
                                 *****************
                                 * 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 = final059.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  11.25  10.16  12.46  #1
| 28>   H  12.24  9.83  12.83  #2
| 29>   H  10.98  9.42  11.67  #3
| 30>   C  11.21  11.49  11.81  #4
| 31>   H  10.35  12.12  12.04  #5
| 32>   H  11.99  12.11  12.28  #6
| 33>   C  11.5  11.48  10.34  #7
| 34>   H  12.41  10.88  10.2  #8
| 35>   H  11.78  12.47  9.87  #9
| 36>   C  10.2  11.06  9.63  #10
| 37>   H  9.37  11.84  9.63  #11
| 38>   H  9.8  10.23  10.14  #12
| 39>   O  10.37  10.66  8.28  #13
| 40>   H  10.75  9.82  8.19  #14
| 41>   O  10.36  10.12  13.59  #15
| 42>   H  9.83  9.31  13.46  #16
| 43>   O  12.29  13.6  7.3  #17
| 44>   H  11.76  12.96  6.8  #18
| 45>   H  11.7  14.02  7.96  #19
| 46>   O  13.93  7.84  10.28  #20
| 47>   H  14.27  8.77  10.39  #21
| 48>   H  12.98  7.91  10.04  #22
| 49>   O  13.97  11.2  7.79  #23
| 50>   H  13.84  10.36  7.33  #24
| 51>   H  13.21  11.74  7.46  #25
| 52>   O  6.83  9.9  10.12  #26
| 53>   H  5.95  9.48  10.25  #27
| 54>   H  7.51  9.3  10.46  #28
| 55>   O  11.71  11.6  15.7  #29
| 56>   H  11.23  10.99  15.2  #30
| 57>   H  12.43  11.1  16.13  #31
| 58>   O  6.45  11.7  12.87  #32
| 59>   H  5.51  11.38  13.12  #33
| 60>   H  6.67  11.16  12.13  #34
| 61>   O  7.7  8.88  7.78  #35
| 62>   H  7.35  9.5  8.39  #36
| 63>   H  7.31  9.04  6.89  #37
| 64>   O  9.13  12.41  16.96  #38
| 65>   H  8.93  13.38  17.09  #39
| 66>   H  9.91  12.33  16.51  #40
| 67>   O  11.21  10.93  18.74  #41
| 68>   H  10.85  11.33  17.92  #42
| 69>   H  11.66  11.54  19.29  #43
| 70>   O  15.25  10.31  9.97  #44
| 71>   H  14.67  10.55  9.19  #45
| 72>   H  14.93  10.88  10.66  #46
| 73>   O  10.56  11.72  5.77  #47
| 74>   H  10.08  11.16  6.4  #48
| 75>   H  9.87  12.22  5.33  #49
| 76>   O  14.28  15.41  6  #50
| 77>   H  14.8  14.58  6.08  #51
| 78>   H  13.51  15.18  6.46  #52
| 79>   O  10.91  7.93  9.46  #53
| 80>   H  10.8  7.21  8.79  #54
| 81>   H  10.16  8.02  10.03  #55
| 82>   O  15.73  6.03  8.99  #56
| 83>   H  15.46  6.72  9.53  #57
| 84>   H  15.59  5.12  9.41  #58
| 85>   O  13.98  12.23  14.19  #59
| 86>   H  13.19  12.42  14.71  #60
| 87>   H  14.18  11.3  14.39  #61
| 88>   O  10.96  15.06  8.92  #62
| 89>   H  10.7  14.86  9.85  #63
| 90>   H  10.58  15.93  8.92  #64
| 91>   O  13.55  10.03  17.39  #65
| 92>   H  12.7  10.1  17.83  #66
| 93>   H  14.1  10.83  17.66  #67
| 94>   O  13.54  14.99  13.16  #68
| 95>   H  13.1  15.03  12.31  #69
| 96>   H  13.82  14.07  13.33  #70
| 97>   O  6.2  12.4  8.57  #71
| 98>   H  6.08  13.29  9  #72
| 99>   H  6.53  11.91  9.35  #73
|100>   O  4.14  8.54  10.13  #74
|101>   H  3.49  9.06  9.67  #75
|102>   H  4.4  7.85  9.5  #76
|103>   O  8.43  7.7  10.98  #77
|104>   H  8.49  7.17  11.79  #78
|105>   H  7.9  7.08  10.48  #79
|106>   O  13.49  7.19  14.6  #80
|107>   H  13.63  6.72  15.45  #81
|108>   H  12.68  7.65  14.76  #82
|109>   O  14.03  8.37  6.82  #83
|110>   H  13.83  7.67  7.37  #84
|111>   H  13.6  8.12  6  #85
|112>   O  15.59  12.89  6.31  #86
|113>   H  16.25  12.37  5.82  #87
|114>   H  15.18  12.25  6.86  #88
|115>   O  9.61  7.31  13.61  #89
|116>   H  9.21  7.55  14.46  #90
|117>   H  9.88  6.38  13.71  #91
|118>   O  13.96  5.91  12.21  #92
|119>   H  14.08  6.52  11.47  #93
|120>   H  13.63  6.37  13  #94
|121>   Q  0.6645  14.12$  1.64$  7.5$
|122>   Q  0.6645  13.34$  0.32$  7.49$
|123>   Q  -1.3290  13.46$  1.15$  7.34$
|124>   Q  0.6645  2.48$  7.06$  9.77$
|125>   Q  0.6645  1.39$  8.02$  10.18$
|126>   Q  -1.3290  1.71$  7.28$  9.98$
|127>   Q  0.6645  13.53$  18.75$  16.64$
|128>   Q  0.6645  13.08$  20.1$  16.92$
|129>   Q  -1.3290  13.3$  19.49$  16.42$
|130>   Q  0.6645  4.56$  13.78$  15.94$
|131>   Q  0.6645  4.11$  13.65$  14.31$
|132>   Q  -1.3290  4.04$  13.67$  15.21$
|133>   Q  0.6645  18.85$  6.22$  13.48$
|134>   Q  0.6645  17.89$  6.52$  14.58$
|135>   Q  -1.3290  18.16$  6.09$  13.92$
|136>   Q  0.6645  6.69$  5.04$  12.28$
|137>   Q  0.6645  7.85$  4.97$  13.27$
|138>   Q  -1.3290  7.55$  4.98$  12.49$
|139>   Q  0.6645  5.73$  11.42$  21.76$
|140>   Q  0.6645  6.52$  12.08$  20.64$
|141>   Q  -1.3290  5.84$  11.91$  21.08$
|142>   Q  0.6645  2.52$  14.95$  8.52$
|143>   Q  0.6645  3.15$  14.01$  7.57$
|144>   Q  -1.3290  2.61$  14.21$  8.2$
|145>   Q  0.6645  7.64$  3.96$  5.19$
|146>   Q  0.6645  6.41$  4.4$  5.97$
|147>   Q  -1.3290  7.01$  4.49$  5.43$
|148>   Q  0.6645  9.66$  2.61$  9.88$
|149>   Q  0.6645  9.19$  1.76$  10.98$
|150>   Q  -1.3290  9.61$  1.88$  10.29$
|151>   Q  0.6645  7.81$  10.8$  16.89$
|152>   Q  0.6645  7.77$  9.59$  17.82$
|153>   Q  -1.3290  7.52$  10.08$  17.19$
|154>   Q  0.6645  8.34$  12.5$  3.91$
|155>   Q  0.6645  9.06$  13.9$  4.09$
|156>   Q  -1.3290  8.63$  13.2$  4.31$
|157>   Q  0.6645  18.1$  18.12$  14.38$
|158>   Q  0.6645  17.26$  17.3$  13.41$
|159>   Q  -1.3290  17.98$  17.61$  13.73$
|160>   Q  0.6645  8.24$  1.88$  12.99$
|161>   Q  0.6645  7.82$  3.24$  12.18$
|162>   Q  -1.3290  7.95$  2.35$  12.31$
|163>   Q  0.6645  16.29$  8.82$  7.02$
|164>   Q  0.6645  17.71$  8.54$  7.01$
|165>   Q  -1.3290  17.05$  9.04$  6.99$
|166>   Q  0.6645  12.27$  14.36$  17.73$
|167>   Q  0.6645  12.51$  15.05$  16.38$
|168>   Q  -1.3290  12.73$  14.61$  17.07$
|169>   Q  0.6645  3.74$  14.04$  5.2$
|170>   Q  0.6645  4.62$  13.3$  6.26$
|171>   Q  -1.3290  4.16$  13.93$  5.94$
|172>   Q  0.6645  13.57$  17.6$  8.58$
|173>   Q  0.6645  12.17$  18.11$  7.64$
|174>   Q  -1.3290  12.97$  18.17$  8.1$
|175>   Q  0.6645  7.66$  7.16$  15.9$
|176>   Q  0.6645  7.88$  8.61$  16.21$
|177>   Q  -1.3290  8.1$  7.83$  15.92$
|178>   Q  0.6645  2.62$  9.55$  7.81$
|179>   Q  0.6645  1.31$  9.93$  8.34$
|180>   Q  -1.3290  2.12$  9.86$  8.42$
|181>   Q  0.6645  4.07$  3.98$  11.61$
|182>   Q  0.6645  2.98$  3.25$  12.44$
|183>   Q  -1.3290  3.47$  3.39$  11.74$
|184>   Q  0.6645  15.32$  4.79$  2.33$
|185>   Q  0.6645  15.38$  5.82$  1.2$
|186>   Q  -1.3290  15.71$  5.2$  1.7$
|187>   Q  0.6645  10.98$  4.18$  13.36$
|188>   Q  0.6645  11.26$  4.26$  14.8$
|189>   Q  -1.3290  10.83$  4.42$  14.13$
|190>   Q  0.6645  12.72$  6.09$  19.78$
|191>   Q  0.6645  13.48$  5.94$  21.11$
|192>   Q  -1.3290  12.82$  5.93$  20.61$
|193>   Q  0.6645  11.63$  3.65$  11.06$
|194>   Q  0.6645  12.66$  4.35$  12.01$
|195>   Q  -1.3290  12.04$  3.82$  11.8$
|196>   Q  0.6645  4.56$  6.26$  11.9$
|197>   Q  0.6645  5.69$  5.97$  10.78$
|198>   Q  -1.3290  5.18$  5.78$  11.48$
|199>   Q  0.6645  13.55$  20.06$  8.85$
|200>   Q  0.6645  13.32$  21.43$  9.59$
|201>   Q  -1.3290  13.72$  20.85$  9.11$
|202>   Q  0.6645  11.96$  19.09$  15.06$
|203>   Q  0.6645  11.72$  18.73$  13.53$
|204>   Q  -1.3290  11.52$  18.77$  14.35$
|205>   Q  0.6645  9.1$  7.68$  3.03$
|206>   Q  0.6645  8.08$  7.09$  2.14$
|207>   Q  -1.3290  8.36$  7.68$  2.66$
|208>   Q  0.6645  7.32$  16.53$  2.57$
|209>   Q  0.6645  5.88$  16.39$  1.98$
|210>   Q  -1.3290  6.69$  16.13$  2.15$
|211>   Q  0.6645  3.09$  3.66$  14.93$
|212>   Q  0.6645  1.8$  3.03$  14.42$
|213>   Q  -1.3290  2.62$  3.16$  14.41$
|214>   Q  0.6645  19.13$  10.62$  9.77$
|215>   Q  0.6645  20.51$  11.04$  9.2$
|216>   Q  -1.3290  19.93$  10.88$  9.8$
|217>   Q  0.6645  12.75$  10.16$  0.99$
|218>   Q  0.6645  14.2$  10.1$  1.36$
|219>   Q  -1.3290  13.52$  10.49$  1.07$
|220>   Q  0.6645  11.02$  19.34$  11.43$
|221>   Q  0.6645  11.74$  18.2$  10.66$
|222>   Q  -1.3290  11.48$  18.66$  11.33$
|223>   Q  0.6645  9.95$  6.88$  19.67$
|224>   Q  0.6645  8.47$  6.45$  19.79$
|225>   Q  -1.3290  9.32$  6.35$  19.86$
|226>   Q  0.6645  6.54$  12.09$  6.82$
|227>   Q  0.6645  6.92$  12.57$  5.53$
|228>   Q  -1.3290  6.42$  12.15$  6.02$
|229>   Q  0.6645  14.97$  17.93$  13.72$
|230>   Q  0.6645  14.74$  16.5$  13.68$
|231>   Q  -1.3290  15.06$  17.16$  14$
|232>   Q  0.6645  9.65$  10.84$  21.06$
|233>   Q  0.6645  9.97$  9.48$  21.75$
|234>   Q  -1.3290  9.53$  10.04$  21.29$
|235>   Q  0.6645  18.01$  7.3$  10.01$
|236>   Q  0.6645  17.54$  5.88$  9.8$
|237>   Q  -1.3290  18.14$  6.48$  9.87$
|238>   Q  0.6645  14.75$  8.61$  3.11$
|239>   Q  0.6645  15.75$  9.8$  3.02$
|240>   Q  -1.3290  15.31$  9.14$  2.72$
|241>   Q  0.6645  6.44$  13.51$  17.59$
|242>   Q  0.6645  5.19$  12.57$  17.62$
|243>   Q  -1.3290  5.73$  13.12$  17.28$
|244>   Q  0.6645  11.47$  16.93$  15.03$
|245>   Q  0.6645  11.83$  15.68$  14.23$
|246>   Q  -1.3290  11.49$  16.09$  14.86$
|247>   Q  0.6645  17.17$  8.32$  15.95$
|248>   Q  0.6645  17.98$  7.26$  16.65$
|249>   Q  -1.3290  17.4$  7.54$  16.12$
|250>   Q  0.6645  9.39$  3.39$  14.92$
|251>   Q  0.6645  8.85$  2.49$  15.94$
|252>   Q  -1.3290  8.79$  3.04$  15.34$
|253>   Q  0.6645  4.32$  15.53$  12.22$
|254>   Q  0.6645  3.92$  17.21$  12.14$
|255>   Q  -1.3290  4.25$  16.42$  11.88$
|256>   Q  0.6645  4.81$  8.33$  6.11$
|257>   Q  0.6645  4.26$  6.99$  5.34$
|258>   Q  -1.3290  4.38$  7.55$  6.01$
|259>   Q  0.6645  6.01$  5.08$  15.68$
|260>   Q  0.6645  7.48$  4.5$  15.75$
|261>   Q  -1.3290  6.86$  5.09$  15.81$
|262>   Q  0.6645  13.97$  10.01$  20.89$
|263>   Q  0.6645  14.39$  9.69$  19.31$
|264>   Q  -1.3290  14.14$  9.55$  20.15$
|265>   Q  0.6645  16.64$  10.51$  15.96$
|266>   Q  0.6645  17.79$  11.33$  16.45$
|267>   Q  -1.3290  17.39$  10.62$  16.32$
|268>   Q  0.6645  18.88$  7.84$  2.54$
|269>   Q  0.6645  17.6$  8.28$  3.24$
|270>   Q  -1.3290  18.43$  8.14$  3.18$
|271>   Q  0.6645  15.5$  5.46$  12.05$
|272>   Q  0.6645  16.89$  5.33$  12.72$
|273>   Q  -1.3290  16.3$  5.19$  12.1$
|274>   Q  0.6645  15.48$  17.62$  7.07$
|275>   Q  0.6645  16.42$  16.47$  6.76$
|276>   Q  -1.3290  16.21$  17.23$  7.08$
|277>   Q  0.6645  5.09$  3.64$  8.5$
|278>   Q  0.6645  6.41$  3.04$  8.09$
|279>   Q  -1.3290  5.8$  3.62$  8.05$
|280>   Q  0.6645  21.32$  6.53$  13.1$
|281>   Q  0.6645  20.66$  7.67$  12.37$
|282>   Q  -1.3290  20.81$  7.16$  13.05$
|283>   Q  0.6645  18.96$  6.73$  8.04$
|284>   Q  0.6645  19.36$  6.27$  6.66$
|285>   Q  -1.3290  19.28$  6.85$  7.27$
|286>   Q  0.6645  10.21$  5.12$  9.49$
|287>   Q  0.6645  9.16$  4.9$  10.57$
|288>   Q  -1.3290  9.62$  4.68$  9.93$
|289>   Q  0.6645  3.2$  5.26$  8.45$
|290>   Q  0.6645  3.84$  6.24$  7.56$
|291>   Q  -1.3290  3.68$  5.93$  8.28$
|292>   Q  0.6645  1.07$  8.39$  5.96$
|293>   Q  0.6645  2.31$  8.26$  5.21$
|294>   Q  -1.3290  1.72$  8.71$  5.57$
|295>   Q  0.6645  2.86$  15.14$  15.92$
|296>   Q  0.6645  1.6$  15.97$  16.13$
|297>   Q  -1.3290  2.41$  15.72$  16.29$
|298>   Q  0.6645  17.89$  15.12$  18.21$
|299>   Q  0.6645  16.93$  15.48$  19.29$
|300>   Q  -1.3290  17.69$  15.22$  18.99$
|301>   Q  0.6645  9.9$  16.12$  19.98$
|302>   Q  0.6645  8.36$  16.46$  20.25$
|303>   Q  -1.3290  9.09$  16.43$  19.82$
|304>   Q  0.6645  17.22$  16.22$  16.6$
|305>   Q  0.6645  18.8$  15.95$  16.48$
|306>   Q  -1.3290  17.94$  15.78$  16.47$
|307>   Q  0.6645  19.96$  9.52$  14.29$
|308>   Q  0.6645  20$  10.88$  14.65$
|309>   Q  -1.3290  19.8$  10.28$  14.13$
|310>   Q  0.6645  6.49$  6.56$  21.87$
|311>   Q  0.6645  5.65$  6.43$  20.73$
|312>   Q  -1.3290  5.9$  6.8$  21.4$
|313>   Q  0.6645  9.91$  6.59$  0.27$
|314>   Q  0.6645  11.34$  6.18$  0.32$
|315>   Q  -1.3290  10.61$  6.38$  0.65$
|316>   Q  0.6645  6.15$  4.88$  3.89$
|317>   Q  0.6645  4.96$  5.65$  3.2$
|318>   Q  -1.3290  5.54$  5.04$  3.28$
|319>   Q  0.6645  11.2$  8.17$  1.11$
|320>   Q  0.6645  11.13$  9.54$  1.66$
|321>   Q  -1.3290  11.3$  8.99$  1.09$
|322>   Q  0.6645  6.66$  7.52$  8.49$
|323>   Q  0.6645  5.98$  6.08$  8.47$
|324>   Q  -1.3290  6.32$  6.83$  8.84$
|325>   Q  0.6645  17.25$  2.04$  10.69$
|326>   Q  0.6645  16.61$  3.44$  11.11$
|327>   Q  -1.3290  16.63$  2.63$  10.81$
|328>   Q  0.6645  15.34$  5.51$  4.69$
|329>   Q  0.6645  14.27$  4.41$  4.42$
|330>   Q  -1.3290  14.66$  5.18$  4.3$
|331>   Q  0.6645  8.68$  13.08$  20.44$
|332>   Q  0.6645  8.83$  12.05$  19.27$
|333>   Q  -1.3290  8.43$  12.43$  19.91$
|334>   Q  0.6645  9.15$  20.93$  8.84$
|335>   Q  0.6645  8.44$  20.48$  10.12$
|336>   Q  -1.3290  9.03$  20.46$  9.53$
|337>   Q  0.6645  16.25$  7.07$  20.93$
|338>   Q  0.6645  14.87$  7.65$  20.94$
|339>   Q  -1.3290  15.44$  7.09$  21.14$
|340>   Q  0.6645  2.94$  7.56$  14.26$
|341>   Q  0.6645  3.74$  8.01$  15.6$
|342>   Q  -1.3290  3.07$  7.71$  15.11$
|343>   Q  0.6645  4.63$  8.3$  17.74$
|344>   Q  0.6645  5.63$  9.34$  17.18$
|345>   Q  -1.3290  4.88$  8.92$  17.23$
|346>   Q  0.6645  15.95$  9.27$  14.03$
|347>   Q  0.6645  14.89$  8.76$  14.96$
|348>   Q  -1.3290  15.41$  9.35$  14.64$
|349>   Q  0.6645  9.71$  15.84$  14.33$
|350>   Q  0.6645  8.49$  15.07$  14.01$
|351>   Q  -1.3290  9.06$  15.66$  13.82$
|352>   Q  0.6645  9.62$  18.58$  17.12$
|353>   Q  0.6645  9.71$  17.65$  18.24$
|354>   Q  -1.3290  9.99$  18.28$  17.8$
|355>   Q  0.6645  14.88$  17.16$  16.1$
|356>   Q  0.6645  14.16$  16.22$  17.02$
|357>   Q  -1.3290  14.53$  16.94$  16.81$
|358>   Q  0.6645  7.49$  15.65$  17.17$
|359>   Q  0.6645  8.21$  15.22$  18.42$
|360>   Q  -1.3290  7.81$  15.08$  17.7$
|361>   Q  0.6645  5.13$  9.75$  1.19$
|362>   Q  0.6645  4.84$  10.72$  2.24$
|363>   Q  -1.3290  5.3$  10.43$  1.65$
|364>   Q  0.6645  8.35$  9.64$  2.46$
|365>   Q  0.6645  7.31$  10.68$  1.87$
|366>   Q  -1.3290  8$  10.41$  2.36$
|367>   Q  0.6645  16.99$  9.66$  18.03$
|368>   Q  0.6645  16.82$  9.54$  19.6$
|369>   Q  -1.3290  16.6$  9.51$  18.78$
|370>   Q  0.6645  14.09$  17.36$  5$
|371>   Q  0.6645  13.3$  18.67$  4.76$
|372>   Q  -1.3290  13.44$  17.84$  4.72$
|373>   Q  0.6645  17.14$  9.42$  9.28$
|374>   Q  0.6645  17.43$  9.44$  10.75$
|375>   Q  -1.3290  17.6$  9.27$  9.95$
|376>   Q  0.6645  19.01$  17.07$  9.45$
|377>   Q  0.6645  17.74$  17.35$  8.47$
|378>   Q  -1.3290  18.47$  17.52$  8.93$
|379>   Q  0.6645  12.31$  8.02$  4.08$
|380>   Q  0.6645  13.5$  6.98$  4.15$
|381>   Q  -1.3290  13.1$  7.74$  4.22$
|382>   Q  0.6645  14.64$  12.92$  17.46$
|383>   Q  0.6645  15.92$  12.23$  17.97$
|384>   Q  -1.3290  15.07$  12.39$  17.93$
|385>   Q  0.6645  3.04$  7.89$  19.07$
|386>   Q  0.6645  3.55$  6.41$  19.05$
|387>   Q  -1.3290  3.62$  7.26$  19.12$
|388>   Q  0.6645  11.55$  17.59$  5.43$
|389>   Q  0.6645  9.99$  17.12$  5.92$
|390>   Q  -1.3290  10.75$  17.58$  5.84$
|391>   Q  0.6645  19.35$  12.67$  5.75$
|392>   Q  0.6645  19.51$  12.88$  4.22$
|393>   Q  -1.3290  19.26$  12.48$  4.94$
|394>   Q  0.6645  16.1$  4.12$  16.03$
|395>   Q  0.6645  16.13$  4.48$  17.53$
|396>   Q  -1.3290  15.79$  4.34$  16.8$
|397>   Q  0.6645  11.31$  16.69$  11.74$
|398>   Q  0.6645  10.5$  15.72$  12.51$
|399>   Q  -1.3290  11.09$  15.9$  11.95$
|400>   Q  0.6645  5.97$  17.69$  16.35$
|401>   Q  0.6645  6.94$  17.64$  17.52$
|402>   Q  -1.3290  6.69$  17.47$  16.74$
