Q  0.6645  5.25$  7.66$  5.84$
|530>   Q  0.6645  5.22$  8.01$  4.34$
|531>   Q  -1.3290  5.53$  8.02$  5.13$
|532>   Q  0.6645  0.46$  9.85$  9.96$
|533>   Q  0.6645  0.68$  9.02$  11.22$
|534>   Q  -1.3290  0.23$  9.38$  10.6$
|535>   Q  0.6645  1.93$  8.36$  8.62$
|536>   Q  0.6645  1.91$  9.54$  7.65$
|537>   Q  -1.3290  1.97$  9.16$  8.42$
|538>   Q  0.6645  2.78$  6.22$  14.56$
|539>   Q  0.6645  2.68$  6.05$  15.92$
|540>   Q  -1.3290  2.51$  6.46$  15.28$
|541>   Q  0.6645  13.29$  20.43$  18.71$
|542>   Q  0.6645  13.29$  18.81$  18.85$
|543>   Q  -1.3290  13.5$  19.65$  19.05$
|544>   Q  0.6645  10.24$  16.45$  19.94$
|545>   Q  0.6645  10.42$  14.95$  19.64$
|546>   Q  -1.3290  9.99$  15.68$  19.73$
|547>   Q  0.6645  17.91$  11.01$  16.77$
|548>   Q  0.6645  16.61$  11.54$  17.37$
|549>   Q  -1.3290  17.26$  10.97$  17.3$
|550>   Q  0.6645  9.32$  6.1$  16.12$
|551>   Q  0.6645  8.24$  6.77$  16.94$
|552>   Q  -1.3290  8.86$  6.76$  16.36$
|553>   Q  0.6645  2.68$  9.29$  13.05$
|554>   Q  0.6645  2.31$  8.45$  14.38$
|555>   Q  -1.3290  2.45$  9.15$  13.87$
|556>   Q  0.6645  8.72$  16.52$  18.27$
|557>   Q  0.6645  7.32$  16.64$  17.67$
|558>   Q  -1.3290  8.15$  16.78$  17.7$
|559>   Q  0.6645  11.78$  9.95$  20.66$
|560>   Q  0.6645  11.46$  10.71$  21.94$
|561>   Q  -1.3290  11.28$  10.19$  21.3$
|562>   Q  0.6645  13.43$  6.14$  5.49$
|563>   Q  0.6645  12.11$  5.85$  6.46$
|564>   Q  -1.3290  12.75$  5.74$  5.83$
|565>   Q  0.6645  17.72$  6.86$  11.42$
|566>   Q  0.6645  16.78$  7.98$  11.88$
|567>   Q  -1.3290  16.97$  7.17$  11.65$
|568>   Q  0.6645  7.46$  19.32$  12.26$
|569>   Q  0.6645  8.37$  20.33$  12.23$
|570>   Q  -1.3290  7.61$  20.09$  12.12$
|571>   Q  0.6645  16.53$  6.44$  17.37$
|572>   Q  0.6645  17.74$  7.08$  18.06$
|573>   Q  -1.3290  17.29$  6.8$  17.39$
|574>   Q  0.6645  12.87$  6.63$  20.02$
|575>   Q  0.6645  14.36$  6.72$  19.65$
|576>   Q  -1.3290  13.68$  6.86$  20.1$
|577>   Q  0.6645  13.47$  20.34$  11.45$
|578>   Q  0.6645  13.97$  21.34$  12.58$
|579>   Q  -1.3290  13.41$  21.01$  12.03$
|580>   Q  0.6645  19.45$  7.72$  13.78$
|581>   Q  0.6645  19.97$  7.86$  12.35$
|582>   Q  -1.3290  19.65$  8.14$  13.07$
|583>   Q  0.6645  15.46$  17.26$  17.87$
|584>   Q  0.6645  15.39$  16.93$  19.49$
|585>   Q  -1.3290  15.27$  16.81$  18.61$
|586>   Q  0.6645  10.78$  16.04$  5.51$
|587>   Q  0.6645  9.78$  16.34$  4.41$
|588>   Q  -1.3290  10.52$  16.38$  4.77$
|589>   Q  0.6645  15.2$  10.4$  10.6$
|590>   Q  0.6645  15.99$  11.71$  10.32$
|591>   Q  -1.3290  15.6$  10.97$  10.13$
|592>   Q  0.6645  10.81$  17.9$  17.28$
|593>   Q  0.6645  12$  17.16$  17.98$
|594>   Q  -1.3290  11.49$  17.83$  17.78$
|595>   Q  0.6645  16.02$  9.58$  15.32$
|596>   Q  0.6645  16.56$  8.33$  16.22$
|597>   Q  -1.3290  15.99$  8.82$  15.72$
|598>   Q  0.6645  10.06$  8.08$  17.12$
|599>   Q  0.6645  9.66$  9.36$  17.85$
|600>   Q  -1.3290  10.2$  8.79$  17.59$
|601>   Q  0.6645  3.44$  7.49$  3.16$
|602>   Q  0.6645  4.49$  7.89$  2.13$
|603>   Q  -1.3290  3.99$  7.99$  2.8$
|604>   Q  0.6645  15.29$  9.48$  6.8$
|605>   Q  0.6645  13.85$  9.09$  7.13$
|606>   Q  -1.3290  14.64$  8.96$  6.84$
|607>   Q  0.6645  7.19$  10.25$  20.61$
|608>   Q  0.6645  6.51$  9.06$  21.39$
|609>   Q  -1.3290  6.59$  9.67$  20.78$
|610>   Q  0.6645  19.7$  6.59$  7.85$
|611>   Q  0.6645  19.24$  5.47$  6.97$
|612>   Q  -1.3290  19.81$  5.98$  7.32$
|613>   Q  0.6645  15.46$  10.83$  3.92$
|614>   Q  0.6645  16.32$  9.97$  3$
|615>   Q  -1.3290  15.62$  10.41$  3.21$
|616>   Q  0.6645  12.79$  4.45$  12.94$
|617>   Q  0.6645  11.4$  5$  12.39$
|618>   Q  -1.3290  12.22$  4.74$  12.36$
|619>   Q  0.6645  5.46$  13.46$  20.51$
|620>   Q  0.6645  5.64$  13.99$  19.11$
|621>   Q  -1.3290  5.49$  13.39$  19.67$
|622>   Q  0.6645  10.82$  8.66$  0.4$
|623>   Q  0.6645  11.65$  8.19$  1.62$
|624>   Q  -1.3290  11.03$  8.12$  1.05$
|625>   Q  0.6645  13.65$  12.35$  22.34$
|626>   Q  0.6645  13.39$  11.93$  20.86$
|627>   Q  -1.3290  13.54$  11.82$  21.7$
|628>   Q  0.6645  15.79$  12.98$  3.9$
|629>   Q  0.6645  17$  13.37$  4.82$
|630>   Q  -1.3290  16.46$  12.84$  4.42$
|631>   Q  0.6645  9.98$  4.41$  6.8$
|632>   Q  0.6645  10.74$  4$  8.03$
|633>   Q  -1.3290  10.31$  4.58$  7.53$
|634>   Q  0.6645  17.27$  9.22$  7.58$
|635>   Q  0.6645  16.67$  7.79$  7.84$
|636>   Q  -1.3290  17.24$  8.37$  7.57$
|637>   Q  0.6645  7.45$  5.66$  19.13$
|638>   Q  0.6645  6.19$  6.55$  18.78$
|639>   Q  -1.3290  6.85$  6.02$  18.62$
|640>   Q  0.6645  15.55$  14.58$  10.05$
|641>   Q  0.6645  15.92$  15.99$  10.72$
|642>   Q  -1.3290  15.85$  15.41$  10.1$
|643>   Q  0.6645  15.55$  18.11$  8.89$
|644>   Q  0.6645  16.56$  17.03$  8.8$
|645>   Q  -1.3290  16.2$  17.7$  8.53$
|646>   Q  0.6645  19.45$  8.66$  8.89$
|647>   Q  0.6645  20.94$  8.49$  9.14$
|648>   Q  -1.3290  20.22$  8.38$  8.71$
|649>   Q  0.6645  8.09$  15.96$  5.59$
|650>   Q  0.6645  8.14$  14.71$  6.35$
|651>   Q  -1.3290  8.37$  15.47$  6.2$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.190000   11.750000   12.800000
  H     13.150000   11.350000   13.270000
  H     11.310000   11.820000   13.430000
  C     11.810000   10.880000   11.610000
  H     12.140000   11.330000   10.710000
  H     12.330000    9.910000   11.600000
  C     10.260000   10.620000   11.530000
  H      9.660000   11.500000   11.740000
  H      9.990000    9.910000   12.350000
  C      9.730000    9.860000   10.350000
  H      8.700000    9.780000   10.460000
  H     10.080000    8.830000   10.440000
  O     10.110000   10.440000    9.080000
  H      9.700000    9.830000    8.420000
  O     12.460000   13.020000   12.260000
  H     13.150000   13.020000   11.570000
  O      7.030000   10.820000   13.010000
  H      6.840000   11.740000   12.860000
  H      6.420000   10.480000   13.690000
  O      8.020000    9.530000    7.350000
  H      8.630000    9.260000    6.650000
  H      7.560000   10.220000    6.910000
  O     10.060000    8.890000    5.600000
  H      9.690000    8.150000    5.100000
  H     10.390000    9.550000    4.950000
  O     10.040000   13.240000    8.980000
  H      9.360000   13.570000    9.580000
  H     10.140000   12.280000    9.060000
  O      5.810000    8.750000   11.190000
  H      6.040000    9.650000   11.610000
  H      6.140000    8.100000   11.850000
  O      4.570000   10.620000    8.750000
  H      5.210000    9.980000    9.060000
  H      3.800000   10.060000    8.550000
  O     15.340000    9.350000   12.260000
  H     15.530000   10.010000   12.990000
  H     14.710000    8.670000   12.560000
  O     13.390000    7.570000   12.920000
  H     13.190000    6.650000   12.950000
  H     12.720000    7.960000   13.500000
  O     13.150000    8.030000    9.750000
  H     12.400000    7.770000    9.130000
  H     13.050000    7.830000   10.630000
  O      6.540000    7.660000    8.980000
  H      6.810000    8.360000    8.410000
  H      6.320000    8.170000    9.770000
  O      5.010000    9.920000   14.950000
  H      4.060000    9.840000   14.710000
  H      5.230000    9.010000   15.240000
  O     10.370000   14.590000   11.670000
  H     11.140000   14.090000   11.920000
  H     10.670000   15.520000   11.450000
  O      5.700000   10.700000    6.080000
  H      5.390000   10.650000    7.020000
  H      5.640000    9.790000    5.760000
  O     12.760000   15.040000   15.040000
  H     12.000000   14.460000   14.960000
  H     13.420000   14.500000   14.590000
  O     10.750000   11.620000   15.540000
  H     10.100000   11.220000   16.160000
  H     10.400000   12.410000   15.150000
  O     10.120000   14.170000   14.700000
  H     10.150000   14.020000   13.730000
  H      9.130000   14.180000   14.910000
  O      8.070000    6.730000    4.640000
  H      8.330000    6.900000    3.710000
  H      7.440000    7.410000    4.960000
  O     12.000000   14.830000    8.140000
  H     12.450000   14.260000    7.500000
  H     11.310000   14.300000    8.520000
  O      7.600000   12.920000    6.640000
  H      8.170000   12.830000    7.430000
  H      6.720000   12.830000    6.910000
  O     11.580000    8.660000   14.750000
  H     11.430000    9.480000   15.180000
  H     12.030000    8.170000   15.490000
  O      8.470000    7.760000   13.720000
  H      8.440000    8.680000   13.480000
  H      8.850000    7.730000   14.620000
  O      4.890000    6.510000   13.080000
  H      5.370000    6.810000   13.890000
  H      4.790000    5.580000   13.360000
  O      2.890000    8.770000   11.310000
  H      3.890000    8.750000   11.300000
  H      2.720000    9.300000   10.560000
  O      7.910000   14.030000   10.600000
  H      7.580000   14.690000    9.940000
  H      8.610000   14.510000   11.070000
  O     12.940000   11.010000    8.060000
  H     12.910000   11.690000    7.360000
  H     12.060000   10.790000    8.340000
  O      5.260000   13.090000   14.790000
  H      5.420000   12.970000   13.820000
  H      4.870000   12.230000   15.010000
  O     11.440000    7.380000    7.770000
  H     10.820000    6.660000    7.920000
  H     11.100000    7.890000    7.010000
  O     10.780000   10.360000    3.290000
  H     11.670000   10.010000    3.520000
  H     10.960000   11.330000    3.290000
  O      5.850000   13.540000   12.200000
  H      6.470000   13.800000   11.550000
  H      4.950000   13.850000   11.860000
  O     14.010000   13.150000    9.970000
  H     14.230000   12.280000    9.640000
  H     13.280000   13.380000    9.440000
  Q      5.860000    9.610000   17.490000
  Q      6.560000    9.170000   18.790000
  Q      6.500000    9.340000   17.970000
  Q     18.430000   18.810000    8.990000
  Q     19.730000   18.250000    8.400000
  Q     19.200000   18.490000    9.030000
  Q     15.900000    6.680000   13.240000
  Q     15.730000    7.210000   14.630000
  Q     15.880000    6.610000   14.090000
  Q     14.730000    5.110000    6.810000
  Q     14.930000    4.360000    8.090000
  Q     15.070000    4.530000    7.320000
  Q     15.180000    3.500000   15.240000
  Q     16.770000    3.220000   15.430000
  Q     15.950000    3.070000   15.170000
  Q      7.810000   19.220000    6.660000
  Q      9.270000   19.760000    6.620000
  Q      8.570000   19.460000    7.000000
  Q      9.340000    1.000000   13.930000
  Q     10.460000   -0.060000   14.400000
  Q      9.880000    0.620000   14.510000
  Q     17.820000    6.160000   14.440000
  Q     18.920000    5.760000   13.440000
  Q     18.590000    6.050000   14.170000
  Q     21.280000   13.700000    6.860000
  Q     20.460000   12.410000    7.170000
  Q     20.810000   13.010000    6.670000
  Q     20.220000    5.720000   11.450000
  Q     19.400000    4.470000   11.740000
  Q     19.470000    5.270000   11.610000
  Q     13.740000   19.070000    9.920000
  Q     14.840000   20.210000    9.920000
  Q     14.410000   19.520000   10.200000
  Q     18.520000   16.070000   11.900000
  Q     19.190000   14.870000   11.840000
  Q     18.520000   15.280000   11.990000
  Q      3.280000   11.150000   17.750000
  Q      4.570000   11.410000   18.650000
  Q      3.960000   10.950000   18.200000
  Q      5.700000   11.700000    3.220000
  Q      6.310000   11.610000    4.610000
  Q      6.290000   11.870000    3.790000
  Q      2.050000    3.780000   13.090000
  Q      1.790000    5.270000   12.520000
  Q      2.130000    4.640000   13.040000
  Q      5.000000   14.610000    6.400000
  Q      4.010000   14.100000    7.550000
  Q      4.750000   14.240000    7.150000
  Q      5.660000    2.820000    8.660000
  Q      5.830000    1.340000    9.030000
  Q      5.520000    2.120000    9.110000
  Q     11.910000    4.360000    4.920000
  Q     11.880000    3.040000    4.080000
  Q     11.610000    3.620000    4.630000
  Q     15.830000   18.490000   11.340000
  Q     15.220000   17.790000   12.490000
  Q     15.870000   18.080000   12.060000
  Q     17.210000   12.190000   12.010000
  Q     17.410000   13.520000   11.460000
  Q     16.990000   12.840000   11.530000
  Q      8.810000   16.670000   15.610000
  Q      9.700000   16.040000   14.510000
  Q      9.120000   16.580000   14.790000
  Q     22.580000   10.180000   13.990000
  Q     21.210000    9.680000   13.470000
  Q     21.780000   10.240000   13.740000
  Q     17.480000   20.890000   10.970000
  Q     17.200000   21.010000    9.490000
  Q     17.280000   20.610000   10.220000
  Q     14.420000    5.330000   14.590000
  Q     13.370000    4.760000   15.640000
  Q     13.820000    4.760000   14.920000
  Q      8.350000   15.690000    2.260000
  Q      8.520000   14.790000    3.470000
  Q      8.330000   15.520000    3.080000
  Q      5.530000    1.970000    5.030000
  Q      6.920000    2.610000    5.380000
  Q      6.350000    2.020000    5.240000
  Q      3.230000    5.150000    4.640000
  Q      4.530000    4.570000    4.180000
  Q      3.800000    4.540000    4.530000
  Q      9.140000    5.400000   11.620000
  Q      9.200000    6.040000   13.010000
  Q      9.430000    5.510000   12.400000
  Q      1.380000   12.610000   11.060000
  Q      0.630000   11.580000   11.920000
  Q      1.290000   11.920000   11.520000
  Q     10.280000   20.990000   10.510000
  Q      9.740000   19.480000   10.560000
  Q     10.030000   20.260000   10.860000
  Q     12.750000   16.500000    8.420000
  Q     12.930000   18.070000    8.290000
  Q     12.970000   17.290000    8.680000
  Q      9.120000   18.490000    8.870000
  Q      8.040000   18.260000    9.850000
  Q      8.860000   18.270000    9.640000
  Q     17.840000   18.260000   12.250000
  Q     18.850000   18.560000   11.040000
  Q     18.580000   18.250000   11.800000
  Q     16.170000   11.700000   14.280000
  Q     17.400000   10.860000   13.820000
  Q     16.590000   10.990000   14.120000
  Q     13.820000   19.750000    6.900000
  Q     12.270000   19.630000    6.940000
  Q     13.060000   19.540000    7.240000
  Q     17.030000    4.310000    6.900000
  Q     17.830000    4.060000    5.600000
  Q     17.680000    4.420000    6.350000
  Q      4.720000    5.880000   11.420000
  Q      5.140000    4.580000   10.800000
  Q      4.820000    5.340000   10.800000
  Q     18.100000   14.350000   15.850000
  Q     19.310000   13.370000   16.130000
  Q     18.560000   13.780000   16.290000
  Q     17.340000    9.670000   10.050000
  Q     18.630000    9.750000   11.020000
  Q     18.190000    9.620000   10.300000
  Q      7.580000   15.680000    8.050000
  Q      6.120000   15.120000    8.260000
  Q      6.880000   15.500000    8.480000
  Q      6.260000   17.960000   14.050000
  Q      7.540000   17.250000   13.970000
  Q      6.850000   17.600000   13.650000
  Q     18.890000   12.580000    8.730000
  Q     18.920000   11.020000    9.010000
  Q     19.240000   11.790000    8.810000
  Q     13.280000   18.380000   14.570000
  Q     12.870000   18.440000   16.070000
  Q     13.340000   18.610000   15.360000
  Q     17.920000   13.440000   19.570000
  Q     17.820000   14.420000   18.390000
  Q     17.620000   14.090000   19.140000
  Q     13.070000    3.280000    8.940000
  Q     11.980000    2.360000    9.420000
  Q     12.280000    2.990000    8.960000
  Q      7.900000    5.170000    5.350000
  Q      7.240000    4.560000    6.570000
  Q      7.710000    4.530000    5.900000
  Q      8.960000   13.300000    5.020000
  Q      8.020000   12.720000    3.860000
  Q      8.680000   13.160000    4.250000
  Q     16.160000   14.530000   20.580000
  Q     14.840000   14.830000   21.410000
  Q     15.670000   14.590000   21.280000
  Q     13.810000    7.500000   17.600000
  Q     13.990000    8.370000   16.320000
  Q     13.580000    7.820000   16.820000
  Q      7.700000    6.110000    9.510000
  Q      8.900000    5.160000    9.380000
  Q      8.250000    5.550000    9.790000
  Q      4.570000   17.400000   15.580000
  Q      5.170000   18.600000   16.190000
  Q      5.030000   18.110000   15.550000
  Q      8.660000    1.920000   15.910000
  Q      8.100000    3.300000   16.540000
  Q      8.670000    2.640000   16.380000
  Q     10.320000    4.750000   14.450000
  Q      9.820000    3.990000   15.660000
  Q     10.150000    4.630000   15.270000
  Q     14.740000    7.160000    9.190000
  Q     15.880000    6.790000   10.190000
  Q     15.470000    6.810000    9.450000
  Q     16.660000   10.720000   19.630000
  Q     16.880000   11.220000   21.150000
  Q     17.070000   11.030000   20.320000
  Q     20.900000   13.870000   14.190000
  Q     20.430000   15.320000   13.700000
  Q     20.650000   14.490000   13.640000
  Q      1.210000   14.250000   14.790000
  Q      2.370000   14.430000   13.810000
  Q      1.750000   14.710000   14.340000
  Q      9.120000    9.820000    2.190000
  Q      7.950000   10.660000    1.720000
  Q      8.360000    9.940000    1.860000
  Q      6.170000    4.110000   15.410000
  Q      6.490000    4.830000   16.740000
  Q      6.350000    4.160000   16.240000
  Q      4.150000    7.990000   19.620000
  Q      3.720000    6.710000   18.990000
  Q      4.170000    7.430000   19.030000
  Q     18.110000   14.440000    7.510000
  Q     17.660000   14.450000    9.060000
  Q     18.160000   14.360000    8.390000
  Q     12.690000   17.070000   12.500000
  Q     13.260000   16.410000   13.820000
  Q     13.270000   16.940000   13.110000
  Q     13.470000    8.090000    3.460000
  Q     13.610000    9.350000    2.640000
  Q     13.200000    8.780000    3.100000
  Q      5.780000    2.790000    2.990000
  Q      6.970000    3.680000    3.530000
  Q      6.190000    3.530000    3.180000
  Q     19.900000   17.640000   13.490000
  Q     21.190000   17.370000   14.260000
  Q     20.350000   17.310000   14.110000
  Q     13.600000    4.560000   10.420000
  Q     14.750000    5.200000    9.800000
  Q     14.250000    4.520000    9.950000
  Q     21.950000   12.710000   16.250000
  Q     21.510000   14.130000   16.750000
  Q     21.540000   13.470000   16.180000
  Q     14.110000   13.820000    6.620000
  Q     13.720000   12.880000    5.580000
  Q     13.720000   13.180000    6.350000
  Q      7.060000    7.380000   15.380000
  Q      5.900000    7.500000   16.530000
  Q      6.230000    7.370000   15.710000
  Q      3.780000   15.710000   11.940000
  Q      2.390000   14.890000   11.630000
  Q      3.240000   15.020000   11.830000
  Q     16.290000   11.660000    6.640000
  Q     15.780000   10.940000    7.930000
  Q     16.260000   11.030000    7.210000
  Q      5.140000   16.170000   18.810000
  Q      5.100000   15.510000   17.510000
  Q      5.490000   15.830000   18.140000
  Q      7.980000    7.980000    2.060000
  Q      9.210000    7.280000    1.600000
  Q      8.460000    7.320000    1.980000
  Q     10.630000    6.180000   19.860000
  Q     10.790000    7.220000   18.750000
  Q     10.940000    6.510000   19.170000
  Q     15.610000    4.990000   19.030000
  Q     14.430000    5.150000   17.970000
  Q     15.130000    5.380000   18.420000
  Q      5.680000    5.150000    8.800000
  Q      5.040000    4.690000    7.490000
  Q      5.640000    4.750000    8.050000
  Q      5.820000   18.650000    9.440000
  Q      6.290000   17.140000    9.510000
  Q      6.260000   17.990000    9.740000
  Q     12.280000   16.840000   10.450000
  Q     10.960000   17.470000   10.580000
  Q     11.650000   17.110000   10.870000
  Q     11.830000   13.140000   19.210000
  Q     12.240000   14.330000   20.160000
  Q     11.740000   13.680000   19.890000
  Q      8.140000   12.280000   -0.150000
  Q      9.000000   12.780000    0.890000
  Q      8.260000   12.640000    0.590000
  Q     14.650000    2.610000    6.180000
  Q     13.940000    1.410000    6.140000
  Q     14.630000    1.830000    6.080000
  Q      4.570000   14.820000   15.550000
  Q      3.130000   15.140000   15.780000
  Q      3.940000   15.120000   16.010000
  Q     19.870000   16.750000   10.040000
  Q     19.440000   15.410000    9.420000
  Q     19.920000   15.910000    9.900000
  Q     11.210000    5.110000   -0.210000
  Q     10.660000    6.200000    0.620000
  Q     10.590000    5.500000    0.160000
  Q     18.660000   15.140000    5.090000
  Q     17.470000   15.880000    5.630000
  Q     17.960000   15.220000    5.540000
  Q     15.970000    3.180000   10.610000
  Q     17.320000    2.430000   10.550000
  Q     16.480000    2.510000   10.510000
  Q     20.940000   13.230000   10.980000
  Q     20.230000   12.100000   10.180000
  Q     20.470000   12.530000   10.890000
  Q      5.920000   14.160000    3.010000
  Q      5.720000   15.640000    2.890000
  Q      5.540000   14.800000    2.780000
  Q      3.800000   12.320000    5.160000
  Q      2.310000   11.880000    5.060000
  Q      2.960000   12.410000    5.210000
  Q      9.030000   11.410000   19.540000
  Q      9.510000   10.700000   20.790000
  Q      8.940000   11.110000   20.300000
  Q      3.330000   15.770000   10.010000
  Q      2.260000   16.840000   10.100000
  Q      2.940000   16.440000    9.720000
  Q      5.130000    3.290000   13.150000
  Q      6.450000    3.920000   13.160000
  Q      5.680000    3.790000   13.460000
  Q      7.630000   14.460000   16.780000
  Q      6.840000   13.700000   15.660000
  Q      7.520000   13.900000   16.150000
  Q     20.050000    8.420000   16.200000
  Q     19.250000    7.070000   16.260000
  Q     19.940000    7.600000   16.310000
  Q     16.050000    9.030000   19.650000
  Q     16.030000    9.370000   18.110000
  Q     15.720000    9.110000   18.870000
  Q     -0.230000   15.260000   10.690000
  Q      0.280000   14.730000   12.140000
  Q      0.310000   14.890000   11.270000
  Q     18.170000   18.250000    6.180000
  Q     16.720000   18.150000    6.790000
  Q     17.320000   18.130000    6.150000
  Q      3.430000    6.970000    7.530000
  Q      4.980000    6.940000    7.820000
  Q      4.260000    7.040000    7.330000
  Q      9.720000    3.990000    2.910000
  Q      9.050000    4.720000    1.890000
  Q      9.060000    4.170000    2.460000
  Q     14.090000   14.180000    3.210000
  Q     12.870000   13.090000    3.310000
  Q     13.690000   13.390000    3.370000
  Q     15.200000    7.520000    5.630000
  Q     16.020000    6.390000    5.200000
  Q     15.340000    6.840000    5.160000
  Q     12.790000   15.900000    1.980000
  Q     11.840000   16.110000    3.100000
  Q     12.080000   15.830000    2.380000
  Q      8.200000   11.930000   16.930000
  Q      7.890000   10.580000   17.670000
  Q      8.370000   11.180000   17.360000
  Q     19.110000   17.340000   16.010000
  Q     17.870000   17.110000   16.940000
  Q     18.690000   17.250000   16.740000
  Q     11.930000   20.960000   13.240000
  Q     12.270000   20.630000   14.680000
  Q     11.730000   20.770000   14.060000
  Q      2.600000   12.550000    7.050000
  Q      3.140000   12.470000    8.470000
  Q      2.620000   12.760000    7.870000
  Q     17.160000   16.400000   14.930000
  Q     17.500000   15.460000   13.730000
  Q     17.220000   15.660000   14.510000
  Q     12.050000    1.690000    7.190000
  Q     11.810000    2.190000    5.790000
  Q     11.970000    1.580000    6.380000
  Q      3.790000   11.430000    2.120000
  Q      4.240000    9.990000    2.430000
  Q      4.340000   10.790000    2.140000
  Q      2.100000    5.490000    8.480000
  Q      3.070000    6.060000    9.580000
  Q      2.480000    6.100000    8.960000
  Q      5.280000   17.660000   12.180000
  Q      3.930000   18.110000   11.410000
  Q      4.400000   17.690000   12.030000
  Q     15.150000   16.040000    7.470000
  Q     14.740000   16.260000    6.030000
  Q     14.810000   15.850000    6.740000
  Q     14.320000   12.880000   17.580000
  Q     15.440000   13.510000   18.230000
  Q     15.110000   13.090000   17.630000
  Q      0.920000    6.450000   10.740000
  Q      0.520000    5.000000   11.020000
  Q      0.560000    5.810000   11.170000
  Q     19.260000   11.480000   19.400000
  Q     19.320000   12.220000   18.060000
  Q     19.520000   12.120000   18.890000
  Q     13.120000   15.420000   16.890000
  Q     13.720000   16.050000   18.120000
  Q     13.090000   15.810000   17.630000
  Q      2.560000    3.230000    7.810000
  Q      2.930000    3.910000    6.340000
  Q      2.670000    3.880000    7.180000
  Q     12.170000   12.010000   17.150000
  Q     12.630000   11.150000   18.280000
  Q     12.490000   11.880000   17.900000
  Q      7.770000    4.020000   10.620000
  Q      6.620000    2.800000   10.530000
  Q      7.240000    3.340000   10.900000
  Q     15.320000   13.550000   15.570000
  Q     16.020000   14.290000   14.430000
  Q     15.460000   13.740000   14.750000
  Q     15.530000    2.170000   13.460000
  Q     15.330000    1.770000   11.980000
  Q     15.260000    1.650000   12.800000
  Q     11.980000    0.220000   10.940000
  Q     11.010000    1.310000   11.330000
  Q     11.370000    0.770000   10.780000
  Q     12.230000    4.850000   17.950000
  Q     12.390000    3.800000   16.850000
  Q     12.640000    4.340000   17.430000
  Q     15.770000   17.710000    4.790000
  Q     14.390000   18.020000    3.950000
  Q     14.940000   17.610000    4.480000
  Q     16.350000   19.000000   16.000000
  Q     15.240000   18.060000   15.680000
  Q     15.980000   18.260000   15.980000
  Q     11.110000   14.140000    2.360000
  Q     10.040000   13.270000    2.970000
  Q     10.740000   13.400000    2.550000
  Q     14.040000    9.930000    0.380000
  Q     13.570000    8.620000   -0.190000
  Q     14.040000    9.110000    0.310000
  Q     19.180000   10.250000   12.930000
  Q     19.240000   11.650000   12.280000
  Q     18.840000   10.970000   12.640000
  Q     20.440000   10.750000   15.600000
  Q     20.280000   10.440000   17.240000
  Q     20.030000   10.530000   16.370000
  Q     19.100000    6.970000    5.320000
  Q     17.980000    7.840000    6.080000
  Q     18.400000    7.470000    5.390000
  Q     12.110000    9.240000   18.700000
  Q     13.530000    9.420000   19.000000
  Q     12.740000    9.590000   19.120000
  Q      8.350000    2.060000   11.920000
  Q      8.550000    0.550000   12.090000
  Q      8.760000    1.360000   12.230000
  Q      5.250000    7.660000    5.840000
  Q      5.220000    8.010000    4.340000
  Q      5.530000    8.020000    5.130000
  Q      0.460000    9.850000    9.960000
  Q      0.680000    9.020000   11.220000
  Q      0.230000    9.380000   10.600000
  Q      1.930000    8.360000    8.620000
  Q      1.910000    9.540000    7.650000
  Q      1.970000    9.160000    8.420000
  Q      2.780000    6.220000   14.560000
  Q      2.680000    6.050000   15.920000
  Q      2.510000    6.460000   15.280000
  Q     13.290000   20.430000   18.710000
  Q     13.290000   18.810000   18.850000
  Q     13.500000   19.650000   19.050000
  Q     10.240000   16.450000   19.940000
  Q     10.420000   14.950000   19.640000
  Q      9.990000   15.680000   19.730000
  Q     17.910000   11.010000   16.770000
  Q     16.610000   11.540000   17.370000
  Q     17.260000   10.970000   17.300000
  Q      9.320000    6.100000   16.120000
  Q      8.240000    6.770000   16.940000
  Q      8.860000    6.760000   16.360000
  Q      2.680000    9.290000   13.050000
  Q      2.310000    8.450000   14.380000
  Q      2.450000    9.150000   13.870000
  Q      8.720000   16.520000   18.270000
  Q      7.320000   16.640000   17.670000
  Q      8.150000   16.780000   17.700000
  Q     11.780000    9.950000   20.660000
  Q     11.460000   10.710000   21.940000
  Q     11.280000   10.190000   21.300000
  Q     13.430000    6.140000    5.490000
  Q     12.110000    5.850000    6.460000
  Q     12.750000    5.740000    5.830000
  Q     17.720000    6.860000   11.420000
  Q     16.780000    7.980000   11.880000
  Q     16.970000    7.170000   11.650000
  Q      7.460000   19.320000   12.260000
  Q      8.370000   20.330000   12.230000
  Q      7.610000   20.090000   12.120000
  Q     16.530000    6.440000   17.370000
  Q     17.740000    7.080000   18.060000
  Q     17.290000    6.800000   17.390000
  Q     12.870000    6.630000   20.020000
  Q     14.360000    6.720000   19.650000
  Q     13.680000    6.860000   20.100000
  Q     13.470000   20.340000   11.450000
  Q     13.970000   21.340000   12.580000
  Q     13.410000   21.010000   12.030000
  Q     19.450000    7.720000   13.780000
  Q     19.970000    7.860000   12.350000
  Q     19.650000    8.140000   13.070000
  Q     15.460000   17.260000   17.870000
  Q     15.390000   16.930000   19.490000
  Q     15.270000   16.810000   18.610000
  Q     10.780000   16.040000    5.510000
  Q      9.780000   16.340000    4.410000
  Q     10.520000   16.380000    4.770000
  Q     15.200000   10.400000   10.600000
  Q     15.990000   11.710000   10.320000
  Q     15.600000   10.970000   10.130000
  Q     10.810000   17.900000   17.280000
  Q     12.000000   17.160000   17.980000
  Q     11.490000   17.830000   17.780000
  Q     16.020000    9.580000   15.320000
  Q     16.560000    8.330000   16.220000
  Q     15.990000    8.820000   15.720000
  Q     10.060000    8.080000   17.120000
  Q      9.660000    9.360000   17.850000
  Q     10.200000    8.790000   17.590000
  Q      3.440000    7.490000    3.160000
  Q      4.490000    7.890000    2.130000
  Q      3.990000    7.990000    2.800000
  Q     15.290000    9.480000    6.800000
  Q     13.850000    9.090000    7.130000
  Q     14.640000    8.960000    6.840000
  Q      7.190000   10.250000   20.610000
  Q      6.510000    9.060000   21.390000
  Q      6.590000    9.670000   20.780000
  Q     19.700000    6.590000    7.850000
  Q     19.240000    5.470000    6.970000
  Q     19.810000    5.980000    7.320000
  Q     15.460000   10.830000    3.920000
  Q     16.320000    9.970000    3.000000
  Q     15.620000   10.410000    3.210000
  Q     12.790000    4.450000   12.940000
  Q     11.400000    5.000000   12.390000
  Q     12.220000    4.740000   12.360000
  Q      5.460000   13.460000   20.510000
  Q      5.640000   13.990000   19.110000
  Q      5.490000   13.390000   19.670000
  Q     10.820000    8.660000    0.400000
  Q     11.650000    8.190000    1.620000
  Q     11.030000    8.120000    1.050000
  Q     13.650000   12.350000   22.340000
  Q     13.390000   11.930000   20.860000
  Q     13.540000   11.820000   21.700000
  Q     15.790000   12.980000    3.900000
  Q     17.000000   13.370000    4.820000
  Q     16.460000   12.840000    4.420000
  Q      9.980000    4.410000    6.800000
  Q     10.740000    4.000000    8.030000
  Q     10.310000    4.580000    7.530000
  Q     17.270000    9.220000    7.580000
  Q     16.670000    7.790000    7.840000
  Q     17.240000    8.370000    7.570000
  Q      7.450000    5.660000   19.130000
  Q      6.190000    6.550000   18.780000
  Q      6.850000    6.020000   18.620000
  Q     15.550000   14.580000   10.050000
  Q     15.920000   15.990000   10.720000
  Q     15.850000   15.410000   10.100000
  Q     15.550000   18.110000    8.890000
  Q     16.560000   17.030000    8.800000
  Q     16.200000   17.700000    8.530000
  Q     19.450000    8.660000    8.890000
  Q     20.940000    8.490000    9.140000
  Q     20.220000    8.380000    8.710000
  Q      8.090000   15.960000    5.590000
  Q      8.140000   14.710000    6.350000
  Q      8.370000   15.470000    6.200000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.035762   22.204282   24.188495
   1 H     1.0000    0     1.008   24.849899   21.448392   25.076666
   2 H     1.0000    0     1.008   21.372803   22.336563   25.379022
   3 C     6.0000    0    12.011   22.317666   20.560220   21.939720
   4 H     1.0000    0     1.008   22.941275   21.410597   20.238967
   5 H     1.0000    0     1.008   23.300323   18.727186   21.920823
   6 C     6.0000    0    12.011   19.388590   20.068892   21.788542
   7 H     1.0000    0     1.008   18.254754   21.731851   22.185385
   8 H     1.0000    0     1.008   18.878364   18.727186   23.338118
   9 C     6.0000    0    12.011   18.387035   18.632700   19.558665
  10 H     1.0000    0     1.008   16.440617   18.481522   19.766535
  11 H     1.0000    0     1.008   19.048439   16.686282   19.728741
  12 O     8.0000    0    15.999   19.105131   19.728741   17.158713
  13 H     1.0000    0     1.008   18.330343   18.576008   15.911494
  14 O     8.0000    0    15.999   23.545988   24.604234   23.168042
  15 H     1.0000    0     1.008   24.849899   24.604234   21.864131
  16 O     8.0000    0    15.999   13.284775   20.446837   24.585337
  17 H     1.0000    0     1.008   12.925727   22.185385   24.301878
  18 H     1.0000    0     1.008   12.132042   19.804330   25.870351
  19 O     8.0000    0    15.999   15.155604   18.009090   13.889487
  20 H     1.0000    0     1.008   16.308337   17.498864   12.566679
  21 H     1.0000    0     1.008   14.286330   19.313001   13.058008
  22 O     8.0000    0    15.999   19.010645   16.799665   10.582466
  23 H     1.0000    0     1.008   18.311446   15.401268    9.637603
  24 H     1.0000    0     1.008   19.634255   18.046885    9.354144
  25 O     8.0000    0    15.999   18.972850   25.019974   16.969741
  26 H     1.0000    0     1.008   17.687837   25.643584   18.103576
  27 H     1.0000    0     1.008   19.161823   23.205837   17.120919
  28 O     8.0000    0    15.999   10.979309   16.535104   21.146035
  29 H     1.0000    0     1.008   11.413946   18.235857   21.939720
  30 H     1.0000    0     1.008   11.602918   15.306782   22.393255
  31 O     8.0000    0    15.999    8.636048   20.068892   16.535104
  32 H     1.0000    0     1.008    9.845473   18.859467   17.120919
  33 H     1.0000    0     1.008    7.180959   19.010645   16.157158
  34 O     8.0000    0    15.999   28.988399   17.668939   23.168042
  35 H     1.0000    0     1.008   29.347447   18.916159   24.547542
  36 H     1.0000    0     1.008   27.797871   16.383926   23.734960
  37 O     8.0000    0    15.999   25.303433   14.305227   24.415262
  38 H     1.0000    0     1.008   24.925488   12.566679   24.471953
  39 H     1.0000    0     1.008   24.037316   15.042220   25.511303
  40 O     8.0000    0    15.999   24.849899   15.174501   18.424830
  41 H     1.0000    0     1.008   23.432604   14.683172   17.253200
  42 H     1.0000    0     1.008   24.660926   14.796556   20.087789
  43 O     8.0000    0    15.999   12.358809   14.475302   16.969741
  44 H     1.0000    0     1.008   12.869035   15.798110   15.892597
  45 H     1.0000    0     1.008   11.943069   15.439063   18.462624
  46 O     8.0000    0    15.999    9.467528   18.746083   28.251406
  47 H     1.0000    0     1.008    7.672288   18.594905   27.797871
  48 H     1.0000    0     1.008    9.883268   17.026432   28.799426
  49 O     8.0000    0    15.999   19.596460   27.571104   22.053104
  50 H     1.0000    0     1.008   21.051549   26.626241   22.525536
  51 H     1.0000    0     1.008   20.163378   29.328550   21.637364
  52 O     8.0000    0    15.999   10.771439   20.220070   11.489535
  53 H     1.0000    0     1.008   10.185624   20.125583   13.265877
  54 H     1.0000    0     1.008   10.658055   18.500419   10.884823
  55 O     8.0000    0    15.999   24.112905   28.421481   28.421481
  56 H     1.0000    0     1.008   22.676714   27.325440   28.270303
  57 H     1.0000    0     1.008   25.360125   27.401029   27.571104
  58 O     8.0000    0    15.999   20.314556   21.958618   29.366344
  59 H     1.0000    0     1.008   19.086234   21.202727   30.537974
  60 H     1.0000    0     1.008   19.653152   23.451501   28.629351
  61 O     8.0000    0    15.999   19.124028   26.777419   27.778974
  62 H     1.0000    0     1.008   19.180720   26.493960   25.945940
  63 H     1.0000    0     1.008   17.253200   26.796317   28.175817
  64 O     8.0000    0    15.999   15.250090   12.717857    8.768329
  65 H     1.0000    0     1.008   15.741419   13.039110    7.010884
  66 H     1.0000    0     1.008   14.059562   14.002871    9.373042
  67 O     8.0000    0    15.999   22.676714   28.024639   15.382371
  68 H     1.0000    0     1.008   23.527090   26.947495   14.172946
  69 H     1.0000    0     1.008   21.372803   27.023084   16.100467
  70 O     8.0000    0    15.999   14.361919   24.415262   12.547782
  71 H     1.0000    0     1.008   15.439063   24.245186   14.040665
  72 H     1.0000    0     1.008   12.698960   24.245186   13.058008
  73 O     8.0000    0    15.999   21.883029   16.365028   27.873460
  74 H     1.0000    0     1.008   21.599570   17.914604   28.686043
  75 H     1.0000    0     1.008   22.733405   15.439063   29.271858
  76 O     8.0000    0    15.999   16.005980   14.664275   25.927043
  77 H     1.0000    0     1.008   15.949289   16.402823   25.473508
  78 H     1.0000    0     1.008   16.724076   14.607583   27.627796
  79 O     8.0000    0    15.999    9.240761   12.302117   24.717618
  80 H     1.0000    0     1.008   10.147829   12.869035   26.248296
  81 H     1.0000    0     1.008    9.051788   10.544672   25.246741
  82 O     8.0000    0    15.999    5.461309   16.572898   21.372803
  83 H     1.0000    0     1.008    7.351035   16.535104   21.353905
  84 H     1.0000    0     1.008    5.140055   17.574453   19.955508
  85 O     8.0000    0    15.999   14.947734   26.512858   20.031097
  86 H     1.0000    0     1.008   14.324124   27.760077   18.783878
  87 H     1.0000    0     1.008   16.270542   27.419926   20.919268
  88 O     8.0000    0    15.999   24.453056   20.805885   15.231193
  89 H     1.0000    0     1.008   24.396364   22.090899   13.908384
  90 H     1.0000    0     1.008   22.790097   20.390145   15.760316
  91 O     8.0000    0    15.999    9.939959   24.736515   27.949050
  92 H     1.0000    0     1.008   10.242316   24.509748   26.116015
  93 H     1.0000    0     1.008    9.202966   23.111351   28.364789
  94 O     8.0000    0    15.999   21.618467   13.946179   14.683172
  95 H     1.0000    0     1.008   20.446837   12.585576   14.966631
  96 H     1.0000    0     1.008   20.975960   14.909939   13.246980
  97 O     8.0000    0    15.999   20.371248   19.577563    6.217199
  98 H     1.0000    0     1.008   22.053104   18.916159    6.651836
  99 H     1.0000    0     1.008   20.711398   21.410597    6.217199
 100 O     8.0000    0    15.999   11.054898   25.586892   23.054659
 101 H     1.0000    0     1.008   12.226528   26.078221   21.826337
 102 H     1.0000    0     1.008    9.354144   26.172707   22.412152
 103 O     8.0000    0    15.999   26.475063   24.849899   18.840570
 104 H     1.0000    0     1.008   26.890803   23.205837   18.216960
 105 H     1.0000    0     1.008   25.095563   25.284536   17.839015
 106 Q     0.6645    0     0.000   11.073795   18.160268   33.051310
 107 Q     0.6645    0     0.000   12.396603   17.328789   35.507954
 108 Q    -1.3290    0     0.000   12.283220   17.650042   33.958379
 109 Q     0.6645    0     0.000   34.827653   35.545749   16.988638
 110 Q     0.6645    0     0.000   37.284297   34.487502   15.873700
 111 Q    -1.3290    0     0.000   36.282742   34.941036   17.064227
 112 Q     0.6645    0     0.000   30.046646   12.623371   25.019974
 113 Q     0.6645    0     0.000   29.725392   13.624925   27.646693
 114 Q    -1.3290    0     0.000   30.008851   12.491090   26.626241
 115 Q     0.6645    0     0.000   27.835666    9.656501   12.869035
 116 Q     0.6645    0     0.000   28.213611    8.239206   15.287884
 117 Q    -1.3290    0     0.000   28.478173    8.560459   13.832795
 118 Q     0.6645    0     0.000   28.686043    6.614041   28.799426
 119 Q     0.6645    0     0.000   31.690707    6.084918   29.158474
 120 Q    -1.3290    0     0.000   30.141132    5.801459   28.667145
 121 Q     0.6645    0     0.000   14.758761   36.320536   12.585576
 122 Q     0.6645    0     0.000   17.517761   37.340988   12.509987
 123 Q    -1.3290    0     0.000   16.194953   36.774071   13.228083
 124 Q     0.6645    0     0.000   17.650042    1.889726   26.323885
 125 Q     0.6645    0     0.000   19.766535   -0.113384   27.212056
 126 Q    -1.3290    0     0.000   18.670494    1.171630   27.419926
 127 Q     0.6645    0     0.000   33.674920   11.640713   27.287645
 128 Q     0.6645    0     0.000   35.753618   10.884823   25.397919
 129 Q    -1.3290    0     0.000   35.130009   11.432843   26.777419
 130 Q     0.6645    0     0.000   40.213372   25.889248   12.963521
 131 Q     0.6645    0     0.000   38.663797   23.451501   13.549336
 132 Q    -1.3290    0     0.000   39.325201   24.585337   12.604473
 133 Q     0.6645    0     0.000   38.210262   10.809233   21.637364
 134 Q     0.6645    0     0.000   36.660687    8.447076   22.185385
 135 Q    -1.3290    0     0.000   36.792968    9.958857   21.939720
 136 Q     0.6645    0     0.000   25.964837   36.037077   18.746083
 137 Q     0.6645    0     0.000   28.043536   38.191365   18.746083
 138 Q    -1.3290    0     0.000   27.230954   36.887454   19.275207
 139 Q     0.6645    0     0.000   34.997728   30.367899   22.487741
 140 Q     0.6645    0     0.000   36.263845   28.100228   22.374357
 141 Q    -1.3290    0     0.000   34.997728   28.875015   22.657816
 142 Q     0.6645    0     0.000    6.198302   21.070446   33.542639
 143 Q     0.6645    0     0.000    8.636048   21.561775   35.243392
 144 Q    -1.3290    0     0.000    7.483315   20.692501   34.393016
 145 Q     0.6645    0     0.000   10.771439   22.109796    6.084918
 146 Q     0.6645    0     0.000   11.924172   21.939720    8.711637
 147 Q    -1.3290    0     0.000   11.886377   22.431049    7.162062
 148 Q     0.6645    0     0.000    3.873939    7.143165   24.736515
 149 Q     0.6645    0     0.000    3.382610    9.958857   23.659371
 150 Q    -1.3290    0     0.000    4.025117    8.768329   24.642029
 151 Q     0.6645    0     0.000    9.448631   27.608899   12.094247
 152 Q     0.6645    0     0.000    7.577802   26.645138   14.267432
 153 Q    -1.3290    0     0.000    8.976199   26.909700   13.511542
 154 Q     0.6645    0     0.000   10.695850    5.329028   16.365028
 155 Q     0.6645    0     0.000   11.017103    2.532233   17.064227
 156 Q    -1.3290    0     0.000   10.431288    4.006219   17.215405
 157 Q     0.6645    0     0.000   22.506638    8.239206    9.297453
 158 Q     0.6645    0     0.000   22.449946    5.744767    7.710083
 159 Q    -1.3290    0     0.000   21.939720    6.840809    8.749432
 160 Q     0.6645    0     0.000   29.914365   34.941036   21.429494
 161 Q     0.6645    0     0.000   28.761632   33.618228   23.602679
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 163 Q     0.6645    0     0.000   32.522187   23.035762   22.695611
 164 Q     0.6645    0     0.000   32.900132   25.549097   21.656261
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 166 Q     0.6645    0     0.000   16.648487   31.501735   29.498625
 167 Q     0.6645    0     0.000   18.330343   30.311207   27.419926
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 169 Q     0.6645    0     0.000   42.670016   19.237412   26.437269
 170 Q     0.6645    0     0.000   40.081091   18.292549   25.454611
 171 Q    -1.3290    0     0.000   41.158235   19.350796   25.964837
 172 Q     0.6645    0     0.000   33.032413   39.476379   20.730296
 173 Q     0.6645    0     0.000   32.503290   39.703146   17.933501
 174 Q    -1.3290    0     0.000   32.654468   38.947256   19.313001
 175 Q     0.6645    0     0.000   27.249851   10.072240   27.571104
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 179 Q     0.6645    0     0.000   16.100467   27.949050    6.557350
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 182 Q     0.6645    0     0.000   13.076905    4.932185   10.166727
 183 Q    -1.3290    0     0.000   11.999761    3.817247    9.902165
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 188 Q     0.6645    0     0.000   17.385480   11.413946   24.585337
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 191 Q     0.6645    0     0.000    1.190527   21.883029   22.525536
 192 Q    -1.3290    0     0.000    2.437747   22.525536   21.769645
 193 Q     0.6645    0     0.000   19.426385   39.665352   19.861022
 194 Q     0.6645    0     0.000   18.405933   36.811865   19.955508
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 196 Q     0.6645    0     0.000   24.094008   31.180481   15.911494
 197 Q     0.6645    0     0.000   24.434159   34.147351   15.665830
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 221 Q     0.6645    0     0.000   35.205598   18.424830   20.824782
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 224 Q     0.6645    0     0.000   11.565124   28.572659   15.609138
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 226 Q     0.6645    0     0.000   11.829686   33.939481   26.550652
 227 Q     0.6645    0     0.000   14.248535   32.597776   26.399474
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 229 Q     0.6645    0     0.000   35.696927   23.772755   16.497309
 230 Q     0.6645    0     0.000   35.753618   20.824782   17.026432
 231 Q    -1.3290    0     0.000   36.358331   22.279871   16.648487
 232 Q     0.6645    0     0.000   25.095563   34.733166   27.533310
 233 Q     0.6645    0     0.000   24.320775   34.846550   30.367899
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 235 Q     0.6645    0     0.000   33.863892   25.397919   36.981940
 236 Q     0.6645    0     0.000   33.674920   27.249851   34.752064
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 239 Q     0.6645    0     0.000   22.638919    4.459754   17.801220
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 241 Q     0.6645    0     0.000   14.928836    9.769884   10.110035
 242 Q     0.6645    0     0.000   13.681617    8.617151   12.415501
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 244 Q     0.6645    0     0.000   16.931946   25.133358    9.486425
 245 Q     0.6645    0     0.000   15.155604   24.037316    7.294343
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 247 Q     0.6645    0     0.000   30.537974   27.457721   38.890564
 248 Q     0.6645    0     0.000   28.043536   28.024639   40.459037
 249 Q    -1.3290    0     0.000   29.612009   27.571104   40.213372
 250 Q     0.6645    0     0.000   26.097118   14.172946   33.259180
 251 Q     0.6645    0     0.000   26.437269   15.817008   30.840331
 252 Q    -1.3290    0     0.000   25.662481   14.777658   31.785194
 253 Q     0.6645    0     0.000   14.550891   11.546227   17.971296
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 505 Q     0.6645    0     0.000    0.869274   18.613802   18.821672
 506 Q     0.6645    0     0.000    1.285014   17.045330   21.202727
 507 Q    -1.3290    0     0.000    0.434637   17.725631   20.031097
 508 Q     0.6645    0     0.000    3.647171   15.798110   16.289439
 509 Q     0.6645    0     0.000    3.609377   18.027987   14.456405
 510 Q    -1.3290    0     0.000    3.722760   17.309891   15.911494
 511 Q     0.6645    0     0.000    5.253439   11.754097   27.514413
 512 Q     0.6645    0     0.000    5.064466   11.432843   30.084440
 513 Q    -1.3290    0     0.000    4.743213   12.207631   28.875015
 514 Q     0.6645    0     0.000   25.114460   38.607105   35.356776
 515 Q     0.6645    0     0.000   25.114460   35.545749   35.621338
 516 Q    -1.3290    0     0.000   25.511303   37.133119   35.999283
 517 Q     0.6645    0     0.000   19.350796   31.085995   37.681139
 518 Q     0.6645    0     0.000   19.690946   28.251406   37.114221
 519 Q    -1.3290    0     0.000   18.878364   29.630906   37.284297
 520 Q     0.6645    0     0.000   33.844995   20.805885   31.690707
 521 Q     0.6645    0     0.000   31.388351   21.807440   32.824543
 522 Q    -1.3290    0     0.000   32.616673   20.730296   32.692262
 523 Q     0.6645    0     0.000   17.612248   11.527329   30.462385
 524 Q     0.6645    0     0.000   15.571343   12.793446   32.011961
 525 Q    -1.3290    0     0.000   16.742974   12.774549   30.915920
 526 Q     0.6645    0     0.000    5.064466   17.555556   24.660926
 527 Q     0.6645    0     0.000    4.365267   15.968186   27.174262
 528 Q    -1.3290    0     0.000    4.629829   17.290994   26.210501
 529 Q     0.6645    0     0.000   16.478412   31.218276   34.525296
 530 Q     0.6645    0     0.000   13.832795   31.445043   33.391461
 531 Q    -1.3290    0     0.000   15.401268   31.709605   33.448153
 532 Q     0.6645    0     0.000   22.260974   18.802775   39.041742
 533 Q     0.6645    0     0.000   21.656261   20.238967   41.460591
 534 Q    -1.3290    0     0.000   21.316111   19.256309   40.251167
 535 Q     0.6645    0     0.000   25.379022   11.602918   10.374596
 536 Q     0.6645    0     0.000   22.884583   11.054898   12.207631
 537 Q    -1.3290    0     0.000   24.094008   10.847028   11.017103
 538 Q     0.6645    0     0.000   33.485947   12.963521   21.580672
 539 Q     0.6645    0     0.000   31.709605   15.080015   22.449946
 540 Q    -1.3290    0     0.000   32.068652   13.549336   22.015309
 541 Q     0.6645    0     0.000   14.097357   36.509509   23.168042
 542 Q     0.6645    0     0.000   15.817008   38.418132   23.111351
 543 Q    -1.3290    0     0.000   14.380816   37.964598   22.903481
 544 Q     0.6645    0     0.000   31.237173   12.169836   32.824543
 545 Q     0.6645    0     0.000   33.523742   13.379261   34.128454
 546 Q    -1.3290    0     0.000   32.673365   12.850138   32.862337
 547 Q     0.6645    0     0.000   24.320775   12.528884   37.832317
 548 Q     0.6645    0     0.000   27.136467   12.698960   37.133119
 549 Q    -1.3290    0     0.000   25.851454   12.963521   37.983495
 550 Q     0.6645    0     0.000   25.454611   38.437030   21.637364
 551 Q     0.6645    0     0.000   26.399474   40.326756   23.772755
 552 Q    -1.3290    0     0.000   25.341227   39.703146   22.733405
 553 Q     0.6645    0     0.000   36.755173   14.588686   26.040426
 554 Q     0.6645    0     0.000   37.737831   14.853247   23.338118
 555 Q    -1.3290    0     0.000   37.133119   15.382371   24.698721
 556 Q     0.6645    0     0.000   29.215166   32.616673   33.769406
 557 Q     0.6645    0     0.000   29.082885   31.993063   36.830762
 558 Q    -1.3290    0     0.000   28.856118   31.766296   35.167803
 559 Q     0.6645    0     0.000   20.371248   30.311207   10.412391
 560 Q     0.6645    0     0.000   18.481522   30.878125    8.333692
 561 Q    -1.3290    0     0.000   19.879919   30.953714    9.013994
 562 Q     0.6645    0     0.000   28.723837   19.653152   20.031097
 563 Q     0.6645    0     0.000   30.216721   22.128693   19.501974
 564 Q    -1.3290    0     0.000   29.479728   20.730296   19.142926
 565 Q     0.6645    0     0.000   20.427940   33.826098   32.654468
 566 Q     0.6645    0     0.000   22.676714   32.427700   33.977276
 567 Q    -1.3290    0     0.000   21.712953   33.693817   33.599331
 568 Q     0.6645    0     0.000   30.273413   18.103576   28.950604
 569 Q     0.6645    0     0.000   31.293865   15.741419   30.651358
 570 Q    -1.3290    0     0.000   30.216721   16.667385   29.706495
 571 Q     0.6645    0     0.000   19.010645   15.268987   32.352111
 572 Q     0.6645    0     0.000   18.254754   17.687837   33.731611
 573 Q    -1.3290    0     0.000   19.275207   16.610693   33.240283
 574 Q     0.6645    0     0.000    6.500658   14.154049    5.971535
 575 Q     0.6645    0     0.000    8.484870   14.909939    4.025117
 576 Q    -1.3290    0     0.000    7.540007   15.098912    5.291233
 577 Q     0.6645    0     0.000   28.893913   17.914604   12.850138
 578 Q     0.6645    0     0.000   26.172707   17.177611   13.473747
 579 Q    -1.3290    0     0.000   27.665591   16.931946   12.925727
 580 Q     0.6645    0     0.000   13.587131   19.369693   38.947256
 581 Q     0.6645    0     0.000   12.302117   17.120919   40.421242
 582 Q    -1.3290    0     0.000   12.453295   18.273652   39.268509
 583 Q     0.6645    0     0.000   37.227605   12.453295   14.834350
 584 Q     0.6645    0     0.000   36.358331   10.336802   13.171391
 585 Q    -1.3290    0     0.000   37.435475   11.300562   13.832795
 586 Q     0.6645    0     0.000   29.215166   20.465734    7.407726
 587 Q     0.6645    0     0.000   30.840331   18.840570    5.669178
 588 Q    -1.3290    0     0.000   29.517522   19.672049    6.066021
 589 Q     0.6645    0     0.000   24.169597    8.409281   24.453056
 590 Q     0.6645    0     0.000   21.542878    9.448631   23.413707
 591 Q    -1.3290    0     0.000   23.092453    8.957302   23.357015
 592 Q     0.6645    0     0.000   10.317905   25.435714   38.758283
 593 Q     0.6645    0     0.000   10.658055   26.437269   36.112666
 594 Q    -1.3290    0     0.000   10.374596   25.303433   37.170913
 595 Q     0.6645    0     0.000   20.446837   16.365028    0.755890
 596 Q     0.6645    0     0.000   22.015309   15.476857    3.061356
 597 Q    -1.3290    0     0.000   20.843679   15.344576    1.984212
 598 Q     0.6645    0     0.000   25.794762   23.338118   42.216482
 599 Q     0.6645    0     0.000   25.303433   22.544433   39.419687
 600 Q    -1.3290    0     0.000   25.586892   22.336563   41.007057
 601 Q     0.6645    0     0.000   29.838776   24.528645    7.369932
 602 Q     0.6645    0     0.000   32.125344   25.265638    9.108480
 603 Q    -1.3290    0     0.000   31.104892   24.264084    8.352590
 604 Q     0.6645    0     0.000   18.859467    8.333692   12.850138
 605 Q     0.6645    0     0.000   20.295659    7.558905   15.174501
 606 Q    -1.3290    0     0.000   19.483076    8.654946   14.229638
 607 Q     0.6645    0     0.000   32.635570   17.423275   14.324124
 608 Q     0.6645    0     0.000   31.501735   14.720967   14.815453
 609 Q    -1.3290    0     0.000   32.578879   15.817008   14.305227
 610 Q     0.6645    0     0.000   14.078460   10.695850   36.150461
 611 Q     0.6645    0     0.000   11.697405   12.377706   35.489057
 612 Q    -1.3290    0     0.000   12.944624   11.376151   35.186701
 613 Q     0.6645    0     0.000   29.385241   27.552207   18.991748
 614 Q     0.6645    0     0.000   30.084440   30.216721   20.257864
 615 Q    -1.3290    0     0.000   29.952159   29.120680   19.086234
 616 Q     0.6645    0     0.000   29.385241   34.222940   16.799665
 617 Q     0.6645    0     0.000   31.293865   32.182036   16.629590
 618 Q    -1.3290    0     0.000   30.613563   33.448153   16.119364
 619 Q     0.6645    0     0.000   36.755173   16.365028   16.799665
 620 Q     0.6645    0     0.000   39.570865   16.043775   17.272097
 621 Q    -1.3290    0     0.000   38.210262   15.835905   16.459515
 622 Q     0.6645    0     0.000   15.287884   30.160029   10.563569
 623 Q     0.6645    0     0.000   15.382371   27.797871   11.999761
 624 Q    -1.3290    0     0.000   15.817008   29.234063   11.716302