|403>   Q  0.6645  18.33$  14.76$  5.92$
|404>   Q  0.6645  17.29$  14.79$  4.78$
|405>   Q  -1.3290  17.62$  15$  5.56$
|406>   Q  0.6645  13.6$  13.05$  20.24$
|407>   Q  0.6645  12.29$  12.71$  21.1$
|408>   Q  -1.3290  12.78$  12.88$  20.38$
|409>   Q  0.6645  8.91$  1.54$  4.85$
|410>   Q  0.6645  9.14$  2.04$  6.29$
|411>   Q  -1.3290  8.77$  2.04$  5.53$
|412>   Q  0.6645  1.12$  13.79$  7.26$
|413>   Q  0.6645  -0.36$  13.7$  6.72$
|414>   Q  -1.3290  0.47$  13.53$  6.75$
|415>   Q  0.6645  6.32$  10.27$  5.04$
|416>   Q  0.6645  6.64$  8.97$  4.35$
|417>   Q  -1.3290  6.46$  9.44$  5.01$
|418>   Q  0.6645  21.25$  9.77$  11$
|419>   Q  0.6645  22.23$  9.29$  12.21$
|420>   Q  -1.3290  21.76$  9.24$  11.44$
|421>   Q  0.6645  6.75$  5.06$  1.77$
|422>   Q  0.6645  7.89$  4.48$  1.04$
|423>   Q  -1.3290  7.4$  5.1$  1.27$
|424>   Q  0.6645  2.49$  14.3$  3.22$
|425>   Q  0.6645  3.31$  13.16$  3.17$
|426>   Q  -1.3290  3.18$  13.94$  3.37$
|427>   Q  0.6645  16.87$  5.85$  6.13$
|428>   Q  0.6645  15.97$  5.76$  7.38$
|429>   Q  -1.3290  16.16$  5.91$  6.56$
|430>   Q  0.6645  3.6$  13.14$  11.9$
|431>   Q  0.6645  5.01$  13.39$  12.05$
|432>   Q  -1.3290  4.23$  13.55$  12.25$
|433>   Q  0.6645  12.97$  15.7$  9.65$
|434>   Q  0.6645  14.44$  15.56$  10.01$
|435>   Q  -1.3290  13.73$  15.97$  9.86$
|436>   Q  0.6645  11.03$  20.8$  4.62$
|437>   Q  0.6645  10.56$  19.51$  5.42$
|438>   Q  -1.3290  10.51$  20.31$  5.09$
|439>   Q  0.6645  15.69$  7.45$  16.74$
|440>   Q  0.6645  14.64$  8.41$  17.39$
|441>   Q  -1.3290  14.92$  7.68$  17.03$
|442>   Q  0.6645  4.14$  10.46$  18.12$
|443>   Q  0.6645  4.13$  11.32$  19.44$
|444>   Q  -1.3290  3.97$  11.14$  18.58$
|445>   Q  0.6645  9.74$  18.72$  15.1$
|446>   Q  0.6645  8.35$  17.97$  15.58$
|447>   Q  -1.3290  8.91$  18.64$  15.44$
|448>   Q  0.6645  11.71$  12.09$  1.52$
|449>   Q  0.6645  11.28$  13.47$  1.37$
|450>   Q  -1.3290  11.38$  12.72$  1.1$
|451>   Q  0.6645  10.41$  8.11$  16.26$
|452>   Q  0.6645  10.99$  8.3$  17.64$
|453>   Q  -1.3290  11.03$  8.09$  16.81$
|454>   Q  0.6645  11.56$  2$  7.47$
|455>   Q  0.6645  10.9$  3.27$  7.18$
|456>   Q  -1.3290  10.9$  2.52$  7.42$
|457>   Q  0.6645  9.7$  4.56$  19.1$
|458>   Q  0.6645  10.69$  3.44$  19.31$
|459>   Q  -1.3290  10.1$  3.82$  18.9$
|460>   Q  0.6645  19.46$  12.76$  16.84$
|461>   Q  0.6645  18.95$  13.29$  15.52$
|462>   Q  -1.3290  19.22$  12.7$  16.04$
|463>   Q  0.6645  18.93$  3.13$  11.75$
|464>   Q  0.6645  18.79$  4.65$  11.23$
|465>   Q  -1.3290  19.16$  3.94$  11.52$
|466>   Q  0.6645  2.41$  12.72$  9.69$
|467>   Q  0.6645  2.67$  11.34$  10.03$
|468>   Q  -1.3290  2.52$  12.15$  10.25$
|469>   Q  0.6645  8.58$  5.64$  5.57$
|470>   Q  0.6645  9.79$  5.27$  4.57$
|471>   Q  -1.3290  9.4$  5.63$  5.27$
|472>   Q  0.6645  15.03$  3.49$  19.56$
|473>   Q  0.6645  14.78$  3.34$  18.04$
|474>   Q  -1.3290  14.7$  3.14$  18.85$
|475>   Q  0.6645  7.49$  17.51$  9.24$
|476>   Q  0.6645  7.51$  17.1$  7.71$
|477>   Q  -1.3290  7.12$  17.33$  8.47$
|478>   Q  0.6645  6.64$  16.74$  11.74$
|479>   Q  0.6645  7.97$  16.57$  12.52$
|480>   Q  -1.3290  7.45$  16.92$  11.95$
|481>   Q  0.6645  -0.12$  12.81$  12.34$
|482>   Q  0.6645  1.31$  12.47$  11.82$
|483>   Q  -1.3290  0.73$  12.83$  12.33$
|484>   Q  0.6645  12.11$  8.01$  19.94$
|485>   Q  0.6645  11.17$  9.2$  19.75$
|486>   Q  -1.3290  11.4$  8.4$  19.71$
|487>   Q  0.6645  15.63$  2.66$  8.98$
|488>   Q  0.6645  15.72$  2.89$  7.44$
|489>   Q  -1.3290  15.36$  2.81$  8.21$
|490>   Q  0.6645  16.27$  17.4$  19.5$
|491>   Q  0.6645  15.27$  16.88$  18.53$
|492>   Q  -1.3290  15.76$  16.82$  19.2$
|493>   Q  0.6645  5.57$  15.62$  9.85$
|494>   Q  0.6645  6.95$  15.42$  9.56$
|495>   Q  -1.3290  6.26$  15.17$  9.83$
|496>   Q  0.6645  10.99$  11.16$  3.83$
|497>   Q  0.6645  9.97$  10.98$  2.7$
|498>   Q  -1.3290  10.75$  10.99$  3.04$
|499>   Q  0.6645  12.58$  2.12$  12.96$
|500>   Q  0.6645  13.75$  1.06$  12.92$
|501>   Q  -1.3290  12.96$  1.37$  13.1$
|502>   Q  0.6645  3.4$  16.69$  4.68$
|503>   Q  0.6645  4.55$  17.52$  4.58$
|504>   Q  -1.3290  3.77$  17.38$  4.48$
|505>   Q  0.6645  18.67$  14.47$  13.06$
|506>   Q  0.6645  18.43$  15.49$  14.2$
|507>   Q  -1.3290  18.79$  14.83$  13.83$
|508>   Q  0.6645  16.33$  13.12$  11.69$
|509>   Q  0.6645  16.17$  12.86$  13.16$
|510>   Q  -1.3290  16.3$  12.65$  12.36$
|511>   Q  0.6645  13.75$  18.9$  11.52$
|512>   Q  0.6645  14.9$  19.96$  11.7$
|513>   Q  -1.3290  14.56$  19.17$  11.69$
|514>   Q  0.6645  17.24$  15.27$  10.88$
|515>   Q  0.6645  16.65$  14.28$  9.75$
|516>   Q  -1.3290  16.63$  14.85$  10.4$
|517>   Q  0.6645  12.01$  14.28$  19.66$
|518>   Q  0.6645  12.16$  15.79$  19.23$
|519>   Q  -1.3290  11.74$  15.07$  19.44$
|520>   Q  0.6645  19.84$  12.02$  11.37$
|521>   Q  0.6645  19.35$  12.35$  12.74$
|522>   Q  -1.3290  19.71$  12.54$  12.03$
|523>   Q  0.6645  6.91$  8.19$  20.02$
|524>   Q  0.6645  8.18$  8.98$  20.26$
|525>   Q  -1.3290  7.54$  8.67$  19.78$
|526>   Q  0.6645  9.83$  18.35$  3.51$
|527>   Q  0.6645  8.52$  18.26$  4.25$
|528>   Q  -1.3290  9.1$  18$  3.69$
|529>   Q  0.6645  10.51$  3.66$  2.79$
|530>   Q  0.6645  10.33$  5.14$  2.29$
|531>   Q  -1.3290  10.37$  4.51$  2.87$
|532>   Q  0.6645  3.58$  16.54$  9.97$
|533>   Q  0.6645  3.54$  17.45$  8.66$
|534>   Q  -1.3290  3.33$  16.82$  9.2$
|535>   Q  0.6645  12.91$  2.4$  16.18$
|536>   Q  0.6645  13.21$  1.19$  15.26$
|537>   Q  -1.3290  13.22$  1.62$  15.98$
|538>   Q  0.6645  10$  8.6$  4.74$
|539>   Q  0.6645  10.26$  7.17$  4.6$
|540>   Q  -1.3290  10.37$  7.95$  4.41$
|541>   Q  0.6645  13.46$  15.03$  3.01$
|542>   Q  0.6645  13.46$  14.62$  4.53$
|543>   Q  -1.3290  13.15$  14.67$  3.73$
|544>   Q  0.6645  14.46$  12.79$  0.76$
|545>   Q  0.6645  15.9$  13.22$  0.24$
|546>   Q  -1.3290  15.1$  13.32$  0.55$
|547>   Q  0.6645  7.08$  12.82$  13.91$
|548>   Q  0.6645  6.8$  13.26$  15.3$
|549>   Q  -1.3290  7.14$  13.36$  14.55$
|550>   Q  0.6645  13.03$  2.4$  3.96$
|551>   Q  0.6645  13.37$  2.3$  5.4$
|552>   Q  -1.3290  13.53$  2.42$  4.62$
|553>   Q  0.6645  20.34$  14.01$  8$
|554>   Q  0.6645  18.93$  13.54$  7.75$
|555>   Q  -1.3290  19.66$  13.88$  7.52$
|556>   Q  0.6645  7.71$  19.1$  12.57$
|557>   Q  0.6645  7.78$  19.25$  14.1$
|558>   Q  -1.3290  7.53$  19.46$  13.32$
|559>   Q  0.6645  7.03$  0.85$  8.59$
|560>   Q  0.6645  8.31$  1.7$  8.71$
|561>   Q  -1.3290  7.56$  1.48$  8.42$
|562>   Q  0.6645  6.51$  5.79$  18.3$
|563>   Q  0.6645  6.91$  4.53$  19.22$
|564>   Q  -1.3290  6.68$  5.33$  19.07$
|565>   Q  0.6645  17.02$  10.16$  5.19$
|566>   Q  0.6645  17.73$  11.19$  4.38$
|567>   Q  -1.3290  17.09$  10.68$  4.55$
|568>   Q  0.6645  12.25$  6.8$  17.61$
|569>   Q  0.6645  13.61$  6.4$  17.67$
|570>   Q  -1.3290  12.83$  6.27$  17.84$
|571>   Q  0.6645  6.45$  15.05$  4.16$
|572>   Q  0.6645  5.45$  15.32$  5.36$
|573>   Q  -1.3290  6.1$  15.49$  4.83$
|574>   Q  0.6645  18.42$  11.61$  19.27$
|575>   Q  0.6645  17.85$  13.12$  19.08$
|576>   Q  -1.3290  17.95$  12.26$  18.91$
|577>   Q  0.6645  14.03$  5.27$  6.45$
|578>   Q  0.6645  13.89$  3.9$  7.32$
|579>   Q  -1.3290  13.66$  4.63$  6.91$
|580>   Q  0.6645  9.52$  18.56$  9.38$
|581>   Q  0.6645  9.21$  17.53$  10.42$
|582>   Q  -1.3290  9.56$  17.78$  9.71$
|583>   Q  0.6645  16.43$  18.9$  10.88$
|584>   Q  0.6645  17.82$  18.68$  10.32$
|585>   Q  -1.3290  17.25$  19.06$  10.81$
|586>   Q  0.6645  16.57$  12.95$  7.95$
|587>   Q  0.6645  16.8$  11.92$  9.02$
|588>   Q  -1.3290  16.94$  12.62$  8.66$
|589>   Q  0.6645  3.34$  7.82$  11.88$
|590>   Q  0.6645  2.42$  6.7$  12.35$
|591>   Q  -1.3290  3.09$  7.22$  12.4$
|592>   Q  0.6645  3.74$  5.66$  15.42$
|593>   Q  0.6645  3.4$  5.01$  16.65$
|594>   Q  -1.3290  3.83$  5.04$  15.94$
|595>   Q  0.6645  19.74$  15.68$  11.4$
|596>   Q  0.6645  18.84$  16.79$  12.02$
|597>   Q  -1.3290  19.09$  16.2$  11.43$
|598>   Q  0.6645  11.98$  5.33$  7.4$
|599>   Q  0.6645  10.49$  5.65$  6.82$
|600>   Q  -1.3290  11.17$  5.7$  7.43$
|601>   Q  0.6645  12.17$  4.49$  16.9$
|602>   Q  0.6645  10.86$  3.93$  17.03$
|603>   Q  -1.3290  11.6$  3.96$  16.67$
|604>   Q  0.6645  16.86$  15.55$  2.78$
|605>   Q  0.6645  16.34$  14.2$  2.45$
|606>   Q  -1.3290  16.85$  14.74$  2.79$
|607>   Q  0.6645  7.83$  16.05$  5.58$
|608>   Q  0.6645  8.96$  15.32$  6.19$
|609>   Q  -1.3290  8.44$  15.96$  6.14$
|610>   Q  0.6645  11.1$  15.08$  3.72$
|611>   Q  0.6645  9.8$  15.86$  3.52$
|612>   Q  -1.3290  10.28$  15.18$  3.46$
|613>   Q  0.6645  7.92$  14.79$  0.73$
|614>   Q  0.6645  9.08$  13.66$  0.86$
|615>   Q  -1.3290  8.65$  14.34$  0.51$
|616>   Q  0.6645  16.83$  10.55$  12.54$
|617>   Q  0.6645  18.12$  9.92$  13$
|618>   Q  -1.3290  17.31$  9.93$  12.72$
|619>   Q  0.6645  2.58$  10.4$  13.91$
|620>   Q  0.6645  1.33$  11.31$  13.55$
|621>   Q  -1.3290  1.79$  10.59$  13.67$
|622>   Q  0.6645  4.38$  10.3$  15.72$
|623>   Q  0.6645  4.32$  11.73$  15.23$
|624>   Q  -1.3290  4.15$  10.92$  15.22$
|625>   Q  0.6645  4.52$  2.36$  14.59$
|626>   Q  0.6645  6.07$  2.45$  14.89$
|627>   Q  -1.3290  5.3$  2.14$  14.94$
|628>   Q  0.6645  18.92$  4.76$  14.89$
|629>   Q  0.6645  19.28$  3.28$  15.13$
|630>   Q  -1.3290  19.37$  4.1$  15.2$
|631>   Q  0.6645  5.65$  18.37$  7.56$
|632>   Q  0.6645  5.89$  19.16$  6.31$
|633>   Q  -1.3290  5.44$  18.93$  6.97$
|634> *
|635> 
|636>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.250000   10.160000   12.460000
  H     12.240000    9.830000   12.830000
  H     10.980000    9.420000   11.670000
  C     11.210000   11.490000   11.810000
  H     10.350000   12.120000   12.040000
  H     11.990000   12.110000   12.280000
  C     11.500000   11.480000   10.340000
  H     12.410000   10.880000   10.200000
  H     11.780000   12.470000    9.870000
  C     10.200000   11.060000    9.630000
  H      9.370000   11.840000    9.630000
  H      9.800000   10.230000   10.140000
  O     10.370000   10.660000    8.280000
  H     10.750000    9.820000    8.190000
  O     10.360000   10.120000   13.590000
  H      9.830000    9.310000   13.460000
  O     12.290000   13.600000    7.300000
  H     11.760000   12.960000    6.800000
  H     11.700000   14.020000    7.960000
  O     13.930000    7.840000   10.280000
  H     14.270000    8.770000   10.390000
  H     12.980000    7.910000   10.040000
  O     13.970000   11.200000    7.790000
  H     13.840000   10.360000    7.330000
  H     13.210000   11.740000    7.460000
  O      6.830000    9.900000   10.120000
  H      5.950000    9.480000   10.250000
  H      7.510000    9.300000   10.460000
  O     11.710000   11.600000   15.700000
  H     11.230000   10.990000   15.200000
  H     12.430000   11.100000   16.130000
  O      6.450000   11.700000   12.870000
  H      5.510000   11.380000   13.120000
  H      6.670000   11.160000   12.130000
  O      7.700000    8.880000    7.780000
  H      7.350000    9.500000    8.390000
  H      7.310000    9.040000    6.890000
  O      9.130000   12.410000   16.960000
  H      8.930000   13.380000   17.090000
  H      9.910000   12.330000   16.510000
  O     11.210000   10.930000   18.740000
  H     10.850000   11.330000   17.920000
  H     11.660000   11.540000   19.290000
  O     15.250000   10.310000    9.970000
  H     14.670000   10.550000    9.190000
  H     14.930000   10.880000   10.660000
  O     10.560000   11.720000    5.770000
  H     10.080000   11.160000    6.400000
  H      9.870000   12.220000    5.330000
  O     14.280000   15.410000    6.000000
  H     14.800000   14.580000    6.080000
  H     13.510000   15.180000    6.460000
  O     10.910000    7.930000    9.460000
  H     10.800000    7.210000    8.790000
  H     10.160000    8.020000   10.030000
  O     15.730000    6.030000    8.990000
  H     15.460000    6.720000    9.530000
  H     15.590000    5.120000    9.410000
  O     13.980000   12.230000   14.190000
  H     13.190000   12.420000   14.710000
  H     14.180000   11.300000   14.390000
  O     10.960000   15.060000    8.920000
  H     10.700000   14.860000    9.850000
  H     10.580000   15.930000    8.920000
  O     13.550000   10.030000   17.390000
  H     12.700000   10.100000   17.830000
  H     14.100000   10.830000   17.660000
  O     13.540000   14.990000   13.160000
  H     13.100000   15.030000   12.310000
  H     13.820000   14.070000   13.330000
  O      6.200000   12.400000    8.570000
  H      6.080000   13.290000    9.000000
  H      6.530000   11.910000    9.350000
  O      4.140000    8.540000   10.130000
  H      3.490000    9.060000    9.670000
  H      4.400000    7.850000    9.500000
  O      8.430000    7.700000   10.980000
  H      8.490000    7.170000   11.790000
  H      7.900000    7.080000   10.480000
  O     13.490000    7.190000   14.600000
  H     13.630000    6.720000   15.450000
  H     12.680000    7.650000   14.760000
  O     14.030000    8.370000    6.820000
  H     13.830000    7.670000    7.370000
  H     13.600000    8.120000    6.000000
  O     15.590000   12.890000    6.310000
  H     16.250000   12.370000    5.820000
  H     15.180000   12.250000    6.860000
  O      9.610000    7.310000   13.610000
  H      9.210000    7.550000   14.460000
  H      9.880000    6.380000   13.710000
  O     13.960000    5.910000   12.210000
  H     14.080000    6.520000   11.470000
  H     13.630000    6.370000   13.000000
  Q     14.120000    1.640000    7.500000
  Q     13.340000    0.320000    7.490000
  Q     13.460000    1.150000    7.340000
  Q      2.480000    7.060000    9.770000
  Q      1.390000    8.020000   10.180000
  Q      1.710000    7.280000    9.980000
  Q     13.530000   18.750000   16.640000
  Q     13.080000   20.100000   16.920000
  Q     13.300000   19.490000   16.420000
  Q      4.560000   13.780000   15.940000
  Q      4.110000   13.650000   14.310000
  Q      4.040000   13.670000   15.210000
  Q     18.850000    6.220000   13.480000
  Q     17.890000    6.520000   14.580000
  Q     18.160000    6.090000   13.920000
  Q      6.690000    5.040000   12.280000
  Q      7.850000    4.970000   13.270000
  Q      7.550000    4.980000   12.490000
  Q      5.730000   11.420000   21.760000
  Q      6.520000   12.080000   20.640000
  Q      5.840000   11.910000   21.080000
  Q      2.520000   14.950000    8.520000
  Q      3.150000   14.010000    7.570000
  Q      2.610000   14.210000    8.200000
  Q      7.640000    3.960000    5.190000
  Q      6.410000    4.400000    5.970000
  Q      7.010000    4.490000    5.430000
  Q      9.660000    2.610000    9.880000
  Q      9.190000    1.760000   10.980000
  Q      9.610000    1.880000   10.290000
  Q      7.810000   10.800000   16.890000
  Q      7.770000    9.590000   17.820000
  Q      7.520000   10.080000   17.190000
  Q      8.340000   12.500000    3.910000
  Q      9.060000   13.900000    4.090000
  Q      8.630000   13.200000    4.310000
  Q     18.100000   18.120000   14.380000
  Q     17.260000   17.300000   13.410000
  Q     17.980000   17.610000   13.730000
  Q      8.240000    1.880000   12.990000
  Q      7.820000    3.240000   12.180000
  Q      7.950000    2.350000   12.310000
  Q     16.290000    8.820000    7.020000
  Q     17.710000    8.540000    7.010000
  Q     17.050000    9.040000    6.990000
  Q     12.270000   14.360000   17.730000
  Q     12.510000   15.050000   16.380000
  Q     12.730000   14.610000   17.070000
  Q      3.740000   14.040000    5.200000
  Q      4.620000   13.300000    6.260000
  Q      4.160000   13.930000    5.940000
  Q     13.570000   17.600000    8.580000
  Q     12.170000   18.110000    7.640000
  Q     12.970000   18.170000    8.100000
  Q      7.660000    7.160000   15.900000
  Q      7.880000    8.610000   16.210000
  Q      8.100000    7.830000   15.920000
  Q      2.620000    9.550000    7.810000
  Q      1.310000    9.930000    8.340000
  Q      2.120000    9.860000    8.420000
  Q      4.070000    3.980000   11.610000
  Q      2.980000    3.250000   12.440000
  Q      3.470000    3.390000   11.740000
  Q     15.320000    4.790000    2.330000
  Q     15.380000    5.820000    1.200000
  Q     15.710000    5.200000    1.700000
  Q     10.980000    4.180000   13.360000
  Q     11.260000    4.260000   14.800000
  Q     10.830000    4.420000   14.130000
  Q     12.720000    6.090000   19.780000
  Q     13.480000    5.940000   21.110000
  Q     12.820000    5.930000   20.610000
  Q     11.630000    3.650000   11.060000
  Q     12.660000    4.350000   12.010000
  Q     12.040000    3.820000   11.800000
  Q      4.560000    6.260000   11.900000
  Q      5.690000    5.970000   10.780000
  Q      5.180000    5.780000   11.480000
  Q     13.550000   20.060000    8.850000
  Q     13.320000   21.430000    9.590000
  Q     13.720000   20.850000    9.110000
  Q     11.960000   19.090000   15.060000
  Q     11.720000   18.730000   13.530000
  Q     11.520000   18.770000   14.350000
  Q      9.100000    7.680000    3.030000
  Q      8.080000    7.090000    2.140000
  Q      8.360000    7.680000    2.660000
  Q      7.320000   16.530000    2.570000
  Q      5.880000   16.390000    1.980000
  Q      6.690000   16.130000    2.150000
  Q      3.090000    3.660000   14.930000
  Q      1.800000    3.030000   14.420000
  Q      2.620000    3.160000   14.410000
  Q     19.130000   10.620000    9.770000
  Q     20.510000   11.040000    9.200000
  Q     19.930000   10.880000    9.800000
  Q     12.750000   10.160000    0.990000
  Q     14.200000   10.100000    1.360000
  Q     13.520000   10.490000    1.070000
  Q     11.020000   19.340000   11.430000
  Q     11.740000   18.200000   10.660000
  Q     11.480000   18.660000   11.330000
  Q      9.950000    6.880000   19.670000
  Q      8.470000    6.450000   19.790000
  Q      9.320000    6.350000   19.860000
  Q      6.540000   12.090000    6.820000
  Q      6.920000   12.570000    5.530000
  Q      6.420000   12.150000    6.020000
  Q     14.970000   17.930000   13.720000
  Q     14.740000   16.500000   13.680000
  Q     15.060000   17.160000   14.000000
  Q      9.650000   10.840000   21.060000
  Q      9.970000    9.480000   21.750000
  Q      9.530000   10.040000   21.290000
  Q     18.010000    7.300000   10.010000
  Q     17.540000    5.880000    9.800000
  Q     18.140000    6.480000    9.870000
  Q     14.750000    8.610000    3.110000
  Q     15.750000    9.800000    3.020000
  Q     15.310000    9.140000    2.720000
  Q      6.440000   13.510000   17.590000
  Q      5.190000   12.570000   17.620000
  Q      5.730000   13.120000   17.280000
  Q     11.470000   16.930000   15.030000
  Q     11.830000   15.680000   14.230000
  Q     11.490000   16.090000   14.860000
  Q     17.170000    8.320000   15.950000
  Q     17.980000    7.260000   16.650000
  Q     17.400000    7.540000   16.120000
  Q      9.390000    3.390000   14.920000
  Q      8.850000    2.490000   15.940000
  Q      8.790000    3.040000   15.340000
  Q      4.320000   15.530000   12.220000
  Q      3.920000   17.210000   12.140000
  Q      4.250000   16.420000   11.880000
  Q      4.810000    8.330000    6.110000
  Q      4.260000    6.990000    5.340000
  Q      4.380000    7.550000    6.010000
  Q      6.010000    5.080000   15.680000
  Q      7.480000    4.500000   15.750000
  Q      6.860000    5.090000   15.810000
  Q     13.970000   10.010000   20.890000
  Q     14.390000    9.690000   19.310000
  Q     14.140000    9.550000   20.150000
  Q     16.640000   10.510000   15.960000
  Q     17.790000   11.330000   16.450000
  Q     17.390000   10.620000   16.320000
  Q     18.880000    7.840000    2.540000
  Q     17.600000    8.280000    3.240000
  Q     18.430000    8.140000    3.180000
  Q     15.500000    5.460000   12.050000
  Q     16.890000    5.330000   12.720000
  Q     16.300000    5.190000   12.100000
  Q     15.480000   17.620000    7.070000
  Q     16.420000   16.470000    6.760000
  Q     16.210000   17.230000    7.080000
  Q      5.090000    3.640000    8.500000
  Q      6.410000    3.040000    8.090000
  Q      5.800000    3.620000    8.050000
  Q     21.320000    6.530000   13.100000
  Q     20.660000    7.670000   12.370000
  Q     20.810000    7.160000   13.050000
  Q     18.960000    6.730000    8.040000
  Q     19.360000    6.270000    6.660000
  Q     19.280000    6.850000    7.270000
  Q     10.210000    5.120000    9.490000
  Q      9.160000    4.900000   10.570000
  Q      9.620000    4.680000    9.930000
  Q      3.200000    5.260000    8.450000
  Q      3.840000    6.240000    7.560000
  Q      3.680000    5.930000    8.280000
  Q      1.070000    8.390000    5.960000
  Q      2.310000    8.260000    5.210000
  Q      1.720000    8.710000    5.570000
  Q      2.860000   15.140000   15.920000
  Q      1.600000   15.970000   16.130000
  Q      2.410000   15.720000   16.290000
  Q     17.890000   15.120000   18.210000
  Q     16.930000   15.480000   19.290000
  Q     17.690000   15.220000   18.990000
  Q      9.900000   16.120000   19.980000
  Q      8.360000   16.460000   20.250000
  Q      9.090000   16.430000   19.820000
  Q     17.220000   16.220000   16.600000
  Q     18.800000   15.950000   16.480000
  Q     17.940000   15.780000   16.470000
  Q     19.960000    9.520000   14.290000
  Q     20.000000   10.880000   14.650000
  Q     19.800000   10.280000   14.130000
  Q      6.490000    6.560000   21.870000
  Q      5.650000    6.430000   20.730000
  Q      5.900000    6.800000   21.400000
  Q      9.910000    6.590000    0.270000
  Q     11.340000    6.180000    0.320000
  Q     10.610000    6.380000    0.650000
  Q      6.150000    4.880000    3.890000
  Q      4.960000    5.650000    3.200000
  Q      5.540000    5.040000    3.280000
  Q     11.200000    8.170000    1.110000
  Q     11.130000    9.540000    1.660000
  Q     11.300000    8.990000    1.090000
  Q      6.660000    7.520000    8.490000
  Q      5.980000    6.080000    8.470000
  Q      6.320000    6.830000    8.840000
  Q     17.250000    2.040000   10.690000
  Q     16.610000    3.440000   11.110000
  Q     16.630000    2.630000   10.810000
  Q     15.340000    5.510000    4.690000
  Q     14.270000    4.410000    4.420000
  Q     14.660000    5.180000    4.300000
  Q      8.680000   13.080000   20.440000
  Q      8.830000   12.050000   19.270000
  Q      8.430000   12.430000   19.910000
  Q      9.150000   20.930000    8.840000
  Q      8.440000   20.480000   10.120000
  Q      9.030000   20.460000    9.530000
  Q     16.250000    7.070000   20.930000
  Q     14.870000    7.650000   20.940000
  Q     15.440000    7.090000   21.140000
  Q      2.940000    7.560000   14.260000
  Q      3.740000    8.010000   15.600000
  Q      3.070000    7.710000   15.110000
  Q      4.630000    8.300000   17.740000
  Q      5.630000    9.340000   17.180000
  Q      4.880000    8.920000   17.230000
  Q     15.950000    9.270000   14.030000
  Q     14.890000    8.760000   14.960000
  Q     15.410000    9.350000   14.640000
  Q      9.710000   15.840000   14.330000
  Q      8.490000   15.070000   14.010000
  Q      9.060000   15.660000   13.820000
  Q      9.620000   18.580000   17.120000
  Q      9.710000   17.650000   18.240000
  Q      9.990000   18.280000   17.800000
  Q     14.880000   17.160000   16.100000
  Q     14.160000   16.220000   17.020000
  Q     14.530000   16.940000   16.810000
  Q      7.490000   15.650000   17.170000
  Q      8.210000   15.220000   18.420000
  Q      7.810000   15.080000   17.700000
  Q      5.130000    9.750000    1.190000
  Q      4.840000   10.720000    2.240000
  Q      5.300000   10.430000    1.650000
  Q      8.350000    9.640000    2.460000
  Q      7.310000   10.680000    1.870000
  Q      8.000000   10.410000    2.360000
  Q     16.990000    9.660000   18.030000
  Q     16.820000    9.540000   19.600000
  Q     16.600000    9.510000   18.780000
  Q     14.090000   17.360000    5.000000
  Q     13.300000   18.670000    4.760000
  Q     13.440000   17.840000    4.720000
  Q     17.140000    9.420000    9.280000
  Q     17.430000    9.440000   10.750000
  Q     17.600000    9.270000    9.950000
  Q     19.010000   17.070000    9.450000
  Q     17.740000   17.350000    8.470000
  Q     18.470000   17.520000    8.930000
  Q     12.310000    8.020000    4.080000
  Q     13.500000    6.980000    4.150000
  Q     13.100000    7.740000    4.220000
  Q     14.640000   12.920000   17.460000
  Q     15.920000   12.230000   17.970000
  Q     15.070000   12.390000   17.930000
  Q      3.040000    7.890000   19.070000
  Q      3.550000    6.410000   19.050000
  Q      3.620000    7.260000   19.120000
  Q     11.550000   17.590000    5.430000
  Q      9.990000   17.120000    5.920000
  Q     10.750000   17.580000    5.840000
  Q     19.350000   12.670000    5.750000
  Q     19.510000   12.880000    4.220000
  Q     19.260000   12.480000    4.940000
  Q     16.100000    4.120000   16.030000
  Q     16.130000    4.480000   17.530000
  Q     15.790000    4.340000   16.800000
  Q     11.310000   16.690000   11.740000
  Q     10.500000   15.720000   12.510000
  Q     11.090000   15.900000   11.950000
  Q      5.970000   17.690000   16.350000
  Q      6.940000   17.640000   17.520000
  Q      6.690000   17.470000   16.740000
  Q     18.330000   14.760000    5.920000
  Q     17.290000   14.790000    4.780000
  Q     17.620000   15.000000    5.560000
  Q     13.600000   13.050000   20.240000
  Q     12.290000   12.710000   21.100000
  Q     12.780000   12.880000   20.380000
  Q      8.910000    1.540000    4.850000
  Q      9.140000    2.040000    6.290000
  Q      8.770000    2.040000    5.530000
  Q      1.120000   13.790000    7.260000
  Q     -0.360000   13.700000    6.720000
  Q      0.470000   13.530000    6.750000
  Q      6.320000   10.270000    5.040000
  Q      6.640000    8.970000    4.350000
  Q      6.460000    9.440000    5.010000
  Q     21.250000    9.770000   11.000000
  Q     22.230000    9.290000   12.210000
  Q     21.760000    9.240000   11.440000
  Q      6.750000    5.060000    1.770000
  Q      7.890000    4.480000    1.040000
  Q      7.400000    5.100000    1.270000
  Q      2.490000   14.300000    3.220000
  Q      3.310000   13.160000    3.170000
  Q      3.180000   13.940000    3.370000
  Q     16.870000    5.850000    6.130000
  Q     15.970000    5.760000    7.380000
  Q     16.160000    5.910000    6.560000
  Q      3.600000   13.140000   11.900000
  Q      5.010000   13.390000   12.050000
  Q      4.230000   13.550000   12.250000
  Q     12.970000   15.700000    9.650000
  Q     14.440000   15.560000   10.010000
  Q     13.730000   15.970000    9.860000
  Q     11.030000   20.800000    4.620000
  Q     10.560000   19.510000    5.420000
  Q     10.510000   20.310000    5.090000
  Q     15.690000    7.450000   16.740000
  Q     14.640000    8.410000   17.390000
  Q     14.920000    7.680000   17.030000
  Q      4.140000   10.460000   18.120000
  Q      4.130000   11.320000   19.440000
  Q      3.970000   11.140000   18.580000
  Q      9.740000   18.720000   15.100000
  Q      8.350000   17.970000   15.580000
  Q      8.910000   18.640000   15.440000
  Q     11.710000   12.090000    1.520000
  Q     11.280000   13.470000    1.370000
  Q     11.380000   12.720000    1.100000
  Q     10.410000    8.110000   16.260000
  Q     10.990000    8.300000   17.640000
  Q     11.030000    8.090000   16.810000
  Q     11.560000    2.000000    7.470000
  Q     10.900000    3.270000    7.180000
  Q     10.900000    2.520000    7.420000
  Q      9.700000    4.560000   19.100000
  Q     10.690000    3.440000   19.310000
  Q     10.100000    3.820000   18.900000
  Q     19.460000   12.760000   16.840000
  Q     18.950000   13.290000   15.520000
  Q     19.220000   12.700000   16.040000
  Q     18.930000    3.130000   11.750000
  Q     18.790000    4.650000   11.230000
  Q     19.160000    3.940000   11.520000
  Q      2.410000   12.720000    9.690000
  Q      2.670000   11.340000   10.030000
  Q      2.520000   12.150000   10.250000
  Q      8.580000    5.640000    5.570000
  Q      9.790000    5.270000    4.570000
  Q      9.400000    5.630000    5.270000
  Q     15.030000    3.490000   19.560000
  Q     14.780000    3.340000   18.040000
  Q     14.700000    3.140000   18.850000
  Q      7.490000   17.510000    9.240000
  Q      7.510000   17.100000    7.710000
  Q      7.120000   17.330000    8.470000
  Q      6.640000   16.740000   11.740000
  Q      7.970000   16.570000   12.520000
  Q      7.450000   16.920000   11.950000
  Q     -0.120000   12.810000   12.340000
  Q      1.310000   12.470000   11.820000
  Q      0.730000   12.830000   12.330000
  Q     12.110000    8.010000   19.940000
  Q     11.170000    9.200000   19.750000
  Q     11.400000    8.400000   19.710000
  Q     15.630000    2.660000    8.980000
  Q     15.720000    2.890000    7.440000
  Q     15.360000    2.810000    8.210000
  Q     16.270000   17.400000   19.500000
  Q     15.270000   16.880000   18.530000
  Q     15.760000   16.820000   19.200000
  Q      5.570000   15.620000    9.850000
  Q      6.950000   15.420000    9.560000
  Q      6.260000   15.170000    9.830000
  Q     10.990000   11.160000    3.830000
  Q      9.970000   10.980000    2.700000
  Q     10.750000   10.990000    3.040000
  Q     12.580000    2.120000   12.960000
  Q     13.750000    1.060000   12.920000
  Q     12.960000    1.370000   13.100000
  Q      3.400000   16.690000    4.680000
  Q      4.550000   17.520000    4.580000
  Q      3.770000   17.380000    4.480000
  Q     18.670000   14.470000   13.060000
  Q     18.430000   15.490000   14.200000
  Q     18.790000   14.830000   13.830000
  Q     16.330000   13.120000   11.690000