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.141271221051     0.00000000     0.00000000
 H      1   2   0     1.084527546907   117.77041441     0.00000000
 C      1   2   3     1.522300890100   109.36563891   237.95304312
 H      4   1   2     1.058961755683   110.10380348   262.03039773
 H      4   1   2     1.100636179671   113.13120938    16.27283745
 C      4   1   2     1.573689931340   112.33525366   139.69819303
 H      7   4   1     1.085587398600   113.61656352    42.10618740
 H      7   4   1     1.117765628385   107.79236819   287.59802826
 C      7   4   1     1.500299970006   118.13955798   175.63690194
 H     10   7   4     1.038941769302   107.81564772   179.88954224
 H     10   7   4     1.091558518816   107.45028415    68.70272745
 O     10   7   4     1.446962335377   113.23447251   305.13508591
 H     13  10   7     0.987825895591   103.29090250   179.40081472
 O      1   2   3     1.406200554686   108.25064343   123.72066931
 H     15   1   2     0.975807358037   114.03582855    60.19222194
 O      8   7   4     2.998699718211   112.51012100   210.88609968
 H     17   8   7     0.951314879522    83.63209911   189.20667367
 H     17   8   7     0.974730732049   157.43195187    63.99481284
 O     14  13  10     2.014274062783   142.47274097    90.50104728
 H     20  14  13     0.966953980291    84.25997308   141.38803268
 H     20  14  13     0.938775798580   123.24289754    43.08156382
 O     21  20  14     1.812263777710   166.96191591   352.41101974
 H     23  21  20     0.966695401872    98.85570314   151.96095434
 H     23  21  20     0.983361581515   120.71331454   268.45506742
 O     13  10   7     2.802659451307   115.16438956   319.98234506
 H     26  13  10     0.965038859321   109.69700262   329.86967576
 H     26  13  10     0.968504001024     5.24996367    76.54449965
 O     17   8   7     3.014249491996   104.77292028   307.79287686
 H     29  17   8     1.019460641712    18.85585469   266.74874390
 H     29  17   8     0.983361581515    85.00073906    99.68429523
 O     29  17   8     3.314830312399   102.03109284   280.03187489
 H     32  29  17     0.956713123146    29.98780063   110.79304681
 H     32  29  17     0.972882315596    97.04616082   212.98537034
 O      6   4   1     3.131980204280   127.56907252   318.03380880
 H     35   6   4     1.002297361066   102.58709730    35.43816787
 H     35   6   4     0.974320275885    64.42148515   142.87576384
 O     37  35   6     1.755562587890   170.61802979    15.92767103
 H     38  37  35     0.941966029111   141.09087624   126.57313053
 H     38  37  35     0.968194195397   113.00235594   283.39568586
 O      6   4   1     2.762118751973   138.26189033   207.03369383
 H     41   6   4     1.007223907580   111.52583772   309.33054509
 H     41   6   4     0.907964757025    57.86487800   199.86125878
 O     29  17   8     2.570038910211   134.06752076   358.33388526
 H     44  29  17     0.942231394085   106.64902089   311.94892993
 H     44  29  17     0.965712172441     7.19026735   325.78313616
 O     19  17   8     1.972130827303   172.83847516   163.24247496
 H     47  19  17     0.983107318659   123.91904040    28.57357791
 H     47  19  17     0.980102035504   106.99001366   146.90652126
 O     27  26  13     2.535468398541   111.67717333   105.78866777
 H     50  27  26     0.951525091629   109.11926762   323.68987021
 H     50  27  26     1.001648640991   108.16625887    80.53048732
 O     22  20  14     2.092582136978   142.18895012   199.00311327
 H     53  22  20     0.991060038545    83.69931049    66.63573491
 H     53  22  20     0.966488489326    88.31129974   322.04094363
 O     15   1   2     3.449463726436   103.65604030   287.25543572
 H     56  15   1     0.959374796417    60.65089752   310.52516241
 H     56  15   1     0.964209520799    49.86753776    86.68383677
 O      3   1   2     2.192190685137   139.50896293     8.77057614
 H     59   3   1     0.983310734204   144.37609161   226.94589394
 H     59   3   1     0.947997890293    67.80969980   131.91138025
 O     61  59   3     1.838069639595   162.72683848   253.83061944
 H     62  61  59     0.981987779965    95.21630868   127.73819506
 H     62  61  59     1.012077072164    96.18117134   232.13360808
 O     24  23  21     2.202816379093   152.00029069   358.13741352
 H     65  24  23     0.980510071340    83.75906731   139.02658876
 H     65  24  23     0.980663041008    87.55382574    27.50982694
 O     26  13  10     2.659943608425   126.16081116   128.95188849
 H     68  26  13     0.967987603226   101.49929490    28.70277735
 H     68  26  13     0.949420876113     5.37538995   243.60463351
 O     22  20  14     2.713761227522   140.41517981   354.08477005
 H     71  22  20     0.978314877736    80.60254223   344.48008874
 H     71  22  20     0.924878370382    81.95874439   234.57975428
 O     40  38  37     1.830874108179   173.65988518   281.21290422
 H     74  40  38     0.937976545549   138.31432471    86.25382902
 H     74  40  38     0.995087935813    92.17047934   339.62581140
 O      9   7   4     2.968130724884   157.28295132   209.90613208
 H     77   9   7     0.951262319237    36.78786172   283.26337586
 H     77   9   7     0.977394495585   104.36823400   185.78246828
 O     31  29  17     2.367171307700   127.98976346   121.90106451
 H     80  31  29     0.988180145520    88.02295506   227.34304414
 H     80  31  29     0.976370831191   147.44571115   129.35062482
 O     29  17   8     2.922533147802   112.01823341   207.30628281
 H     83  29  17     1.000249968758     1.93312710   289.01080922
 H     83  29  17     0.933970020932    98.78760049    96.99391169
 O     27  26  13     1.831529415543   171.88531158   308.56683724
 H     86  27  26     0.990000000000    93.44320480   274.51858296
 H     86  27  26     0.970206163658    79.79582943   171.39919036
 O      5   4   1     2.786557015387   148.09286110   153.86144946
 H     89   5   4     0.976370831191   126.37063736   157.18787287
 H     89   5   4     0.949315542904    58.66692136    64.18669400
 O     18  17   8     2.836159374929   117.66447719   215.07682577
 H     92  18  17     0.990403957989    35.49664428   221.86479050
 H     92  18  17     0.969587541174    87.49476867   333.65362055
 O     42  41   6     1.709766065870   165.15016653   134.35027046
 H     95  42  41     0.961925153013   114.11650211   141.16786231
 H     95  42  41     0.976370831191   134.06975611   291.90536676
 O     25  23  21     1.887802955819   159.80788652   249.16879400
 H     98  25  23     0.983615778645    80.13290153   257.93291662
 H     98  25  23     0.986559678884   117.35877215   160.97372817
 O     93  92  18     1.770367193551   153.69408645   240.91641427
 H    101  93  92     0.935147047260   152.44802779    78.57684560
 H    101  93  92     1.010791768862   100.96909760   272.91649732
 O     16  15   1     1.821126025293   162.77877582   112.50149109
 H    104  16  15     0.956138065344   110.29996562   254.25080484
 H    104  16  15     0.930967238951    98.48300570     0.52229302
 Q     49  47  19     2.412343259157    95.95026745   108.91022060
 Q    107  49  47     1.540649213806   146.57831667   194.53280412
 Q    108 107  49     0.839583229942    23.87707975    58.63506867
 Q    104  16  15     7.247923840659   117.54994367   108.90275387
 Q    110 104  16     1.533525350296   106.48819924   133.11090894
 Q    110 104  16     0.834805366538   104.87247517   106.78096845
 Q     37  35   6     2.416319515296   110.05938555   167.73805341
 Q    113  37  35     1.497297565616    85.05603560    98.71333090
 Q    114 113  37     0.821035931004    27.12759535   161.19646358
 Q     95  42  41     4.110790678203    82.08788251    45.91953100
 Q    116  95  42     1.496963593412   100.59732728    50.78273272
 Q    117 116  95     0.800874522007    25.16395223   171.78666788
 Q    115 114 113     3.388893624769   114.18710387   204.56963913
 Q    119 115 114     1.625607578722    89.75351036   255.43124267
 Q    120 119 115     0.873212459829    22.52611468   229.93239991
 Q     87  86  27     5.597517306807   156.41646480   301.83449855
 Q    122  87  86     1.557176932786   109.52532218    10.69578949
 Q    123 122  87     0.851116913238    25.20031941   313.89922200
 Q     82  80  31     6.481033868142   128.78743593    25.56677100
 Q    125  82  80     1.612110418055   167.97035695    99.23484363
 Q    125  82  80     0.878862901709   142.65073743    94.87464653
 Q    115 114 113     2.022028684267   102.94849260   112.82841908
 Q    128 115 114     1.539480431834   129.11864305   216.69533166
 Q    128 115 114     0.823346828499   150.48637014   232.96397469
 Q    111 110 104     5.047434992152   134.98254392     4.59403174
 Q    131 111 110     1.559679454247   121.56653912   348.31674664
 Q    132 131 111     0.855862138431    24.36307178   115.03570890
 Q    129 128 115     2.377330435594   159.85687883    38.58785280
 Q    134 129 128     1.522826319710    63.89285831   247.57591287
 Q    135 134 129     0.813510909577    27.87434271    57.63809438
 Q    110 104  16     4.788381772582    54.46790496   299.97608473
 Q    137 110 104     1.584171707865    50.13142460   168.87828917
 Q    137 110 104     0.854283325367    47.47516030   138.98044819
 Q    112 110 104     3.815193310961    96.59151807   319.97398227
 Q    140 112 110     1.375681649220   115.70174474   144.83206372
 Q    140 112 110     0.795110055275   135.67423659   115.98927148
 Q    107  49  47     3.015891244724    89.08327440    50.02105560
 Q    143 107  49     1.594270993276    55.92640606   201.71411225
 Q    143 107  49     0.839583229942    39.79873951   178.87390368
 Q     53  22  20     3.029785470953   116.75143855   233.00645501
 Q    146  53  22     1.520624871558    28.06581283   322.99734856
 Q    146  53  22     0.837794724261    54.88228146   323.92125306
 Q     82  80  31     3.289452842039   125.66103086   231.29838854
 Q    149  82  80     1.616353921640    70.03203455   359.56914924
 Q    149  82  80     0.865158944934    51.95938440   343.52665788
 Q     73  71  22     2.527231687044   121.33975342   202.10117668
 Q    152  73  71     1.600843527644    92.95411354   199.84156314
 Q    153 152  73     0.852760224213    22.19322039    28.15767428
 Q     44  29  17     4.929746443784   114.93005644   139.10322623
 Q    155  44  29     1.534991856656   155.67244201   293.83789345
 Q    156 155  44     0.843148859929    24.52092748    83.36131227
 Q    116  95  42     3.476636305396    66.22829370   166.54614078
 Q    158 116  95     1.564896162689   119.29611349   194.39852930
 Q    159 158 116     0.843682404700    22.53120799   128.68158158
 Q    139 137 110     2.092104203906   116.84559493   295.24729832
 Q    161 139 137     1.478039241698   112.14869997   306.22760279
 Q    161 139 137     0.829517932296   138.50666788   297.86683030
 Q     36  35   6     2.921506460715   110.85797569   252.71694420
 Q    164  36  35     1.453065724597   152.76170384    94.90365323
 Q    165 164  36     0.802309167341    28.25513180   325.96848098
 Q     64  62  61     2.606242505984   100.67709396   150.20401441
 Q    167  64  62     1.548870556244    49.46542013    37.43354971
 Q    168 167  64     0.840476055578    26.56063537   127.46790982
 Q    134 129 128     5.649141527701    80.72299517    81.99184999
 Q    170 134 129     1.548321672005    39.13982586   301.15856277
 Q    170 134 129     0.840297566342    61.63250148   293.72213055
 Q    138 137 110     2.921386657052   142.65438661   309.00788757
 Q    173 138 137     1.511026141402    59.93321998   128.49438158
 Q    173 138 137     0.825166649835    51.34047018   100.23158248
 Q    115 114 113     2.004993765576    99.75782608   237.86279095
 Q    176 115 114     1.590565937017   150.93973880   337.12246909
 Q    177 176 115     0.849058301885    24.53960598   191.40921683
 Q    148 146  53     4.601836589885   104.92078728   201.39093810
 Q    179 148 146     1.517563837208    44.98882940   179.71657854
 Q    179 148 146     0.837675354777    59.69441940   152.19811331
 Q    155  44  29     3.730455736234   107.04309289   157.31892757
 Q    182 155  44     1.569777054234    70.07978231    58.25344987
 Q    183 182 155     0.832225930863    21.09013628    95.29292515
 Q    182 155  44     3.943919370373    86.14833363   313.89697099
 Q    185 182 155     1.495994652397    37.91044880   119.75699823
 Q    186 185 182     0.810123447383    25.64014987    13.65082736
 Q     77   9   7     3.229318813620    97.06310472    62.59621660
 Q    188  77   9     1.531437233451    27.43749086   116.67552432
 Q    188  77   9     0.839404550857    51.07073054   107.66898502
 Q     85  83  29     3.605787015341   118.50336639   249.06069050
 Q    191  85  83     1.537205256301    69.13363120   314.02757780
 Q    191  85  83     0.834146270147    50.00116549   330.48996289
 Q    137 110 104     4.000762427338   154.39123746   182.13821319
 Q    194 137 110     1.604431363443    81.02570848   174.94303702
 Q    194 137 110     0.847289796941    84.41166784   197.50102372
 Q     68  26  13     1.851971922033   142.15609237   212.13981585
 Q    197  68  26     1.585622905990   157.88557219   277.50947297
 Q    197  68  26     0.860290648560   167.77409974     1.69540804
 Q    195 194 137     2.054409890942   121.96929007   270.61446404
 Q    200 195 194     1.476380709709    75.51025064   228.33749287
 Q    200 195 194     0.841961994392    57.77787158   202.99291129
 Q    163 161 139     1.987309739321    94.93451571   201.07981899
 Q    203 163 161     1.604431363443   124.67052161   339.12163769
 Q    204 203 163     0.864060183089    22.00864759   209.12233554
 Q     36  35   6     2.220315292926   168.23943341   255.43913611
 Q    206  36  35     1.558877801497    69.25835898   292.66499028
 Q    206  36  35     0.840297566342    52.43345894   271.21602375
 Q    198 197  68     2.355122077515   142.90137381   278.06768554
 Q    209 198 197     1.555152725619    63.45686385   107.77902854
 Q    210 209 198     0.849823511089    24.59492829    24.45585679
 Q    118 117 116     2.016531675923   110.30388843   143.48166847
 Q    212 118 117     1.546770829826   134.05831473   157.54167669
 Q    213 212 118     0.845340168216    25.00419824   138.21584289
 Q     80  31  29     1.783647947326    78.69617862    66.95688271
 Q    215  80  31     1.500266642967   131.60481902   118.47710141
 Q    216 215  80     0.824621125124    24.87258824   183.66881290
 Q    206  36  35     3.634872762560   163.51961763   318.76275259
 Q    218 206  36     1.582055624812    91.77278846   308.85122305
 Q    218 206  36     0.854458893101    91.25638911   285.21238284
 Q     35   6   4     2.997749155617   117.82309027   274.64394277
 Q    221  35   6     1.615982673174    95.47140508   162.65302661
 Q    222 221  35     0.853756405540    22.30773975   157.80011077
 Q     87  86  27     2.133588526403   154.14392116     8.23298772
 Q    224  87  86     1.577751564727    73.58471112   124.57610225
 Q    224  87  86     0.841011296000    56.48009759   143.12384878
 Q    167  64  62     3.255794833831   110.24396517   131.13558139
 Q    227 167  64     1.465912684985    31.82714887   305.96965673
 Q    227 167  64     0.798561206170    58.85009882   306.44251768
 Q    132 131 111     2.219774763349   116.62770384   344.87403464
 Q    230 132 131     1.585212919453    92.02761793   202.85524625
 Q    231 230 132     0.857496355677    23.39118811    34.59350622
 Q    162 161 139     2.904840787375   137.43925248   314.72054427
 Q    233 162 161     1.556181223380   150.92473601   233.24134396
 Q    233 162 161     0.824984848346   133.92646577   261.49657739
 Q    220 218 206     3.359107024196   117.88958800   254.47303713
 Q    236 220 218     1.537140201803    36.70562847   335.47204553
 Q    236 220 218     0.835104783845    59.12830223   346.52744832
 Q    117 116  95     2.312682425237   116.15400959    51.21313363
 Q    239 117 116     1.504958471188   170.13220900   108.16835212
 Q    240 239 117     0.835763124336    26.31958764   238.17128248
 Q     65  24  23     1.722382071435   124.77537037   267.87594829
 Q    242  65  24     1.515288751361   137.68800516    88.95540179
 Q    243 242  65     0.818962758616    26.63237637   185.58384297
 Q     71  22  20     2.149046300106   105.08512453    87.44885614
 Q    245  71  22     1.601749044014    96.34469635    70.16425527
 Q    245  71  22     0.831203946093   117.08782442    76.62293558
 Q    238 236 220     2.097331638058    93.43032540   161.50212158
 Q    248 238 236     1.587860195357   167.74652398   236.12982471
 Q    248 238 236     0.856562899033   166.90782808    14.36119158
 Q     76  74  40     2.840668935304   162.15372335    88.26599416
 Q    251  76  74     1.558107826821    47.97069223   329.59339377
 Q    252 251  76     0.848881617188    25.65087982   349.19958518
 Q     44  29  17     2.007236906795   105.34334824    86.10530219
 Q    254  44  29     1.536033853794   155.05662877   218.77401773
 Q    254  44  29     0.833366666000   171.50221172   303.26209066
 Q    227 167  64     2.347466719679    99.03561225    88.83695115
 Q    257 227 167     1.473804600346    77.43413630    80.42153629
 Q    258 257 227     0.818107572389    28.22157570    19.34654689
 Q    127 125  82     2.266803917413    80.15017738     7.35417843
 Q    260 127 125     1.617065242963   156.40813894   295.19976307
 Q    260 127 125     0.859883713068   144.24446206   255.44879258
 Q    189 188  77     2.234300785481   111.30478767   179.80039971
 Q    263 189 188     1.513836186646   129.74963991   247.82111686
 Q    264 263 189     0.818901703503    25.02562041   265.90275292
 Q     41   6   4     1.896997627832   139.34997459   123.08247564
 Q    266  41   6     1.560929210438   122.12254335    34.55835684
 Q    267 266  41     0.846226919922    23.12127422   173.21209075
 Q    236 220 218     2.998266165636   101.03632646   110.21052796
 Q    269 236 220     1.615178008766    71.38295888   172.76373382
 Q    269 236 220     0.860406880493    59.26544070   153.29169331
 Q    219 218 206     2.557674725214   102.71622676    98.14724176
 Q    272 219 218     1.601093376415   103.10209240    20.55900706
 Q    273 272 219     0.860755482120    22.03308631   230.30054030
 Q    192 191  85     3.962600156463    83.24108746   132.14515416
 Q    275 192 191     1.529182788289    74.10852218   331.54841967
 Q    275 192 191     0.840059521701    94.30533899   348.79851205
 Q     98  25  23     2.063298330344   100.96972808    36.65662750
 Q    278  98  25     1.515057754675   129.90998978   107.70817730
 Q    278  98  25     0.837197706638   154.55278427    96.63496500
 Q    261 260 127     2.378634061809   112.73792577    87.57322531
 Q    281 261 260     1.545865453395    65.28657642   169.05713434
 Q    282 281 261     0.847643793111    24.51703533   308.62656141
 Q    108 107  49     2.808807576179    88.82418139   273.73015422
 Q    284 108 107     1.490033556669   118.91811118    74.58433520
 Q    284 108 107     0.813695274658    93.08247992    66.19184623
 Q    230 132 131     2.357201730866    86.02851444    51.88155487
 Q    287 230 132     1.614032217770    66.42904809   202.48329482
 Q    288 287 230     0.840832920383    21.30318914    43.54055196
 Q    233 162 161     2.519742050290    57.48920820   100.05098504
 Q    290 233 162     1.582055624812    56.43320496    87.95449960
 Q    290 233 162     0.851704173995    48.05043205    58.01279438
 Q     99  98  25     2.632489316218   150.79511148    89.75428159
 Q    293  99  98     1.509834428009    57.79969853   107.63668974
 Q    293  99  98     0.823771813065    34.40546132    94.86413498
 Q    182 155  44     2.212803651479   143.96994564     3.74969363
 Q    296 182 155     1.581075583266    88.78311767    37.00025345
 Q    296 182 155     0.867064011478    99.65241264    15.13512801
 Q    205 204 203     2.229484245291   125.44262137   199.65987809
 Q    299 205 204     1.526400995807   158.61551313   358.03514255
 Q    299 205 204     0.834146270147   172.33519649   241.15929371
 Q    239 117 116     2.027239502378    76.30229897   239.14890674
 Q    302 239 117     1.454819576442    99.97958410     0.71954519
 Q    302 239 117     0.803118920210    75.69428547   343.20356481
 Q    272 219 218     2.586832039387    63.93720221   160.47175623
 Q    305 272 219     1.568438714136    74.57418228   294.27980588
 Q    305 272 219     0.866371744692    49.47362995   300.53488375
 Q     69  68  26     1.929663183045   146.68903731   208.03823290
 Q    308  69  68     1.455094498649   104.04461958   189.44052227
 Q    308  69  68     0.796617850666    85.21608076   170.19467334
 Q     79  77   9     1.975904856009    90.42425476   142.44319589
 Q    311  79  77     1.637833935416   153.98865705   214.29791358
 Q    311  79  77     0.893252483904   170.34851803   279.62518625
 Q    103 101  93     2.198840603591   136.13438996    87.69461388
 Q    314 103 101     1.643350236559    91.20991697   200.64628570
 Q    315 314 103     0.882836338174    21.47395844    10.51153401
 Q    310 308  69     2.999899998333    87.41457481   216.07008301
 Q    317 310 308     1.562881953316    91.92876228   104.59790374
 Q    317 310 308     0.850117638918   114.20951891   116.31439107
 Q    257 227 167     3.502955894670   124.58290102    11.23059960
 Q    320 257 227     1.458492372280    48.12981884   276.97058836
 Q    321 320 257     0.807093550959    27.32404861   101.16550025
 Q     66  65  24     2.002847972263   145.94919229   265.56764946
 Q    323  66  65     1.488119618848    81.75342867   172.70215051
 Q    323  66  65     0.820000000000    62.87481803   192.79491502
 Q    251  76  74     4.118543431846    89.96375984   135.16482918
 Q    326 251  76     1.529477034806    45.81769218   332.19628481
 Q    326 251  76     0.825287828579    28.72124946   359.30340183
 Q    251  76  74     3.403674485024   144.82325053   219.27833072
 Q    329 251  76     1.594239630670    41.85946831   345.72739737
 Q    330 329 251     0.863365507766    23.08438713    26.64945386
 Q    216 215  80     2.148604198078   103.01231285   214.67483433
 Q    332 216 215     1.528823076749   127.77574469   242.15485467
 Q    333 332 216     0.822921624458    24.45864249   247.21290584
 Q    201 200 195     2.290982322062   124.30104263   128.56696277
 Q    335 201 200     1.583003474412    62.74183646   107.33986322
 Q    335 201 200     0.848056601885    45.68924302   128.77313123
 Q    199 197 198     1.952306328423    88.39303168   141.22633934
 Q    338 199 197     1.468400490330   107.40250404   257.94306769
 Q    338 199 197     0.803865660418   132.31873665   247.33608275
 Q     60  59   3     3.997724352679    89.97813697   184.96434903
 Q    341  60  59     1.576927392114   159.15770309    73.90519520
 Q    342 341  60     0.863365507766    24.89084507    88.83783821
 Q    279 278  98     2.481410888990   122.45361523    74.31516233
 Q    344 279 278     1.439166425400    74.21595986   295.30309467
 Q    345 344 279     0.810678727980    29.20398502   287.50096139
 Q    118 117 116     2.272091547451   105.70651310   238.36852807
 Q    347 118 117     1.394883507681   146.66291471    27.28423237
 Q    347 118 117     0.786638417572   155.01084550   326.23238646
 Q     92  18  17     2.011616265593   149.04163508   166.21290218
 Q    350  92  18     1.492950099635   124.98627763   126.80603469
 Q    350  92  18     0.835763124336   140.82353910   157.65937019
 Q    112 110 104     2.120518804444   128.96103486   333.72748037
 Q    353 112 110     1.537823136775   115.76134307    71.99138462
 Q    354 353 112     0.843089556334    25.10941986   159.50233508
 Q    324 323  66     3.461935874623   159.06227966   110.82442358
 Q    356 324 323     1.476312974948    13.59982380   159.60885942
 Q    356 324 323     0.820609529557    14.04251790   339.76832714
 Q    287 230 132     2.578546101973   129.00356823    15.77464689
 Q    359 287 230     1.501765627520    68.11670189   165.93589285
 Q    360 359 287     0.826922003577    25.58231678   324.03530544
 Q    304 302 239     2.278069358031   118.08776049   259.63258548
 Q    362 304 302     1.545509624687   159.02137425   174.19629849
 Q    363 362 304     0.844748483278    24.11784527   257.36423492
 Q    141 140 112     2.547881472910   155.60342590    12.74846778
 Q    365 141 140     1.555956297587   109.12263610   249.70794249
 Q    365 141 140     0.847938677028   100.74796628   225.39840017
 Q    148 146  53     2.447325070357    82.33156384   228.89760124
 Q    368 148 146     1.498265664026   165.93393609   138.85404757
 Q    368 148 146     0.779037868142   159.48106936    43.32702176
 Q     53  22  20     2.660977264089   155.70552253   161.58321567
 Q    371  53  22     1.556823689439   122.24361990   200.90343952
 Q    371  53  22     0.846286003665   138.85414049   223.34738308
 Q    341  60  59     3.307839173841    57.22245495   173.27475518
 Q    374 341  60     1.515585695367    93.39402992   133.08876624
 Q    374 341  60     0.822009732302   112.07311243   151.72128564
 Q    316 315 314     1.970532922841    83.72982677   295.37733960
 Q    377 316 315     1.515882581205   100.46186262    56.29807611
 Q    377 316 315     0.827707677867   127.60167795    63.84120911
 Q     82  80  31     2.324607493750   153.82354189   337.25901131
 Q    380  82  80     1.462668793678    72.96655322    55.67396451
 Q    380  82  80     0.805357063668    56.87364893    80.57836430
 Q     64  62  61     2.413565826739   140.33954393    83.95525969
 Q    383  64  62     1.567194946393    72.74170234   201.15962224
 Q    383  64  62     0.850058821494    55.23459927   219.37962186
 Q    171 170 134     3.222747275230    99.22113550    94.24553123
 Q    386 171 170     1.570382119104   123.49290584   220.37546063
 Q    386 171 170     0.834625664595   122.90193087   248.58612451
 Q    269 236 220     1.796830542928   174.96647839    76.60923660
 Q    389 269 271     1.577212731371    77.91769160   196.98532441
 Q    389 269 271     0.850705589496    91.89324421   178.58706821
 Q    315 314 103     2.808006410249   141.86899049   200.25624598
 Q    392 315 314     1.625884374733    50.64153445   241.48069301
 Q    392 315 314     0.874585616163    31.36800903   222.91650784
 Q    360 359 287     2.531679284586   108.68143360   105.07344787
 Q    395 360 359     1.576261399642    76.72262771   189.10169361
 Q    395 360 359     0.858952850860    65.67040236   165.24105881
 Q    333 332 216     2.791433323581    89.04941419    94.97614119
 Q    398 333 332     1.577181029559    54.56871374    45.31959436
 Q    398 333 332     0.856621269874    60.30114040    74.07101470
 Q    160 159 158     2.582130902956    84.17491130   114.31683026
 Q    401 160 159     1.422040787038   153.66464765   253.26918021
 Q    402 401 160     0.792148975888    28.53829660   199.90408922
 Q    309 308  69     2.728332824272   106.06343819   111.19289314
 Q    404 309 308     1.639054605558    61.91324064   212.40522417
 Q    405 404 309     0.875214259482    22.90641825   306.20828096
 Q    116  95  42     2.724224660339    75.56517550   269.30912414
 Q    407 116  95     1.460890139607    62.61621233   195.04418879
 Q    408 407 116     0.816394512475    28.42262041    84.65622478
 Q    404 309 308     2.482196607846   133.59787605   281.93432432
 Q    410 404 309     1.483576759052    93.40315696     7.87067769
 Q    411 410 404     0.808949936646    24.37077699   255.96577815
 Q     60  59   3     2.169562167812   132.03281258   271.16465090
 Q    413  60  59     1.570413958165    93.37029422   174.39424735
 Q    414 413  60     0.828552955459    24.05180175    30.80264704
 Q    301 299 300     2.269030630027   108.80468839   143.92663237
 Q    416 301 299     1.566971601530   158.04701097    50.16986345
 Q    416 301 299     0.846994687114   172.42836170   140.03690102
 Q    196 194 137     3.124803993853    86.68715346    71.71977754
 Q    419 196 194     1.515948547940   144.20323739   163.75950171
 Q    420 419 196     0.834026378480    27.39029506   318.68366797
 Q    373 371  53     1.880106379969   104.82079466    56.73163615
 Q    422 373 371     1.521315220459   147.31045308   352.83891223
 Q    423 422 373     0.845281018360    25.97907569   150.16634851
 Q    417 416 301     2.246842228551    76.43806719   357.54984103
 Q    425 417 416     1.561793840428   143.97431131    52.21692704
 Q    426 425 417     0.852525659438    23.69750047    78.21649047
 Q    348 347 118     2.180137610336   108.47942806    29.25734909
 Q    428 348 347     1.505855238726    74.51695149    84.14447908
 Q    428 348 347     0.821340367935    65.93753000   111.84980297
 Q    146  53  22     2.220585508374   115.30734765   156.57060318
 Q    431 146  53     1.540194792875    76.27099970   296.88531763
 Q    431 146  53     0.844097150807    61.31484720   274.87745690
 Q    398 333 332     2.204948979002    78.80385491   265.20049410
 Q    434 398 333     1.573467508403    71.71165927    83.18128664
 Q    435 434 398     0.856796358536    24.00922460    56.29247689
 Q    227 167  64     2.132439917090   136.41710463   330.71662929
 Q    437 227 167     1.617992583419   139.60988402   170.03885335
 Q    438 437 227     0.884137998279    24.57963034   291.72848990
 Q    308  69  68     2.594706149066    90.01830935   346.64871026
 Q    440 308  69     1.513307635611    72.78661670   259.88096694
 Q    441 440 308     0.822860863087    23.57620024     4.67884585
 Q    341  60  59     2.987406902315    84.41164584   329.73873803
 Q    443 341  60     1.440069442770   111.33955207   178.04394562
 Q    444 443 341     0.803305670340    27.70399189   178.18204219
 Q    150 149  82     2.306013876801   143.57129598   131.85026014
 Q    446 150 149     1.530000000000    58.15807016    20.78562952
 Q    447 446 150     0.824742384021    24.47151091    67.20980123
 Q    236 220 218     2.380357116065    84.62647400   167.58061511
 Q    449 236 220     1.531926891206    71.74606530     6.29420878
 Q    449 236 220     0.858661749468    66.36885600    34.61843096
 Q     56  15   1     1.922628409236   155.16266867    25.20491725
 Q    452  56  15     1.506585543539   160.52613302   125.78866039
 Q    453 452  56     0.833426661441    25.64923999   126.43807274
 Q    434 398 333     2.401686907155   113.32179977   333.50298814
 Q    455 434 398     1.661384964420    84.51062709   325.39887483
 Q    456 455 434     0.879829528943    22.40429975   358.71292451
 Q     59   3   1     2.181879923369   121.84820724    27.51172947
 Q    458  59   3     1.492682149689   131.00960546   236.23738754
 Q    458  59   3     0.825711814134   153.42047165   213.28832303
 Q    256 254 255     1.805602392555   123.25762051   232.77691083
 Q    461 256 254     1.678987790307   140.63851515    40.08072954
 Q    462 461 256     0.901609671643    21.84419744   203.76373245
 Q    445 444 443     2.121155345561   124.84262047   128.85018136
 Q    464 445 444     1.528790371503   150.98475456    15.38112463
 Q    465 464 445     0.847643793111    26.09263211   175.29318929
 Q    121 120 119     1.977498419721   122.35077290   144.61562968
 Q    467 121 120     1.546091847207   166.65190724   290.94062624
 Q    468 467 121     0.831685036537    26.41615245   184.75463654
 Q    240 239 241     2.624880949681   133.08487441   172.44450214
 Q    470 240 239     1.510331089530    63.96937692   128.23028552
 Q    470 240 239     0.836779540859    49.71502245   155.47464620
 Q    330 329 251     2.220450404760   136.53352822   255.82368247
 Q    473 330 329     1.529084693534    89.74687054   240.84340991
 Q    474 473 330     0.830963296422    23.52584809     6.95477009
 Q    397 395 360     2.104400152062   141.19918476   291.56014654
 Q    476 397 395     1.645022796195   155.54428356   244.36064908
 Q    477 476 397     0.866890996608    21.00419896   236.56062832
 Q    417 416 301     2.601172812406    98.12260006   286.43343713
 Q    479 417 416     1.489328707841    93.12812156   123.61186622
 Q    480 479 417     0.823164625090    25.62303383     2.83032834
 Q    412 411 410     1.948691868921    99.30179288   145.46861071
 Q    482 412 411     1.507945622362   148.14720685    12.64963464
 Q    483 482 412     0.826619622317    26.21355834   206.09423968
 Q    294 293  99     2.372530294854   137.57530090   230.81394217
 Q    485 294 293     1.503961435676    95.24684704    23.18355466
 Q    485 294 293     0.822982381342    80.64467807     1.80838843
 Q    222 221  35     2.049536532975   141.78405117   334.72669721
 Q    488 222 221     1.544700618243    80.75730062   274.74542882
 Q    488 222 221     0.847407812095    77.33135999   301.05248425
 Q    172 170 134     2.348467585469   108.85021882   122.11537338
 Q    491 172 170     1.676693174078   142.08947231   323.64005392
 Q    491 172 170     0.899666604915   152.22465330   286.34279592
 Q    214 213 212     3.095125199406    88.52169221   211.45909266
 Q    494 214 213     1.609005904278    88.21988952   140.59519320
 Q    494 214 213     0.863075894693    94.48515550   117.78704632
 Q    459 458  59     2.023585926023   128.44307863     1.65993874
 Q    497 459 458     1.462463674763    71.14926910   142.05030650
 Q    498 497 459     0.816945530620    27.96979268    62.81285098
 Q    463 462 461     1.977599555016   102.12120828   225.90985524
 Q    500 463 462     1.532644772933   140.18716132    10.19644222
 Q    501 500 463     0.848410278108    27.12455978   173.01224437
 Q    400 398 333     1.893303990383   135.81938567   120.79265756
 Q    503 400 398     1.540584304736   146.14668706   341.67436512
 Q    503 400 398     0.843860177992   167.25184179    17.49830347
 Q     85  83  29     2.402103245075   120.11666397   181.14051393
 Q    506  85  83     1.524762276553    62.17355309     1.97133400
 Q    506  85  83     0.826680107418    86.45745987   357.72029525
 Q     85  83  29     2.295931183638   120.58593144   105.58394947
 Q    509  85  83     1.527645246777   102.99017206   184.51886474
 Q    509  85  83     0.825590697622    77.95353370   179.03384182
 Q    151 149  82     2.286766275770   132.42938737   295.87070940
 Q    512 151 149     1.374227055475   123.48072016   335.24955601
 Q    513 512 151     0.778845299145    30.40605563   236.78208105
 Q    234 233 162     3.332581581897   138.88561979    80.25192358
 Q    515 234 233     1.626038129934    58.21646076   217.84389104
 Q    515 234 233     0.876413144584    78.81807401   229.07217900
 Q    342 341  60     2.922806870116   108.91113033    23.75297466
 Q    518 342 341     1.540259718359    39.49524932    18.14602672
 Q    518 342 341     0.836361166004    63.61885336    23.06963106
 Q    493 491 172     2.210158365367   122.61043664   228.32923993
 Q    521 493 491     1.526728528587   164.42459087   237.84373520
 Q    521 493 491     0.839642781187   147.82796792   179.64191393
 Q    265 264 263     1.890052909312   102.51523516   138.73073521
 Q    524 265 264     1.512514462741   154.40937943   339.58256912
 Q    524 265 264     0.839523674473   168.70284086   256.40322339
 Q     83  29  17     1.828141132407    98.96310194   328.63679679
 Q    527  83  29     1.615982673174   131.43680594   257.84734205
 Q    527  83  29     0.863075894693   152.71725869   248.53455025
 Q    520 518 342     2.109526013113    89.26280611   213.48008056
 Q    530 520 518     1.527874340383   148.72744369   233.16496434
 Q    531 530 520     0.842258867570    25.32424651   185.97214114
 Q    499 498 497     1.850081079304   131.64724623   142.43300246
 Q    533 499 498     1.522629304854   154.94913674    57.18853659
 Q    534 533 499     0.844037913840    25.82568351   161.62913368
 Q    409 408 407     2.060825077487   125.23266325   238.56878873
 Q    536 409 408     1.663550420035   152.62232713    93.65977425
 Q    536 409 408     0.859069263797   162.77630211    46.08238491
 Q    267 266  41     2.214362210660   162.78968936   267.69714248
 Q    539 267 266     1.532840500509    71.35069579    63.89524431
 Q    539 267 266     0.843504593941    54.84783052    87.19629048
 Q    229 227 167     2.294035745144    99.32071005   236.76078612
 Q    542 229 227     1.359816164046   138.43510778    94.33278799
 Q    542 229 227     0.796868872525   151.76268307    41.21230510
 Q    331 330 329     2.045996089928   115.17080163   141.57771283
 Q    545 331 330     1.532905737480   121.69684800   171.89394813
 Q    545 331 330     0.841189633793   145.86733209   183.51470438
 Q    328 326 251     2.112297327556    91.68961676   353.25663722
 Q    548 328 326     1.537888162384   142.34988192   157.75651539
 Q    549 548 328     0.827345151675    23.47000038   146.88537207
 Q    139 137 110     1.765927518331    93.38973745   190.22230812
 Q    551 139 137     1.589622596719   128.89235010   174.93303391
 Q    552 551 139     0.851469318296    24.51491039   151.62668789
 Q    130 128 115     1.918488988762   111.69042562    74.74261854
 Q    554 130 128     1.528037957644   114.99535116   237.15728683
 Q    555 554 130     0.836181798415    25.12758964   148.30125347
 Q    453 452  56     2.134057168869   117.78593522   347.09801338
 Q    557 453 452     1.654750736516    74.79625421   195.84680383
 Q    557 453 452     0.886679197906    55.92758948   208.34387413
 Q    411 410 404     2.633742584233   160.86619924    14.23811979
 Q    560 411 410     1.516575088810    66.19793401   198.76978823
 Q    561 560 411     0.823893196962    25.89934441   324.65798454
 Q     35   6   4     1.969187649768    70.04343843   292.72056369
 Q    563  35   6     1.555184876470   124.38903344   129.40721601
 Q    563  35   6     0.840119039184   143.08500860   150.47753873
 Q    234 233 162     2.449346851714   133.57150964   220.37025552
 Q    566 234 233     1.566429059996    71.69848490   128.56488469
 Q    566 234 233     0.846935652810    68.56780075   154.00462906
 Q    208 206  36     1.937266114916   110.48513587   275.06436148
 Q    569 208 206     1.632207094703   143.28392677   220.33301335
 Q    569 208 206     0.859360227146   160.43633593   186.89815513
 Q    526 524 525     1.939071942967   107.94642956   118.57695041
 Q    572 526 524     1.526859522026   126.57981927   188.45538938
 Q    573 572 526     0.827103379270    25.96485561   171.24857331
 Q    504 503 400     2.197999090082   118.99489778   350.80565317
 Q    575 504 503     1.524270317234    75.09793851   191.32289131
 Q    575 504 503     0.825893455598    63.35138059   168.62352276
 Q    319 317 310     1.873899677144   118.98278040    72.17656218
 Q    578 319 317     1.527939789390   130.67118320   265.55347841
 Q    578 319 317     0.833366666000   155.41723608   257.05995607
 Q    376 374 341     1.974385980501   113.65193224   173.25489543
 Q    581 376 374     1.576990805300   142.04960680   145.37743787
 Q    581 376 374     0.851645466142   162.25765706   117.32689772
 Q    494 214 213     2.627793751420    70.44071349   217.88412039
 Q    584 494 214     1.496796579365    58.12902862    22.63604209
 Q    584 494 214     0.815536633144    60.87389394    52.50517953
 Q    294 293  99     2.692823796686   105.31996688   104.10258761
 Q    587 294 293     1.524991803257    77.92005914    87.84936354
 Q    587 294 293     0.840297566342    56.93943413   104.58624932
 Q     39  38  37     2.236090338068   177.14132224   329.98358732
 Q    590  39  38     1.592827674295    79.50931669   247.34186653
 Q    591 590  39     0.860755482120    22.54051422    83.71873147
 Q    144 143 107     2.907610702966   136.36752008   167.87577199
 Q    593 144 143     1.507746663070    71.96443288   282.87186747
 Q    594 593 144     0.834326075345    26.16988936   348.24099683
 Q    324 323  66     2.436493381891   115.59380172   222.53921599
 Q    596 324 323     1.548612282013    78.12709777   119.24022178
 Q    597 596 324     0.845103543952    25.91855625    25.96919155
 Q    534 533 499     2.765085893783   104.54849900   349.29951809
 Q    599 534 533     1.560256389187    64.60485689    25.53121839
 Q    599 534 533     0.838212383588    53.88462819     0.93489279
 Q    587 294 293     2.175270098172   130.02164681   204.14212737
 Q    602 587 294     1.569267344973   110.92957953   179.79606772
 Q    603 602 587     0.855862138431    23.88030265     4.70028351
 Q    244 243 242     2.444851733746   103.50252402   106.04169511
 Q    605 244 243     1.502863932630   141.64750297    23.70060641
 Q    605 244 243     0.818962758616   133.79450939   341.91026455
 Q    319 317 310     2.105492816421   137.55855179   155.68614724
 Q    608 319 317     1.572418519352   128.88872032   230.37707064
 Q    608 319 317     0.850588031893   147.14826496   251.86003640
 Q    525 524 265     2.579205303965   119.23563945    46.62728147
 Q    611 525 524     1.581834378182    79.27851402   203.05546271
 Q    612 611 525     0.861452262171    23.74706515    41.16225868
 Q    104  16  15     2.103069185738   111.15659471   121.96040993
 Q    614 104  16     1.604337869652   141.47692349   325.31524615
 Q    615 614 104     0.851880273278    22.88788514   225.44336372
 Q    139 137 110     2.236917521948    82.86064841   358.87545729
 Q    617 139 137     1.481418239391   147.41195513   243.85490626
 Q    618 617 139     0.807093550959    27.25494130   218.00388394
 Q    223 222 221     2.120683851969   108.87097396   191.45946750
 Q    620 223 222     1.520361799047   121.57206973   350.91183403
 Q    620 223 222     0.838868285251   147.04890761   354.94552773
 Q    561 560 411     2.095924616965    95.01745021   164.86066394
 Q    623 561 560     1.463762275781   114.80921936   311.97364109
 Q    624 623 561     0.808084154033    27.15121518    71.54002240