  Q     16.170000   12.860000   13.160000
  Q     16.300000   12.650000   12.360000
  Q     13.750000   18.900000   11.520000
  Q     14.900000   19.960000   11.700000
  Q     14.560000   19.170000   11.690000
  Q     17.240000   15.270000   10.880000
  Q     16.650000   14.280000    9.750000
  Q     16.630000   14.850000   10.400000
  Q     12.010000   14.280000   19.660000
  Q     12.160000   15.790000   19.230000
  Q     11.740000   15.070000   19.440000
  Q     19.840000   12.020000   11.370000
  Q     19.350000   12.350000   12.740000
  Q     19.710000   12.540000   12.030000
  Q      6.910000    8.190000   20.020000
  Q      8.180000    8.980000   20.260000
  Q      7.540000    8.670000   19.780000
  Q      9.830000   18.350000    3.510000
  Q      8.520000   18.260000    4.250000
  Q      9.100000   18.000000    3.690000
  Q     10.510000    3.660000    2.790000
  Q     10.330000    5.140000    2.290000
  Q     10.370000    4.510000    2.870000
  Q      3.580000   16.540000    9.970000
  Q      3.540000   17.450000    8.660000
  Q      3.330000   16.820000    9.200000
  Q     12.910000    2.400000   16.180000
  Q     13.210000    1.190000   15.260000
  Q     13.220000    1.620000   15.980000
  Q     10.000000    8.600000    4.740000
  Q     10.260000    7.170000    4.600000
  Q     10.370000    7.950000    4.410000
  Q     13.460000   15.030000    3.010000
  Q     13.460000   14.620000    4.530000
  Q     13.150000   14.670000    3.730000
  Q     14.460000   12.790000    0.760000
  Q     15.900000   13.220000    0.240000
  Q     15.100000   13.320000    0.550000
  Q      7.080000   12.820000   13.910000
  Q      6.800000   13.260000   15.300000
  Q      7.140000   13.360000   14.550000
  Q     13.030000    2.400000    3.960000
  Q     13.370000    2.300000    5.400000
  Q     13.530000    2.420000    4.620000
  Q     20.340000   14.010000    8.000000
  Q     18.930000   13.540000    7.750000
  Q     19.660000   13.880000    7.520000
  Q      7.710000   19.100000   12.570000
  Q      7.780000   19.250000   14.100000
  Q      7.530000   19.460000   13.320000
  Q      7.030000    0.850000    8.590000
  Q      8.310000    1.700000    8.710000
  Q      7.560000    1.480000    8.420000
  Q      6.510000    5.790000   18.300000
  Q      6.910000    4.530000   19.220000
  Q      6.680000    5.330000   19.070000
  Q     17.020000   10.160000    5.190000
  Q     17.730000   11.190000    4.380000
  Q     17.090000   10.680000    4.550000
  Q     12.250000    6.800000   17.610000
  Q     13.610000    6.400000   17.670000
  Q     12.830000    6.270000   17.840000
  Q      6.450000   15.050000    4.160000
  Q      5.450000   15.320000    5.360000
  Q      6.100000   15.490000    4.830000
  Q     18.420000   11.610000   19.270000
  Q     17.850000   13.120000   19.080000
  Q     17.950000   12.260000   18.910000
  Q     14.030000    5.270000    6.450000
  Q     13.890000    3.900000    7.320000
  Q     13.660000    4.630000    6.910000
  Q      9.520000   18.560000    9.380000
  Q      9.210000   17.530000   10.420000
  Q      9.560000   17.780000    9.710000
  Q     16.430000   18.900000   10.880000
  Q     17.820000   18.680000   10.320000
  Q     17.250000   19.060000   10.810000
  Q     16.570000   12.950000    7.950000
  Q     16.800000   11.920000    9.020000
  Q     16.940000   12.620000    8.660000
  Q      3.340000    7.820000   11.880000
  Q      2.420000    6.700000   12.350000
  Q      3.090000    7.220000   12.400000
  Q      3.740000    5.660000   15.420000
  Q      3.400000    5.010000   16.650000
  Q      3.830000    5.040000   15.940000
  Q     19.740000   15.680000   11.400000
  Q     18.840000   16.790000   12.020000
  Q     19.090000   16.200000   11.430000
  Q     11.980000    5.330000    7.400000
  Q     10.490000    5.650000    6.820000
  Q     11.170000    5.700000    7.430000
  Q     12.170000    4.490000   16.900000
  Q     10.860000    3.930000   17.030000
  Q     11.600000    3.960000   16.670000
  Q     16.860000   15.550000    2.780000
  Q     16.340000   14.200000    2.450000
  Q     16.850000   14.740000    2.790000
  Q      7.830000   16.050000    5.580000
  Q      8.960000   15.320000    6.190000
  Q      8.440000   15.960000    6.140000
  Q     11.100000   15.080000    3.720000
  Q      9.800000   15.860000    3.520000
  Q     10.280000   15.180000    3.460000
  Q      7.920000   14.790000    0.730000
  Q      9.080000   13.660000    0.860000
  Q      8.650000   14.340000    0.510000
  Q     16.830000   10.550000   12.540000
  Q     18.120000    9.920000   13.000000
  Q     17.310000    9.930000   12.720000
  Q      2.580000   10.400000   13.910000
  Q      1.330000   11.310000   13.550000
  Q      1.790000   10.590000   13.670000
  Q      4.380000   10.300000   15.720000
  Q      4.320000   11.730000   15.230000
  Q      4.150000   10.920000   15.220000
  Q      4.520000    2.360000   14.590000
  Q      6.070000    2.450000   14.890000
  Q      5.300000    2.140000   14.940000
  Q     18.920000    4.760000   14.890000
  Q     19.280000    3.280000   15.130000
  Q     19.370000    4.100000   15.200000
  Q      5.650000   18.370000    7.560000
  Q      5.890000   19.160000    6.310000
  Q      5.440000   18.930000    6.970000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.259419   19.199618   23.545988
   1 H     1.0000    0     1.008   23.130248   18.576008   24.245186
   2 H     1.0000    0     1.008   20.749193   17.801220   22.053104
   3 C     6.0000    0    12.011   21.183830   21.712953   22.317666
   4 H     1.0000    0     1.008   19.558665   22.903481   22.752303
   5 H     1.0000    0     1.008   22.657816   22.884583   23.205837
   6 C     6.0000    0    12.011   21.731851   21.694056   19.539768
   7 H     1.0000    0     1.008   23.451501   20.560220   19.275207
   8 H     1.0000    0     1.008   22.260974   23.564885   18.651597
   9 C     6.0000    0    12.011   19.275207   20.900371   18.198063
  10 H     1.0000    0     1.008   17.706734   22.374357   18.198063
  11 H     1.0000    0     1.008   18.519316   19.331898   19.161823
  12 O     8.0000    0    15.999   19.596460   20.144481   15.646932
  13 H     1.0000    0     1.008   20.314556   18.557111   15.476857
  14 O     8.0000    0    15.999   19.577563   19.124028   25.681378
  15 H     1.0000    0     1.008   18.576008   17.593350   25.435714
  16 O     8.0000    0    15.999   23.224734   25.700275   13.795001
  17 H     1.0000    0     1.008   22.223179   24.490851   12.850138
  18 H     1.0000    0     1.008   22.109796   26.493960   15.042220
  19 O     8.0000    0    15.999   26.323885   14.815453   19.426385
  20 H     1.0000    0     1.008   26.966392   16.572898   19.634255
  21 H     1.0000    0     1.008   24.528645   14.947734   18.972850
  22 O     8.0000    0    15.999   26.399474   21.164933   14.720967
  23 H     1.0000    0     1.008   26.153810   19.577563   13.851693
  24 H     1.0000    0     1.008   24.963282   22.185385   14.097357
  25 O     8.0000    0    15.999   12.906829   18.708289   19.124028
  26 H     1.0000    0     1.008   11.243870   17.914604   19.369693
  27 H     1.0000    0     1.008   14.191843   17.574453   19.766535
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 281 Q     0.6645    0     0.000   37.794523   20.560220   27.684488
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 283 Q     0.6645    0     0.000   12.264323   12.396603   41.328311
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 328 Q     0.6645    0     0.000   28.119125   32.427700   30.424591
 329 Q     0.6645    0     0.000   26.758522   30.651358   32.163139
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 332 Q     0.6645    0     0.000   15.514652   28.761632   34.808755
 333 Q    -1.3290    0     0.000   14.758761   28.497070   33.448153
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 341 Q     0.6645    0     0.000   31.785194   18.027987   37.038632
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 346 Q     0.6645    0     0.000   32.389906   17.801220   17.536659
 347 Q     0.6645    0     0.000   32.937927   17.839015   20.314556
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 349 Q     0.6645    0     0.000   35.923694   32.257625   17.857912
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 355 Q     0.6645    0     0.000   27.665591   24.415262   32.994618
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 365 Q     0.6645    0     0.000   36.868557   24.339673    7.974644
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 411 Q    -1.3290    0     0.000   19.861022   38.380338    9.618706
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 414 Q    -1.3290    0     0.000   28.194714   14.513097   32.182036
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 416 Q     0.6645    0     0.000    7.804569   21.391700   36.736276
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 430 Q     0.6645    0     0.000   18.330343    8.617151   36.093769
 431 Q     0.6645    0     0.000   20.201172    6.500658   36.490612
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 433 Q     0.6645    0     0.000   36.774071   24.112905   31.822988
 434 Q     0.6645    0     0.000   35.810310   25.114460   29.328550
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 464 Q     0.6645    0     0.000   28.856118   31.898577   35.016625
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 478 Q     0.6645    0     0.000   35.281187   27.344337   24.679823
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 487 Q     0.6645    0     0.000   32.578879   28.856118   20.560220
 488 Q     0.6645    0     0.000   31.463940   26.985289   18.424830
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 491 Q     0.6645    0     0.000   22.979070   29.838776   36.339434
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 493 Q     0.6645    0     0.000   37.492166   22.714508   21.486186
 494 Q     0.6645    0     0.000   36.566201   23.338118   24.075111
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 497 Q     0.6645    0     0.000   15.457960   16.969741   38.285851
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 500 Q     0.6645    0     0.000   16.100467   34.506399    8.031336
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 503 Q     0.6645    0     0.000   19.520871    9.713192    4.327473
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 505 Q     0.6645    0     0.000    6.765220   31.256070   18.840570
 506 Q     0.6645    0     0.000    6.689631   32.975721   16.365028
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 508 Q     0.6645    0     0.000   24.396364    4.535343   30.575769
 509 Q     0.6645    0     0.000   24.963282    2.248774   28.837221
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 511 Q     0.6645    0     0.000   18.897261   16.251645    8.957302
 512 Q     0.6645    0     0.000   19.388590   13.549336    8.692740
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 514 Q     0.6645    0     0.000   25.435714   28.402584    5.688076
 515 Q     0.6645    0     0.000   25.435714   27.627796    8.560459
 516 Q    -1.3290    0     0.000   24.849899   27.722282    7.048678
 517 Q     0.6645    0     0.000   27.325440   24.169597    1.436192
 518 Q     0.6645    0     0.000   30.046646   24.982179    0.453534
 519 Q    -1.3290    0     0.000   28.534865   25.171152    1.039349
 520 Q     0.6645    0     0.000   13.379261   24.226289   26.286091
 521 Q     0.6645    0     0.000   12.850138   25.057769   28.912810
 522 Q    -1.3290    0     0.000   13.492645   25.246741   27.495515
 523 Q     0.6645    0     0.000   24.623132    4.535343    7.483315
 524 Q     0.6645    0     0.000   25.265638    4.346370   10.204521
 525 Q    -1.3290    0     0.000   25.567995    4.573137    8.730535
 526 Q     0.6645    0     0.000   38.437030   26.475063   15.117809
 527 Q     0.6645    0     0.000   35.772516   25.586892   14.645378
 528 Q    -1.3290    0     0.000   37.152016   26.229399   14.210741
 529 Q     0.6645    0     0.000   14.569788   36.093769   23.753858
 530 Q     0.6645    0     0.000   14.702069   36.377228   26.645138
 531 Q    -1.3290    0     0.000   14.229638   36.774071   25.171152
 532 Q     0.6645    0     0.000   13.284775    1.606267   16.232747
 533 Q     0.6645    0     0.000   15.703624    3.212534   16.459515
 534 Q    -1.3290    0     0.000   14.286330    2.796795   15.911494
 535 Q     0.6645    0     0.000   12.302117   10.941514   34.581988
 536 Q     0.6645    0     0.000   13.058008    8.560459   36.320536
 537 Q    -1.3290    0     0.000   12.623371   10.072240   36.037077
 538 Q     0.6645    0     0.000   32.163139   19.199618    9.807679
 539 Q     0.6645    0     0.000   33.504844   21.146035    8.277000
 540 Q    -1.3290    0     0.000   32.295420   20.182275    8.598254
 541 Q     0.6645    0     0.000   23.149145   12.850138   33.278077
 542 Q     0.6645    0     0.000   25.719173   12.094247   33.391461
 543 Q    -1.3290    0     0.000   24.245186   11.848583   33.712714
 544 Q     0.6645    0     0.000   12.188734   28.440378    7.861261
 545 Q     0.6645    0     0.000   10.299007   28.950604   10.128932
 546 Q    -1.3290    0     0.000   11.527329   29.271858    9.127377
 547 Q     0.6645    0     0.000   34.808755   21.939720   36.415023
 548 Q     0.6645    0     0.000   33.731611   24.793207   36.055975
 549 Q    -1.3290    0     0.000   33.920584   23.168042   35.734721
 550 Q     0.6645    0     0.000   26.512858    9.958857   12.188734
 551 Q     0.6645    0     0.000   26.248296    7.369932   13.832795
 552 Q    -1.3290    0     0.000   25.813659    8.749432   13.058008
 553 Q     0.6645    0     0.000   17.990193   35.073317   17.725631
 554 Q     0.6645    0     0.000   17.404378   33.126899   19.690946
 555 Q    -1.3290    0     0.000   18.065782   33.599331   18.349241
 556 Q     0.6645    0     0.000   31.048200   35.715824   20.560220
 557 Q     0.6645    0     0.000   33.674920   35.300084   19.501974
 558 Q    -1.3290    0     0.000   32.597776   36.018180   20.427940
 559 Q     0.6645    0     0.000   31.312762   24.471953   15.023323
 560 Q     0.6645    0     0.000   31.747399   22.525536   17.045330
 561 Q    -1.3290    0     0.000   32.011961   23.848344   16.365028
 562 Q     0.6645    0     0.000    6.311685   14.777658   22.449946
 563 Q     0.6645    0     0.000    4.573137   12.661165   23.338118
 564 Q    -1.3290    0     0.000    5.839254   13.643823   23.432604
 565 Q     0.6645    0     0.000    7.067576   10.695850   29.139577
 566 Q     0.6645    0     0.000    6.425069    9.467528   31.463940
 567 Q    -1.3290    0     0.000    7.237651    9.524220   30.122235
 568 Q     0.6645    0     0.000   37.303194   29.630906   21.542878
 569 Q     0.6645    0     0.000   35.602440   31.728502   22.714508
 570 Q    -1.3290    0     0.000   36.074872   30.613563   21.599570
 571 Q     0.6645    0     0.000   22.638919   10.072240   13.983973
 572 Q     0.6645    0     0.000   19.823227   10.676953   12.887932
 573 Q    -1.3290    0     0.000   21.108241   10.771439   14.040665
 574 Q     0.6645    0     0.000   22.997967    8.484870   31.936372
 575 Q     0.6645    0     0.000   20.522426    7.426624   32.182036
 576 Q    -1.3290    0     0.000   21.920823    7.483315   31.501735
 577 Q     0.6645    0     0.000   31.860783   29.385241    5.253439
 578 Q     0.6645    0     0.000   30.878125   26.834111    4.629829
 579 Q    -1.3290    0     0.000   31.841885   27.854563    5.272336
 580 Q     0.6645    0     0.000   14.796556   30.330104   10.544672
 581 Q     0.6645    0     0.000   16.931946   28.950604   11.697405
 582 Q    -1.3290    0     0.000   15.949289   30.160029   11.602918
 583 Q     0.6645    0     0.000   20.975960   28.497070    7.029781
 584 Q     0.6645    0     0.000   18.519316   29.971056    6.651836
 585 Q    -1.3290    0     0.000   19.426385   28.686043    6.538452
 586 Q     0.6645    0     0.000   14.966631   27.949050    1.379500
 587 Q     0.6645    0     0.000   17.158713   25.813659    1.625164
 588 Q    -1.3290    0     0.000   16.346131   27.098673    0.963760
 589 Q     0.6645    0     0.000   31.804091   19.936611   23.697166
 590 Q     0.6645    0     0.000   34.241838   18.746083   24.566440
 591 Q    -1.3290    0     0.000   32.711159   18.764981   24.037316
 592 Q     0.6645    0     0.000    4.875493   19.653152   26.286091
 593 Q     0.6645    0     0.000    2.513336   21.372803   25.605789
 594 Q    -1.3290    0     0.000    3.382610   20.012200   25.832556
 595 Q     0.6645    0     0.000    8.277000   19.464179   29.706495
 596 Q     0.6645    0     0.000    8.163617   22.166488   28.780529
 597 Q    -1.3290    0     0.000    7.842363   20.635809   28.761632
 598 Q     0.6645    0     0.000    8.541562    4.459754   27.571104
 599 Q     0.6645    0     0.000   11.470638    4.629829   28.138022
 600 Q    -1.3290    0     0.000   10.015549    4.044014   28.232508
 601 Q     0.6645    0     0.000   35.753618    8.995096   28.138022
 602 Q     0.6645    0     0.000   36.433920    6.198302   28.591556
 603 Q    -1.3290    0     0.000   36.603995    7.747877   28.723837
 604 Q     0.6645    0     0.000   10.676953   34.714269   14.286330
 605 Q     0.6645    0     0.000   11.130487   36.207153   11.924172
 606 Q    -1.3290    0     0.000   10.280110   35.772516   13.171391

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.107203684965     0.00000000     0.00000000
 H      1   2   0     1.115616421536   104.79374710     0.00000000
 C      1   2   3     1.480878117875   116.00901603   243.30620439
 H      4   1   2     1.090596167241   116.58616041   220.56644224
 H      4   1   2     1.101680534456   107.40104982   329.51399533
 C      4   1   2     1.498365776438   114.79655804    87.81485848
 H      7   4   1     1.098954048175   106.79164357   311.68317960
 H      7   4   1     1.131105653774   116.72610112   197.53093824
 C      7   4   1     1.539642815721   106.90688205    80.60741705
 H     10   7   4     1.138990781350   115.37116367    71.78566519
 H     10   7   4     1.053090689352   108.20317352   314.25032064
 O     10   7   4     1.418238343862   114.49953665   195.65223326
 H     13  10   7     0.926336871770   113.41617767    74.79543441
 O      1   2   3     1.438957956300   106.39880305   119.73550521
 H     15   1   2     0.976678043165   104.72398053   256.87067976
 O      9   7   4     2.853401478937   139.91701587   186.43139656
 H     17   9   7     0.969793792515    96.04679717    25.22427931
 H     17   9   7     0.979846926821    57.00621759   132.21417206
 O      8   7   4     3.399764697740   148.80594280    68.99857267
 H     20   8   7     0.996293129556    47.19487968   206.47657892
 H     20   8   7     0.982344135219    59.87848083    32.15070839
 O      8   7   4     2.888615585363   119.53781523   200.56070766
 H     23   8   7     0.966488489326   103.18918443   248.43961457
 H     23   8   7     0.988989383158    85.63362569   350.02757704
 O     12  10   7     2.988344023033   117.47082408   149.77665476
 H     26  12  10     0.983717439105   159.28281198   169.71293147
 H     26  12  10     0.968504001024    50.82129777   173.25798925
 O     15   1   2     2.909467305195   105.56788998    51.01424929
 H     29  15   1     0.923309265631    14.06530286   221.63216682
 H     29  15   1     0.976370831191   113.64448809   283.34321501
 O     26  12  10     3.308609980037    92.78032840   270.32406210
 H     32  26  12     1.023962889953    97.95212103   198.42071632
 H     32  26  12     0.942125257065     7.47991897   332.59694111
 O     26  12  10     2.696831474156    74.15435451    82.00657501
 H     35  26  12     0.937549998667    20.75698843   263.54705841
 H     35  26  12     0.984784240329   126.50996684   225.27064652
 O     29  15   1     2.983303538026    92.47219267   151.70598592
 H     38  29  15     0.998899394334   119.45732770   236.96492943
 H     38  29  15     0.904046458983    11.36075419   259.27483529
 O     31  29  15     2.886069992221    96.70279451   245.10869096
 H     41  31  29     0.980815986819    51.32273220     2.20724061
 H     41  31  29     0.936536171218   106.83484220   255.02627305
 O     21  20   8     1.873072342436   157.11176750   245.24788976
 H     44  21  20     1.001199280863    93.93826964    71.48361216
 H     44  21  20     0.950473566176    98.86639064   175.41725348
 O     18  17   9     2.009601950636   176.19344933    94.72562713
 H     47  18  17     0.970000000000   108.59219081   271.41514485
 H     47  18  17     0.959009906101   110.06484334    24.72814381
 O     17   9   7     2.987674681086   138.66586449   224.86160836
 H     50  17   9     0.982700361250    78.77552785    75.05491924
 H     50  17   9     0.925958962374    22.99701428   270.72025550
 O     22  20   8     2.149813945438   176.15355944   163.19815273
 H     53  22  20     0.989646401499   106.43376972   342.07341958
 H     53  22  20     0.946308617735   126.97796493   118.92833980
 O     20   8   7     2.860104893181   146.78675032   137.28190945
 H     56  20   8     0.916842407396    21.98962670    85.81312629
 H     56  20   8     1.011978260636   107.14640462   195.10244831
 O     31  29  15     2.728186210654    83.89692574    90.07889563
 H     59  31  29     0.964676111449    39.91484861    30.64509920
 H     59  31  29     0.972059668950    64.80595870   220.21951388
 O     19  17   9     1.597122412340   164.36093567   134.35543243
 H     62  19  17     0.986154146166   123.84507865   220.31870295
 H     62  19  17     0.949368210970   141.46145320    44.68550369
 O     31  29  15     1.996722314194   165.00994895   255.85546331
 H     65  31  29     0.959687449121    75.72489216     2.69448875
 H     65  31  29     1.007670581093    92.85452453   255.23578926
 O     59  31  29     2.978607056998   123.07701841    35.57042563
 H     68  59  31     0.957966596495   114.41643461   257.76511467
 H     68  59  31     0.976575649911    12.71514566   190.58925852
 O     26  12  10     3.008222066271    96.88149506   357.89063071
 H     71  26  12     0.995690715032   123.06309148   273.25102771
 H     71  26  12     0.978468190592    26.16182802   293.94884845
 O     27  26  12     2.043061428347   168.87083051   258.22058549
 H     74  27  26     0.951052049049   112.47842543   290.03750314
 H     74  27  26     0.969845348496    97.35327530    39.60750473
 O     28  26  12     1.917498370273   161.62325363   209.35452990
 H     77  28  26     0.969845348496   135.41148104   270.17210896
 H     77  28  26     0.956713123146    97.65597036    17.86850479
 O      2   1   3     3.415406271588   136.95445646   291.67675713
 H     80   2   1     0.981325634028   150.61105409   283.28915204
 H     80   2   1     0.945145491446    52.97760546   319.55484440
 O     24  23   8     2.063080221417   160.66650640   281.84716659
 H     83  24  23     0.912414379545   124.80733513    61.60779726
 H     83  24  23     0.959062041789   114.92967172   189.54198248
 O     51  50  17     1.879654223521   172.63563732     6.38015108
 H     86  51  50     0.972676719162   134.76556849   141.45564924
 H     86  51  50     0.938189746267   120.09247802   340.62088459
 O     16  15   1     2.017647144572   150.61737786    81.74999560
 H     89  16  15     0.969587541174    82.22951354    92.32376454
 H     89  16  15     0.973550204150   157.56420333   341.26933070
 O     20   8   7     2.729597039858   130.82826575   310.43820856
 H     92  20   8     0.966488489326     9.50576634   199.28680149
 H     92  20   8     0.971905345185   103.67087467   345.06868384
 Q     58  56  20     4.233131228771   126.87153497   115.43541409
 Q     95  58  56     1.533264491208   152.54108370   212.99190419
 Q     95  58  56     0.837436564762   147.23609403   263.19112791
 Q     76  74  27     2.093657087491    86.49322930   175.10210758
 Q     98  76  74     1.509238218440   117.21528102    26.45915197
 Q     98  76  74     0.827888881433   141.75523558    26.04226562
 Q     68  59  31     5.123289958611   116.45177168    55.65509305
 Q    101  68  59     1.450310311623   144.57613731   202.73880248
 Q    101  68  59     0.805543294926   119.29049677   189.60282574
 Q     33  32  26     3.822943891819   102.24130302   189.76048627
 Q    104  33  32     1.695965801542    46.27912915   104.71664024
 Q    105 104  33     0.902939643609    20.09852469   118.72610313
 Q     92  20   8     5.061728953628    98.32097717   247.34016735
 Q    107  92  20     1.490503270711    64.86630381   118.97106361
 Q    107  92  20     0.828613299435    47.09049446   142.60485666
 Q     78  77  28     2.831430733746   121.08473983    90.18403879
 Q    110  78  77     1.526630276131    70.34660074   167.47510485
 Q    111 110  78     0.835763124336    28.53610723   301.90794678
 Q     38  29  15     5.964905699171   141.97569204   109.03336675
 Q    113  38  29     1.521216618368    16.15971036   131.83593130
 Q    114 113  38     0.827586853448    24.86895591   120.18745006
 Q     72  71  26     3.957221247290   115.53083630   241.19441373
 Q    116  72  71     1.477497884939    55.07627290   331.63171002
 Q    116  72  71     0.811233628494    64.23948958     2.70478255
 Q     37  35  26     5.367056921628    96.20742529   222.58296838
 Q    119  37  35     1.521479543076    60.93412385    87.12103240
 Q    120 119  37     0.812219182241    25.04301315    38.63428220
 Q    112 111 110     4.108661582559   113.67930940   215.18835875
 Q    122 112 111     1.467446762237    72.14920077    57.49494213
 Q    123 122 112     0.816639455329    27.96966239   183.96316525
 Q     38  29  15     2.083122656014   108.90279646    39.86215231
 Q    125  38  29     1.526630276131   127.49642110    79.83648725
 Q    125  38  29     0.832165848855   151.33195347    81.69868092
 Q     49  47  18     2.106110158562   154.33418022   162.54258578
 Q    128  49  47     1.584550409422    73.18866199   214.35476529
 Q    129 128  49     0.850470458041    21.94151015   301.10903954
 Q    101  68  59     5.137061416802    67.00997485    95.64398607
 Q    131 101  68     1.522793485670    81.69447001    14.16753550
 Q    131 101  68     0.834865258590   106.83229069    11.38645553
 Q    123 122 112     2.226432123376   141.46017328   349.93762579
 Q    134 123 122     1.637711818361    73.00265461    24.78177225
 Q    134 123 122     0.876013698523    57.95310597    45.28269163
 Q     83  24  23     2.313028318028    83.16274794   314.23985831
 Q    137  83  24     1.447376937774   156.97863036   178.96872175
 Q    137  83  24     0.791770168673   171.35921358   290.62737191
 Q     43  41  31     3.279954267974   111.71833874    41.44361079
 Q    140  43  41     1.534991856656   146.49654600   333.05765905
 Q    140  43  41     0.842436941260   136.82869187   295.56736397
 Q    117 116  72     2.442519191327   135.97793405   236.17227106
 Q    143 117 116     1.563841424186    58.15798048   145.16077549
 Q    144 143 117     0.843148859929    23.38975497   315.02583578
 Q     52  50  17     3.217825352626    97.17984915   139.88086336
 Q    146  52  50     1.761732102222    81.45220796   110.42700931
 Q    147 146  52     0.924770241736    20.92005443   224.04521767
 Q     90  89  16     2.151325173004   147.05141074   141.45530076
 Q    149  90  89     1.498999666444    81.79739500   206.93790216
 Q    149  90  89     0.801810451416    57.98381809   194.13244732
 Q     75  74  27     2.111066081391   146.58692751    88.97705836
 Q    152  75  74     1.463352315746    96.32062109   152.78618231
 Q    153 152  75     0.816945530620    29.02861723    29.80100465
 Q    110  78  77     2.904634228264   143.90440507   337.52497579
 Q    155 110  78     1.552385261461   132.97035713   217.52625529
 Q    155 110  78     0.851469318296   148.56854446   184.70201146
 Q     85  83  24     5.245588622833   128.07233665   141.09785676
 Q    158  85  83     1.530163389969    95.86644946   241.36155120
 Q    158  85  83     0.846817571854   111.35562898   263.82748524
 Q     91  89  16     2.484451649761   162.59542709   303.48192684
 Q    161  91  89     1.469149413777    84.15043222   131.91262217
 Q    162 161  91     0.812034482026    25.98479835    28.14662876
 Q     66  65  31     4.459035770209    97.52352289   145.59185702
 Q    164  66  65     1.539155612666   117.88798049    82.82046843
 Q    165 164  66     0.828070045346    23.91584752   118.47111885
 Q    161  91  89     2.448142152735   116.20664600   332.22603230
 Q    167 161  91     1.566333297865    60.53004917    91.99752181
 Q    168 167 161     0.842258867570    23.58035313    37.62005738
 Q    155 110  78     2.350021276499    55.20780470   321.75766386
 Q    170 155 110     1.617219836633    83.46857387    54.82853040
 Q    171 170 155     0.886679197906    24.46564577   324.25252274
 Q    148 147 146     2.114473929846   118.14592045   201.88853695
 Q    173 148 147     1.573975857502   154.78048239    45.60686458
 Q    173 148 147     0.848881617188   174.50849569   352.07822328
 Q    103 101  68     1.950692184841   101.43004780    32.66268771
 Q    176 103 101     1.590000000000   145.18456794   276.64856382
 Q    177 176 103     0.844985206971    24.65963586   159.03079911
 Q     37  35  26     4.466911684822   124.94546758   172.65545973
 Q    179  37  35     1.476685477683   111.44843800   135.46943937
 Q    179  37  35     0.827345151675    91.60636855   154.95415987
 Q    129 128  49     3.500699930014   112.86766197   190.90359813
 Q    182 129 128     1.562465999630   123.69186384     9.37346586
 Q    182 129 128     0.856329375883   103.16193100   353.37031754