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.156690052313     0.00000000     0.00000000
 H      1   2   0     2.049460048348   117.77041441     0.00000000
 C      1   2   3     2.876731775714   109.36563891   237.95304312
 H      4   1   2     2.001147704538   110.10380348   262.03039773
 H      4   1   2     2.079900952663   113.13120938    16.27283745
 C      4   1   2     2.973842989941   112.33525366   139.69819303
 H      7   4   1     2.051462877791   113.61656352    42.10618740
 H      7   4   1     2.112270919559   107.79236819   287.59802826
 C      7   4   1     2.835156062042   118.13955798   175.63690194
 H     10   7   4     1.963315413072   107.81564772   179.88954224
 H     10   7   4     2.062746659711   107.45028415    68.70272745
 O     10   7   4     2.734362539962   113.23447251   305.13508591
 H     13  10   7     1.866720410662   103.29090250   179.40081472
 O      1   2   3     2.657333937725   108.25064343   123.72066931
 H     15   1   2     1.844008666156   114.03582855    60.19222194
 O      8   7   4     5.666721225286   112.51012100   210.88609968
 H     17   8   7     1.797724589421    83.63209911   189.20667367
 H     17   8   7     1.841974137888   157.43195187    63.99481284
 O     14  13  10     3.806426337321   142.47274097    90.50104728
 H     20  14  13     1.827278206854    84.25997308   141.38803268
 H     20  14  13     1.774029160470   123.24289754    43.08156382
 O     21  20  14     3.424682222298   166.96191591   352.41101974
 H     23  21  20     1.826789564459    98.85570314   151.96095434
 H     23  21  20     1.858284079683   120.71331454   268.45506742
 O     13  10   7     5.296258809616   115.16438956   319.98234506
 H     26  13  10     1.823659152709   109.69700262   329.86967576
 H     26  13  10     1.830207321543     5.24996367    76.54449965
 O     17   8   7     5.696106039184   104.77292028   307.79287686
 H     29  17   8     1.926501417147    18.85585469   266.74874390
 H     29  17   8     1.858284079683    85.00073906    99.68429523
 O     29  17   8     6.264121470855   102.03109284   280.03187489
 H     32  29  17     1.807925791475    29.98780063   110.79304681
 H     32  29  17     1.838481137012    97.04616082   212.98537034
 O      6   4   1     5.918584842951   127.56907252   318.03380880
 H     35   6   4     1.894067517167   102.58709730    35.43816787
 H     35   6   4     1.841198488149    64.42148515   142.87576384
 O     37  35   6     3.317532502071   170.61802979    15.92767103
 H     38  37  35     1.780057822478   141.09087624   126.57313053
 H     38  37  35     1.829621873752   113.00235594   283.39568586
 O      6   4   1     5.219647990597   138.26189033   207.03369383
 H     41   6   4     1.903377340864   111.52583772   309.33054509
 H     41   6   4     1.715804730030    57.86487800   199.86125878
 O     29  17   8     4.856669693821   134.06752076   358.33388526
 H     44  29  17     1.780559289604   106.64902089   311.94892993
 H     44  29  17     1.824931530107     7.19026735   325.78313616
 O     19  17   8     3.726787163867   172.83847516   163.24247496
 H     47  19  17     1.857803592518   123.91904040    28.57357791
 H     47  19  17     1.852124430402   106.99001366   146.90652126
 O     27  26  13     4.791340894454   111.67717333   105.78866777
 H     50  27  26     1.798121832734   109.11926762   323.68987021
 H     50  27  26     1.892841613888   108.16625887    80.53048732
 O     22  20  14     3.954407151624   142.18895012   199.00311327
 H     53  22  20     1.872832055123    83.69931049    66.63573491
 H     53  22  20     1.826398556414    88.31129974   322.04094363
 O     15   1   2     6.518541751860   103.65604030   287.25543572
 H     56  15   1     1.812955625014    60.65089752   310.52516241
 H     56  15   1     1.822091930030    49.86753776    86.68383677
 O      3   1   2     4.142640028242   139.50896293     8.77057614
 H     59   3   1     1.858187992190   144.37609161   226.94589394
 H     59   3   1     1.791456388189    67.80969980   131.91138025
 O     61  59   3     3.473448233909   162.72683848   253.83061944
 H     62  61  59     1.855687970991    95.21630868   127.73819506
 H     62  61  59     1.912548492811    96.18117134   232.13360808
 O     24  23  21     4.162719679802   152.00029069   358.13741352
 H     65  24  23     1.852895506385    83.75906731   139.02658876
 H     65  24  23     1.853184577164    87.55382574    27.50982694
 O     26  13  10     5.026564951597   126.16081116   128.95188849
 H     68  26  13     1.829231471129   101.49929490    28.70277735
 H     68  26  13     1.794145441682     5.37538995   243.60463351
 O     22  20  14     5.128265512870   140.41517981   354.08477005
 H     71  22  20     1.848747191662    80.60254223   344.48008874
 H     71  22  20     1.747766827209    81.95874439   234.57975428
 O     40  38  37     3.459850650145   173.65988518   281.21290422
 H     74  40  38     1.772518791129   138.31432471    86.25382902
 H     74  40  38     1.880443677855    92.17047934   339.62581140
 O      9   7   4     5.608954199708   157.28295132   209.90613208
 H     77   9   7     1.797625264877    36.78786172   283.26337586
 H     77   9   7     1.847007921458   104.36823400   185.78246828
 O     31  29  17     4.473305483630   127.98976346   121.90106451
 H     80  31  29     1.867389846011    88.02295506   227.34304414
 H     80  31  29     1.845073476099   147.44571115   129.35062482
 O     29  17   8     5.522787266652   112.01823341   207.30628281
 H     83  29  17     1.890198506416     1.93312710   289.01080922
 H     83  29  17     1.764947556854    98.78760049    96.99391169
 O     27  26  13     3.461089001597   171.88531158   308.56683724
 H     86  27  26     1.870828872582    93.44320480   274.51858296
 H     86  27  26     1.833423942756    79.79582943   171.39919036
 O      5   4   1     5.265829615638   148.09286110   153.86144946
 H     89   5   4     1.845073476099   126.37063736   157.18787287
 H     89   5   4     1.793946390764    58.66692136    64.18669400
 O     18  17   8     5.359564490770   117.66447719   215.07682577
 H     92  18  17     1.871592242551    35.49664428   221.86479050
 H     92  18  17     1.832254915681    87.49476867   333.65362055
 O     42  41   6     3.230989617566   165.15016653   134.35027046
 H     95  42  41     1.817775100526   114.11650211   141.16786231
 H     95  42  41     1.845073476099   134.06975611   291.90536676
 O     25  23  21     3.567430581305   159.80788652   249.16879400
 H     98  25  23     1.858764442643    80.13290153   257.93291662
 H     98  25  23     1.864327607860   117.35877215   160.97372817
 O     93  92  18     3.345509152289   153.69408645   240.91641427
 H    101  93  92     1.767171814267   152.44802779    78.57684560
 H    101  93  92     1.910119621572   100.96909760   272.91649732
 O     16  15   1     3.441429443161   162.77877582   112.50149109
 H    104  16  15     1.806839089718   110.29996562   254.25080484
 H    104  16  15     1.759273121270    98.48300570     0.52229302
 Q     49  47  19     4.558668100818    95.95026745   108.91022060
 Q    107  49  47     2.911405082534   146.57831667   194.53280412
 Q    108 107  49     1.586582371224    23.87707975    58.63506867
 Q    104  16  15    13.696591098365   117.54994367   108.90275387
 Q    110 104  16     2.897942931485   106.48819924   133.11090894
 Q    110 104  16     1.577553517884   104.87247517   106.78096845
 Q     37  35   6     4.566182135959   110.05938555   167.73805341
 Q    113  37  35     2.829482340001    85.05603560    98.71333090
 Q    114 113  37     1.551533055707    27.12759535   161.19646358
 Q     95  42  41     7.768268575680    82.08788251    45.91953100
 Q    116  95  42     2.828851223999   100.59732728    50.78273272
 Q    117 116  95     1.513433514228    25.16395223   171.78666788
 Q    115 114 113     6.404080847805   114.18710387   204.56963913
 Q    119 115 114     3.071953125012    89.75351036   255.43124267
 Q    120 119 115     1.650132405804    22.52611468   229.93239991
 Q     87  86  27    10.577774739749   156.41646480   301.83449855
 Q    122  87  86     2.942637945025   109.52532218    10.69578949
 Q    123 122  87     1.608377873968    25.20031941   313.89922200
 Q     82  80  31    12.247379075456   128.78743593    25.56677100
 Q    125  82  80     3.046447187764   167.97035695    99.23484363
 Q    125  82  80     1.660810193493   142.65073743    94.87464653
 Q    115 114 113     3.821080448198   102.94849260   112.82841908
 Q    128 115 114     2.909196404697   129.11864305   216.69533166
 Q    128 115 114     1.555900019096   150.48637014   232.96397469
 Q    111 110 104     9.538269813938   134.98254392     4.59403174
 Q    131 111 110     2.947367025230   121.56653912   348.31674664
 Q    132 131 111     1.617345050027    24.36307178   115.03570890
 Q    129 128 115     4.492503453108   159.85687883    38.58785280
 Q    134 129 128     2.877724693778    63.89285831   247.57591287
 Q    135 134 129     1.537312826057    27.87434271    57.63809438
 Q    110 104  16     9.048730174841    54.46790496   299.97608473
 Q    137 110 104     2.993650676971    50.13142460   168.87828917
 Q    137 110 104     1.614361525719    47.47516030   138.98044819
 Q    112 110 104     7.209670505684    96.59151807   319.97398227
 Q    140 112 110     2.599661564486   115.70174474   144.83206372
 Q    140 112 110     1.502540250797   135.67423659   115.98927148
 Q    107  49  47     5.699208502218    89.08327440    50.02105560
 Q    143 107  49     3.012735560546    55.92640606   201.71411225
 Q    143 107  49     1.586582371224    39.79873951   178.87390368
 Q     53  22  20     5.725464784635   116.75143855   233.00645501
 Q    146  53  22     2.873564559673    28.06581283   322.99734856
 Q    146  53  22     1.583202585298    54.88228146   323.92125306
 Q     82  80  31     6.216165001903   125.66103086   231.29838854
 Q    149  82  80     3.054466247389    70.03203455   359.56914924
 Q    149  82  80     1.634913468238    51.95938440   343.52665788
 Q     73  71  22     4.775775765481   121.33975342   202.10117668
 Q    152  73  71     3.025155850508    92.95411354   199.84156314
 Q    153 152  73     1.611483281664    22.19322039    28.15767428
 Q     44  29  17     9.315870688424   114.93005644   139.10322623
 Q    155  44  29     2.900714226879   155.67244201   293.83789345
 Q    156 155  44     1.593320435394    24.52092748    83.36131227
 Q    116  95  42     6.569890484447    66.22829370   166.54614078
 Q    158 116  95     2.957225175507   119.29611349   194.39852930
 Q    159 158 116     1.594328688891    22.53120799   128.68158158
 Q    139 137 110     3.953503989007   116.84559493   295.24729832
 Q    161 139 137     2.793089381998   112.14869997   306.22760279
 Q    161 139 137     1.567561715215   138.50666788   297.86683030
 Q     36  35   6     5.520847109233   110.85797569   252.71694420
 Q    164  36  35     2.745896274077   152.76170384    94.90365323
 Q    165 164  36     1.516144601010    28.25513180   325.96848098
 Q     64  62  61     4.925084574895   100.67709396   150.20401441
 Q    167  64  62     2.926941168196    49.46542013    37.43354971
 Q    168 167  64     1.588269567161    26.56063537   127.46790982
 Q    134 129 128    10.675330379117    80.72299517    81.99184999
 Q    170 134 129     2.925903927304    39.13982586   301.15856277
 Q    170 134 129     1.587932271387    61.63250148   293.72213055
 Q    138 137 110     5.520620713120   142.65438661   309.00788757
 Q    173 138 137     2.855425588445    59.93321998   128.49438158
 Q    173 138 137     1.559338983034    51.34047018   100.23158248
 Q    115 114 113     3.788889117159    99.75782608   237.86279095
 Q    176 115 114     3.005734018907   150.93973880   337.12246909
 Q    177 176 115     1.604487662295    24.53960598   191.40921683
 Q    148 146  53     8.696210867940   104.92078728   201.39093810
 Q    179 148 146     2.867780043065    44.98882940   179.71657854
 Q    179 148 146     1.582977009663    59.69441940   152.19811331
 Q    155  44  29     7.049539696198   107.04309289   157.31892757
 Q    182 155  44     2.966448723816    70.07978231    58.25344987
 Q    183 182 155     1.572679090878    21.09013628    95.29292515
 Q    182 155  44     7.452927504271    86.14833363   313.89697099
 Q    185 182 155     2.827020190841    37.91044880   119.75699823
 Q    186 185 182     1.530911450222    25.64014987    13.65082736
 Q     77   9   7     6.102528156861    97.06310472    62.59621660
 Q    188  77   9     2.893996962512    27.43749086   116.67552432
 Q    188  77   9     1.586244716688    51.07073054   107.66898502
 Q     85  83  29     6.813949956243   118.50336639   249.06069050
 Q    191  85  83     2.904896946033    69.13363120   314.02757780
 Q    191  85  83     1.576308006210    50.00116549   330.48996289
 Q    137 110 104     7.560345314551   154.39123746   182.13821319
 Q    194 137 110     3.031935877581    81.02570848   174.94303702
 Q    194 137 110     1.601145672284    84.41166784   197.50102372
 Q     68  26  13     3.499719740355   142.15609237   212.13981585
 Q    197  68  26     2.996393043993   157.88557219   277.50947297
 Q    197  68  26     1.625713721352   167.77409974     1.69540804
 Q    195 194 137     3.882272060699   121.96929007   270.61446404
 Q    200 195 194     2.789955210754    75.51025064   228.33749287
 Q    200 195 194     1.591077584570    57.77787158   202.99291129
 Q    163 161 139     3.755471150591    94.93451571   201.07981899
 Q    203 163 161     3.031935877581   124.67052161   339.12163769
 Q    204 203 163     1.632837109264    22.00864759   209.12233554
 Q     36  35   6     4.195787834587   168.23943341   255.43913611
 Q    206  36  35     2.945852121079    69.25835898   292.66499028
 Q    206  36  35     1.587932271387    52.43345894   271.21602375
 Q    198 197  68     4.450535738456   142.90137381   278.06768554
 Q    209 198 197     2.938812747841    63.45686385   107.77902854
 Q    210 209 198     1.605933698126    24.59492829    24.45585679
 Q    118 117 116     3.810692607871   110.30388843   143.48166847
 Q    212 118 117     2.922973260309   134.05831473   157.54167669
 Q    213 212 118     1.597461407932    25.00419824   138.21584289
 Q     80  31  29     3.370606139777    78.69617862    66.95688271
 Q    215  80  31     2.835093083065   131.60481902   118.47710141
 Q    216 215  80     1.558308090729    24.87258824   183.66881290
 Q    206  36  35     6.868914052888   163.51961763   318.76275259
 Q    218 206  36     2.989651859525    91.77278846   308.85122305
 Q    218 206  36     1.614693300655    91.25638911   285.21238284
 Q     35   6   4     5.664924922309   117.82309027   274.64394277
 Q    221  35   6     3.053764689462    95.47140508   162.65302661
 Q    222 221  35     1.613365791551    22.30773975   157.80011077
 Q     87  86  27     4.031897997379   154.14392116     8.23298772
 Q    224  87  86     2.981518364701    73.58471112   124.57610225
 Q    224  87  86     1.589281024975    56.48009759   143.12384878
 Q    167  64  62     6.152560584176   110.24396517   131.13558139
 Q    227 167  64     2.770173510863    31.82714887   305.96965673
 Q    227 167  64     1.509061980835    58.85009882   306.44251768
 Q    132 131 111     4.194766381719   116.62770384   344.87403464
 Q    230 132 131     2.995618281720    92.02761793   202.85524625
 Q    231 230 132     1.620433273066    23.39118811    34.59350622
 Q    162 161 139     5.489353550784   137.43925248   314.72054427
 Q    233 162 161     2.940756326938   150.92473601   233.24134396
 Q    233 162 161     1.558995428008   133.92646577   261.49657739
 Q    220 218 206     6.347792330261   117.88958800   254.47303713
 Q    236 220 218     2.904774010849    36.70562847   335.47204553
 Q    236 220 218     1.578119334594    59.12830223   346.52744832
 Q    117 116  95     4.370336418431   116.15400959    51.21313363
 Q    239 117 116     2.843959353470   170.13220900   108.16835212
 Q    240 239 117     1.579363417826    26.31958764   238.17128248
 Q     65  24  23     3.254830412988   124.77537037   267.87594829
 Q    242  65  24     2.863480753883   137.68800516    88.95540179
 Q    243 242  65     1.547615327665    26.63237637   185.58384297
 Q     71  22  20     4.061108956317   105.08512453    87.44885614
 Q    245  71  22     3.026867028457    96.34469635    70.16425527
 Q    245  71  22     1.570747819550   117.08782442    76.62293558
 Q    238 236 220     3.963382407938    93.43032540   161.50212158
 Q    248 238 236     3.000620908180   167.74652398   236.12982471
 Q    248 238 236     1.618669295650   166.90782808    14.36119158
 Q     76  74  40     5.368086324862   162.15372335    88.26599416
 Q    251  76  74     2.944397079810    47.97069223   329.59339377
 Q    252 251  76     1.604153776606    25.65087982   349.19958518
 Q     44  29  17     3.793128039742   105.34334824    86.10530219
 Q    254  44  29     2.902683316102   155.05662877   218.77401773
 Q    254  44  29     1.574834767879   171.50221172   303.26209066
 Q    227 167  64     4.436069208688    99.03561225    88.83695115
 Q    257 227 167     2.785087069567    77.43413630    80.42153629
 Q    258 257 227     1.545999259902    28.22157570    19.34654689
 Q    127 125  82     4.283638603211    80.15017738     7.35417843
 Q    260 127 125     3.055810449883   156.40813894   295.19976307
 Q    260 127 125     1.624944724718   144.24446206   255.44879258
 Q    189 188  77     4.222216585364   111.30478767   179.80039971
 Q    263 189 188     2.860735804381   129.74963991   247.82111686
 Q    264 263 189     1.547499950222    25.02562041   265.90275292
 Q     41   6   4     3.584805993301   139.34997459   123.08247564
 Q    266  41   6     2.949728722167   122.12254335    34.55835684
 Q    267 266  41     1.599137125804    23.12127422   173.21209075
 Q    236 220 218     5.665901929655   101.03632646   110.21052796
 Q    269 236 220     3.052244094099    71.38295888   172.76373382
 Q    269 236 220     1.625933367874    59.26544070   153.29169331
 Q    219 218 206     4.833304770307   102.71622676    98.14724176
 Q    272 219 218     3.025627996260   103.10209240    20.55900706
 Q    273 272 219     1.626592129479    22.03308631   230.30054030
 Q    192 191  85     7.488229073948    83.24108746   132.14515416
 Q    275 192 191     2.889736678573    74.10852218   331.54841967
 Q    275 192 191     1.587482432207    94.30533899   348.79851205
 Q     98  25  23     3.899068776927   100.96972808    36.65662750
 Q    278  98  25     2.863044233409   129.90998978   107.70817730
 Q    278  98  25     1.582074385493   154.55278427    96.63496500
 Q    261 260 127     4.494966949637   112.73792577    87.57322531
 Q    281 261 260     2.921262346806    65.28657642   169.05713434
 Q    282 281 261     1.601814628098    24.51703533   308.62656141
 Q    108 107  49     5.307877081861    88.82418139   273.73015422
 Q    284 108 107     2.815755352457   118.91811118    74.58433520
 Q    284 108 107     1.537661225569    93.08247992    66.19184623
 Q    230 132 131     4.454465713743    86.02851444    51.88155487
 Q    287 230 132     3.050078862911    66.42904809   202.48329482
 Q    288 287 230     1.588943943909    21.30318914    43.54055196
 Q    233 162 161     4.761622403173    57.48920820   100.05098504
 Q    290 233 162     2.989651859525    56.43320496    87.95449960
 Q    290 233 162     1.609487635968    48.05043205    58.01279438
 Q     99  98  25     4.974683858125   150.79511148    89.75428159
 Q    293  99  98     2.853173576502    57.79969853   107.63668974
 Q    293  99  98     1.556703123536    34.40546132    94.86413498
 Q    182 155  44     4.181592889437   143.96994564     3.74969363
 Q    296 182 155     2.987799849403    88.78311767    37.00025345
 Q    296 182 155     1.638513522272    99.65241264    15.13512801
 Q    205 204 203     4.213114643492   125.44262137   199.65987809
 Q    299 205 204     2.884479852620   158.61551313   358.03514255
 Q    299 205 204     1.576308006210   172.33519649   241.15929371
 Q    239 117 116     3.830927467360    76.30229897   239.14890674
 Q    302 239 117     2.749210573743    99.97958410     0.71954519
 Q    302 239 117     1.517674812168    75.69428547   343.20356481
 Q    272 219 218     4.888404108895    63.93720221   160.47175623
 Q    305 272 219     2.963919627556    74.57418228   294.27980588
 Q    305 272 219     1.637205327635    49.47362995   300.53488375
 Q     69  68  26     3.646534946666   146.68903731   208.03823290
 Q    308  69  68     2.749730101423   104.04461958   189.44052227
 Q    308  69  68     1.505389571152    85.21608076   170.19467334
 Q     79  77   9     3.733919044542    90.42425476   142.44319589
 Q    311  79  77     3.095057590779   153.98865705   214.29791358
 Q    311  79  77     1.688002563023   170.34851803   279.62518625
 Q    103 101  93     4.155206552933   136.13438996    87.69461388
 Q    314 103 101     3.105481889212    91.20991697   200.64628570
 Q    315 314 103     1.668318900222    21.47395844    10.51153401
 Q    310 308  69     5.668989426001    87.41457481   216.07008301
 Q    317 310 308     2.953418871415    91.92876228   104.59790374
 Q    317 310 308     1.606489519171   114.20951891   116.31439107
 Q    257 227 167     6.619627300131   124.58290102    11.23059960
 Q    320 257 227     2.756151152023    48.12981884   276.97058836
 Q    321 320 257     1.525185775767    27.32404861   101.16550025
 Q     66  65  24     3.784834155458   145.94919229   265.56764946
 Q    323  66  65     2.812138534138    81.75342867   172.70215051
 Q    323  66  65     1.549575429815    62.87481803   192.79491502
 Q    251  76  74     7.782919156849    89.96375984   135.16482918
 Q    326 251  76     2.890292723906    45.81769218   332.19628481
 Q    326 251  76     1.559567977672    28.72124946   359.30340183
 Q    251  76  74     6.432012625710   144.82325053   219.27833072
 Q    329 251  76     3.012676293811    41.85946831   345.72739737
 Q    330 329 251     1.631524363152    23.08438713    26.64945386
 Q    216 215  80     4.060273504562   103.01231285   214.67483433
 Q    332 216 215     2.889056922274   127.77574469   242.15485467
 Q    333 332 216     1.555096499907    24.45864249   247.21290584
 Q    201 200 195     4.329329166352   124.30104263   128.56696277
 Q    335 201 200     2.991443035684    62.74183646   107.33986322
 Q    335 201 200     1.602594723626    45.68924302   128.77313123
 Q    199 197 198     3.689324290241    88.39303168   141.22633934
 Q    338 199 197     2.774874781638   107.40250404   257.94306769
 Q    338 199 197     1.519085946655   132.31873665   247.33608275
 Q     60  59   3     7.554604185470    89.97813697   184.96434903
 Q    341  60  59     2.979960904174   159.15770309    73.90519520
 Q    342 341  60     1.631524363152    24.89084507    88.83783821
 Q    279 278  98     4.689187005922   122.45361523    74.31516233
 Q    344 279 278     2.719630405141    74.21595986   295.30309467
 Q    345 344 279     1.531960778479    29.20398502   287.50096139
 Q    118 117 116     4.293630775880   105.70651310   238.36852807
 Q    347 118 117     2.635947818240   146.66291471    27.28423237
 Q    347 118 117     1.486531175632   155.01084550   326.23238646
 Q     92  18  17     3.801403828513   149.04163508   166.21290218
 Q    350  92  18     2.821266819920   124.98627763   126.80603469
 Q    350  92  18     1.579363417826   140.82353910   157.65937019
 Q    112 110 104     4.007199802229   128.96103486   333.72748037
 Q    353 112 110     2.906064570912   115.76134307    71.99138462
 Q    354 353 112     1.593208367841    25.10941986   159.50233508
 Q    324 323  66     6.542110696234   159.06227966   110.82442358
 Q    356 324 323     2.789827210606    13.59982380   159.60885942
 Q    356 324 323     1.550727273749    14.04251790   339.76832714
 Q    287 230 132     4.872745956419   129.00356823    15.77464689
 Q    359 287 230     2.837925753349    68.11670189   165.93589285
 Q    360 359 287     1.562656120874    25.58231678   324.03530544
 Q    304 302 239     4.304927200756   118.08776049   259.63258548
 Q    362 304 302     2.920589927998   159.02137425   174.19629849
 Q    363 362 304     1.596343285440    24.11784527   257.36423492
 Q    141 140 112     4.814798205493   155.60342590    12.74846778
 Q    365 141 140     2.940331278789   109.12263610   249.70794249
 Q    365 141 140     1.602371877942   100.74796628   225.39840017
 Q    148 146  53     4.624774143655    82.33156384   228.89760124
 Q    368 148 146     2.831311780867   165.93393609   138.85404757
 Q    368 148 146     1.472168218743   159.48106936    43.32702176
 Q     53  22  20     5.028518277720   155.70552253   161.58321567
 Q    371  53  22     2.941970411842   122.24361990   200.90343952
 Q    371  53  22     1.599248777898   138.85414049   223.34738308
 Q    341  60  59     6.250910133617    57.22245495   173.27475518
 Q    374 341  60     2.864041896732    93.39402992   133.08876624
 Q    374 341  60     1.553373273470   112.07311243   151.72128564
 Q    316 315 314     3.723767562045    83.72982677   295.37733960
 Q    377 316 315     2.864602929659   100.46186262    56.29807611
 Q    377 316 315     1.564140830113   127.60167795    63.84120911
 Q     82  80  31     4.392871532049   153.82354189   337.25901131
 Q    380  82  80     2.764043444685    72.96655322    55.67396451
 Q    380  82  80     1.521904290352    56.87364893    80.57836430
 Q     64  62  61     4.560978418727   140.33954393    83.95525969
 Q    383  64  62     2.961569247148    72.74170234   201.15962224
 Q    383  64  62     1.606378370348    55.23459927   219.37962186
 Q    171 170 134     6.090109749025    99.22113550    94.24553123
 Q    386 171 170     2.967592130713   123.49290584   220.37546063
 Q    386 171 170     1.577213930426   122.90193087   248.58612451
 Q    269 236 220     3.395517635200   174.96647839    76.60923660
 Q    389 269 271     2.980500117226    77.91769160   196.98532441
 Q    389 269 271     1.607600584744    91.89324421   178.58706821
 Q    315 314 103     5.306363097666   141.86899049   200.25624598
 Q    392 315 314     3.072476193667    50.64153445   241.48069301
 Q    392 315 314     1.652727295216    31.36800903   222.91650784
 Q    360 359 287     4.784180506789   108.68143360   105.07344787
 Q    395 360 359     2.978702360794    76.72262771   189.10169361
 Q    395 360 359     1.623185650076    65.67040236   165.24105881
 Q    333 332 216     5.275044502670    89.04941419    94.97614119
 Q    398 333 332     2.980440209482    54.56871374    45.31959436
 Q    398 333 332     1.618779600553    60.30114040    74.07101470
 Q    160 159 158     4.879520248521    84.17491130   114.31683026
 Q    401 160 159     2.687267638768   153.66464765   253.26918021
 Q    402 401 160     1.496944621694    28.53829660   199.90408922
 Q    309 308  69     5.155801840062   106.06343819   111.19289314
 Q    404 309 308     3.097364323046    61.91324064   212.40522417
 Q    405 404 309     1.653915258923    22.90641825   306.20828096
 Q    116  95  42     5.148038535316    75.56517550   269.30912414
 Q    407 116  95     2.760682275603    62.61621233   195.04418879
 Q    408 407 116     1.542762045815    28.42262041    84.65622478
 Q    404 309 308     4.690671799376   133.59787605   281.93432432
 Q    410 404 309     2.803553773259    93.40315696     7.87067769
 Q    411 410 404     1.528693836314    24.37077699   255.96577815
 Q     60  59   3     4.099878327681   132.03281258   271.16465090
 Q    413  60  59     2.967652297819    93.37029422   174.39424735
 Q    414 413  60     1.565738173269    24.05180175    30.80264704
 Q    301 299 300     4.287846480230   108.80468839   143.92663237
 Q    416 301 299     2.961147186523   158.04701097    50.16986345
 Q    416 301 299     1.600587995533   172.42836170   140.03690102
 Q    196 194 137     5.905023770566    86.68715346    71.71977754
 Q    419 196 194     2.864727588721   144.20323739   163.75950171
 Q    420 419 196     1.576081443793    27.39029506   318.68366797
 Q    373 371  53     3.552886160779   104.82079466    56.73163615
 Q    422 373 371     2.874869130033   147.31045308   352.83891223
 Q    423 422 373     1.597349630903    25.97907569   150.16634851
 Q    417 416 301     4.245916478091    76.43806719   357.54984103
 Q    425 417 416     2.951362636055   143.97431131    52.21692704
 Q    426 425 417     1.611040018478    23.69750047    78.21649047
 Q    348 347 118     4.119863017796   108.47942806    29.25734909
 Q    428 348 347     2.845653998524    74.51695149    84.14447908
 Q    428 348 347     1.552108358132    65.93753000   111.84980297
 Q    146  53  22     4.196298467781   115.30734765   156.57060318
 Q    431 146  53     2.910546351426    76.27099970   296.88531763
 Q    431 146  53     1.595112445448    61.31484720   274.87745690
 Q    398 333 332     4.166749709582    78.80385491   265.20049410
 Q    434 398 333     2.973422671505    71.71165927    83.18128664
 Q    435 434 398     1.619110470173    24.00922460    56.29247689
 Q    227 167  64     4.029727440342   136.41710463   330.71662929
 Q    437 227 167     3.057562869378   139.60988402   170.03885335
 Q    438 437 227     1.670778681340    24.57963034   291.72848990
 Q    308  69  68     4.903284019736    90.01830935   346.64871026
 Q    440 308  69     2.859736987678    72.78661670   259.88096694
 Q    441 440 308     1.554981677556    23.57620024     4.67884585
 Q    341  60  59     5.645380895962    84.41164584   329.73873803
 Q    443 341  60     2.721336860664   111.33955207   178.04394562
 Q    444 443 341     1.518027718768    27.70399189   178.18204219
 Q    150 149  82     4.357734688176   143.57129598   131.85026014
 Q    446 150 149     2.891280984900    58.15807016    20.78562952
 Q    447 446 150     1.558537236836    24.47151091    67.20980123
 Q    236 220 218     4.498223050293    84.62647400   167.58061511
 Q    449 236 220     2.894922281569    71.74606530     6.29420878
 Q    449 236 220     1.622635548169    66.36885600    34.61843096
 Q     56  15   1     3.633241150752   155.16266867    25.20491725
 Q    452  56  15     2.847034074613   160.52613302   125.78866039
 Q    453 452  56     1.574948142831    25.64923999   126.43807274
 Q    434 398 333     4.538530513947   113.32179977   333.50298814
 Q    455 434 398     3.139562585768    84.51062709   325.39887483
 Q    456 455 434     1.662636854239    22.40429975   358.71292451
 Q     59   3   1     4.123155512268   121.84820724    27.51172947
 Q    458  59   3     2.820760467905   131.00960546   236.23738754
 Q    458  59   3     1.560369194256   153.42047165   213.28832303
 Q    256 254 255     3.412094028682   123.25762051   232.77691083
 Q    461 256 254     3.172827105878   140.63851515    40.08072954
 Q    462 461 256     1.703795359100    21.84419744   203.76373245
 Q    445 444 443     4.008402690612   124.84262047   128.85018136
 Q    464 445 444     2.888995118316   150.98475456    15.38112463
 Q    465 464 445     1.601814628098    26.09263211   175.29318929
 Q    121 120 119     3.736930443535   122.35077290   144.61562968
 Q    467 121 120     2.921690169110   166.65190724   290.94062624
 Q    468 467 121     1.571656948736    26.41615245   184.75463654
 Q    240 239 241     4.960306129045   133.08487441   172.44450214
 Q    470 240 239     2.854112130758    63.96937692   128.23028552
 Q    470 240 239     1.581284166692    49.71502245   155.47464620
 Q    330 329 251     4.196043158951   136.53352822   255.82368247
 Q    473 330 329     2.889551306350    89.74687054   240.84340991
 Q    474 473 330     1.570293057577    23.52584809     6.95477009
 Q    397 395 360     3.976739963580   141.19918476   291.56014654
 Q    476 397 395     3.108642568865   155.54428356   244.36064908
 Q    477 476 397     1.638186571551    21.00419896   236.56062832
 Q    417 416 301     4.915504242449    98.12260006   286.43343713
 Q    479 417 416     2.814423381207    93.12812156   123.61186622
 Q    480 479 417     1.555555704553    25.62303383     2.83032834
 Q    412 411 410     3.682493951660    99.30179288   145.46861071
 Q    482 412 411     2.849604251109   148.14720685    12.64963464
 Q    483 482 412     1.562084703105    26.21355834   206.09423968
 Q    294 293  99     4.483432501705   137.57530090   230.81394217
 Q    485 294 293     2.842075229406    95.24684704    23.18355466
 Q    485 294 293     1.555211313779    80.64467807     1.80838843
 Q    222 221  35     3.873062748790   141.78405117   334.72669721
 Q    488 222 221     2.919061127378    80.75730062   274.74542882
 Q    488 222 221     1.601368688605    77.33135999   301.05248425
 Q    172 170 134     4.437960570928   108.85021882   122.11537338
 Q    491 172 170     3.168490909623   142.08947231   323.64005392
 Q    491 172 170     1.700123495125   152.22465330   286.34279592
 Q    214 213 212     5.848938977076    88.52169221   211.45909266
 Q    494 214 213     3.040580506947    88.21988952   140.59519320
 Q    494 214 213     1.630977073759    94.48515550   117.78704632
 Q    459 458  59     3.824023208642   128.44307863     1.65993874
 Q    497 459 458     2.763655826109    71.14926910   142.05030650
 Q    498 497 459     1.543803319203    27.96979268    62.81285098
 Q    463 462 461     3.737121561545   102.12120828   225.90985524
 Q    500 463 462     2.896278881430   140.18716132    10.19644222
 Q    501 500 463     1.603263074829    27.12455978   173.01224437
 Q    400 398 333     3.577826030084   135.81938567   120.79265756
 Q    503 400 398     2.911282422169   146.14668706   341.67436512
 Q    503 400 398     1.594664631726   167.25184179    17.49830347
 Q     85  83  29     4.539317278595   120.11666397   181.14051393
 Q    506  85  83     2.881383122020    62.17355309     1.97133400
 Q    506  85  83     1.562199003380    86.45745987   357.72029525
 Q     85  83  29     4.338681159405   120.58593144   105.58394947
 Q    509  85  83     2.886831146195   102.99017206   184.51886474
 Q    509  85  83     1.560140317219    77.95353370   179.03384182
 Q    151 149  82     4.321361993493   132.42938737   295.87070940
 Q    512 151 149     2.596912780673   123.48072016   335.24955601
 Q    513 512 151     1.471804316076    30.40605563   236.78208105
 Q    234 233 162     6.297666508736   138.88561979    80.25192358
 Q    515 234 233     3.072766748889    58.21646076   217.84389104
 Q    515 234 233     1.656180823433    78.81807401   229.07217900
 Q    342 341  60     5.523304526864   108.91113033    23.75297466
 Q    518 342 341     2.910669042810    39.49524932    18.14602672
 Q    518 342 341     1.580493552795    63.61885336    23.06963106
 Q    493 491 172     4.176594023138   122.61043664   228.32923993
 Q    521 493 491     2.885098799873   164.42459087   237.84373520
 Q    521 493 491     1.586694906768   147.82796792   179.64191393
 Q    265 264 263     3.571682377221   102.51523516   138.73073521
 Q    524 265 264     2.858238108175   154.40937943   339.58256912
 Q    524 265 264     1.586469827696   168.70284086   256.40322339
 Q     83  29  17     3.454686074407    98.96310194   328.63679679
 Q    527  83  29     3.053764689462   131.43680594   257.84734205
 Q    527  83  29     1.630977073759   152.71725869   248.53455025
 Q    520 518 342     3.986426437166    89.26280611   213.48008056
 Q    530 520 518     2.887264070369   148.72744369   233.16496434
 Q    531 530 520     1.591638593574    25.32424651   185.97214114
 Q    499 498 497     3.496146565435   131.64724623   142.43300246
 Q    533 499 498     2.877352389657   154.94913674    57.18853659
 Q    534 533 499     1.595000503805    25.82568351   161.62913368
 Q    409 408 407     3.894395006368   125.23266325   238.56878873
 Q    536 409 408     3.143654703837   152.62232713    93.65977425
 Q    536 409 408     1.623405638645   162.77630211    46.08238491
 Q    267 266  41     4.184538139452   162.78968936   267.69714248
 Q    539 267 266     2.896648752944    71.35069579    63.89524431
 Q    539 267 266     1.593992675253    54.84783052    87.19629048
 Q    229 227 167     4.335099299749    99.32071005   236.76078612
 Q    542 229 227     2.569680142526   138.43510778    94.33278799
 Q    542 229 227     1.505863933720   151.76268307    41.21230510
 Q    331 330 329     3.866372281037   115.17080163   141.57771283
 Q    545 331 330     2.896772032954   121.69684800   171.89394813
 Q    545 331 330     1.589618034561   145.86733209   183.51470438
 Q    328 326 251     3.991663462494    91.68961676   353.25663722
 Q    548 328 326     2.906187451505   142.34988192   157.75651539
 Q    549 548 328     1.563455754893    23.47000038   146.88537207
 Q    139 137 110     3.337119382001    93.38973745   190.22230812
 Q    551 139 137     3.003951364092   128.89235010   174.93303391
 Q    552 551 139     1.609043823017    24.51491039   151.62668789
 Q    130 128 115     3.625418779703   111.69042562    74.74261854
 Q    554 130 128     2.887573262183   114.99535116   237.15728683
 Q    555 554 130     1.580154597173    25.12758964   148.30125347
 Q    453 452  56     4.032783603293   117.78593522   347.09801338
 Q    557 453 452     3.127025711920    74.79625421   195.84680383
 Q    557 453 452     1.675580852688    55.92758948   208.34387413
 Q    411 410 404     4.977052191446   160.86619924    14.23811979
 Q    560 411 410     2.865911579379    66.19793401   198.76978823
 Q    561 560 411     1.556932505859    25.89934441   324.65798454
 Q     35   6   4     3.721225364362    70.04343843   292.72056369
 Q    563  35   6     2.938873504144   124.38903344   129.40721601
 Q    563  35   6     1.587594903951   143.08500860   150.47753873
 Q    234 233 162     4.628594756721   133.57150964   220.37025552
 Q    566 234 233     2.960121931608    71.69848490   128.56488469
 Q    566 234 233     1.600476436864    68.56780075   154.00462906
 Q    208 206  36     3.660902405716   110.48513587   275.06436148
 Q    569 208 206     3.084424402833   143.28392677   220.33301335
 Q    569 208 206     1.623955479690   160.43633593   186.89815513
 Q    526 524 525     3.664314926177   107.94642956   118.57695041
 Q    572 526 524     2.885346341598   126.57981927   188.45538938
 Q    573 572 526     1.562998871261    25.96485561   171.24857331
 Q    504 503 400     4.153616322863   118.99489778   350.80565317
 Q    575 504 503     2.880453453637    75.09793851   191.32289131
 Q    575 504 503     1.560712446879    63.35138059   168.62352276
 Q    319 317 310     3.541157192245   118.98278040    72.17656218
 Q    578 319 317     2.887387751068   130.67118320   265.55347841
 Q    578 319 317     1.574834767879   155.41723608   257.05995607
 Q    376 374 341     3.731048785801   113.65193224   173.25489543
 Q    581 376 374     2.980080737728   142.04960680   145.37743787
 Q    581 376 374     1.609376694204   162.25765706   117.32689772
 Q    494 214 213     4.965810526613    70.44071349   217.88412039
 Q    584 494 214     2.828535613191    58.12902862    22.63604209
 Q    584 494 214     1.541140888823    60.87389394    52.50517953
 Q    294 293  99     5.088699502643   105.31996688   104.10258761
 Q    587 294 293     2.881816864630    77.92005914    87.84936354
 Q    587 294 293     1.587932271387    56.93943413   104.58624932
 Q     39  38  37     4.225598349655   177.14132224   329.98358732
 Q    590  39  38     3.010008082948    79.50931669   247.34186653
 Q    591 590  39     1.626592129479    22.54051422    83.71873147
 Q    144 143 107     5.494587932663   136.36752008   167.87577199
 Q    593 144 143     2.849228272537    71.96443288   282.87186747
 Q    594 593 144     1.576647788791    26.16988936   348.24099683
 Q    324 323  66     4.604305218886   115.59380172   222.53921599
 Q    596 324 323     2.926453100630    78.12709777   119.24022178
 Q    597 596 324     1.597014252875    25.91855625    25.96919155
 Q    534 533 499     5.225255076020   104.54849900   349.29951809
 Q    599 534 533     2.948457274265    64.60485689    25.53121839
 Q    599 534 533     1.583991847042    53.88462819     0.93489279
 Q    587 294 293     4.110664752853   130.02164681   204.14212737
 Q    602 587 294     2.965485512906   110.92957953   179.79606772
 Q    603 602 587     1.617345050027    23.88030265     4.70028351
 Q    244 243 242     4.620100214822   103.50252402   106.04169511
 Q    605 244 243     2.840001249219   141.64750297    23.70060641
 Q    605 244 243     1.547615327665   133.79450939   341.91026455
 Q    319 317 310     3.978804799974   137.55855179   155.68614724
 Q    608 319 317     2.971440369481   128.88872032   230.37707064
 Q    608 319 317     1.607378433069   147.14826496   251.86003640
 Q    525 524 265     4.873991667651   119.23563945    46.62728147
 Q    611 525 524     2.989233763987    79.27851402   203.05546271
 Q    612 611 525     1.627908852951    23.74706515    41.16225868
 Q    104  16  15     3.974224801733   111.15659471   121.96040993
 Q    614 104  16     3.031759199921   141.47692349   325.31524615
 Q    615 614 104     1.609820415385    22.88788514   225.44336372
 Q    139 137 110     4.227161500652    82.86064841   358.87545729
 Q    617 139 137     2.799474762245   147.41195513   243.85490626
 Q    618 617 139     1.525185775767    27.25494130   218.00388394
 Q    223 222 221     4.007511696850   108.87097396   191.45946750
 Q    620 223 222     2.873067424674   121.57206973   350.91183403
 Q    620 223 222     1.585231321557   147.04890761   354.94552773
 Q    561 560 411     3.960723523408    95.01745021   164.86066394
 Q    623 561 560     2.766109826392   114.80921936   311.97364109
 Q    624 623 561     1.527057744285    27.15121518    71.54002240

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final035.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   2852
Number of shells                            ...   1140
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2534
   # of shells in Aux-J                     ...    890
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.8 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    261556
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    310381
          la=0 lb=0:  69211 shell pairs
          la=1 lb=0:  75243 shell pairs
          la=1 lb=1:  20454 shell pairs
          la=2 lb=0:  38986 shell pairs
          la=2 lb=1:  22177 shell pairs
          la=2 lb=2:   5842 shell pairs
          la=3 lb=0:  15274 shell pairs
          la=3 lb=1:   8891 shell pairs
          la=3 lb=2:   4535 shell pairs
          la=3 lb=3:    943 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5537.019392246741 Eh

SHARK setup successfully completed in   8.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 366.5 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final035.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5537.0193922467 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                        ... 2.206e-06
Time for diagonalization                   ...    1.145 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.325 sec
Total time needed                          ...    2.515 sec

Time for model grid setup =    2.176 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 (   2.6 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    349.954334044
     EX              =   -303.536751166
     EC              =    -11.953238209
     EX+EC           =   -315.489989375
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.0 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                  ...   450796
Total number of batches                      ...     7224
Average number of points per batch           ...       62
Average number of grid points per atom       ...      721
Time for grid setup =    7.568 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                  ...    57278
Total number of batches                      ...     1124
Average number of points per batch           ...       50
Average number of grid points per atom       ...       92
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                  ...   124740
Total number of batches                      ...     2121
Average number of points per batch           ...       58
Average number of grid points per atom       ...      200
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                  ...   266483
Total number of batches                      ...     4339
Average number of points per batch           ...       61
Average number of grid points per atom       ...      426
UseSFitting                                  ... on

Time for X-Grid setup             =   13.869 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.208 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2766.4116136732   0.000000000000 2.64778576  0.00197248  0.3994909 0.7000
  1  -2768.0175037705  -1.605890097317 1.96340324  0.00144910  0.1554122 0.7000
                               ***Turning on DIIS***
  2  -2768.5265977472  -0.509093976691 0.98107568  0.00096217  0.0337973 0.0000
  3  -2769.4497682856  -0.923170538353 1.86090805  0.00130475  0.0925099 0.0000
  4  -2769.6224848307  -0.172716545101 0.46408017  0.00032554  0.0152095 0.0000
  5  -2769.6281072609  -0.005622430227 0.17092238  0.00011456  0.0047138 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  -2769.62846589  -0.0003586335  0.000178  0.000178  0.032615  0.000023
               *** Restarting incremental Fock matrix formation ***
  7  -2769.62858478  -0.0001188815  0.000090  0.000307  0.011082  0.000043
  8  -2769.62858812  -0.0000033487  0.000085  0.000084  0.007821  0.000011
  9  -2769.62859332  -0.0000051998  0.000017  0.000051  0.010381  0.000012
 10  -2769.62859356  -0.0000002402  0.000015  0.000011  0.004877  0.000003
 11  -2769.62859370  -0.0000001353  0.000004  0.000016  0.006632  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.693913461 Eh
New exchange energy                            =    -61.693766832 Eh
Exchange energy change after final integration =      0.000146629 Eh
Total energy after final integration           =  -2769.628447044 Eh
Final COS-X integration done in                =    90.754 sec

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

Total Energy       :        -2769.62844704 Eh          -75365.42155 eV

Components:
Nuclear Repulsion  :         5537.01939225 Eh          150669.95758 eV
Electronic Energy  :        -8306.64783929 Eh         -226035.37912 eV
One Electron Energy:       -14961.60602054 Eh         -407125.99770 eV
Two Electron Energy:         6654.95818125 Eh          181090.61858 eV
Max COSX asymmetry :            0.00001342 Eh               0.00037 eV

Virial components:
Potential Energy   :        -5357.18329067 Eh         -145776.36847 eV
Kinetic Energy     :         2587.55484363 Eh           70410.94692 eV
Virial Ratio       :            2.07036512