 Q    156 155 110     2.525925572934   114.84411874    22.76071556
 Q    185 156 155     1.523515671071    64.27925670   165.73589827
 Q    186 185 156     0.830301150186    26.24213634    33.36341624
 Q    138 137  83     3.736361866843   105.07379008   216.34414527
 Q    188 138 137     1.551031914565   102.55758303   215.58216358
 Q    188 138 137     0.841724420461   124.02078154   204.72507812
 Q    179  37  35     4.861532680133   120.54097382   280.30474447
 Q    191 179  37     1.497664849023   127.07015854    79.97486823
 Q    192 191 179     0.835822947759    26.86322020   210.53375332
 Q    177 176 103     2.296105398278   149.99083248   253.38450527
 Q    194 177 176     1.552707313050    96.72666554   161.85830226
 Q    194 177 176     0.827042925125    73.89416982   162.70347441
 Q    164  66  65     2.882550953583    74.48668240   201.52728034
 Q    197 164  66     1.545865453395   147.22623784   165.36956180
 Q    197 164  66     0.844926032266   122.41312835   170.57412335
 Q     71  26  12     1.809475062000   108.45688022    77.78275750
 Q    200  71  26     1.427900556762   150.01359521   208.93326173
 Q    200  71  26     0.811171991627   155.97142575   143.74179203
 Q    132 131 101     2.395224415373   107.65647477    18.16351347
 Q    203 132 131     1.448930640162    83.60422786   224.93316392
 Q    204 203 132     0.800249960950    27.31697726    62.21386709
 Q     43  41  31     2.768212419595    82.06272051   172.59319366
 Q    206  43  41     1.558236182355   110.77635699    80.00202278
 Q    206  43  41     0.841011296000   121.26569206    57.42050972
 Q     57  56  20     2.658815525756    89.31602058   184.89561088
 Q    209  57  56     1.510430402236    58.08798354   326.04829025
 Q    209  57  56     0.841961994392    84.58387823   331.82151216
 Q    192 191 179     2.363281616736   115.69111452     0.83720428
 Q    212 192 191     1.556984264532    67.96304029   207.69883721
 Q    213 212 192     0.848056601885    24.82473090   306.69679817
 Q    104  33  32     2.515909378336   103.33881235   304.69297379
 Q    215 104  33     1.564288975861    58.66462667   273.07255859
 Q    216 215 104     0.842436941260    24.17935248    19.29978352
 Q    178 177 176     1.962269094696   107.33352410   247.33791048
 Q    218 178 177     1.527121475194   125.44956860     4.02498541
 Q    219 218 178     0.824984848346    25.31173307   196.79729290
 Q    108 107  92     2.373878682663   140.70361396   246.68635710
 Q    221 108 107     1.506552355546    64.63248301   250.97490610
 Q    221 108 107     0.830782763423    47.32969018   228.55058409
 Q    163 162 161     1.938710911921    87.27302661   115.17225956
 Q    224 163 162     1.463557310118   152.22066345   350.18306310
 Q    224 163 162     0.811726554943   171.47114080    60.29529620
 Q    105 104  33     2.818971443630   129.91729253   237.63024038
 Q    227 105 104     1.728814622798   131.69391916   313.66759491
 Q    228 227 105     0.894762538331    21.58503449   172.89775155
 Q     37  35  26     2.713392710243   125.60278213   296.85378511
 Q    230  37  35     1.640426773739   131.11610239   266.11983567
 Q    231 230  37     0.881419309977    22.86387376   109.08819307
 Q    149  90  89     2.664075824747   122.17436376     6.93626275
 Q    233 149  90     1.581834378182    72.96575316    58.94656732
 Q    234 233 149     0.857962703152    22.98569801    12.30087500
 Q     43  41  31     3.199531215663   109.21536336   264.92878223
 Q    236  43  41     1.665893153837    78.43907262    57.65161108
 Q    237 236  43     0.887524647545    20.22040015   242.32017857
 Q    221 108 107     2.253242108607   144.18135823    41.60998251
 Q    239 221 108     1.494991638773   110.70895302   261.06671904
 Q    240 239 221     0.825227241431    26.31072350   348.25473066
 Q    213 212 192     3.724097206035    98.33765561   237.97237683
 Q    242 213 212     1.523811011904    23.48356557   302.59087760
 Q    242 213 212     0.837914076741    42.41716027   270.71982484
 Q     92  20   8     1.612358520925    97.91306876   218.78119358
 Q    245  92  20     1.548515418070   146.91326928   118.71735114
 Q    245  92  20     0.845813218152   170.61496258   151.59784431
 Q    146  52  50     2.434871659862    67.18398644   358.00102529
 Q    248 146  52     1.517300233968   127.33349141   308.66495282
 Q    248 146  52     0.827707677867   132.88063912   275.61461404
 Q    120 119  37     2.953116997344   136.56330542   240.32663721
 Q    251 120 119     1.506817839024    58.51991670     5.50946498
 Q    251 120 119     0.840832920383    33.92006948    19.65664884
 Q    107  92  20     2.518213652572   156.52797274   323.23078441
 Q    254 107  92     1.506021248190    74.72089519    48.03616603
 Q    254 107  92     0.812096053432    59.25685889    72.00731612
 Q    211 209  57     2.020841408919    95.32144364   105.29159760
 Q    257 211 209     1.508641773252   153.92394047   201.68643528
 Q    257 211 209     0.842436941260   178.10458800   309.14669782
 Q     54  53  22     2.281709885152   119.17299831    91.35375318
 Q    260  54  53     1.522268044728   121.89681357    41.39931382
 Q    261 260  54     0.818290901819    25.34062590   158.68264475
 Q     98  76  74     2.345378434283    86.30094265   186.33655998
 Q    263  98  76     1.470408106615    87.86628098   317.14931192
 Q    264 263  98     0.800062497559    27.12807334    48.21157192
 Q    152  75  74     2.677797602508   138.30531174    69.14828369
 Q    266 152  75     1.454991408909    84.34827829   256.39162573
 Q    266 152  75     0.822800097229    72.64561966   230.35725464
 Q    106 105 104     2.014298885469   114.38788181   118.32430054
 Q    269 106 105     1.523351568089   158.55239967    59.15985377
 Q    269 106 105     0.822070556583   173.82876900   190.83360507
 Q    240 239 221     4.179916267104   130.82439769   204.05919795
 Q    272 240 239     1.489160837519   120.60681544    45.25985642
 Q    272 240 239     0.811418511004   120.70415092    77.50756456
 Q    140  43  41     3.711738137315    90.03529708   112.65300553
 Q    275 140  43     1.600031249695   144.84622974   277.69198418
 Q    276 275 140     0.847761758987    22.79530654   302.63937235
 Q    272 240 239     2.061795334169    98.46342672   294.42484033
 Q    278 272 240     1.607389187471    69.46723326   276.73316630
 Q    278 272 240     0.853756405540    64.52582468   300.10798431
 Q    255 254 107     2.756610237230   106.36052174    77.69035857
 Q    281 255 254     1.407408966861   145.02972014   131.47147086
 Q    281 255 254     0.792969104064   123.63580934   161.07784529
 Q    198 197 164     2.873830196793   134.84225417    97.79206608
 Q    284 198 197     1.422005625868    79.81958671   159.42677495
 Q    284 198 197     0.791580697087    95.47377452   136.96346470
 Q    180 179  37     2.663794286352    91.35037344   180.52142563
 Q    287 180 179     1.488455575420   133.48238755    35.57211151
 Q    287 180 179     0.823711114408   107.92741657    35.90683930
 Q    121 120 119     1.806460627858   103.82870010   123.49125777
 Q    290 121 120     1.576419994798   146.92559048    38.83054074
 Q    291 290 121     0.845517592957    24.26875629   206.39227875
 Q    289 287 180     1.940051545707    97.61984887   280.47961923
 Q    293 289 287     1.477937752410   158.29573171    51.51750322
 Q    294 293 289     0.810123447383    25.69672851   227.75443840
 Q     35  26  12     1.853456230937    76.35692949   127.70310258
 Q    296  35  26     1.592607924129   153.92542866   178.54275944
 Q    296  35  26     0.845103543952   169.57381240   252.92273023
 Q    247 245 246     3.579539076473   120.57395620   148.19130613
 Q    299 247 245     1.595619002143    10.81138503    26.70238481
 Q    300 299 247     0.864002314812    22.59509993   212.08876667
 Q    158  85  83     2.467468338196    31.59812054    25.52197628
 Q    302 158  85     1.558139916696    67.83330972    92.70062840
 Q    302 158  85     0.850529246999    56.06427113    66.90266158
 Q    114 113  38     2.388639780293   135.47088973   260.43665451
 Q    305 114 113     1.565982119949    82.75086041   125.54432061
 Q    306 305 114     0.844985206971    24.90302504   359.10877711
 Q    194 177 176     3.568346956225   160.38624601   325.91800405
 Q    308 194 177     1.531339283111    60.35261052   323.74146635
 Q    309 308 194     0.834625664595    24.27384542   333.22424196
 Q    165 164  66     2.997031865029   111.57567330   310.44414313
 Q    311 165 164     1.496963593412    45.06132874    69.78701514
 Q    312 311 165     0.823711114408    25.88017548    30.26931198
 Q    170 155 110     3.143882949475   112.72902243   241.51905025
 Q    314 170 155     1.624222891108   118.68980202   110.83816114
 Q    314 170 155     0.872868833216   136.49482891    93.40474289
 Q    315 314 170     2.335765399179   167.94203284   246.43190324
 Q    317 315 316     1.547643369772    89.89222161   196.68805486
 Q    317 315 316     0.840832920383    69.45960665   211.22949926
 Q    239 221 108     2.395537517970    63.96465123    38.03253352
 Q    320 239 221     1.499533260718    83.10729626    76.10521132
 Q    320 239 221     0.818596359630    62.55199988    93.67698911
 Q    220 219 218     1.873979722409    96.26831631   108.11553370
 Q    323 220 219     1.477734752924   156.19756729    62.70346359
 Q    324 323 220     0.842080756222    28.94793789   229.05091834
 Q    176 103 101     3.159003007279    95.00863513    82.21833822
 Q    326 176 103     1.458560934620   123.91550066   306.84359994
 Q    327 326 176     0.817863069224    27.97655645    52.68037550
 Q    205 204 203     2.107700168430   111.36231891   136.43766159
 Q    329 205 204     1.499466571818   130.71653263   353.47723209
 Q    329 205 204     0.821583836258   153.81952164   335.04378736
 Q    215 104  33     2.420433845409    96.63106417   107.62279035
 Q    332 215 104     1.505257453062    79.09592921   168.13541882
 Q    333 332 215     0.835463942968    26.25995831    30.07803090
 Q    180 179  37     4.084189025988   112.26484800    60.41361385
 Q    335 180 179     1.458595214581   114.16009798   328.15916680
 Q    336 335 180     0.802371485037    27.91067322    74.13263239
 Q    181 179  37     1.970203035223    92.86239785    77.35221563
 Q    338 181 179     1.584708175028   133.94746589   181.49756108
 Q    338 181 179     0.851704173995   155.97844960   202.92761498
 Q    241 240 239     2.001424492705   112.02202062   240.98138667
 Q    341 241 240     1.583729774930   154.79387084    16.67306112
 Q    342 341 241     0.849529281426    22.11975658   120.83274164
 Q     50  17   9     2.199681795169   132.63573222   240.87323805
 Q    344  50  17     1.548483128742   149.82451979    20.92292082
 Q    345 344  50     0.842674314311    24.40223402   292.26025827
 Q     44  21  20     2.200068180762   100.78899939   319.73327276
 Q    347  44  21     1.498465882161    81.55776198   274.73790896
 Q    347  44  21     0.826438140456   107.29692990   275.84114420
 Q    250 248 146     3.671852393547   134.49688787   302.31163048
 Q    350 250 248     1.628404126745     7.83793191   327.24636523
 Q    350 250 248     0.874356906532    28.68833220   301.62439634
 Q     85  83  24     2.315275361593   165.95372173   346.00030478
 Q    353  85  83     1.581960808617    64.69607069   163.99095550
 Q    353  85  83     0.849764673307    50.18016973   143.28694076
 Q     67  65  31     2.167879147923   151.23818848   355.05001183
 Q    356  67  65     1.540973718141    75.20804551   208.10186773
 Q    356  67  65     0.828673639016    57.33874293   188.61132537
 Q    317 315 316     2.113078323205   105.41814107   347.77232604
 Q    359 317 315     1.565535052306    86.00106368    90.80976670
 Q    360 359 317     0.855745289207    24.01851629    48.98039647
 Q    346 345 344     2.034379512284    87.14124309   130.96149998
 Q    362 346 345     1.701352403237   170.50719953   160.51127473
 Q    363 362 346     0.891964124839    18.27547589   166.54257155
 Q     87  86  51     3.115268848751   129.42378038    77.54231245
 Q    365  87  86     1.552610704588    97.91564608   237.89911952
 Q    365  87  86     0.836839291621    83.84978501   218.14064991
 Q    108 107  92     3.326649966558   121.53595036    72.46356718
 Q    368 108 107     1.542886904475   104.17955463   139.01671678
 Q    369 368 108     0.817373843477    23.60444239   118.05331390
 Q    195 194 177     1.905623257625   101.30829023    45.46225010
 Q    371 195 194     1.479831071440   159.68552396    50.94679559
 Q    372 371 195     0.833126641034    28.47875295   132.75331874
 Q    332 215 104     2.672901045681   118.77227201    28.71230541
 Q    374 332 215     1.520624871558    51.39902640   127.22864749
 Q    375 374 332     0.836540495135    25.66132456    39.41510597
 Q    365  87  86     2.331823320923    69.47554680   324.64883656
 Q    377 365  87     1.543405325895   104.97072346   308.36108399
 Q    377 365  87     0.831444526111   126.91907986   323.46689199
 Q     43  41  31     2.635564455672   159.80782081   331.64732573
 Q    380  43  41     1.603527361787    58.02788645   196.13002672
 Q    380  43  41     0.849058301885    39.98861952   176.72480356
 Q    119  37  35     2.754069715893   154.04780273   315.63837664
 Q    383 119  37     1.541590088188    70.63918034    44.27677043
 Q    384 383 119     0.845281018360    25.15443824    12.88219667
 Q    118 116  72     1.811104635299   108.96559890   186.01083434
 Q    386 118 116     1.578005069700   164.24764382   333.53343224
 Q    387 386 118     0.847761758987    23.23192610   179.18753070
 Q    202 200  71     2.122451412871   113.37973662   232.59945884
 Q    389 202 200     1.506154042587   165.02685483   276.49166070
 Q    390 389 202     0.830000000000    25.95704806    95.11069698
 Q    190 188 138     2.101071155387   117.01845105   261.24475478
 Q    392 190 188     1.629386387570   163.26137844   253.68359029
 Q    392 190 188     0.857088093489   173.57711470    53.98621301
 Q    292 291 290     1.935096896799   110.34325395   240.20407423
 Q    395 292 291     1.472718574610   150.08272545   183.21313007
 Q    395 292 291     0.821035931004   166.10617207   120.07550306
 Q    143 117 116     2.355949914578   133.52465804   299.91200236
 Q    398 143 117     1.405169028978    68.33072330   231.46321309
 Q    398 143 117     0.792590688817    47.84995362   205.98512981
 Q    302 158  85     2.128403157299   134.38978355   226.70162757
 Q    401 302 158     1.542919310917    96.86267517   199.31831432
 Q    401 302 158     0.832225930863    75.39309927   188.03146160
 Q    105 104  33     2.515611257726   171.92599587    12.01509417
 Q    404 105 106     1.439826378422    70.51615858   204.87881920
 Q    405 404 105     0.820975030071    29.40279498   323.25246429