DFT components:
N(Alpha)           :      175.000157093569 electrons
N(Beta)            :      175.000157093569 electrons
N(Total)           :      350.000314187138 electrons
E(X)               :     -245.733309921550 Eh       
E(C)               :      -14.183454353365 Eh       
E(XC)              :     -259.916764274915 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    2.6845e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.6613e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5529e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6220e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9698e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final035.orca.gbw) ****
             **** DENSITY final035.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final035.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final035.orca.gbw) ****
             **** DENSITY final035.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.193654      -522.2859 
   1   2.0000     -19.186150      -522.0817 
   2   2.0000     -19.177793      -521.8543 
   3   2.0000     -19.175265      -521.7855 
   4   2.0000     -19.174369      -521.7611 
   5   2.0000     -19.160885      -521.3942 
   6   2.0000     -19.158709      -521.3350 
   7   2.0000     -19.155235      -521.2405 
   8   2.0000     -19.154700      -521.2259 
   9   2.0000     -19.147950      -521.0422 
  10   2.0000     -19.147572      -521.0319 
  11   2.0000     -19.147514      -521.0304 
  12   2.0000     -19.146699      -521.0082 
  13   2.0000     -19.146357      -520.9989 
  14   2.0000     -19.144584      -520.9506 
  15   2.0000     -19.143791      -520.9290 
  16   2.0000     -19.141187      -520.8582 
  17   2.0000     -19.140817      -520.8481 
  18   2.0000     -19.136536      -520.7316 
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 1345   0.0000       2.523083        68.6566 
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 1347   0.0000       2.529705        68.8368 
 1348   0.0000       2.530822        68.8672 
 1349   0.0000       2.537131        69.0389 
 1350   0.0000       2.540699        69.1359 
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 1353   0.0000       2.548697        69.3536 
 1354   0.0000       2.551817        69.4385 
 1355   0.0000       2.553348        69.4801 
 1356   0.0000       2.560531        69.6756 
 1357   0.0000       2.564426        69.7816 
 1358   0.0000       2.567662        69.8696 
 1359   0.0000       2.572713        70.0071 
 1360   0.0000       2.574291        70.0500 
 1361   0.0000       2.578478        70.1640 
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 1364   0.0000       2.587740        70.4160 
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 1367   0.0000       2.599240        70.7289 
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 1370   0.0000       2.615322        71.1665 
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 1373   0.0000       2.621688        71.3398 
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 1376   0.0000       2.628951        71.5374 
 1377   0.0000       2.633159        71.6519 
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 1379   0.0000       2.642516        71.9065 
 1380   0.0000       2.648687        72.0744 
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 1383   0.0000       2.656901        72.2980 
 1384   0.0000       2.664645        72.5087 
 1385   0.0000       2.666654        72.5633 
 1386   0.0000       2.670834        72.6771 
 1387   0.0000       2.672119        72.7121 
 1388   0.0000       2.677571        72.8604 
 1389   0.0000       2.679838        72.9221 
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 1395   0.0000       2.710291        73.7508 
 1396   0.0000       2.718164        73.9650 
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 1400   0.0000       2.746886        74.7466 
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 1406   0.0000       2.783830        75.7519 
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 1408   0.0000       2.794872        76.0523 
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 1420   0.0000       2.900756        78.9336 
 1421   0.0000       2.903271        79.0020 
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 1424   0.0000       2.940152        80.0056 
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 1426   0.0000       2.983512        81.1855 
 1427   0.0000       3.000754        81.6547 
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 1438   0.0000       3.179393        86.5157 
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 1444   0.0000       3.223680        87.7208 
 1445   0.0000       3.224888        87.7537 
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 1447   0.0000       3.241900        88.2166 
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 1469   0.0000       3.338351        90.8411 
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 1782   0.0000       4.155032       113.0642 
 1783   0.0000       4.156495       113.1040 
 1784   0.0000       4.158218       113.1509 
 1785   0.0000       4.161164       113.2310 
 1786   0.0000       4.161930       113.2519 
 1787   0.0000       4.165372       113.3455 
 1788   0.0000       4.168788       113.4385 
 1789   0.0000       4.172805       113.5478 
 1790   0.0000       4.173853       113.5763 
 1791   0.0000       4.177359       113.6717 
 1792   0.0000       4.180926       113.7688 
 1793   0.0000       4.183171       113.8299 
 1794   0.0000       4.185031       113.8805 
 1795   0.0000       4.187783       113.9554 
 1796   0.0000       4.191984       114.0697 
 1797   0.0000       4.195283       114.1595 
 1798   0.0000       4.198570       114.2489 
 1799   0.0000       4.200809       114.3098 
 1800   0.0000       4.203808       114.3914 
 1801   0.0000       4.204387       114.4072 
 1802   0.0000       4.209195       114.5380 
 1803   0.0000       4.210356       114.5696 
 1804   0.0000       4.211817       114.6094 
 1805   0.0000       4.214577       114.6845 
 1806   0.0000       4.220056       114.8335 
 1807   0.0000       4.220519       114.8462 
 1808   0.0000       4.222873       114.9102 
 1809   0.0000       4.225180       114.9730 
 1810   0.0000       4.227792       115.0441 
 1811   0.0000       4.230084       115.1064 
 1812   0.0000       4.230867       115.1278 
 1813   0.0000       4.231617       115.1482 
 1814   0.0000       4.235408       115.2513 
 1815   0.0000       4.238216       115.3277 
 1816   0.0000       4.242701       115.4498 
 1817   0.0000       4.245492       115.5257 
 1818   0.0000       4.246715       115.5590 
 1819   0.0000       4.250473       115.6612 
 1820   0.0000       4.250756       115.6689 
 1821   0.0000       4.255504       115.7982 
 1822   0.0000       4.256072       115.8136 
 1823   0.0000       4.259004       115.8934 
 1824   0.0000       4.262955       116.0009 
 1825   0.0000       4.264951       116.0552 
 1826   0.0000       4.269243       116.1720 
 1827   0.0000       4.271802       116.2416 
 1828   0.0000       4.274046       116.3027 
 1829   0.0000       4.277078       116.3852 
 1830   0.0000       4.279370       116.4476 
 1831   0.0000       4.284762       116.5943 
 1832   0.0000       4.288273       116.6898 
 1833   0.0000       4.290796       116.7585 
 1834   0.0000       4.292311       116.7997 
 1835   0.0000       4.293692       116.8373 
 1836   0.0000       4.297361       116.9372 
 1837   0.0000       4.299482       116.9949 
 1838   0.0000       4.302998       117.0905 
 1839   0.0000       4.305156       117.1493 
 1840   0.0000       4.308438       117.2385 
 1841   0.0000       4.314568       117.4054 
 1842   0.0000       4.319521       117.5401 
 1843   0.0000       4.323585       117.6507 
 1844   0.0000       4.330642       117.8428 
 1845   0.0000       4.333240       117.9135 
 1846   0.0000       4.338241       118.0495 
 1847   0.0000       4.338737       118.0630 
 1848   0.0000       4.340925       118.1226 
 1849   0.0000       4.346287       118.2685 
 1850   0.0000       4.350782       118.3908 
 1851   0.0000       4.355107       118.5085 
 1852   0.0000       4.357569       118.5755 
 1853   0.0000       4.364270       118.7578 
 1854   0.0000       4.368447       118.8715 
 1855   0.0000       4.369231       118.8928 
 1856   0.0000       4.371740       118.9611 
 1857   0.0000       4.377271       119.1116 
 1858   0.0000       4.381633       119.2303 
 1859   0.0000       4.383163       119.2719 
 1860   0.0000       4.384709       119.3140 
 1861   0.0000       4.391396       119.4960 
 1862   0.0000       4.396084       119.6235 
 1863   0.0000       4.396672       119.6395 
 1864   0.0000       4.399570       119.7184 
 1865   0.0000       4.403798       119.8334 
 1866   0.0000       4.412240       120.0632 
 1867   0.0000       4.414350       120.1206 
 1868   0.0000       4.416577       120.1812 
 1869   0.0000       4.419098       120.2498 
 1870   0.0000       4.422527       120.3431 
 1871   0.0000       4.428135       120.4957 
 1872   0.0000       4.430016       120.5469 
 1873   0.0000       4.433878       120.6520 
 1874   0.0000       4.438450       120.7764 
 1875   0.0000       4.440310       120.8270 
 1876   0.0000       4.449802       121.0853 
 1877   0.0000       4.456462       121.2665 
 1878   0.0000       4.459918       121.3605 
 1879   0.0000       4.468986       121.6073 
 1880   0.0000       4.471480       121.6752 
 1881   0.0000       4.477060       121.8270 
 1882   0.0000       4.488154       122.1289 
 1883   0.0000       4.492137       122.2373 
 1884   0.0000       4.495831       122.3378 
 1885   0.0000       4.501674       122.4968 
 1886   0.0000       4.504116       122.5632 
 1887   0.0000       4.519772       122.9892 
 1888   0.0000       4.522969       123.0762 
 1889   0.0000       4.525159       123.1358 
 1890   0.0000       4.533711       123.3686 
 1891   0.0000       4.538143       123.4891 
 1892   0.0000       4.542145       123.5980 
 1893   0.0000       4.547419       123.7416 
 1894   0.0000       4.553819       123.9157 
 1895   0.0000       4.555794       123.9695 
 1896   0.0000       4.563413       124.1768 
 1897   0.0000       4.574992       124.4918 
 1898   0.0000       4.578915       124.5986 
 1899   0.0000       4.582669       124.7008 
 1900   0.0000       4.589349       124.8825 
 1901   0.0000       4.593096       124.9845 
 1902   0.0000       4.599775       125.1662 
 1903   0.0000       4.604172       125.2859 
 1904   0.0000       4.609915       125.4422 
 1905   0.0000       4.614624       125.5703 
 1906   0.0000       4.620353       125.7262 
 1907   0.0000       4.621210       125.7495 
 1908   0.0000       4.626165       125.8843 
 1909   0.0000       4.629673       125.9798 
 1910   0.0000       4.633023       126.0710 
 1911   0.0000       4.635259       126.1318 
 1912   0.0000       4.642561       126.3305 
 1913   0.0000       4.644620       126.3865 
 1914   0.0000       4.652055       126.5888 
 1915   0.0000       4.654105       126.6446 
 1916   0.0000       4.656075       126.6982 
 1917   0.0000       4.659557       126.7930 
 1918   0.0000       4.665773       126.9621 
 1919   0.0000       4.667659       127.0135 
 1920   0.0000       4.674185       127.1910 
 1921   0.0000       4.677165       127.2721 
 1922   0.0000       4.679023       127.3227 
 1923   0.0000       4.681136       127.3802 
 1924   0.0000       4.682993       127.4307 
 1925   0.0000       4.684974       127.4846 
 1926   0.0000       4.694269       127.7375 
 1927   0.0000       4.698113       127.8421 
 1928   0.0000       4.700391       127.9042 
 1929   0.0000       4.701118       127.9239 
 1930   0.0000       4.707318       128.0926 
 1931   0.0000       4.710103       128.1684 
 1932   0.0000       4.714112       128.2775 
 1933   0.0000       4.716810       128.3509 
 1934   0.0000       4.720583       128.4536 
 1935   0.0000       4.721713       128.4843 
 1936   0.0000       4.724245       128.5533 
 1937   0.0000       4.725842       128.5967 
 1938   0.0000       4.729214       128.6884 
 1939   0.0000       4.731040       128.7382 
 1940   0.0000       4.732492       128.7777 
 1941   0.0000       4.742159       129.0407 
 1942   0.0000       4.746380       129.1556 
 1943   0.0000       4.747940       129.1980 
 1944   0.0000       4.750261       129.2612 
 1945   0.0000       4.752883       129.3325 
 1946   0.0000       4.756263       129.4245 
 1947   0.0000       4.757566       129.4600 
 1948   0.0000       4.762863       129.6041 
 1949   0.0000       4.763504       129.6215 
 1950   0.0000       4.766497       129.7030 
 1951   0.0000       4.768483       129.7570 
 1952   0.0000       4.772255       129.8597 
 1953   0.0000       4.775230       129.9406 
 1954   0.0000       4.776933       129.9869 
 1955   0.0000       4.778910       130.0407 
 1956   0.0000       4.781931       130.1230 
 1957   0.0000       4.783620       130.1689 
 1958   0.0000       4.785384       130.2169 
 1959   0.0000       4.786406       130.2447 
 1960   0.0000       4.788911       130.3129 
 1961   0.0000       4.792628       130.4140 
 1962   0.0000       4.796373       130.5159 
 1963   0.0000       4.798125       130.5636 
 1964   0.0000       4.802493       130.6825 
 1965   0.0000       4.803816       130.7185 
 1966   0.0000       4.805338       130.7599 
 1967   0.0000       4.808895       130.8567 
 1968   0.0000       4.810487       130.9000 
 1969   0.0000       4.811273       130.9214 
 1970   0.0000       4.813648       130.9860 
 1971   0.0000       4.815959       131.0489 
 1972   0.0000       4.818840       131.1273 
 1973   0.0000       4.820945       131.1846 
 1974   0.0000       4.824019       131.2682 
 1975   0.0000       4.826222       131.3282 
 1976   0.0000       4.827185       131.3544 
 1977   0.0000       4.832162       131.4898 
 1978   0.0000       4.834696       131.5588 
 1979   0.0000       4.836782       131.6155 
 1980   0.0000       4.843494       131.7982 
 1981   0.0000       4.846479       131.8794 
 1982   0.0000       4.847952       131.9195 
 1983   0.0000       4.850824       131.9976 
 1984   0.0000       4.854707       132.1033 
 1985   0.0000       4.857267       132.1730 
 1986   0.0000       4.859065       132.2219 
 1987   0.0000       4.861738       132.2946 
 1988   0.0000       4.865746       132.4037 
 1989   0.0000       4.868680       132.4835 
 1990   0.0000       4.869842       132.5151 
 1991   0.0000       4.879150       132.7684 
 1992   0.0000       4.881226       132.8249 
 1993   0.0000       4.882249       132.8528 
 1994   0.0000       4.883387       132.8837 
 1995   0.0000       4.883702       132.8923 
 1996   0.0000       4.887200       132.9875 
 1997   0.0000       4.892714       133.1375 
 1998   0.0000       4.898176       133.2862 
 1999   0.0000       4.903712       133.4368 
 2000   0.0000       4.908600       133.5698 
 2001   0.0000       4.911325       133.6439 
 2002   0.0000       4.914629       133.7339 
 2003   0.0000       4.915654       133.7617 
 2004   0.0000       4.921796       133.9289 
 2005   0.0000       4.924869       134.0125 
 2006   0.0000       4.929040       134.1260 
 2007   0.0000       4.933000       134.2338 
 2008   0.0000       4.935876       134.3120 
 2009   0.0000       4.939489       134.4103 
 2010   0.0000       4.942516       134.4927 
 2011   0.0000       4.946112       134.5905 
 2012   0.0000       4.948940       134.6675 
 2013   0.0000       4.950663       134.7144 
 2014   0.0000       4.953361       134.7878 
 2015   0.0000       4.954542       134.8199 
 2016   0.0000       4.959338       134.9504 
 2017   0.0000       4.962277       135.0304 
 2018   0.0000       4.965258       135.1115 
 2019   0.0000       4.969575       135.2290 
 2020   0.0000       4.974402       135.3603 
 2021   0.0000       4.977888       135.4552 
 2022   0.0000       4.981655       135.5577 
 2023   0.0000       4.982369       135.5772 
 2024   0.0000       4.986960       135.7021 
 2025   0.0000       4.990141       135.7886 
 2026   0.0000       4.994580       135.9094 
 2027   0.0000       4.997836       135.9980 
 2028   0.0000       5.005127       136.1964 
 2029   0.0000       5.007407       136.2585 
 2030   0.0000       5.012518       136.3975 
 2031   0.0000       5.016913       136.5172 
 2032   0.0000       5.018294       136.5547 
 2033   0.0000       5.024558       136.7252 
 2034   0.0000       5.027560       136.8069 
 2035   0.0000       5.030308       136.8816 
 2036   0.0000       5.039393       137.1289 
 2037   0.0000       5.040377       137.1556 
 2038   0.0000       5.045171       137.2861 
 2039   0.0000       5.051361       137.4545 
 2040   0.0000       5.058502       137.6488 
 2041   0.0000       5.063321       137.7800 
 2042   0.0000       5.067816       137.9023 
 2043   0.0000       5.072965       138.0424 
 2044   0.0000       5.077402       138.1631 
 2045   0.0000       5.080347       138.2433 
 2046   0.0000       5.082133       138.2919 
 2047   0.0000       5.085243       138.3765 
 2048   0.0000       5.085776       138.3910 
 2049   0.0000       5.088606       138.4680 
 2050   0.0000       5.097795       138.7181 
 2051   0.0000       5.102304       138.8408 
 2052   0.0000       5.108108       138.9987 
 2053   0.0000       5.109123       139.0263 
 2054   0.0000       5.112137       139.1083 
 2055   0.0000       5.121417       139.3608 
 2056   0.0000       5.124257       139.4381 
 2057   0.0000       5.128377       139.5502 
 2058   0.0000       5.133033       139.6769 
 2059   0.0000       5.138893       139.8364 
 2060   0.0000       5.142093       139.9235 
 2061   0.0000       5.144354       139.9850 
 2062   0.0000       5.149686       140.1301 
 2063   0.0000       5.151744       140.1861 
 2064   0.0000       5.155791       140.2962 
 2065   0.0000       5.162649       140.4828 
 2066   0.0000       5.169529       140.6700 
 2067   0.0000       5.174750       140.8121 
 2068   0.0000       5.177333       140.8824 
 2069   0.0000       5.179179       140.9326 
 2070   0.0000       5.184738       141.0839 
 2071   0.0000       5.187607       141.1620 
 2072   0.0000       5.188586       141.1886 
 2073   0.0000       5.195446       141.3753 
 2074   0.0000       5.199645       141.4895 
 2075   0.0000       5.206446       141.6746 
 2076   0.0000       5.208500       141.7305 
 2077   0.0000       5.209857       141.7674 
 2078   0.0000       5.211917       141.8235 
 2079   0.0000       5.220996       142.0705 
 2080   0.0000       5.226889       142.2309 
 2081   0.0000       5.228967       142.2874 
 2082   0.0000       5.231181       142.3477 
 2083   0.0000       5.241739       142.6350 
 2084   0.0000       5.244395       142.7072 
 2085   0.0000       5.246336       142.7601 
 2086   0.0000       5.255851       143.0190 
 2087   0.0000       5.257603       143.0666 
 2088   0.0000       5.259292       143.1126 
 2089   0.0000       5.266000       143.2951 
 2090   0.0000       5.267631       143.3395 
 2091   0.0000       5.269505       143.3905 
 2092   0.0000       5.282724       143.7502 
 2093   0.0000       5.288011       143.8941 
 2094   0.0000       5.292861       144.0261 
 2095   0.0000       5.295657       144.1022 
 2096   0.0000       5.298830       144.1885 
 2097   0.0000       5.303531       144.3164 
 2098   0.0000       5.308510       144.4519 
 2099   0.0000       5.311223       144.5257 
 2100   0.0000       5.325832       144.9233 
 2101   0.0000       5.329461       145.0220 
 2102   0.0000       5.337993       145.2542 
 2103   0.0000       5.342085       145.3655 
 2104   0.0000       5.349607       145.5702 
 2105   0.0000       5.369400       146.1088 
 2106   0.0000       5.380378       146.4075 
 2107   0.0000       5.384672       146.5244 
 2108   0.0000       5.387667       146.6059 
 2109   0.0000       5.389829       146.6647 
 2110   0.0000       5.393289       146.7588 
 2111   0.0000       5.397416       146.8712 
 2112   0.0000       5.402325       147.0047 
 2113   0.0000       5.408006       147.1593 
 2114   0.0000       5.417392       147.4147 
 2115   0.0000       5.430600       147.7741 
 2116   0.0000       5.455835       148.4608 
 2117   0.0000       5.457895       148.5169 
 2118   0.0000       5.483935       149.2254 
 2119   0.0000       5.489550       149.3782 
 2120   0.0000       5.490693       149.4094 
 2121   0.0000       5.499357       149.6451 
 2122   0.0000       5.504787       149.7929 
 2123   0.0000       5.529755       150.4723 
 2124   0.0000       5.534515       150.6018 
 2125   0.0000       5.546236       150.9208 
 2126   0.0000       5.556731       151.2063 
 2127   0.0000       5.568704       151.5322 
 2128   0.0000       5.575794       151.7251 
 2129   0.0000       5.581552       151.8817 
 2130   0.0000       5.594365       152.2304 
 2131   0.0000       5.601047       152.4122 
 2132   0.0000       5.610801       152.6777 
 2133   0.0000       5.618265       152.8808 
 2134   0.0000       5.623116       153.0128 
 2135   0.0000       5.634585       153.3249 
 2136   0.0000       5.645679       153.6267 
 2137   0.0000       5.654985       153.8800 
 2138   0.0000       5.673119       154.3734 
 2139   0.0000       5.676877       154.4757 
 2140   0.0000       5.697234       155.0296 
 2141   0.0000       5.707847       155.3184 
 2142   0.0000       5.712744       155.4517 
 2143   0.0000       5.721688       155.6950 
 2144   0.0000       5.725901       155.8097 
 2145   0.0000       5.729760       155.9147 
 2146   0.0000       5.745339       156.3386 
 2147   0.0000       5.749689       156.4570 
 2148   0.0000       5.757283       156.6636 
 2149   0.0000       5.768781       156.9765 
 2150   0.0000       5.780882       157.3058 
 2151   0.0000       5.781583       157.3249 
 2152   0.0000       5.790036       157.5549 
 2153   0.0000       5.792492       157.6217 
 2154   0.0000       5.803928       157.9329 
 2155   0.0000       5.809967       158.0972 
 2156   0.0000       5.813624       158.1968 
 2157   0.0000       5.824219       158.4851 
 2158   0.0000       5.842759       158.9896 
 2159   0.0000       5.848511       159.1461 
 2160   0.0000       5.856776       159.3710 
 2161   0.0000       5.870575       159.7465 
 2162   0.0000       5.881042       160.0313 
 2163   0.0000       5.888907       160.2453 
 2164   0.0000       5.892236       160.3359 
 2165   0.0000       5.898756       160.5133 
 2166   0.0000       5.909306       160.8004 
 2167   0.0000       5.916236       160.9890 
 2168   0.0000       5.941339       161.6721 
 2169   0.0000       5.950503       161.9214 
 2170   0.0000       5.956877       162.0949 
 2171   0.0000       5.962375       162.2445 
 2172   0.0000       5.966436       162.3550 
 2173   0.0000       5.972647       162.5240 
 2174   0.0000       5.979321       162.7056 
 2175   0.0000       5.984554       162.8480 
 2176   0.0000       5.988466       162.9544 
 2177   0.0000       5.990798       163.0179 
 2178   0.0000       5.995936       163.1577 
 2179   0.0000       6.000092       163.2708 
 2180   0.0000       6.004674       163.3955 
 2181   0.0000       6.007896       163.4832 
 2182   0.0000       6.014083       163.6515 
 2183   0.0000       6.016256       163.7106 
 2184   0.0000       6.020840       163.8354 
 2185   0.0000       6.024431       163.9331 
 2186   0.0000       6.029321       164.0662 
 2187   0.0000       6.031461       164.1244 
 2188   0.0000       6.034921       164.2186 
 2189   0.0000       6.037443       164.2872 
 2190   0.0000       6.040605       164.3732 
 2191   0.0000       6.046809       164.5420 
 2192   0.0000       6.048013       164.5748 
 2193   0.0000       6.049043       164.6028 
 2194   0.0000       6.051674       164.6744 
 2195   0.0000       6.053323       164.7193 
 2196   0.0000       6.058610       164.8632 
 2197   0.0000       6.063645       165.0002 
 2198   0.0000       6.064048       165.0111 
 2199   0.0000       6.067440       165.1034 
 2200   0.0000       6.075077       165.3113 
 2201   0.0000       6.080895       165.4696 
 2202   0.0000       6.081691       165.4912 
 2203   0.0000       6.083750       165.5473 
 2204   0.0000       6.087415       165.6470 
 2205   0.0000       6.093128       165.8024 
 2206   0.0000       6.095439       165.8653 
 2207   0.0000       6.098478       165.9480 
 2208   0.0000       6.102146       166.0478 
 2209   0.0000       6.104081       166.1005 
 2210   0.0000       6.105893       166.1498 
 2211   0.0000       6.113286       166.3510 
 2212   0.0000       6.125013       166.6701 
 2213   0.0000       6.128001       166.7514 
 2214   0.0000       6.129592       166.7947 
 2215   0.0000       6.136598       166.9853 
 2216   0.0000       6.141032       167.1060 
 2217   0.0000       6.143151       167.1636 
 2218   0.0000       6.146267       167.2484 
 2219   0.0000       6.151023       167.3778 
 2220   0.0000       6.160247       167.6288 
 2221   0.0000       6.161859       167.6727 
 2222   0.0000       6.164396       167.7417 
 2223   0.0000       6.173973       168.0023 
 2224   0.0000       6.175076       168.0324 
 2225   0.0000       6.181703       168.2127 
 2226   0.0000       6.183987       168.2749 
 2227   0.0000       6.194378       168.5576 
 2228   0.0000       6.200808       168.7326 
 2229   0.0000       6.209069       168.9574 
 2230   0.0000       6.212401       169.0480 
 2231   0.0000       6.225469       169.4036 
 2232   0.0000       6.229621       169.5166 
 2233   0.0000       6.234206       169.6414 
 2234   0.0000       6.241312       169.8347 
 2235   0.0000       6.244763       169.9286 
 2236   0.0000       6.255095       170.2098 
 2237   0.0000       6.262819       170.4200 
 2238   0.0000       6.268391       170.5716 
 2239   0.0000       6.279719       170.8798 
 2240   0.0000       6.286233       171.0571 
 2241   0.0000       6.290006       171.1598 
 2242   0.0000       6.294896       171.2928 
 2243   0.0000       6.304473       171.5534 
 2244   0.0000       6.306183       171.6000 
 2245   0.0000       6.312123       171.7616 
 2246   0.0000       6.314889       171.8369 
 2247   0.0000       6.321483       172.0163 
 2248   0.0000       6.323242       172.0642 
 2249   0.0000       6.324778       172.1060 
 2250   0.0000       6.336333       172.4204 
 2251   0.0000       6.351085       172.8218 
 2252   0.0000       6.356886       172.9797 
 2253   0.0000       6.366800       173.2494 
 2254   0.0000       6.370979       173.3632 
 2255   0.0000       6.384083       173.7197 
 2256   0.0000       6.388898       173.8508 
 2257   0.0000       6.394517       174.0036 
 2258   0.0000       6.399067       174.1275 
 2259   0.0000       6.403989       174.2614 
 2260   0.0000       6.412494       174.4928 
 2261   0.0000       6.424210       174.8116 
 2262   0.0000       6.426092       174.8629 
 2263   0.0000       6.428586       174.9307 
 2264   0.0000       6.432511       175.0375 
 2265   0.0000       6.436131       175.1360 
 2266   0.0000       6.440395       175.2521 
 2267   0.0000       6.446021       175.4051 
 2268   0.0000       6.477766       176.2690 
 2269   0.0000       6.482951       176.4101 
 2270   0.0000       6.490314       176.6104 
 2271   0.0000       6.497189       176.7975 
 2272   0.0000       6.506127       177.0407 
 2273   0.0000       6.508512       177.1056 
 2274   0.0000       6.512767       177.2214 
 2275   0.0000       6.515248       177.2889 
 2276   0.0000       6.532528       177.7591 
 2277   0.0000       6.537396       177.8916 
 2278   0.0000       6.538544       177.9228 
 2279   0.0000       6.540859       177.9858 
 2280   0.0000       6.545840       178.1214 
 2281   0.0000       6.547347       178.1624 
 2282   0.0000       6.552305       178.2973 
 2283   0.0000       6.554679       178.3619 
 2284   0.0000       6.559136       178.4832 
 2285   0.0000       6.563968       178.6147 
 2286   0.0000       6.567863       178.7206 
 2287   0.0000       6.569939       178.7771 
 2288   0.0000       6.570565       178.7942 
 2289   0.0000       6.572272       178.8406 
 2290   0.0000       6.574780       178.9089 
 2291   0.0000       6.576175       178.9468 
 2292   0.0000       6.577891       178.9935 
 2293   0.0000       6.580218       179.0568 
 2294   0.0000       6.582861       179.1288 
 2295   0.0000       6.583983       179.1593 
 2296   0.0000       6.588059       179.2702 
 2297   0.0000       6.588546       179.2835 
 2298   0.0000       6.593652       179.4224 
 2299   0.0000       6.595778       179.4802 
 2300   0.0000       6.598099       179.5434 
 2301   0.0000       6.600105       179.5980 
 2302   0.0000       6.600419       179.6065 
 2303   0.0000       6.602595       179.6657 
 2304   0.0000       6.605938       179.7567 
 2305   0.0000       6.609477       179.8530 
 2306   0.0000       6.614174       179.9808 
 2307   0.0000       6.616563       180.0458 
 2308   0.0000       6.618886       180.1090 
 2309   0.0000       6.620152       180.1435 
 2310   0.0000       6.622548       180.2087 
 2311   0.0000       6.625796       180.2971 
 2312   0.0000       6.626293       180.3106 
 2313   0.0000       6.628407       180.3681 
 2314   0.0000       6.629245       180.3909 
 2315   0.0000       6.631787       180.4601 
 2316   0.0000       6.634983       180.5471 
 2317   0.0000       6.640036       180.6846 
 2318   0.0000       6.642396       180.7488 
 2319   0.0000       6.643197       180.7706 
 2320   0.0000       6.647230       180.8803 
 2321   0.0000       6.649199       180.9339 
 2322   0.0000       6.652904       181.0347 
 2323   0.0000       6.654742       181.0847 
 2324   0.0000       6.655846       181.1148 
 2325   0.0000       6.658393       181.1841 
 2326   0.0000       6.660143       181.2317 
 2327   0.0000       6.662561       181.2975 
 2328   0.0000       6.665772       181.3849 
 2329   0.0000       6.669291       181.4806 
 2330   0.0000       6.670318       181.5086 
 2331   0.0000       6.671883       181.5512 
 2332   0.0000       6.673340       181.5908 
 2333   0.0000       6.674628       181.6259 
 2334   0.0000       6.675048       181.6373 
 2335   0.0000       6.675819       181.6583 
 2336   0.0000       6.678300       181.7258 
 2337   0.0000       6.679003       181.7449 
 2338   0.0000       6.679889       181.7690 
 2339   0.0000       6.682912       181.8513 
 2340   0.0000       6.684692       181.8997 
 2341   0.0000       6.686559       181.9505 
 2342   0.0000       6.688396       182.0005 
 2343   0.0000       6.689897       182.0414 
 2344   0.0000       6.692796       182.1202 
 2345   0.0000       6.696473       182.2203 
 2346   0.0000       6.697152       182.2388 
 2347   0.0000       6.698474       182.2747 
 2348   0.0000       6.699523       182.3033 
 2349   0.0000       6.702871       182.3944 
 2350   0.0000       6.704622       182.4420 
 2351   0.0000       6.705733       182.4723 
 2352   0.0000       6.706694       182.4984 
 2353   0.0000       6.712217       182.6487 
 2354   0.0000       6.716551       182.7666 
 2355   0.0000       6.719031       182.8341 
 2356   0.0000       6.720160       182.8648 
 2357   0.0000       6.721991       182.9147 
 2358   0.0000       6.722513       182.9289 
 2359   0.0000       6.724083       182.9716 
 2360   0.0000       6.727027       183.0517 
 2361   0.0000       6.728093       183.0807 
 2362   0.0000       6.729866       183.1290 
 2363   0.0000       6.731718       183.1794 
 2364   0.0000       6.733377       183.2245 
 2365   0.0000       6.735895       183.2930 
 2366   0.0000       6.739090       183.3800 
 2367   0.0000       6.739655       183.3953 
 2368   0.0000       6.743810       183.5084 
 2369   0.0000       6.747029       183.5960 
 2370   0.0000       6.750182       183.6818 
 2371   0.0000       6.751573       183.7196 
 2372   0.0000       6.754216       183.7916 
 2373   0.0000       6.757071       183.8692 
 2374   0.0000       6.758857       183.9178 
 2375   0.0000       6.760139       183.9527 
 2376   0.0000       6.762572       184.0189 
 2377   0.0000       6.763611       184.0472 
 2378   0.0000       6.765456       184.0974 
 2379   0.0000       6.768696       184.1856 
 2380   0.0000       6.769505       184.2076 
 2381   0.0000       6.770758       184.2417 
 2382   0.0000       6.773230       184.3090 
 2383   0.0000       6.776783       184.4056 
 2384   0.0000       6.779474       184.4789 
 2385   0.0000       6.782550       184.5626 
 2386   0.0000       6.783188       184.5799 
 2387   0.0000       6.783767       184.5957 
 2388   0.0000       6.786613       184.6731 
 2389   0.0000       6.787172       184.6883 
 2390   0.0000       6.788505       184.7246 
 2391   0.0000       6.791108       184.7954 
 2392   0.0000       6.793410       184.8581 
 2393   0.0000       6.793553       184.8620 
 2394   0.0000       6.798212       184.9888 
 2395   0.0000       6.800237       185.0438 
 2396   0.0000       6.802157       185.0961 
 2397   0.0000       6.807318       185.2365 
 2398   0.0000       6.808343       185.2644 
 2399   0.0000       6.812295       185.3720 
 2400   0.0000       6.815257       185.4526 
 2401   0.0000       6.816589       185.4888 
 2402   0.0000       6.818353       185.5368 
 2403   0.0000       6.819746       185.5747 
 2404   0.0000       6.823112       185.6663 
 2405   0.0000       6.827027       185.7728 
 2406   0.0000       6.828748       185.8197 
 2407   0.0000       6.830867       185.8773 
 2408   0.0000       6.834555       185.9777 
 2409   0.0000       6.837365       186.0542 
 2410   0.0000       6.838756       186.0920 
 2411   0.0000       6.841346       186.1625 
 2412   0.0000       6.845450       186.2742 
 2413   0.0000       6.851098       186.4279 
 2414   0.0000       6.853068       186.4815 
 2415   0.0000       6.854853       186.5300 
 2416   0.0000       6.857845       186.6114 
 2417   0.0000       6.859679       186.6614 
 2418   0.0000       6.861170       186.7019 
 2419   0.0000       6.866742       186.8536 
 2420   0.0000       6.868527       186.9021 
 2421   0.0000       6.871001       186.9694 
 2422   0.0000       6.873294       187.0318 
 2423   0.0000       6.878321       187.1686 
 2424   0.0000       6.879799       187.2088 
 2425   0.0000       6.880835       187.2370 
 2426   0.0000       6.882962       187.2949 
 2427   0.0000       6.886719       187.3972 
 2428   0.0000       6.889868       187.4828 
 2429   0.0000       6.895295       187.6305 
 2430   0.0000       6.898163       187.7086 
 2431   0.0000       6.906934       187.9472 
 2432   0.0000       6.907643       187.9665 
 2433   0.0000       6.908757       187.9968 
 2434   0.0000       6.909738       188.0235 
 2435   0.0000       6.913329       188.1213 
 2436   0.0000       6.915598       188.1830 
 2437   0.0000       6.917382       188.2315 
 2438   0.0000       6.919474       188.2885 
 2439   0.0000       6.925290       188.4467 
 2440   0.0000       6.928856       188.5437 
 2441   0.0000       6.933441       188.6685 
 2442   0.0000       6.936657       188.7560 
 2443   0.0000       6.942005       188.9015 
 2444   0.0000       6.945638       189.0004 
 2445   0.0000       6.947589       189.0535 
 2446   0.0000       6.948721       189.0843 
 2447   0.0000       6.953898       189.2252 
 2448   0.0000       6.956330       189.2913 
 2449   0.0000       6.957498       189.3231 
 2450   0.0000       6.973242       189.7516 
 2451   0.0000       6.974265       189.7794 
 2452   0.0000       6.976590       189.8427 
 2453   0.0000       6.985947       190.0973 
 2454   0.0000       6.988164       190.1576 
 2455   0.0000       6.992976       190.2886 
 2456   0.0000       6.997834       190.4208 
 2457   0.0000       7.001103       190.5097 
 2458   0.0000       7.003682       190.5799 
 2459   0.0000       7.008145       190.7013 
 2460   0.0000       7.011395       190.7897 
 2461   0.0000       7.019363       191.0066 
 2462   0.0000       7.023939       191.1311 
 2463   0.0000       7.027480       191.2274 
 2464   0.0000       7.035359       191.4419 
 2465   0.0000       7.041612       191.6120 
 2466   0.0000       7.048559       191.8010 
 2467   0.0000       7.051957       191.8935 
 2468   0.0000       7.057572       192.0463 
 2469   0.0000       7.063763       192.2148 
 2470   0.0000       7.066772       192.2966 
 2471   0.0000       7.069933       192.3827 
 2472   0.0000       7.081772       192.7048 
 2473   0.0000       7.086645       192.8374 
 2474   0.0000       7.091660       192.9739 
 2475   0.0000       7.098838       193.1692 
 2476   0.0000       7.102073       193.2572 
 2477   0.0000       7.106195       193.3694 
 2478   0.0000       7.114471       193.5946 
 2479   0.0000       7.121165       193.7768 
 2480   0.0000       7.130507       194.0310 
 2481   0.0000       7.142069       194.3456 
 2482   0.0000       7.145709       194.4446 
 2483   0.0000       7.153250       194.6498 
 2484   0.0000       7.161366       194.8707 
 2485   0.0000       7.163795       194.9368 
 2486   0.0000       7.169670       195.0966 
 2487   0.0000       7.175479       195.2547 
 2488   0.0000       7.180720       195.3973 
 2489   0.0000       7.186280       195.5486 
 2490   0.0000       7.194617       195.7755 
 2491   0.0000       7.203171       196.0082 
 2492   0.0000       7.214662       196.3209 
 2493   0.0000       7.219995       196.4660 
 2494   0.0000       7.226329       196.6384 
 2495   0.0000       7.236494       196.9150 
 2496   0.0000       7.240930       197.0357 
 2497   0.0000       7.247577       197.2166 
 2498   0.0000       7.265332       197.6997 
 2499   0.0000       7.270059       197.8284 
 2500   0.0000       7.272245       197.8878 
 2501   0.0000       7.279799       198.0934 
 2502   0.0000       7.285394       198.2457 
 2503   0.0000       7.289567       198.3592 
 2504   0.0000       7.295780       198.5283 
 2505   0.0000       7.296290       198.5422 
 2506   0.0000       7.302232       198.7038 
 2507   0.0000       7.307769       198.8545 
 2508   0.0000       7.312620       198.9865 
 2509   0.0000       7.316779       199.0997 
 2510   0.0000       7.318277       199.1405 
 2511   0.0000       7.322276       199.2493 
 2512   0.0000       7.328500       199.4186 
 2513   0.0000       7.332048       199.5152 
 2514   0.0000       7.337261       199.6570 
 2515   0.0000       7.339027       199.7051 
 2516   0.0000       7.346604       199.9113 
 2517   0.0000       7.353036       200.0863 
 2518   0.0000       7.358195       200.2267 
 2519   0.0000       7.361530       200.3174 
 2520   0.0000       7.368156       200.4977 
 2521   0.0000       7.374661       200.6747 
 2522   0.0000       7.375109       200.6869 
 2523   0.0000       7.380058       200.8216 
 2524   0.0000       7.387795       201.0321 
 2525   0.0000       7.394270       201.2083 
 2526   0.0000       7.400133       201.3679 
 2527   0.0000       7.401800       201.4132 
 2528   0.0000       7.403500       201.4595 
 2529   0.0000       7.407657       201.5726 
 2530   0.0000       7.410678       201.6548 
 2531   0.0000       7.413480       201.7311 
 2532   0.0000       7.426758       202.0924 
 2533   0.0000       7.430629       202.1977 
 2534   0.0000       7.434114       202.2925 
 2535   0.0000       7.437704       202.3902 
 2536   0.0000       7.442430       202.5188 
 2537   0.0000       7.447712       202.6625 
 2538   0.0000       7.451533       202.7665 
 2539   0.0000       7.455850       202.8840 
 2540   0.0000       7.462438       203.0632 
 2541   0.0000       7.468353       203.2242 
 2542   0.0000       7.469285       203.2496 
 2543   0.0000       7.477786       203.4809 
 2544   0.0000       7.479109       203.5169 
 2545   0.0000       7.482800       203.6173 
 2546   0.0000       7.485902       203.7018 
 2547   0.0000       7.494019       203.9226 
 2548   0.0000       7.503283       204.1747 
 2549   0.0000       7.514260       204.4734 
 2550   0.0000       7.515764       204.5143 
 2551   0.0000       7.527343       204.8294 
 2552   0.0000       7.538991       205.1464 
 2553   0.0000       7.542156       205.2325 
 2554   0.0000       7.566737       205.9014 
 2555   0.0000       7.569632       205.9802 
 2556   0.0000       7.575771       206.1472 
 2557   0.0000       7.581782       206.3108 
 2558   0.0000       7.602745       206.8812 
 2559   0.0000       7.610124       207.0820 
 2560   0.0000       7.643304       207.9849 
 2561   0.0000       7.656163       208.3348 
 2562   0.0000       7.658985       208.4116 
 2563   0.0000       7.680700       209.0025 
 2564   0.0000       7.701209       209.5605 
 2565   0.0000       7.714968       209.9350 
 2566   0.0000       7.721810       210.1211 
 2567   0.0000       7.798785       212.2157 
 2568   0.0000       8.032177       218.5666 
 2569   0.0000       8.059758       219.3172 
 2570   0.0000       8.102119       220.4699 
 2571   0.0000       8.107743       220.6229 
 2572   0.0000       8.114607       220.8097 
 2573   0.0000       8.132518       221.2971 
 2574   0.0000       8.146254       221.6708 
 2575   0.0000       8.148418       221.7297 
 2576   0.0000       8.149850       221.7687 
 2577   0.0000       8.155103       221.9116 
 2578   0.0000       8.171987       222.3711 
 2579   0.0000       8.182951       222.6694 
 2580   0.0000       8.184146       222.7019 
 2581   0.0000       8.208979       223.3777 
 2582   0.0000       8.211847       223.4557 
 2583   0.0000       8.226229       223.8471 
 2584   0.0000       8.232376       224.0144 
 2585   0.0000       8.242302       224.2844 
 2586   0.0000       8.248053       224.4409 
 2587   0.0000       8.265244       224.9087 
 2588   0.0000       8.279155       225.2872 
 2589   0.0000       8.281624       225.3545 
 2590   0.0000       8.285981       225.4730 
 2591   0.0000       8.297696       225.7918 
 2592   0.0000       8.299615       225.8440 
 2593   0.0000       8.337310       226.8697 
 2594   0.0000       8.361376       227.5246 
 2595   0.0000       8.366453       227.6627 
 2596   0.0000       8.401751       228.6233 
 2597   0.0000       8.427311       229.3188 
 2598   0.0000       8.467535       230.4133 
 2599   0.0000       8.482194       230.8122 
 2600   0.0000      12.612915       343.2149 
 2601   0.0000      12.886290       350.6538 
 2602   0.0000      13.009492       354.0063 
 2603   0.0000      13.130539       357.3001 
 2604   0.0000      13.362170       363.6031 
 2605   0.0000      13.380871       364.1120 
 2606   0.0000      13.411877       364.9557 
 2607   0.0000      13.488275       367.0346 
 2608   0.0000      13.576528       369.4361 
 2609   0.0000      13.726252       373.5103 
 2610   0.0000      13.732006       373.6669 
 2611   0.0000      13.859078       377.1247 
 2612   0.0000      13.867220       377.3462 
 2613   0.0000      13.909323       378.4919 
 2614   0.0000      13.950804       379.6207 
 2615   0.0000      14.072864       382.9421 
 2616   0.0000      14.176746       385.7689 
 2617   0.0000      14.224066       387.0565 
 2618   0.0000      14.248457       387.7202 
 2619   0.0000      14.325343       389.8124 
 2620   0.0000      14.369580       391.0162 
 2621   0.0000      14.447062       393.1245 
 2622   0.0000      14.520781       395.1305 
 2623   0.0000      14.578805       396.7094 
 2624   0.0000      14.645229       398.5170 
 2625   0.0000      14.667493       399.1228 
 2626   0.0000      14.734504       400.9462 
 2627   0.0000      14.805310       402.8730 
 2628   0.0000      14.907851       405.6633 
 2629   0.0000      15.087777       410.5593 
 2630   0.0000      15.245034       414.8385 
 2631   0.0000      15.866544       431.7506 
 2632   0.0000      15.989636       435.1001 
 2633   0.0000      16.241427       441.9517 
 2634   0.0000      17.127297       466.0574 
 2635   0.0000      17.273211       470.0280 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.112429
   1 H :    0.118096
   2 H :    0.217917
   3 C :   -0.301798
   4 H :    0.101998
   5 H :    0.239815
   6 C :   -0.046216
   7 H :    0.162518
   8 H :    0.224960
   9 C :   -0.513190
  10 H :    0.237083
  11 H :    0.173271
  12 O :   -0.404973
  13 H :    0.244595
  14 O :   -0.600551
  15 H :    0.274896
  16 O :   -0.565302
  17 H :    0.245452
  18 H :    0.304235
  19 O :   -0.537433
  20 H :    0.295327
  21 H :    0.209242
  22 O :   -0.539292
  23 H :    0.227928
  24 H :    0.282962
  25 O :   -0.640984
  26 H :    0.307931
  27 H :    0.327829
  28 O :   -0.518034
  29 H :    0.342667
  30 H :    0.221769
  31 O :   -0.500779
  32 H :    0.210773
  33 H :    0.300825
  34 O :   -0.660319
  35 H :    0.345249
  36 H :    0.289231
  37 O :   -0.481240
  38 H :    0.207665
  39 H :    0.301340
  40 O :   -0.557478
  41 H :    0.336800
  42 H :    0.182069
  43 O :   -0.583832
  44 H :    0.228760
  45 H :    0.290308
  46 O :   -0.602411
  47 H :    0.336869
  48 H :    0.291016
  49 O :   -0.586300
  50 H :    0.298289
  51 H :    0.299219
  52 O :   -0.672155
  53 H :    0.320430
  54 H :    0.331330
  55 O :   -0.621650
  56 H :    0.284887
  57 H :    0.329499
  58 O :   -0.550592
  59 H :    0.299888
  60 H :    0.218810
  61 O :   -0.624476
  62 H :    0.328439
  63 H :    0.348698
  64 O :   -0.652368
  65 H :    0.363303
  66 H :    0.326654
  67 O :   -0.599182
  68 H :    0.272614
  69 H :    0.296212
  70 O :   -0.527530
  71 H :    0.303327
  72 H :    0.234541
  73 O :   -0.533389
  74 H :    0.219577
  75 H :    0.327275
  76 O :   -0.600602
  77 H :    0.230437
  78 H :    0.360982
  79 O :   -0.623641
  80 H :    0.318321
  81 H :    0.312543
  82 O :   -0.559434
  83 H :    0.304982
  84 H :    0.248059
  85 O :   -0.574263
  86 H :    0.329886
  87 H :    0.265476
  88 O :   -0.601535
  89 H :    0.312743
  90 H :    0.248802
  91 O :   -0.562494
  92 H :    0.299402
  93 H :    0.229987
  94 O :   -0.587621
  95 H :    0.331620
  96 H :    0.309135
  97 O :   -0.579992
  98 H :    0.337960
  99 H :    0.268353
 100 O :   -0.543050
 101 H :    0.241664
 102 H :    0.313130
 103 O :   -0.487110
 104 H :    0.297618
 105 H :    0.208158
 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
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.641692
   1 H :    0.173684
   2 H :    0.156518
   3 C :   -0.402266
   4 H :    0.157404
   5 H :    0.175559
   6 C :   -0.413262
   7 H :    0.166854
   8 H :    0.194624
   9 C :   -0.630355
  10 H :    0.111051
  11 H :    0.159900
  12 O :    0.292227
  13 H :   -0.016121
  14 O :    0.313071
  15 H :   -0.051795
  16 O :    0.259651
  17 H :   -0.144455
  18 H :   -0.129016
  19 O :    0.300645
  20 H :   -0.153102
  21 H :   -0.168197
  22 O :    0.268760
  23 H :   -0.118104
  24 H :   -0.117876
  25 O :    0.306475
  26 H :   -0.151591
  27 H :   -0.129681
  28 O :    0.233050
  29 H :   -0.037688
  30 H :   -0.063457
  31 O :    0.274898
  32 H :   -0.124162
  33 H :   -0.079686
  34 O :    0.141302
  35 H :   -0.040954
  36 H :   -0.179697
  37 O :    0.322173
  38 H :   -0.134404
  39 H :   -0.140529
  40 O :    0.253222
  41 H :   -0.125409
  42 H :   -0.235995
  43 O :    0.214437
  44 H :   -0.186382
  45 H :   -0.221641
  46 O :    0.217373
  47 H :   -0.059933
  48 H :   -0.076576
  49 O :    0.267804
  50 H :   -0.190519
  51 H :   -0.027282
  52 O :    0.172319
  53 H :   -0.116718
  54 H :   -0.089850
  55 O :    0.203349
  56 H :   -0.146446
  57 H :   -0.095888
  58 O :    0.233482
  59 H :   -0.066929
  60 H :   -0.194638
  61 O :    0.209216
  62 H :   -0.097825
  63 H :   -0.009587
  64 O :    0.189940
  65 H :   -0.063474
  66 H :   -0.082004
  67 O :    0.220324
  68 H :   -0.101339
  69 H :   -0.221296
  70 O :    0.238948
  71 H :   -0.091053
  72 H :   -0.171429
  73 O :    0.279465
  74 H :   -0.156849
  75 H :   -0.034398
  76 O :    0.213558
  77 H :   -0.133401
  78 H :   -0.077609
  79 O :    0.163971
  80 H :   -0.056206
  81 H :   -0.087171
  82 O :    0.197874
  83 H :   -0.095423
  84 H :   -0.167251
  85 O :    0.286570
  86 H :   -0.036875
  87 H :   -0.133044
  88 O :    0.256292
  89 H :   -0.083844
  90 H :   -0.150887
  91 O :    0.146404
  92 H :   -0.135950
  93 H :   -0.114229
  94 O :    0.291635
  95 H :   -0.096561
  96 H :   -0.116310
  97 O :    0.203828
  98 H :   -0.057622
  99 H :   -0.072771
 100 O :    0.261792
 101 H :   -0.238677
 102 H :   -0.014742
 103 O :    0.331718
 104 H :   -0.094730
 105 H :   -0.166519
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.584750  s :     2.584750
      pz      :     0.879411  p :     2.520709
      px      :     0.863422
      py      :     0.777876
      dz2     :     0.166981  d :     1.044626
      dxz     :     0.210288
      dyz     :     0.247503
      dx2y2   :     0.227772
      dxy     :     0.192081
      f0      :     0.076577  f :     0.491607
      f+1     :     0.019973
      f-1     :     0.101134
      f+2     :     0.081377
      f-2     :     0.061983
      f+3     :     0.068645
      f-3     :     0.081918
  1 H s       :     0.676696  s :     0.676696
      pz      :     0.036942  p :     0.126524
      px      :     0.055989
      py      :     0.033593
      dz2     :     0.002992  d :     0.023096
      dxz     :     0.006818
      dyz     :     0.002004
      dx2y2   :     0.005781
      dxy     :     0.005502
  2 H s       :     0.656852  s :     0.656852
      pz      :     0.058682  p :     0.158000
      px      :     0.067654
      py      :     0.031664
      dz2     :     0.005859  d :     0.028630
      dxz     :     0.008621
      dyz     :     0.003189
      dx2y2   :     0.006240
      dxy     :     0.004721
  3 C s       :     2.568454  s :     2.568454
      pz      :     0.880286  p :     2.609566
      px      :     0.858164
      py      :     0.871116
      dz2     :     0.177902  d :     0.864413
      dxz     :     0.195105
      dyz     :     0.135408
      dx2y2   :     0.165178
      dxy     :     0.190819
      f0      :     0.048484  f :     0.359833
      f+1     :     0.053572
      f-1     :     0.048755
      f+2     :     0.057460
      f-2     :     0.042186
      f+3     :     0.048592
      f-3     :     0.060784
  4 H s       :     0.646270  s :     0.646270
      pz      :     0.067463  p :     0.163957
      px      :     0.046246
      py      :     0.050248
      dz2     :     0.010709  d :     0.032370
      dxz     :     0.007239
      dyz     :     0.008270
      dx2y2   :     0.003604
      dxy     :     0.002547
  5 H s       :     0.648772  s :     0.648772
      pz      :     0.038078  p :     0.148187
      px      :     0.043663
      py      :     0.066446
      dz2     :     0.002642  d :     0.027482
      dxz     :     0.001323
      dyz     :     0.007455
      dx2y2   :     0.008419
      dxy     :     0.007645
  6 C s       :     2.571226  s :     2.571226
      pz      :     0.860381  p :     2.601151
      px      :     0.881998
      py      :     0.858771
      dz2     :     0.147069  d :     0.880244
      dxz     :     0.187835
      dyz     :     0.169314
      dx2y2   :     0.172736
      dxy     :     0.203290
      f0      :     0.065817  f :     0.360640
      f+1     :     0.036378
      f-1     :     0.032733
      f+2     :     0.076448
      f-2     :     0.041860
      f+3     :     0.036453
      f-3     :     0.070951
  7 H s       :     0.654355  s :     0.654355
      pz      :     0.040604  p :     0.150148
      px      :     0.047157
      py      :     0.062387
      dz2     :     0.002888  d :     0.028643
      dxz     :     0.002359
      dyz     :     0.007055
      dx2y2   :     0.008468
      dxy     :     0.007873
  8 H s       :     0.635957  s :     0.635957
      pz      :     0.057134  p :     0.142631
      px      :     0.037168
      py      :     0.048329
      dz2     :     0.008029  d :     0.026789
      dxz     :     0.004249
      dyz     :     0.006740
      dx2y2   :     0.003940
      dxy     :     0.003832
  9 C s       :     2.567716  s :     2.567716
      pz      :     0.782786  p :     2.535534
      px      :     0.891917
      py      :     0.860831
      dz2     :     0.300908  d :     1.044652
      dxz     :     0.205262
      dyz     :     0.243120
      dx2y2   :     0.208935
      dxy     :     0.086427
      f0      :     0.129448  f :     0.482453
      f+1     :     0.086158
      f-1     :     0.087041
      f+2     :     0.075458
      f-2     :     0.066184
      f+3     :     0.020166
      f-3     :     0.017998
 10 H s       :     0.685981  s :     0.685981
      pz      :     0.039767  p :     0.169633
      px      :     0.080771
      py      :     0.049095
      dz2     :     0.003564  d :     0.033334
      dxz     :     0.009201
      dyz     :     0.000474
      dx2y2   :     0.008690
      dxy     :     0.011407
 11 H s       :     0.667170  s :     0.667170
      pz      :     0.032763  p :     0.145192
      px      :     0.044031
      py      :     0.068398
      dz2     :     0.003078  d :     0.027739
      dxz     :     0.000727
      dyz     :     0.006941
      dx2y2   :     0.009255
      dxy     :     0.007739
 12 O s       :     3.125042  s :     3.125042
      pz      :     1.249028  p :     4.195649
      px      :     1.517762
      py      :     1.428860
      dz2     :     0.087901  d :     0.314316
      dxz     :     0.074115
      dyz     :     0.082301
      dx2y2   :     0.050127
      dxy     :     0.019872
      f0      :     0.020656  f :     0.072765
      f+1     :     0.009321
      f-1     :     0.012772
      f+2     :     0.012533
      f-2     :     0.011763
      f+3     :     0.001618
      f-3     :     0.004102
 13 H s       :     0.560814  s :     0.560814
      pz      :     0.113300  p :     0.361783
      px      :     0.123437
      py      :     0.125045
      dz2     :     0.020510  d :     0.093524
      dxz     :     0.017271
      dyz     :     0.021586
      dx2y2   :     0.018752
      dxy     :     0.015406
 14 O s       :     3.087728  s :     3.087728
      pz      :     1.400318  p :     4.167502
      px      :     1.384037
      py      :     1.383147
      dz2     :     0.045915  d :     0.351695
      dxz     :     0.060422
      dyz     :     0.086681
      dx2y2   :     0.073480
      dxy     :     0.085197
      f0      :     0.005263  f :     0.080005
      f+1     :     0.004644
      f-1     :     0.016408
      f+2     :     0.013910
      f-2     :     0.011411
      f+3     :     0.014559
      f-3     :     0.013809
 15 H s       :     0.552309  s :     0.552309
      pz      :     0.179466  p :     0.404308
      px      :     0.152409
      py      :     0.072433
      dz2     :     0.027149  d :     0.095177
      dxz     :     0.025521
      dyz     :     0.014142
      dx2y2   :     0.015257
      dxy     :     0.013108
 16 O s       :     3.180637  s :     3.180637
      pz      :     1.510684  p :     4.456683
      px      :     1.573577
      py      :     1.372423
      dz2     :     0.009116  d :     0.086240
      dxz     :     0.022409
      dyz     :     0.017082
      dx2y2   :     0.021519
      dxy     :     0.016115
      f0      :     0.000542  f :     0.016788
      f+1     :     0.002652
      f-1     :     0.002911
      f+2     :     0.001880
      f-2     :     0.003003
      f+3     :     0.002429
      f-3     :     0.003371
 17 H s       :     0.628939  s :     0.628939
      pz      :     0.105236  p :     0.412040
      px      :     0.117925
      py      :     0.188880
      dz2     :     0.010521  d :     0.103476
      dxz     :     0.002400
      dyz     :     0.031112
      dx2y2   :     0.025513
      dxy     :     0.033930
 18 H s       :     0.614518  s :     0.614518
      pz      :     0.162552  p :     0.418725
      px      :     0.166548
      py      :     0.089625
      dz2     :     0.027903  d :     0.095773
      dxz     :     0.023589
      dyz     :     0.014718
      dx2y2   :     0.016685
      dxy     :     0.012878
 19 O s       :     3.165473  s :     3.165473
      pz      :     1.497739  p :     4.404890
      px      :     1.444523
      py      :     1.462628
      dz2     :     0.006297  d :     0.107827
      dxz     :     0.044599
      dyz     :     0.020239
      dx2y2   :     0.013718
      dxy     :     0.022974
      f0      :     0.002673  f :     0.021165
      f+1     :     0.003744
      f-1     :     0.001551
      f+2     :     0.003164
      f-2     :     0.006593
      f+3     :     0.002580
      f-3     :     0.000860
 20 H s       :     0.599403  s :     0.599403
      pz      :     0.186020  p :     0.454053
      px      :     0.166380
      py      :     0.101653
      dz2     :     0.027760  d :     0.099646
      dxz     :     0.024462
      dyz     :     0.017490
      dx2y2   :     0.016293
      dxy     :     0.013640
 21 H s       :     0.628212  s :     0.628212
      pz      :     0.142134  p :     0.430377
      px      :     0.132857
      py      :     0.155386
      dz2     :     0.016874  d :     0.109609
      dxz     :     0.016262
      dyz     :     0.024533
      dx2y2   :     0.031604
      dxy     :     0.020336
 22 O s       :     3.186828  s :     3.186828
      pz      :     1.499839  p :     4.414605
      px      :     1.556721
      py      :     1.358044
      dz2     :     0.006986  d :     0.109521
      dxz     :     0.029515
      dyz     :     0.042414
      dx2y2   :     0.012469
      dxy     :     0.018137
      f0      :     0.002790  f :     0.020286
      f+1     :     0.001662
      f-1     :     0.003865
      f+2     :     0.003608
      f-2     :     0.005390
      f+3     :     0.001751
      f-3     :     0.001220
 23 H s       :     0.624286  s :     0.624286
      pz      :     0.129234  p :     0.394752
      px      :     0.124698
      py      :     0.140820
      dz2     :     0.015807  d :     0.099066
      dxz     :     0.013561
      dyz     :     0.025711
      dx2y2   :     0.023247
      dxy     :     0.020740
 24 H s       :     0.607109  s :     0.607109
      pz      :     0.177193  p :     0.416885
      px      :     0.110167
      py      :     0.129525
      dz2     :     0.021674  d :     0.093882
      dxz     :     0.016626
      dyz     :     0.023256
      dx2y2   :     0.016806
      dxy     :     0.015520
 25 O s       :     3.152891  s :     3.152891
      pz      :     1.566151  p :     4.405172
      px      :     1.493824
      py      :     1.345197
      dz2     :     0.017727  d :     0.114398
      dxz     :     0.026353
      dyz     :     0.012212
      dx2y2   :     0.032251
      dxy     :     0.025855
      f0      :     0.001161  f :     0.021064
      f+1     :     0.002041
      f-1     :     0.002795
      f+2     :     0.003354
      f-2     :     0.003723
      f+3     :     0.001211
      f-3     :     0.006780
 26 H s       :     0.606783  s :     0.606783
      pz      :     0.166550  p :     0.444811
      px      :     0.188480
      py      :     0.089781
      dz2     :     0.025814  d :     0.099997
      dxz     :     0.024330
      dyz     :     0.013159
      dx2y2   :     0.021280
      dxy     :     0.015414
 27 H s       :     0.593262  s :     0.593262
      pz      :     0.103986  p :     0.438068
      px      :     0.096066
      py      :     0.238016
      dz2     :     0.008396  d :     0.098351
      dxz     :     0.000770
      dyz     :     0.032414
      dx2y2   :     0.025980
      dxy     :     0.030791
 28 O s       :     3.205621  s :     3.205621
      pz      :     1.482298  p :     4.403635
      px      :     1.616230
      py      :     1.305107
      dz2     :     0.025877  d :     0.132601
      dxz     :     0.016155
      dyz     :     0.048879
      dx2y2   :     0.028692
      dxy     :     0.012998
      f0      :     0.003409  f :     0.025093
      f+1     :     0.002786
      f-1     :     0.005717
      f+2     :     0.004076
      f-2     :     0.005097
      f+3     :     0.003199
      f-3     :     0.000809
 29 H s       :     0.593071  s :     0.593071
      pz      :     0.112726  p :     0.360488
      px      :     0.100503
      py      :     0.147258
      dz2     :     0.011020  d :     0.084130
      dxz     :     0.005550
      dyz     :     0.025740
      dx2y2   :     0.018339
      dxy     :     0.023480
 30 H s       :     0.611789  s :     0.611789
      pz      :     0.136316  p :     0.356694
      px      :     0.113650
      py      :     0.106728
      dz2     :     0.022950  d :     0.094974
      dxz     :     0.017194
      dyz     :     0.022814
      dx2y2   :     0.014799
      dxy     :     0.017218
 31 O s       :     3.205901  s :     3.205901
      pz      :     1.581953  p :     4.420957
      px      :     1.315952
      py      :     1.523051
      dz2     :     0.016814  d :     0.079604
      dxz     :     0.014621
      dyz     :     0.006993
      dx2y2   :     0.004812
      dxy     :     0.036364
      f0      :     0.001948  f :     0.018640
      f+1     :     0.002597
      f-1     :     0.000583
      f+2     :     0.000264
      f-2     :     0.002952
      f+3     :     0.004322
      f-3     :     0.005974
 32 H s       :     0.631180  s :     0.631180
      pz      :     0.121720  p :     0.390507
      px      :     0.114370
      py      :     0.154417
      dz2     :     0.015060  d :     0.102475
      dxz     :     0.017093
      dyz     :     0.018330
      dx2y2   :     0.027284
      dxy     :     0.024707
 33 H s       :     0.616584  s :     0.616584
      pz      :     0.107661  p :     0.366195
      px      :     0.123879
      py      :     0.134655
      dz2     :     0.010377  d :     0.096906
      dxz     :     0.021627
      dyz     :     0.012028
      dx2y2   :     0.025565
      dxy     :     0.027309
 34 O s       :     3.222215  s :     3.222215
      pz      :     1.556659  p :     4.550156
      px      :     1.577646
      py      :     1.415851
      dz2     :     0.009648  d :     0.071236
      dxz     :     0.007147
      dyz     :     0.025484
      dx2y2   :     0.004594
      dxy     :     0.024363
      f0      :     0.001708  f :     0.015091
      f+1     :     0.000900
      f-1     :     0.003743
      f+2     :     0.002079
      f-2     :     0.002920
      f+3     :     0.001429
      f-3     :     0.002313
 35 H s       :     0.608124  s :     0.608124
      pz      :     0.143640  p :     0.345010
      px      :     0.090686
      py      :     0.110684
      dz2     :     0.023545  d :     0.087820
      dxz     :     0.015036
      dyz     :     0.023855
      dx2y2   :     0.012763
      dxy     :     0.012621
 36 H s       :     0.609865  s :     0.609865
      pz      :     0.115608  p :     0.471876
      px      :     0.187619
      py      :     0.168649
      dz2     :     0.010049  d :     0.097956
      dxz     :     0.015190
      dyz     :     0.019078
      dx2y2   :     0.031077
      dxy     :     0.022562
 37 O s       :     3.162347  s :     3.162347
      pz      :     1.564074  p :     4.391920
      px      :     1.508550
      py      :     1.319296
      dz2     :     0.018374  d :     0.102306
      dxz     :     0.018013
      dyz     :     0.010894
      dx2y2   :     0.022932
      dxy     :     0.032093
      f0      :     0.001014  f :     0.021254
      f+1     :     0.002185
      f-1     :     0.002757
      f+2     :     0.002248
      f-2     :     0.003748
      f+3     :     0.003233
      f-3     :     0.006070
 38 H s       :     0.632864  s :     0.632864
      pz      :     0.114170  p :     0.394829
      px      :     0.115589
      py      :     0.165070
      dz2     :     0.008535  d :     0.106711
      dxz     :     0.001246
      dyz     :     0.036068
      dx2y2   :     0.024902
      dxy     :     0.035960
 39 H s       :     0.600963  s :     0.600963
      pz      :     0.166995  p :     0.441109
      px      :     0.175506
      py      :     0.098608
      dz2     :     0.024941  d :     0.098457
      dxz     :     0.023221
      dyz     :     0.013112
      dx2y2   :     0.021524
      dxy     :     0.015659
 40 O s       :     3.165524  s :     3.165524
      pz      :     1.326471  p :     4.486979
      px      :     1.526390
      py      :     1.634118
      dz2     :     0.028263  d :     0.079542
      dxz     :     0.029312
      dyz     :     0.010573
      dx2y2   :     0.006563
      dxy     :     0.004831
      f0      :     0.004483  f :     0.014733
      f+1     :     0.001772
      f-1     :     0.002694
      f+2     :     0.002174
      f-2     :     0.002293
      f+3     :     0.000582
      f-3     :     0.000737
 41 H s       :     0.587387  s :     0.587387
      pz      :     0.153396  p :     0.450130
      px      :     0.185275
      py      :     0.111460
      dz2     :     0.019141  d :     0.087892
      dxz     :     0.021049
      dyz     :     0.013192
      dx2y2   :     0.017171
      dxy     :     0.017339
 42 H s       :     0.661484  s :     0.661484
      pz      :     0.188843  p :     0.456702
      px      :     0.122959
      py      :     0.144901
      dz2     :     0.033697  d :     0.117809
      dxz     :     0.038010
      dyz     :     0.041712
      dx2y2   :     0.002637
      dxy     :     0.001754
 43 O s       :     3.189194  s :     3.189194
      pz      :     1.345968  p :     4.490232
      px      :     1.621549
      py      :     1.522715
      dz2     :     0.016395  d :     0.087569
      dxz     :     0.012437
      dyz     :     0.042258
      dx2y2   :     0.005066
      dxy     :     0.011412
      f0      :     0.002506  f :     0.018568
      f+1     :     0.000717
      f-1     :     0.005932
      f+2     :     0.005020
      f-2     :     0.002632
      f+3     :     0.001383
      f-3     :     0.000379
 44 H s       :     0.629357  s :     0.629357
      pz      :     0.128353  p :     0.450033
      px      :     0.137242
      py      :     0.184438
      dz2     :     0.024837  d :     0.106992
      dxz     :     0.015139
      dyz     :     0.023940
      dx2y2   :     0.021074
      dxy     :     0.022001
 45 H s       :     0.595643  s :     0.595643
      pz      :     0.232725  p :     0.522457
      px      :     0.128608
      py      :     0.161124
      dz2     :     0.028709  d :     0.103541
      dxz     :     0.025371
      dyz     :     0.028541
      dx2y2   :     0.009621
      dxy     :     0.011300
 46 O s       :     3.219860  s :     3.219860