 Q     62  19  17     2.232173828357    88.05497493   308.12596198
 Q    407  62  19     1.519901312586   157.21350053   329.77052487
 Q    407  62  19     0.833426661441   175.15287598    71.86719323
 Q    345 344  50     3.115991014108   163.12115224   340.91037742
 Q    410 345 344     1.589024858207    68.77198751     8.83229647
 Q    410 345 344     0.855219270129    91.52456675    10.75763950
 Q    223 221 108     1.821153480627    81.72711227   241.58240542
 Q    413 223 221     1.564161117021   137.85574691   329.19834386
 Q    413 223 221     0.854341851954   161.53658663   341.00252209
 Q    319 317 315     1.926473462054   101.24583255   118.95048742
 Q    416 319 317     1.575468184382   145.67692611    60.93882627
 Q    416 319 317     0.838391316749   168.44422008    94.06096016
 Q    178 177 176     1.932200817721   126.40593827   157.74254146
 Q    419 178 177     1.650757401922   154.20197816    77.74003099
 Q    420 419 178     0.884364178379    22.56602433   180.19909975
 Q    191 179  37     2.255526546064    89.52554799   318.41034027
 Q    422 191 179     1.453203358102   157.63119666   214.60120385
 Q    423 422 191     0.803367910736    27.29169106    49.47406325
 Q     90  89  16     2.234636435754   123.13707293   282.04723344
 Q    425  90  89     1.508940025316   167.06740268   220.93940946
 Q    425  90  89     0.829035584279   158.42542626   321.58225469
 Q     97  95  58     2.085521517511   117.88011742    23.08936262
 Q    428  97  95     1.460342425598   138.92191924    36.44519519
 Q    429 428  97     0.787464284904    27.27619369   177.37148134
 Q    199 197 164     1.981438871124   109.71982972   318.81777099
 Q    431 199 197     1.509503229543   137.96172274    67.33350017
 Q    432 431 199     0.812773031049    26.72728363   191.36830591
 Q    240 239 221     2.232912895749   169.68164632   126.38909864
 Q    434 240 241     1.511092320145    79.60857037   120.78059943
 Q    435 434 240     0.831504660239    25.21042635   309.32916255
 Q    299 247 245     2.265855246921    65.74321690   182.27584132
 Q    437 299 247     1.612575579624   103.78113244   315.13902908
 Q    438 437 299     0.851528038294    21.01734883   209.63859111
 Q    118 116  72     2.116648293884   110.73031097    80.30570324
 Q    440 118 116     1.444852933693   145.18438161   198.02029178
 Q    440 118 116     0.806597793203   166.73029436   258.88990424
 Q    121 120 119     1.951153504981   127.73536531   250.59684041
 Q    443 121 120     1.612761606686   115.08697946   162.09757432
 Q    443 121 120     0.873212459829   136.40373469   151.13971700
 Q    369 368 108     2.512170376388   133.24663742   175.77411201
 Q    446 369 368     1.547707982793    46.78972602   344.44425280
 Q    447 446 369     0.838152730712    24.41636582   166.79206259
 Q    309 308 194     3.240030864051   100.27015812   267.95363122
 Q    449 309 308     1.584108582137   119.72735566   345.04117731
 Q    449 309 308     0.873040663429   123.55947353   314.89059223
 Q    229 228 227     2.415388167562   105.35546899   245.21402730
 Q    452 229 228     1.551193089206   143.58396142    95.38981774
 Q    453 452 229     0.847230783199    24.51975378   207.48027680
 Q    442 440 441     3.431224271306   100.48824520   227.47658597
 Q    455 442 440     1.559134375222    18.05208143   223.58750630
 Q    455 442 440     0.850294066779    39.48619805   246.22935472
 Q    164  66  65     2.020915634063    34.80279280   148.11363532
 Q    458 164  66     1.528332424573   156.28413939    88.61138083
 Q    459 458 164     0.833366666000    24.32393783     5.67793577
 Q    301 300 299     2.085617414580   106.26504317   230.91150708
 Q    461 301 300     1.559679454247   147.22684813    86.73776539
 Q    461 301 300     0.829638475482   166.65694024    54.93019617
 Q    273 272 240     2.041102643181   120.69538370   211.85880618
 Q    464 273 272     1.487044047767    79.71155351    87.76998176
 Q    464 273 272     0.828552955459    60.21808637   107.02704164
 Q    452 229 228     2.443644818708    63.31019547   227.06533090
 Q    467 452 229     1.424254190796    78.32143592   190.23883343
 Q    468 467 452     0.781984654581    28.31379757   100.87601453
 Q     47  18  17     2.064485408038   121.64363450   117.60505434
 Q    470  47  18     1.532873119342   125.87250070   218.45699100
 Q    470  47  18     0.842970936628   151.17011110   219.84948092
 Q    169 168 167     2.127721786325   100.37051849   140.92159772
 Q    473 169 168     1.579271984175   135.27419077   290.69045629
 Q    473 169 168     0.852349693494   154.92189917   267.04092733
 Q    143 117 116     2.721855984434    99.62264292    12.05888427
 Q    476 143 117     1.421759473329   118.73577932   102.72554332
 Q    477 476 143     0.798749021909    27.94631375   166.73265082
 Q    435 434 240     2.742699400226   165.66318618   206.86459341
 Q    479 435 436     1.548418548068    68.83131248   200.43719191
 Q    480 479 435     0.837914076741    24.41698666    35.06858145
 Q     46  44  21     2.835224858807   124.83981905   155.58231637
 Q    482  46  44     1.501366044641    99.57015624   227.39823416
 Q    482  46  44     0.818962758616    79.96244497   243.41806593
 Q    196 194 177     2.290545786488   117.06687845   285.17347518
 Q    485 196 194     1.574325252291   143.50910045   354.31226929
 Q    486 485 196     0.860116271210    24.70136046   166.29169498
 Q    482  46  44     2.471173810156   138.60212384    60.32396009
 Q    488 482  46     1.614032217770    63.97389842   353.40779115
 Q    489 488 482     0.864754300365    22.76634029    75.67922625
 Q    382 380  43     1.752512482124   101.34064494   257.45599483
 Q    491 382 380     1.577181029559   146.62093998   335.97598014
 Q    492 491 382     0.859592926914    23.79388501   199.48338132
 Q    190 188 138     1.942318202561    99.55913954   174.31366318
 Q    494 190 188     1.491945039202   152.53391611    37.99094922
 Q    495 494 190     0.818413098624    27.15908627   194.20529926
 Q    286 284 198     2.203769497928   102.79384307   322.09850013
 Q    497 286 284     1.514793715329   127.87735265   334.85839200
 Q    497 286 284     0.827586853448   153.67721273   345.07852476
 Q    411 410 345     2.350872178575    94.78327739   272.73872942
 Q    500 411 410     1.507249149942    84.28740011   235.54264361
 Q    500 411 410     0.829337084665   107.77211307   223.63816226
 Q    444 443 121     2.505773333724   143.46048912   358.91827480
 Q    503 444 443     1.572513910908    65.68589771   114.63484554
 Q    504 503 444     0.857263086806    24.19906035     7.23384084
 Q    229 228 227     2.027658748409    95.71608640   137.56598196
 Q    506 229 228     1.595556329310   144.62944840    51.89481890
 Q    507 506 229     0.855920557061    21.30949848   195.31080084
 Q    447 446 369     2.800017857086   142.44825489   194.13753198
 Q    509 447 446     1.549354704385   121.82408038   246.13414240
 Q    510 509 447     0.838689453850    24.78853672    40.31577911
 Q    179  37  35     2.140210270044    49.24737554   315.75993912
 Q    512 179  37     1.460171222837    64.99419616   104.89171754
 Q    513 512 179     0.810308583195    26.35602637    76.30642678
 Q     50  17   9     3.123603688050    99.66888733   169.88367689
 Q    515  50  17     1.574325252291    26.80908448   344.27811593
 Q    516 515  50     0.859418407995    23.95109766   152.90469646
 Q    193 192 191     2.503936900163    99.56330605   175.62554506
 Q    518 193 192     1.590251552428   128.96141936    38.32333439
 Q    518 193 192     0.857088093489   151.48184485    36.19658486
 Q     32  26  12     1.653148511175   147.96238343    19.68175017
 Q    521  32  26     1.484621163799   135.88333532   197.33395831
 Q    522 521  32     0.829517932296    27.36583964   196.59528826
 Q    303 302 158     2.406096423671   167.63003850    71.71334552
 Q    524 303 304     1.482969992953    75.67239398   180.61662718
 Q    525 524 303     0.805232885568    25.16467614   310.15576211
 Q    365  87  86     2.799678552977   112.32824597    22.09891495
 Q    527 365  87     1.507149627608    52.16532058     7.55464657
 Q    528 527 365     0.837496268648    26.29733924   320.01079077
 Q    454 453 452     2.281315410021    98.16186650   129.05207202
 Q    530 454 453     1.538928198455   111.62449591   320.38235177
 Q    531 530 454     0.845576726264    24.99602925   223.07529537
 Q    252 251 120     2.330343322345   123.29140448   213.65409701
 Q    533 252 251     1.541200830521    73.70202911   216.99400573
 Q    534 533 252     0.833666600027    23.10346586   329.38159710
 Q    198 197 164     2.548980188232   139.71341534   261.97491740
 Q    536 198 197     1.610589954023    71.19730648   116.17872805
 Q    537 536 198     0.845813218152    24.66200444    55.26669397
 Q    139 137 138     2.120212253526    99.51838101   124.57095546
 Q    539 139 137     1.490335532691   145.06076588   161.09505190
 Q    539 139 137     0.827586853448   170.84333609   140.91504399
 Q    427 425  90     1.947434209415   139.20202824   327.51711736
 Q    542 427 425     1.418872792043   143.57025744   111.56186626
 Q    543 542 427     0.808826310156    29.52422620   189.31524216
 Q    184 182 129     2.294362656600    82.36610955    47.51840889
 Q    545 184 182     1.585212919453   130.46526273    97.58040333
 Q    546 545 184     0.855745289207    23.91257782   293.35806694
 Q    342 341 241     2.637005877885    75.60148371   337.00411915
 Q    548 342 341     1.625146147274   122.08549381    88.84335313
 Q    548 342 341     0.879204185613   107.89231167    69.14466207
 Q    402 401 302     2.206490425993   100.62310302     2.75387981
 Q    551 402 401     1.628926026559    92.13341673   122.31361878
 Q    552 551 402     0.868274150254    20.52155052   143.08373461
 Q    310 309 308     1.967892273474   104.65724589   212.55509520
 Q    554 310 309     1.496195174434   124.06198663   342.18888120
 Q    555 554 310     0.830120473184    27.22773248   185.25959651
 Q    486 485 196     2.033937068840    98.77152588   204.49491885
 Q    557 486 485     1.514628667364   156.21940611   168.66678065
 Q    557 486 485     0.838391316749   132.06219633   184.73172792
 Q     88  86  51     1.900052630850    76.42535104   258.74808484
 Q    560  88  86     1.502897202073   105.53911584   199.84971704
 Q    561 560  88     0.799499843652    26.64101394   181.75523451
 Q    170 155 110     1.980504986108   129.38437225   184.72223919
 Q    563 170 155     1.523712571320    77.86835096    27.93036727
 Q    563 170 155     0.832406150866    67.10391330    52.03743218
 Q    185 156 155     2.159305443887   112.77715584    34.65582861
 Q    566 185 156     1.432131278899    72.72531693   175.40697211
 Q    566 185 156     0.814186710773    58.18961853   204.16454755
 Q    479 435 436     2.316160616192   145.12773379   286.01202427
 Q    569 479 435     1.557722696760    79.63554308   253.87858825
 Q    569 479 435     0.832946576918    86.54990133   230.19916523
 Q    553 552 551     1.884807682497   115.18837352   198.00659763
 Q    572 553 552     1.630613381522   142.64458853   244.46247567
 Q    572 553 552     0.891010662114   166.72363405   219.73146406
 Q    544 543 542     2.118395619331   110.01344695   117.98685956
 Q    575 544 543     1.430594282108   125.02168698   177.37833484
 Q    575 544 543     0.811603351398   153.28733979   189.17678220
 Q    378 377 365     2.182315284280   144.73203474   257.51358845
 Q    578 378 377     1.483846353232    87.47961861   136.52863468
 Q    578 378 377     0.810123447383    69.07894424   120.20149130
 Q    547 546 545     1.966977376586   119.23975065   229.68443767
 Q    581 547 546     1.477125587078   133.59807487    80.00155806
 Q    582 581 547     0.826135582093    27.20617707   219.03657356
 Q    517 516 515     2.090621917038   111.68863976   221.60779739
 Q    584 517 516     1.529182788289   159.11012526   109.90414358
 Q    585 584 517     0.834505841801    26.46339440   135.27689768
 Q    184 182 129     2.307574484172   100.42317939   299.74994935
 Q    587 184 182     1.624623033199   137.32818382    56.01030845
 Q    588 587 184     0.877382470762    22.93841765   216.88420646
 Q    320 239 221     2.152417245796    97.59282640   232.94012789
 Q    590 320 239     1.507514510710    83.69051194    74.60966875
 Q    590 320 239     0.804487414445    68.33029368    95.95654927
 Q    314 170 155     2.884042302048   112.35899763   205.88723021
 Q    593 314 170     1.587513779468   133.65197945   108.28556135
 Q    593 314 170     0.847230783199   111.81468587   104.79167955
 Q    319 317 315     2.105825253909   147.94545178    42.11002226
 Q    596 319 317     1.512811951301   149.44309531   124.24275505
 Q    597 596 319     0.827707677867    24.07981929   192.75308327
 Q    185 156 155     1.962269094696    75.72340265   282.42242966
 Q    599 185 156     1.581328555361   130.07078396   122.42821561
 Q    600 599 185     0.831564790019    23.44673260   120.02076148
 Q    109 107  92     1.813118859866    92.87290610   136.24542484
 Q    602 109 107     1.541946821392   152.27690422   270.68402827
 Q    603 602 109     0.827888881433    24.19744100   154.20713438
 Q    451 449 309     2.017572799182   126.89210713   314.63335272
 Q    605 451 449     1.498065419132   122.10383011   110.77218666
 Q    606 605 451     0.831264097625    26.47431469   191.97410115

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.092311739052     0.00000000     0.00000000
 H      1   2   0     2.108209507208   104.79374710     0.00000000
 C      1   2   3     2.798454080500   116.00901603   243.30620439
 H      4   1   2     2.060928078789   116.58616041   220.56644224
 H      4   1   2     2.081874497194   107.40104982   329.51399533
 C      4   1   2     2.831500965908   114.79655804    87.81485848
 H      7   4   1     2.076722184815   106.79164357   311.68317960
 H      7   4   1     2.137479914163   116.72610112   197.53093824
 C      7   4   1     2.909503265771   106.90688205    80.60741705
 H     10   7   4     2.152380645812   115.37116367    71.78566519
 H     10   7   4     1.990052997058   108.20317352   314.25032064
 O     10   7   4     2.680082062525   114.49953665   195.65223326
 H     13  10   7     1.750522995398   113.41617767    74.79543441
 O      1   2   3     2.719236455635   106.39880305   119.73550521
 H     15   1   2     1.845654022595   104.72398053   256.87067976
 O      9   7   4     5.392147345317   139.91701587   186.43139656
 H     17   9   7     1.832644674230    96.04679717    25.22427931
 H     17   9   7     1.851642344856    57.00621759   132.21417206
 O      8   7   4     6.424624198502   148.80594280    68.99857267
 H     20   8   7     1.882721163968    47.19487968   206.47657892