      pz      :     1.628371  p :     4.468313
      px      :     1.385487
      py      :     1.454455
      dz2     :     0.007967  d :     0.076411
      dxz     :     0.013414
      dyz     :     0.008342
      dx2y2   :     0.038320
      dxy     :     0.008369
      f0      :     0.001859  f :     0.018042
      f+1     :     0.001705
      f-1     :     0.000924
      f+2     :     0.003088
      f-2     :     0.000743
      f+3     :     0.005403
      f-3     :     0.004320
 47 H s       :     0.606859  s :     0.606859
      pz      :     0.106156  p :     0.358861
      px      :     0.164934
      py      :     0.087771
      dz2     :     0.011261  d :     0.094213
      dxz     :     0.030107
      dyz     :     0.002190
      dx2y2   :     0.023582
      dxy     :     0.027072
 48 H s       :     0.617308  s :     0.617308
      pz      :     0.112656  p :     0.364279
      px      :     0.081405
      py      :     0.170217
      dz2     :     0.012584  d :     0.094989
      dxz     :     0.004041
      dyz     :     0.029027
      dx2y2   :     0.027071
      dxy     :     0.022266
 49 O s       :     3.178931  s :     3.178931
      pz      :     1.613849  p :     4.426828
      px      :     1.483585
      py      :     1.329395
      dz2     :     0.020901  d :     0.106889
      dxz     :     0.015905
      dyz     :     0.010159
      dx2y2   :     0.032087
      dxy     :     0.027837
      f0      :     0.002419  f :     0.019546
      f+1     :     0.000892
      f-1     :     0.002050
      f+2     :     0.001549
      f-2     :     0.001695
      f+3     :     0.005514
      f-3     :     0.005427
 50 H s       :     0.593492  s :     0.593492
      pz      :     0.128231  p :     0.491408
      px      :     0.228128
      py      :     0.135049
      dz2     :     0.012857  d :     0.105619
      dxz     :     0.026152
      dyz     :     0.011708
      dx2y2   :     0.031163
      dxy     :     0.023740
 51 H s       :     0.603824  s :     0.603824
      pz      :     0.099673  p :     0.335352
      px      :     0.093448
      py      :     0.142231
      dz2     :     0.010191  d :     0.088106
      dxz     :     0.004157
      dyz     :     0.025974
      dx2y2   :     0.021113
      dxy     :     0.026670
 52 O s       :     3.218778  s :     3.218778
      pz      :     1.391860  p :     4.504297
      px      :     1.642573
      py      :     1.469864
      dz2     :     0.028876  d :     0.087458
      dxz     :     0.015179
      dyz     :     0.015626
      dx2y2   :     0.018422
      dxy     :     0.009355
      f0      :     0.004944  f :     0.017147
      f+1     :     0.003221
      f-1     :     0.002167
      f+2     :     0.002441
      f-2     :     0.000633
      f+3     :     0.000701
      f-3     :     0.003039
 53 H s       :     0.607736  s :     0.607736
      pz      :     0.208882  p :     0.417669
      px      :     0.122730
      py      :     0.086056
      dz2     :     0.030504  d :     0.091313
      dxz     :     0.029914
      dyz     :     0.024985
      dx2y2   :     0.003341
      dxy     :     0.002568
 54 H s       :     0.613703  s :     0.613703
      pz      :     0.088276  p :     0.376632
      px      :     0.110354
      py      :     0.178002
      dz2     :     0.014765  d :     0.099515
      dxz     :     0.004431
      dyz     :     0.024663
      dx2y2   :     0.024376
      dxy     :     0.031280
 55 O s       :     3.207650  s :     3.207650
      pz      :     1.630379  p :     4.501912
      px      :     1.320380
      py      :     1.551154
      dz2     :     0.011008  d :     0.068959
      dxz     :     0.010679
      dyz     :     0.005729
      dx2y2   :     0.010247
      dxy     :     0.031296
      f0      :     0.001265  f :     0.018130
      f+1     :     0.001535
      f-1     :     0.001516
      f+2     :     0.000780
      f-2     :     0.003894
      f+3     :     0.003289
      f-3     :     0.005850
 56 H s       :     0.611828  s :     0.611828
      pz      :     0.114103  p :     0.431997
      px      :     0.168461
      py      :     0.149433
      dz2     :     0.008490  d :     0.102620
      dxz     :     0.023346
      dyz     :     0.011982
      dx2y2   :     0.030897
      dxy     :     0.027905
 57 H s       :     0.616976  s :     0.616976
      pz      :     0.129527  p :     0.378598
      px      :     0.111283
      py      :     0.137789
      dz2     :     0.019395  d :     0.100314
      dxz     :     0.019259
      dyz     :     0.015901
      dx2y2   :     0.023009
      dxy     :     0.022750
 58 O s       :     3.182263  s :     3.182263
      pz      :     1.494259  p :     4.473052
      px      :     1.546886
      py      :     1.431907
      dz2     :     0.015494  d :     0.094375
      dxz     :     0.023357
      dyz     :     0.018264
      dx2y2   :     0.018312
      dxy     :     0.018949
      f0      :     0.002870  f :     0.016828
      f+1     :     0.001588
      f-1     :     0.001233
      f+2     :     0.001844
      f-2     :     0.004379
      f+3     :     0.002959
      f-3     :     0.001955
 59 H s       :     0.617184  s :     0.617184
      pz      :     0.124975  p :     0.356491
      px      :     0.140122
      py      :     0.091393
      dz2     :     0.023312  d :     0.093254
      dxz     :     0.022558
      dyz     :     0.013641
      dx2y2   :     0.017502
      dxy     :     0.016242
 60 H s       :     0.619468  s :     0.619468
      pz      :     0.122550  p :     0.469415
      px      :     0.128405
      py      :     0.218460
      dz2     :     0.018607  d :     0.105754
      dxz     :     0.011106
      dyz     :     0.023908
      dx2y2   :     0.025245
      dxy     :     0.026888
 61 O s       :     3.225087  s :     3.225087
      pz      :     1.395466  p :     4.432683
      px      :     1.397864
      py      :     1.639353
      dz2     :     0.044875  d :     0.113167
      dxz     :     0.007164
      dyz     :     0.008732
      dx2y2   :     0.046704
      dxy     :     0.005692
      f0      :     0.007182  f :     0.019847
      f+1     :     0.003477
      f-1     :     0.001713
      f+2     :     0.001696
      f-2     :     0.000199
      f+3     :     0.003831
      f-3     :     0.001749
 62 H s       :     0.613554  s :     0.613554
      pz      :     0.196409  p :     0.388606
      px      :     0.082100
      py      :     0.110098
      dz2     :     0.033895  d :     0.095665
      dxz     :     0.026400
      dyz     :     0.033800
      dx2y2   :     0.000917
      dxy     :     0.000653
 63 H s       :     0.594017  s :     0.594017
      pz      :     0.070744  p :     0.329145
      px      :     0.165469
      py      :     0.092932
      dz2     :     0.011332  d :     0.086425
      dxz     :     0.021459
      dyz     :     0.001490
      dx2y2   :     0.024226
      dxy     :     0.027919
 64 O s       :     3.218753  s :     3.218753
      pz      :     1.409546  p :     4.511530
      px      :     1.535686
      py      :     1.566299
      dz2     :     0.022778  d :     0.065400
      dxz     :     0.009470
      dyz     :     0.010338
      dx2y2   :     0.001889
      dxy     :     0.020925
      f0      :     0.003789  f :     0.014377
      f+1     :     0.001676
      f-1     :     0.002849
      f+2     :     0.000501
      f-2     :     0.002208
      f+3     :     0.002200
      f-3     :     0.001154
 65 H s       :     0.606275  s :     0.606275
      pz      :     0.167510  p :     0.362750
      px      :     0.097564
      py      :     0.097676
      dz2     :     0.033142  d :     0.094449
      dxz     :     0.027662
      dyz     :     0.027808
      dx2y2   :     0.002518
      dxy     :     0.003319
 66 H s       :     0.622610  s :     0.622610
      pz      :     0.084449  p :     0.364663
      px      :     0.133270
      py      :     0.146945
      dz2     :     0.013971  d :     0.094730
      dxz     :     0.012656
      dyz     :     0.014743
      dx2y2   :     0.029497
      dxy     :     0.023862
 67 O s       :     3.193861  s :     3.193861
      pz      :     1.482144  p :     4.488505
      px      :     1.449545
      py      :     1.556816
      dz2     :     0.005651  d :     0.080933
      dxz     :     0.019119
      dyz     :     0.020890
      dx2y2   :     0.004819
      dxy     :     0.030454
      f0      :     0.001998  f :     0.016377
      f+1     :     0.001193
      f-1     :     0.001664
      f+2     :     0.000843
      f-2     :     0.005805
      f+3     :     0.002280
      f-3     :     0.002594
 68 H s       :     0.628712  s :     0.628712
      pz      :     0.131458  p :     0.374852
      px      :     0.104876
      py      :     0.138519
      dz2     :     0.026134  d :     0.097774
      dxz     :     0.016121
      dyz     :     0.022167
      dx2y2   :     0.016854
      dxy     :     0.016497
 69 H s       :     0.611415  s :     0.611415
      pz      :     0.124067  p :     0.503884
      px      :     0.199768
      py      :     0.180049
      dz2     :     0.018113  d :     0.105997
      dxz     :     0.019091
      dyz     :     0.015589
      dx2y2   :     0.027330
      dxy     :     0.025874
 70 O s       :     3.188107  s :     3.188107
      pz      :     1.504626  p :     4.484207
      px      :     1.314222
      py      :     1.665359
      dz2     :     0.012287  d :     0.071883
      dxz     :     0.030658
      dyz     :     0.001880
      dx2y2   :     0.020623
      dxy     :     0.006435
      f0      :     0.002507  f :     0.016855
      f+1     :     0.006275
      f-1     :     0.000389
      f+2     :     0.003180
      f-2     :     0.000584
      f+3     :     0.002218
      f-3     :     0.001703
 71 H s       :     0.622806  s :     0.622806
      pz      :     0.164515  p :     0.373423
      px      :     0.098487
      py      :     0.110421
      dz2     :     0.029294  d :     0.094824
      dxz     :     0.022385
      dyz     :     0.021979
      dx2y2   :     0.009323
      dxy     :     0.011844
 72 H s       :     0.642360  s :     0.642360
      pz      :     0.121963  p :     0.416523
      px      :     0.163936
      py      :     0.130624
      dz2     :     0.010340  d :     0.112546
      dxz     :     0.036301
      dyz     :     0.003539
      dx2y2   :     0.023983
      dxy     :     0.038383
 73 O s       :     3.193408  s :     3.193408
      pz      :     1.474503  p :     4.420566
      px      :     1.587820
      py      :     1.358244
      dz2     :     0.005614  d :     0.086513
      dxz     :     0.022598
      dyz     :     0.032751
      dx2y2   :     0.013143
      dxy     :     0.012407
      f0      :     0.002309  f :     0.020049
      f+1     :     0.002354
      f-1     :     0.003744
      f+2     :     0.004237
      f-2     :     0.004302
      f+3     :     0.000468
      f-3     :     0.002633
 74 H s       :     0.628587  s :     0.628587
      pz      :     0.134106  p :     0.419592
      px      :     0.120815
      py      :     0.164670
      dz2     :     0.015907  d :     0.108670
      dxz     :     0.008671
      dyz     :     0.032366
      dx2y2   :     0.022486
      dxy     :     0.029241
 75 H s       :     0.600848  s :     0.600848
      pz      :     0.140998  p :     0.343406
      px      :     0.113963
      py      :     0.088444
      dz2     :     0.025430  d :     0.090144
      dxz     :     0.020927
      dyz     :     0.018962
      dx2y2   :     0.014098
      dxy     :     0.010727
 76 O s       :     3.205120  s :     3.205120
      pz      :     1.414519  p :     4.502929
      px      :     1.642634
      py      :     1.445776
      dz2     :     0.023086  d :     0.061943
      dxz     :     0.009531
      dyz     :     0.008707
      dx2y2   :     0.018097
      dxy     :     0.002523
      f0      :     0.003560  f :     0.016450
      f+1     :     0.003456
      f-1     :     0.002505
      f+2     :     0.002452
      f-2     :     0.000327
      f+3     :     0.000468
      f-3     :     0.003682
 77 H s       :     0.633529  s :     0.633529
      pz      :     0.093166  p :     0.396232
      px      :     0.117598
      py      :     0.185468
      dz2     :     0.013489  d :     0.103640
      dxz     :     0.002793
      dyz     :     0.027174
      dx2y2   :     0.025871
      dxy     :     0.034313
 78 H s       :     0.616487  s :     0.616487
      pz      :     0.161100  p :     0.365702
      px      :     0.121565
      py      :     0.083037
      dz2     :     0.033384  d :     0.095420
      dxz     :     0.029032
      dyz     :     0.023393
      dx2y2   :     0.005516
      dxy     :     0.004095
 79 O s       :     3.237165  s :     3.237165
      pz      :     1.521066  p :     4.522331
      px      :     1.624426
      py      :     1.376839
      dz2     :     0.010104  d :     0.058290
      dxz     :     0.011789
      dyz     :     0.013067
      dx2y2   :     0.017732
      dxy     :     0.005598
      f0      :     0.002154  f :     0.018243
      f+1     :     0.003579
      f-1     :     0.003436
      f+2     :     0.003328
      f-2     :     0.001998
      f+3     :     0.000476
      f-3     :     0.003271
 80 H s       :     0.604148  s :     0.604148
      pz      :     0.154618  p :     0.358675
      px      :     0.120854
      py      :     0.083203
      dz2     :     0.030705  d :     0.093384
      dxz     :     0.025012
      dyz     :     0.018069
      dx2y2   :     0.011328
      dxy     :     0.008270
 81 H s       :     0.616762  s :     0.616762
      pz      :     0.110659  p :     0.373033
      px      :     0.105019
      py      :     0.157355
      dz2     :     0.009738  d :     0.097376
      dxz     :     0.002967
      dyz     :     0.031462
      dx2y2   :     0.023063
      dxy     :     0.030146
 82 O s       :     3.214847  s :     3.214847
      pz      :     1.525167  p :     4.504045
      px      :     1.378730
      py      :     1.600148
      dz2     :     0.014987  d :     0.065450
      dxz     :     0.004657
      dyz     :     0.017662
      dx2y2   :     0.025441
      dxy     :     0.002702
      f0      :     0.000609  f :     0.017785
      f+1     :     0.003649
      f-1     :     0.004326
      f+2     :     0.002969
      f-2     :     0.000830
      f+3     :     0.004893
      f-3     :     0.000511
 83 H s       :     0.600761  s :     0.600761
      pz      :     0.089065  p :     0.406315
      px      :     0.221287
      py      :     0.095962
      dz2     :     0.007818  d :     0.088347
      dxz     :     0.027599
      dyz     :     0.000125
      dx2y2   :     0.023696
      dxy     :     0.029109
 84 H s       :     0.643055  s :     0.643055
      pz      :     0.167589  p :     0.414341
      px      :     0.097312
      py      :     0.149439
      dz2     :     0.036356  d :     0.109855
      dxz     :     0.020424
      dyz     :     0.027987
      dx2y2   :     0.014139
      dxy     :     0.010950
 85 O s       :     3.192335  s :     3.192335
      pz      :     1.425003  p :     4.375504
      px      :     1.428688
      py      :     1.521813
      dz2     :     0.005037  d :     0.123031
      dxz     :     0.048371
      dyz     :     0.023488
      dx2y2   :     0.024567
      dxy     :     0.021568
      f0      :     0.003151  f :     0.022560
      f+1     :     0.000841
      f-1     :     0.002039
      f+2     :     0.005001
      f-2     :     0.005855
      f+3     :     0.002607
      f-3     :     0.003066
 86 H s       :     0.599345  s :     0.599345
      pz      :     0.118365  p :     0.345910
      px      :     0.089090
      py      :     0.138456
      dz2     :     0.023175  d :     0.091620
      dxz     :     0.013748
      dyz     :     0.023575
      dx2y2   :     0.015986
      dxy     :     0.015137
 87 H s       :     0.601197  s :     0.601197
      pz      :     0.115231  p :     0.431276
      px      :     0.186768
      py      :     0.129277
      dz2     :     0.019208  d :     0.100570
      dxz     :     0.018566
      dyz     :     0.015522
      dx2y2   :     0.023949
      dxy     :     0.023326
 88 O s       :     3.190986  s :     3.190986
      pz      :     1.486250  p :     4.463935
      px      :     1.462143
      py      :     1.515542
      dz2     :     0.008799  d :     0.072950
      dxz     :     0.009530
      dyz     :     0.024610
      dx2y2   :     0.022659
      dxy     :     0.007352
      f0      :     0.001229  f :     0.015838
      f+1     :     0.001501
      f-1     :     0.003046
      f+2     :     0.004681
      f-2     :     0.000422
      f+3     :     0.002819
      f-3     :     0.002139
 89 H s       :     0.621599  s :     0.621599
      pz      :     0.140242  p :     0.367134
      px      :     0.086945
      py      :     0.139948
      dz2     :     0.027974  d :     0.095111
      dxz     :     0.014728
      dyz     :     0.024463
      dx2y2   :     0.014234
      dxy     :     0.013711
 90 H s       :     0.624676  s :     0.624676
      pz      :     0.108782  p :     0.422661
      px      :     0.205327
      py      :     0.108553
      dz2     :     0.014351  d :     0.103550
      dxz     :     0.027889
      dyz     :     0.004971
      dx2y2   :     0.027832
      dxy     :     0.028507
 91 O s       :     3.226803  s :     3.226803
      pz      :     1.395992  p :     4.531198
      px      :     1.637420
      py      :     1.497786
      dz2     :     0.036861  d :     0.077534
      dxz     :     0.008177
      dyz     :     0.011702
      dx2y2   :     0.009265
      dxy     :     0.011528
      f0      :     0.006277  f :     0.018063
      f+1     :     0.001507
      f-1     :     0.004529
      f+2     :     0.001098
      f-2     :     0.000661
      f+3     :     0.003293
      f-3     :     0.000698
 92 H s       :     0.594950  s :     0.594950
      pz      :     0.240772  p :     0.445886
      px      :     0.108543
      py      :     0.096571
      dz2     :     0.032038  d :     0.095114
      dxz     :     0.030142
      dyz     :     0.030366
      dx2y2   :     0.000923
      dxy     :     0.001646
 93 H s       :     0.628645  s :     0.628645
      pz      :     0.087120  p :     0.387403
      px      :     0.122650
      py      :     0.177633
      dz2     :     0.012589  d :     0.098181
      dxz     :     0.006061
      dyz     :     0.021448
      dx2y2   :     0.029656
      dxy     :     0.028426
 94 O s       :     3.178107  s :     3.178107
      pz      :     1.457901  p :     4.413049
      px      :     1.534457
      py      :     1.420690
      dz2     :     0.019508  d :     0.096084
      dxz     :     0.028287
      dyz     :     0.019067
      dx2y2   :     0.004298
      dxy     :     0.024923
      f0      :     0.000575  f :     0.021125
      f+1     :     0.005131
      f-1     :     0.004272
      f+2     :     0.001423
      f-2     :     0.004658
      f+3     :     0.003062
      f-3     :     0.002004
 95 H s       :     0.622046  s :     0.622046
      pz      :     0.093337  p :     0.374197
      px      :     0.146150
      py      :     0.134710
      dz2     :     0.010530  d :     0.100318
      dxz     :     0.013133
      dyz     :     0.017817
      dx2y2   :     0.032424
      dxy     :     0.026413
 96 H s       :     0.614650  s :     0.614650
      pz      :     0.170866  p :     0.406362
      px      :     0.121116
      py      :     0.114380
      dz2     :     0.030521  d :     0.095298
      dxz     :     0.021345
      dyz     :     0.020063
      dx2y2   :     0.010326
      dxy     :     0.013044
 97 O s       :     3.233872  s :     3.233872
      pz      :     1.650060  p :     4.466129
      px      :     1.480489
      py      :     1.335581
      dz2     :     0.015784  d :     0.077158
      dxz     :     0.006256
      dyz     :     0.010858
      dx2y2   :     0.030596
      dxy     :     0.013663
      f0      :     0.001368  f :     0.019014
      f+1     :     0.001013
      f-1     :     0.003655
      f+2     :     0.001197
      f-2     :     0.000801
      f+3     :     0.004488
      f-3     :     0.006492
 98 H s       :     0.604689  s :     0.604689
      pz      :     0.109504  p :     0.358546
      px      :     0.167255
      py      :     0.081787
      dz2     :     0.010610  d :     0.094387
      dxz     :     0.027837
      dyz     :     0.005562
      dx2y2   :     0.029472
      dxy     :     0.020906
 99 H s       :     0.622182  s :     0.622182
      pz      :     0.104770  p :     0.357480
      px      :     0.095268
      py      :     0.157442
      dz2     :     0.008083  d :     0.093109
      dxz     :     0.000928
      dyz     :     0.031473
      dx2y2   :     0.022592
      dxy     :     0.030033
100 O s       :     3.178826  s :     3.178826
      pz      :     1.509325  p :     4.424475
      px      :     1.293268
      py      :     1.621882
      dz2     :     0.026681  d :     0.114195
      dxz     :     0.040191
      dyz     :     0.012591
      dx2y2   :     0.019879
      dxy     :     0.014853
      f0      :     0.003624  f :     0.020713
      f+1     :     0.003669
      f-1     :     0.001892
      f+2     :     0.003979
      f-2     :     0.003676
      f+3     :     0.000815
      f-3     :     0.003059
101 H s       :     0.618509  s :     0.618509
      pz      :     0.196859  p :     0.508902
      px      :     0.175755
      py      :     0.136288
      dz2     :     0.030217  d :     0.111266
      dxz     :     0.024585
      dyz     :     0.019710
      dx2y2   :     0.016616
      dxy     :     0.020138
102 H s       :     0.603516  s :     0.603516
      pz      :     0.095622  p :     0.326236
      px      :     0.126745
      py      :     0.103868
      dz2     :     0.009477  d :     0.084991
      dxz     :     0.025683
      dyz     :     0.005058
      dx2y2   :     0.020059
      dxy     :     0.024714
103 O s       :     3.165132  s :     3.165132
      pz      :     1.512817  p :     4.390903
      px      :     1.466573
      py      :     1.411513
      dz2     :     0.012125  d :     0.092407
      dxz     :     0.030722
      dyz     :     0.013602
      dx2y2   :     0.020335
      dxy     :     0.015624
      f0      :     0.002398  f :     0.019839
      f+1     :     0.002533
      f-1     :     0.000760
      f+2     :     0.006298
      f-2     :     0.003012
      f+3     :     0.001954
      f-3     :     0.002883
104 H s       :     0.611044  s :     0.611044
      pz      :     0.118756  p :     0.381336
      px      :     0.097127
      py      :     0.165453
      dz2     :     0.012912  d :     0.102350
      dxz     :     0.005887
      dyz     :     0.030940
      dx2y2   :     0.026125
      dxy     :     0.026487
105 H s       :     0.636186  s :     0.636186
      pz      :     0.150373  p :     0.419723
      px      :     0.164934
      py      :     0.104416
      dz2     :     0.025341  d :     0.110609
      dxz     :     0.027717
      dyz     :     0.012512
      dx2y2   :     0.024011
      dxy     :     0.021028
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622 Q 
623 Q 
624 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      6.1124     6.0000    -0.1124     3.5939     3.5939    -0.0000
  1 H      0.8819     1.0000     0.1181     0.9774     0.9774    -0.0000
  2 H      0.7821     1.0000     0.2179     0.9705     0.9705    -0.0000
  3 C      6.3018     6.0000    -0.3018     3.6454     3.6454     0.0000
  4 H      0.8980     1.0000     0.1020     1.0851     1.0851     0.0000
  5 H      0.7602     1.0000     0.2398     0.8535     0.8535     0.0000
  6 C      6.0462     6.0000    -0.0462     3.1135     3.1135     0.0000
  7 H      0.8375     1.0000     0.1625     0.9978     0.9978     0.0000
  8 H      0.7750     1.0000     0.2250     0.9139     0.9139     0.0000
  9 C      6.5132     6.0000    -0.5132     3.7540     3.7540     0.0000
 10 H      0.7629     1.0000     0.2371     0.9116     0.9116     0.0000
 11 H      0.8267     1.0000     0.1733     0.9761     0.9761     0.0000
 12 O      8.4050     8.0000    -0.4050     1.8365     1.8365     0.0000
 13 H      0.7554     1.0000     0.2446     0.9861     0.9861    -0.0000
 14 O      8.6006     8.0000    -0.6006     1.8457     1.8457     0.0000
 15 H      0.7251     1.0000     0.2749     0.9542     0.9542    -0.0000
 16 O      8.5653     8.0000    -0.5653     2.0940     2.0940    -0.0000
 17 H      0.7545     1.0000     0.2455     0.9622     0.9622    -0.0000
 18 H      0.6958     1.0000     0.3042     0.9363     0.9363     0.0000
 19 O      8.5374     8.0000    -0.5374     1.9901     1.9901     0.0000
 20 H      0.7047     1.0000     0.2953     0.9397     0.9397     0.0000
 21 H      0.7908     1.0000     0.2092     1.0027     1.0027     0.0000
 22 O      8.5393     8.0000    -0.5393     2.0227     2.0227    -0.0000
 23 H      0.7721     1.0000     0.2279     1.0130     1.0130    -0.0000
 24 H      0.7170     1.0000     0.2830     0.9414     0.9414    -0.0000
 25 O      8.6410     8.0000    -0.6410     2.0125     2.0125    -0.0000
 26 H      0.6921     1.0000     0.3079     0.9190     0.9190     0.0000
 27 H      0.6722     1.0000     0.3278     0.8989     0.8989     0.0000
 28 O      8.5180     8.0000    -0.5180     2.0409     2.0409    -0.0000
 29 H      0.6573     1.0000     0.3427     0.9113     0.9113    -0.0000
 30 H      0.7782     1.0000     0.2218     1.0060     1.0060    -0.0000
 31 O      8.5008     8.0000    -0.5008     1.9186     1.9186     0.0000
 32 H      0.7892     1.0000     0.2108     0.9870     0.9870     0.0000
 33 H      0.6992     1.0000     0.3008     0.9350     0.9350     0.0000
 34 O      8.6603     8.0000    -0.6603     1.8361     1.8361     0.0000
 35 H      0.6548     1.0000     0.3452     0.9358     0.9358    -0.0000
 36 H      0.7108     1.0000     0.2892     0.9715     0.9715     0.0000
 37 O      8.4812     8.0000    -0.4812     1.9533     1.9533     0.0000
 38 H      0.7923     1.0000     0.2077     0.9923     0.9923     0.0000
 39 H      0.6987     1.0000     0.3013     0.9321     0.9321    -0.0000
 40 O      8.5575     8.0000    -0.5575     1.9337     1.9337     0.0000
 41 H      0.6632     1.0000     0.3368     0.9472     0.9472    -0.0000
 42 H      0.8179     1.0000     0.1821     1.0356     1.0356    -0.0000
 43 O      8.5838     8.0000    -0.5838     1.8303     1.8303     0.0000
 44 H      0.7712     1.0000     0.2288     1.0036     1.0036     0.0000
 45 H      0.7097     1.0000     0.2903     0.9824     0.9824     0.0000
 46 O      8.6024     8.0000    -0.6024     1.9147     1.9147    -0.0000
 47 H      0.6631     1.0000     0.3369     0.9189     0.9189     0.0000
 48 H      0.7090     1.0000     0.2910     0.9387     0.9387     0.0000
 49 O      8.5863     8.0000    -0.5863     1.9370     1.9370     0.0000
 50 H      0.7017     1.0000     0.2983     0.9157     0.9157    -0.0000
 51 H      0.7008     1.0000     0.2992     0.9474     0.9474    -0.0000
 52 O      8.6722     8.0000    -0.6722     1.8548     1.8548    -0.0000
 53 H      0.6796     1.0000     0.3204     0.9087     0.9087    -0.0000
 54 H      0.6687     1.0000     0.3313     0.9248     0.9248    -0.0000
 55 O      8.6217     8.0000    -0.6217     1.8587     1.8587    -0.0000
 56 H      0.7151     1.0000     0.2849     0.9849     0.9849    -0.0000
 57 H      0.6705     1.0000     0.3295     0.9120     0.9120    -0.0000
 58 O      8.5506     8.0000    -0.5506     1.8649     1.8649     0.0000
 59 H      0.7001     1.0000     0.2999     0.9509     0.9509     0.0000
 60 H      0.7812     1.0000     0.2188     1.0441     1.0441     0.0000
 61 O      8.6245     8.0000    -0.6245     1.8718     1.8718    -0.0000
 62 H      0.6716     1.0000     0.3284     0.9129     0.9129    -0.0000
 63 H      0.6513     1.0000     0.3487     0.8857     0.8857    -0.0000
 64 O      8.6524     8.0000    -0.6524     1.8834     1.8834    -0.0000
 65 H      0.6367     1.0000     0.3633     0.9114     0.9114     0.0000
 66 H      0.6733     1.0000     0.3267     0.9370     0.9370    -0.0000
 67 O      8.5992     8.0000    -0.5992     1.8612     1.8612    -0.0000
 68 H      0.7274     1.0000     0.2726     0.9702     0.9702     0.0000
 69 H      0.7038     1.0000     0.2962     0.9682     0.9682    -0.0000
 70 O      8.5275     8.0000    -0.5275     1.8650     1.8650    -0.0000
 71 H      0.6967     1.0000     0.3033     0.9502     0.9502    -0.0000
 72 H      0.7655     1.0000     0.2345     0.9867     0.9867    -0.0000
 73 O      8.5334     8.0000    -0.5334     1.9236     1.9236     0.0000
 74 H      0.7804     1.0000     0.2196     0.9674     0.9674     0.0000
 75 H      0.6727     1.0000     0.3273     0.9238     0.9238     0.0000
 76 O      8.6006     8.0000    -0.6006     1.8048     1.8048     0.0000
 77 H      0.7696     1.0000     0.2304     1.0051     1.0051    -0.0000
 78 H      0.6390     1.0000     0.3610     0.8851     0.8851     0.0000
 79 O      8.6236     8.0000    -0.6236     1.8310     1.8310    -0.0000
 80 H      0.6817     1.0000     0.3183     0.9063     0.9063     0.0000
 81 H      0.6875     1.0000     0.3125     0.9189     0.9189    -0.0000
 82 O      8.5594     8.0000    -0.5594     1.8689     1.8689    -0.0000
 83 H      0.6950     1.0000     0.3050     0.9295     0.9295     0.0000
 84 H      0.7519     1.0000     0.2481     0.9942     0.9942    -0.0000
 85 O      8.5743     8.0000    -0.5743     1.8976     1.8976     0.0000
 86 H      0.6701     1.0000     0.3299     0.9164     0.9164     0.0000
 87 H      0.7345     1.0000     0.2655     0.9801     0.9801     0.0000
 88 O      8.6015     8.0000    -0.6015     1.8919     1.8919    -0.0000
 89 H      0.6873     1.0000     0.3127     0.9238     0.9238     0.0000
 90 H      0.7512     1.0000     0.2488     0.9631     0.9631    -0.0000
 91 O      8.5625     8.0000    -0.5625     1.8992     1.8992    -0.0000
 92 H      0.7006     1.0000     0.2994     0.9807     0.9807    -0.0000
 93 H      0.7700     1.0000     0.2300     1.0376     1.0376     0.0000
 94 O      8.5876     8.0000    -0.5876     1.9693     1.9693    -0.0000
 95 H      0.6684     1.0000     0.3316     0.8942     0.8942    -0.0000
 96 H      0.6909     1.0000     0.3091     0.9019     0.9019     0.0000
 97 O      8.5800     8.0000    -0.5800     1.9019     1.9019     0.0000
 98 H      0.6620     1.0000     0.3380     0.9136     0.9136     0.0000
 99 H      0.7316     1.0000     0.2684     0.9705     0.9705    -0.0000
100 O      8.5430     8.0000    -0.5430     1.8539     1.8539     0.0000
101 H      0.7583     1.0000     0.2417     0.9667     0.9667     0.0000
102 H      0.6869     1.0000     0.3131     0.9356     0.9356    -0.0000
103 O      8.4871     8.0000    -0.4871     1.9484     1.9484    -0.0000
104 H      0.7024     1.0000     0.2976     0.9371     0.9371     0.0000
105 H      0.7918     1.0000     0.2082     1.0358     1.0358    -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
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483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0602 B(  0-C ,  2-H ) :   1.0277 B(  0-C ,  3-C ) :   0.7286 
B(  0-C , 14-O ) :   0.7991 B(  0-C , 34-O ) :  -0.1254 B(  3-C ,  4-H ) :   1.0344 
B(  3-C ,  5-H ) :   0.9836 B(  3-C ,  6-C ) :   0.7919 B(  3-C , 34-O ) :   0.2366 
B(  6-C ,  7-H ) :   0.9701 B(  6-C ,  8-H ) :   0.9764 B(  6-C ,  9-C ) :   0.5352 
B(  6-C , 11-H ) :  -0.1007 B(  9-C , 10-H ) :   1.0184 B(  9-C , 11-H ) :   1.0733 
B(  9-C , 12-O ) :   0.8723 B( 12-O , 13-H ) :   0.9567 B( 14-O , 15-H ) :   0.9258 
B( 16-O , 17-H ) :   0.9754 B( 16-O , 18-H ) :   0.9328 B( 19-O , 20-H ) :   0.9197 
B( 19-O , 21-H ) :   0.9806 B( 22-O , 23-H ) :   0.9513 B( 22-O , 24-H ) :   0.9255 
B( 25-O , 26-H ) :   0.9248 B( 25-O , 27-H ) :   0.8559 B( 28-O , 29-H ) :   0.8763 
B( 28-O , 30-H ) :   0.9685 B( 31-O , 32-H ) :   0.9181 B( 31-O , 33-H ) :   0.9304 
B( 34-O , 35-H ) :   0.9174 B( 34-O , 36-H ) :   0.8869 B( 37-O , 38-H ) :   0.9690 
B( 37-O , 39-H ) :   0.8983 B( 40-O , 41-H ) :   0.8728 B( 40-O , 42-H ) :   1.0086 
B( 43-O , 44-H ) :   0.9419 B( 43-O , 45-H ) :   0.9034 B( 46-O , 47-H ) :   0.9119 
B( 46-O , 48-H ) :   0.9351 B( 49-O , 50-H ) :   0.8712 B( 49-O , 51-H ) :   0.9405 
B( 52-O , 53-H ) :   0.8655 B( 52-O , 54-H ) :   0.9235 B( 55-O , 56-H ) :   0.9356 
B( 55-O , 57-H ) :   0.8994 B( 58-O , 59-H ) :   0.9314 B( 58-O , 60-H ) :   0.9268 
B( 61-O , 62-H ) :   0.8674 B( 61-O , 63-H ) :   0.8702 B( 64-O , 65-H ) :   0.8979 
B( 64-O , 66-H ) :   0.9268 B( 67-O , 68-H ) :   0.9611 B( 67-O , 69-H ) :   0.8731 
B( 70-O , 71-H ) :   0.8852 B( 70-O , 72-H ) :   0.9724 B( 73-O , 74-H ) :   0.9555 
B( 73-O , 75-H ) :   0.9141 B( 76-O , 77-H ) :   0.9510 B( 76-O , 78-H ) :   0.8676 
B( 79-O , 80-H ) :   0.9089 B( 79-O , 81-H ) :   0.9063 B( 82-O , 83-H ) :   0.8566 
B( 82-O , 84-H ) :   0.9807 B( 85-O , 86-H ) :   0.9056 B( 85-O , 87-H ) :   0.9130 
B( 88-O , 89-H ) :   0.9289 B( 88-O , 90-H ) :   0.9055 B( 91-O , 92-H ) :   0.9072 
B( 91-O , 93-H ) :   1.0006 B( 94-O , 95-H ) :   0.8946 B( 94-O , 96-H ) :   0.8836 
B( 97-O , 98-H ) :   0.9062 B( 97-O , 99-H ) :   0.9601 B(100-O ,101-H ) :   0.9001 
B(100-O ,102-H ) :   0.9223 B(103-O ,104-H ) :   0.9270 B(103-O ,105-H ) :   0.9772 


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

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

Total SCF time: 0 days 0 hours 10 min 50 sec 

Total time                  ....     650.762 sec
Sum of individual times     ....     632.542 sec  ( 97.2%)

Fock matrix formation       ....     562.761 sec  ( 86.5%)
  Split-RI-J                ....      46.762 sec  (  8.3% of F)
  Chain of spheres X        ....     474.719 sec  ( 84.4% of F)
  XC integration            ....      32.745 sec  (  5.8% of F)
    Basis function eval.    ....       6.195 sec  ( 18.9% of XC)
    Density eval.           ....      13.351 sec  ( 40.8% of XC)
    XC-Functional eval.     ....       0.300 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.087 sec  ( 24.7% of XC)
Diagonalization             ....      11.172 sec  (  1.7%)
Density matrix formation    ....       2.036 sec  (  0.3%)
Population analysis         ....       3.515 sec  (  0.5%)
Initial guess               ....       5.789 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.026 sec  (  1.8%)
SOSCF solution              ....      11.630 sec  (  1.8%)
Grid generation             ....      23.612 sec  (  3.6%)

Maximum memory used throughout the entire SCF-calculation: 1109.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2769.628447044016
-------------------------   --------------------



           ************************************************************
           *        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                  ...  625
Basis set dimensions             ... 2636
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 26.7 sec)
RI-J gradient            (SHARK) ... done ( 11.1 sec)
COSX-gradient                    ... done (138.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1557 FIXED CARTESIAN COORDINATES
   1   C   :   -0.027554850    0.019079101    0.026487448
   2   H   :    0.029690408   -0.008273811   -0.000882269
   3   H   :   -0.012784002   -0.000834339   -0.009701613
   4   C   :    0.026567199    0.038823629   -0.003917001
   5   H   :   -0.005020428   -0.012122697    0.015103838
   6   H   :    0.005572920   -0.003526241   -0.004971670
   7   C   :   -0.012308685    0.015371596   -0.022490601
   8   H   :   -0.002761257   -0.008146815    0.003922545
   9   H   :   -0.006386128   -0.012626060    0.002799783
  10   C   :   -0.040900732    0.002859104   -0.000375679
  11   H   :    0.041317551   -0.004049062    0.004116959
  12   H   :   -0.007759594    0.000971185    0.008505846
  13   O   :    0.008699605    0.020510965    0.003726562
  14   H   :   -0.004631624   -0.020187307   -0.006493211
  15   O   :    0.002069345   -0.035678031   -0.016059044
  16   H   :   -0.000514139    0.004939365   -0.000960917
  17   O   :   -0.002269217    0.027035082    0.003208701
  18   H   :    0.006380572   -0.013467832    0.001957088
  19   H   :    0.002257285   -0.007884562   -0.001938816
  20   O   :   -0.007481901    0.017408735   -0.012411248
  21   H   :   -0.012081684    0.008823040    0.004479407
  22   H   :    0.019602798   -0.025384250    0.009562879
  23   O   :   -0.004061459   -0.004832104   -0.002275899
  24   H   :    0.001524187    0.003351962    0.003500622
  25   H   :    0.008334350    0.008777959   -0.002799064
  26   O   :   -0.003658515   -0.003335848    0.019630653
  27   H   :    0.003024156    0.008138906   -0.007514404
  28   H   :    0.006041642    0.004142436   -0.004786609
  29   O   :   -0.007954342   -0.030611950   -0.033806129
  30   H   :    0.001478275    0.028215432    0.010317438
  31   H   :    0.007741896   -0.005855576    0.009365060
  32   O   :    0.009795118    0.002902083    0.012037282
  33   H   :   -0.006163942    0.002784285   -0.008036846
  34   H   :    0.005650126   -0.001153014   -0.004297023
  35   O   :   -0.017664858   -0.021440659   -0.007435038
  36   H   :   -0.002352670    0.019566373    0.011519948
  37   H   :    0.002086992   -0.004775581   -0.003874546
  38   O   :   -0.002102841   -0.014523533    0.002477185
  39   H   :    0.002870776    0.028292213    0.005668935
  40   H   :    0.003776787   -0.010097562   -0.002830264
  41   O   :   -0.010238572   -0.008763678    0.086673434
  42   H   :   -0.018247830   -0.004256101   -0.025448129
  43   H   :    0.017233365    0.018673211   -0.060594369
  44   O   :    0.011706242    0.024636609    0.002485492
  45   H   :   -0.022138041   -0.011678672    0.029193561
  46   H   :    0.004833182    0.006368620   -0.017249002
  47   O   :    0.011327536    0.014872218    0.000697103
  48   H   :   -0.001014051    0.001707065    0.003593540
  49   H   :   -0.005206493   -0.004896026    0.002882016
  50   O   :    0.021718607   -0.048950675    0.007363682
  51   H   :   -0.028071988    0.015443628    0.000994941
  52   H   :    0.000059725    0.021504623   -0.009283423
  53   O   :    0.006023208   -0.001056093   -0.006828655
  54   H   :    0.000117487   -0.006227698    0.013956070
  55   H   :   -0.001025324    0.014685350    0.008147915
  56   O   :   -0.016246151   -0.000986096   -0.000533150
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 617   Q   :   -0.208534906    0.130338267    0.122502748
 618   Q   :    0.136484687   -0.253661327    0.107601196
 619   Q   :    0.072534106    0.125146484   -0.220379904
 620   Q   :   -0.251374150    0.102021653    0.078764777
 621   Q   :    0.245025715    0.045978784    0.172529750
 622   Q   :    0.016150379   -0.142919695   -0.254945359
 623   Q   :   -0.113164411    0.166062930   -0.225299390
 624   Q   :   -0.097189170   -0.281664515    0.043342481
 625   Q   :    0.219890577    0.126959360    0.177459280

Difference to translation invariance:
           :   -0.0001244513   -0.0000668314    0.0001346886

Difference to rotation invariance:
           :    0.0064417942   -0.0094996129    0.0049784201

Norm of the cartesian gradient     ...    6.2591517826
RMS gradient                       ...    0.1445489187
MAX gradient                       ...    0.3329664998

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

Total SCF gradient time            ...      216.254 sec

One electron gradient       ....      26.708 sec  ( 12.4%)
RI-J Coulomb gradient       ....      11.073 sec  (  5.1%)
COSX gradient               ....     138.075 sec  ( 63.8%)
XC gradient                 ....      16.577 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 808.1 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                                         ... final035.orca.gbw
Electron density                                ... final035.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (17.685409, 20.232139 20.081317)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.74361       1.96782      -1.48147
Nuclear contribution   :     -7.69719       8.59535      -3.90114
                        -----------------------------------------
Total Dipole Moment    :     -6.95359      10.56317      -5.38261
                        -----------------------------------------
Magnitude (a.u.)       :     13.74429
Magnitude (Debye)      :     34.93521



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001784     0.001665     0.001307 
Rotational constants in MHz :    53.481486    49.927436    39.178617 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -3.843192    -2.100752    13.027750 
x,y,z [Debye]:    -9.768618    -5.339687    33.113908 

 

Timings for individual modules:

Sum of individual times         ...      890.134 sec (=  14.836 min)
GTO integral calculation        ...       13.413 sec (=   0.224 min)   1.5 %
SCF iterations                  ...      655.673 sec (=  10.928 min)  73.7 %
SCF Gradient evaluation         ...      221.048 sec (=   3.684 min)  24.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 14 minutes 58 seconds 70 msec