 H     20   8   7     1.856361384828    59.87848083    32.15070839
 O      8   7   4     5.458692362512   119.53781523   200.56070766
 H     23   8   7     1.826398556414   103.18918443   248.43961457
 H     23   8   7     1.868919083525    85.63362569   350.02757704
 O     12  10   7     5.647151797474   117.47082408   149.77665476
 H     26  12  10     1.858956553071   159.28281198   169.71293147
 H     26  12  10     1.830207321543    50.82129777   173.25798925
 O     15   1   2     5.498096402417   105.56788998    51.01424929
 H     29  15   1     1.744801648954    14.06530286   221.63216682
 H     29  15   1     1.845073476099   113.64448809   283.34321501
 O     26  12  10     6.252366746228    92.78032840   270.32406210
 H     32  26  12     1.935009433309    97.95212103   198.42071632
 H     32  26  12     1.780358719703     7.47991897   332.59694111
 O     26  12  10     5.096272915495    74.15435451    82.00657501
 H     35  26  12     1.771712734338    20.75698843   263.54705841
 H     35  26  12     1.860972515223   126.50996684   225.27064652
 O     29  15   1     5.637626661228    92.47219267   151.70598592
 H     38  29  15     1.887646290630   119.45732770   236.96492943
 H     38  29  15     1.708400219819    11.36075419   259.27483529
 O     31  29  15     5.453881888626    96.70279451   245.10869096
 H     41  31  29     1.853473602860    51.32273220     2.20724061
 H     41  31  29     1.769796878114   106.83484220   255.02627305
 O     21  20   8     3.539593756227   157.11176750   245.24788976
 H     44  21  20     1.891992446309    93.93826964    71.48361216
 H     44  21  20     1.796134737605    98.86639064   175.41725348
 O     18  17   9     3.797597324896   176.19344933    94.72562713
 H     47  18  17     1.833034349904   108.59219081   271.41514485
 H     47  18  17     1.812266082249   110.06484334    24.72814381
 O     17   9   7     5.645886924502   138.66586449   224.86160836
 H     50  17   9     1.857034554467    78.77552785    75.05491924
 H     50  17   9     1.749808850136    22.99701428   270.72025550
 O     22  20   8     4.062559595763   176.15355944   163.19815273
 H     53  22  20     1.870160668254   106.43376972   342.07341958
 H     53  22  20     1.788264125689   126.97796493   118.92833980
 O     20   8   7     5.404814962401   146.78675032   137.28190945
 H     56  20   8     1.732581057944    21.98962670    85.81312629
 H     56  20   8     1.912361766084   107.14640462   195.10244831
 O     31  29  15     5.155524780476    83.89692574    90.07889563
 H     59  31  29     1.822973658574    39.91484861    30.64509920
 H     59  31  29     1.836926560146    64.80595870   220.21951388
 O     19  17   9     3.018123961671   164.36093567   134.35543243
 H     62  19  17     1.863561262084   123.84507865   220.31870295
 H     62  19  17     1.794045918984   141.46145320    44.68550369
 O     31  29  15     3.773258339316   165.00994895   255.85546331
 H     65  31  29     1.813546453000    75.72489216     2.69448875
 H     65  31  29     1.904221431475    92.85452453   255.23578926
 O     59  31  29     5.628751598292   123.07701841    35.57042563
 H     68  59  31     1.810294512820   114.41643461   257.76511467
 H     68  59  31     1.845460527389    12.71514566   190.58925852
 O     26  12  10     5.684715855271    96.88149506   357.89063071
 H     71  26  12     1.881582765498   123.06309148   273.25102771
 H     71  26  12     1.849036910972    26.16182802   293.94884845
 O     27  26  12     3.860826574354   168.87083051   258.22058549
 H     74  27  26     1.797227911807   112.47842543   290.03750314
 H     74  27  26     1.832742100916    97.35327530    39.60750473
 O     28  26  12     3.623546782056   161.62325363   209.35452990
 H     77  28  26     1.832742100916   135.41148104   270.17210896
 H     77  28  26     1.807925791475    97.65597036    17.86850479
 O      2   1   3     6.454182489378   136.95445646   291.67675713
 H     80   2   1     1.854436696509   150.61105409   283.28915204
 H     80   2   1     1.786066135543    52.97760546   319.55484440
 O     24  23   8     3.898656610787   160.66650640   281.84716659
 H     83  24  23     1.724213297991   124.80733513    61.60779726
 H     83  24  23     1.812364604420   114.92967172   189.54198248
 O     51  50  17     3.552031708923   172.63563732     6.38015108
 H     86  51  50     1.838092616057   134.76556849   141.45564924
 H     86  51  50     1.772921682097   120.09247802   340.62088459
 O     16  15   1     3.812800538130   150.61737786    81.74999560
 H     89  16  15     1.832254915681    82.22951354    92.32376454
 H     89  16  15     1.839743263466   157.56420333   341.26933070
 O     20   8   7     5.158190861293   130.82826575   310.43820856
 H     92  20   8     1.826398556414     9.50576634   199.28680149
 H     92  20   8     1.836634930495   103.67087467   345.06868384
 Q     58  56  20     7.999458711328   126.87153497   115.43541409
 Q     95  58  56     2.897449979250   152.54108370   212.99190419
 Q     95  58  56     1.582525761932   147.23609403   263.19112791
 Q     76  74  27     3.956438513701    86.49322930   175.10210758
 Q     98  76  74     2.852046903699   117.21528102    26.45915197
 Q     98  76  74     1.564483255226   141.75523558    26.04226562
 Q     68  59  31     9.681614926443   116.45177168    55.65509305
 Q    101  68  59     2.740689298169   144.57613731   202.73880248
 Q    101  68  59     1.522256216426   119.29049677   189.60282574
 Q     33  32  26     7.224316980886   102.24130302   189.76048627
 Q    104  33  32     3.204910897411    46.27912915   104.71664024
 Q    105 104  33     1.706308641881    20.09852469   118.72610313
 Q     92  20   8     9.565281486497    98.32097717   247.34016735
 Q    107  92  20     2.816642983358    64.86630381   118.97106361
 Q    107  92  20     1.565852206856    47.09049446   142.60485666
 Q     78  77  28     5.350628653947   121.08473983    90.18403879
 Q    110  78  77     2.884913129640    70.34660074   167.47510485
 Q    111 110  78     1.579363417826    28.53610723   301.90794678
 Q     38  29  15    11.272038186099   141.97569204   109.03336675
 Q    113  38  29     2.874682799086    16.15971036   131.83593130
 Q    114 113  38     1.563912505050    24.86895591   120.18745006
 Q     72  71  26     7.478064408712   115.53083630   241.19441373
 Q    116  72  71     2.792066365983    55.07627290   331.63171002
 Q    116  72  71     1.533009388481    64.23948958     2.70478255
 Q     37  35  26    10.142267727044    96.20742529   222.58296838
 Q    119  37  35     2.875179654778    60.93412385    87.12103240
 Q    120 119  37     1.534871815153    25.04301315    38.63428220
 Q    112 111 110     7.764245168001   113.67930940   215.18835875
 Q    122 112 111     2.773072496737    72.14920077    57.49494213
 Q    123 122 112     1.543224920726    27.96966239   183.96316525
 Q     38  29  15     3.936531323234   108.90279646    39.86215231
 Q    125  38  29     2.884913129640   127.49642110    79.83648725
 Q    125  38  29     1.572565552337   151.33195347    81.69868092
 Q     49  47  18     3.979971407553   154.33418022   162.54258578
 Q    128  49  47     2.994366319201    73.18866199   214.35476529
 Q    129 128  49     1.607156250688    21.94151015   301.10903954
 Q    101  68  59     9.707639210890    67.00997485    95.64398607
 Q    131 101  68     2.877662646436    81.69447001    14.16753550
 Q    131 101  68     1.577666697460   106.83229069    11.38645553
 Q    123 122 112     4.207346968945   141.46017328   349.93762579
 Q    134 123 122     3.094826822989    73.00265461    24.78177225
 Q    134 123 122     1.655425979772    57.95310597    45.28269163
 Q     83  24  23     4.370990061078    83.16274794   314.23985831
 Q    137  83  24     2.735146024946   156.97863036   178.96872175
 Q    137  83  24     1.496228779800   171.35921358   290.62737191
 Q     43  41  31     6.198215298257   111.71833874    41.44361079
 Q    140  43  41     2.900714226879   146.49654600   333.05765905
 Q    140  43  41     1.591975104080   136.82869187   295.56736397
 Q    117 116  72     4.615692348455   135.97793405   236.17227106
 Q    143 117 116     2.955232008593    58.15798048   145.16077549
 Q    144 143 117     1.593320435394    23.38975497   315.02583578
 Q     52  50  17     6.080808663251    97.17984915   139.88086336
 Q    146  52  50     3.329191194537    81.45220796   110.42700931
 Q    147 146  52     1.747562493681    20.92005443   224.04521767
 Q     90  89  16     4.065415401988   147.05141074   141.45530076
 Q    149  90  89     2.832698844419    81.79739500   206.93790216
 Q    149  90  89     1.515202164492    57.98381809   194.13244732
 Q     75  74  27     3.989336744440   146.58692751    88.97705836
 Q    152  75  74     2.765335114200    96.32062109   152.78618231
 Q    153 152  75     1.543803319203    29.02861723    29.80100465
 Q    110  78  77     5.488963210632   143.90440507   337.52497579
 Q    155 110  78     2.933582998496   132.97035713   217.52625529
 Q    155 110  78     1.609043823017   148.56854446   184.70201146
 Q     85  83  24     9.912725908368   128.07233665   141.09785676
 Q    158  85  83     2.891589747193    95.86644946   241.36155120
 Q    158  85  83     1.600253296195   111.35562898   263.82748524
 Q     91  89  16     4.694933211017   162.59542709   303.48192684
 Q    161  91  89     2.776290041849    84.15043222   131.91262217
 Q    162 161  91     1.534522782331    25.98479835    28.14662876
 Q     66  65  31     8.426356427053    97.52352289   145.59185702
 Q    164  66  65     2.908582585426   117.88798049    82.82046843
 Q    165 164  66     1.564825605408    23.91584752   118.47111885
 Q    161  91  89     4.626318205578   116.20664600   332.22603230
 Q    167 161  91     2.959940967406    60.53004917    91.99752181
 Q    168 167 161     1.591638593574    23.58035313    37.62005738
 Q    155 110  78     4.440896621472    55.20780470   321.75766386
 Q    170 155 110     3.056102589582    83.46857387    54.82853040
 Q    171 170 155     1.675580852688    24.46564577   324.25252274
 Q    148 147 146     3.995776644726   118.14592045   201.88853695
 Q    173 148 147     2.974383312083   154.78048239    45.60686458
 Q    173 148 147     1.604153776606   174.50849569   352.07822328
 Q    103 101  68     3.686274000930   101.43004780    32.66268771
 Q    176 103 101     3.004664552935   145.18456794   276.64856382
 Q    177 176 103     1.596790628390    24.65963586   159.03079911
 Q     37  35  26     8.441239748726   124.94546758   172.65545973
 Q    179  37  35     2.790531138760   111.44843800   135.46943937
 Q    179  37  35     1.563455754893    91.60636855   154.95415987
 Q    129 128  49     6.615364144764   112.86766197   190.90359813
 Q    182 129 128     2.952632832864   123.69186384     9.37346586
 Q    182 129 128     1.618228000850   103.16193100   353.37031754
 Q    156 155 110     4.773307567513   114.84411874    22.76071556
 Q    185 156 155     2.879027379062    64.27925670   165.73589827
 Q    186 185 156     1.569041782531    26.24213634    33.36341624
 Q    138 137  83     7.060700665560   105.07379008   216.34414527
 Q    188 138 137     2.931025543500   102.55758303   215.58216358
 Q    188 138 137     1.590628634904   124.02078154   204.72507812
 Q    179  37  35     9.186965356559   120.54097382   280.30474447
 Q    191 179  37     2.830176405055   127.07015854    79.97486823
 Q    192 191 179     1.579476467711    26.86322020   210.53375332
 Q    177 176 103     4.339010377363   149.99083248   253.38450527
 Q    194 177 176     2.934191587802    96.72666554   161.85830226
 Q    194 177 176     1.562884629484    73.89416982   162.70347441
 Q    164  66  65     5.447231869345    74.48668240   201.52728034
 Q    197 164  66     2.921262346806   147.22623784   165.36956180
 Q    197 164  66     1.596678804403   122.41312835   170.57412335
 Q     71  26  12     3.419412313340   108.45688022    77.78275750
 Q    200  71  26     2.698340998753   150.01359521   208.93326173
 Q    200  71  26     1.532892911682   155.97142575   143.74179203
 Q    132 131 101     4.526318174337   107.65647477    18.16351347
 Q    203 132 131     2.738082096953    83.60422786   224.93316392
 Q    204 203 132     1.512253264876    27.31697726    62.21386709
 Q     43  41  31     5.231163353554    82.06272051   172.59319366
 Q    206  43  41     2.944639636618   110.77635699    80.00202278
 Q    206  43  41     1.589281024975   121.26569206    57.42050972
 Q     57  56  20     5.024433184296    89.31602058   184.89561088
 Q    209  57  56     2.854299804575    58.08798354   326.04829025
 Q    209  57  56     1.591077584570    84.58387823   331.82151216
 Q    192 191 179     4.465955032961   115.69111452     0.83720428
 Q    212 192 191     2.942273854790    67.96304029   207.69883721
 Q    213 212 192     1.602594723626    24.82473090   306.69679817
 Q    104  33  32     4.754379702819   103.33881235   304.69297379
 Q    215 104  33     2.956077758689    58.66462667   273.07255859
 Q    216 215 104     1.591975104080    24.17935248    19.29978352
 Q    178 177 176     3.708151190033   107.33352410   247.33791048
 Q    218 178 177     2.885841361347   125.44956860     4.02498541
 Q    219 218 178     1.558995428008    25.31173307   196.79729290
 Q    108 107  92     4.485980585386   140.70361396   246.68635710
 Q    221 108 107     2.846971358395    64.63248301   250.97490610
 Q    221 108 107     1.569951899651    47.32969018   228.55058409
 Q    163 162 161     3.663632676375    87.27302661   115.17225956
 Q    224 163 162     2.765722497422   152.22066345   350.18306310
 Q    224 163 162     1.533940884474   171.47114080    60.29529620
 Q    105 104  33     5.327084007805   129.91729253   237.63024038
 Q    227 105 104     3.266986173406   131.69391916   313.66759491
 Q    228 227 105     1.690856152337    21.58503449   172.89775155
 Q     37  35  26     5.127569116138   125.60278213   296.85378511
 Q    230  37  35     3.099957345119   131.11610239   266.11983567
 Q    231 230  37     1.665641105006    22.86387376   109.08819307
 Q    149  90  89     5.034373708772   122.17436376     6.93626275
 Q    233 149  90     2.989233763987    72.96575316    58.94656732
 Q    234 233 149     1.621314542076    22.98569801    12.30087500
 Q     43  41  31     6.046237754535   109.21536336   264.92878223
 Q    236  43  41     3.148081829126    78.43907262    57.65161108
 Q    237 236  43     1.677178520965    20.22040015   242.32017857
 Q    221 108 107     4.258010498687   144.18135823    41.60998251
 Q    239 221 108     2.825124769782   110.70895302   261.06671904
 Q    240 239 221     1.559453484556    26.31072350   348.25473066
 Q    213 212 192     7.037523815508    98.33765561   237.97237683
 Q    242 213 212     2.879585492352    23.48356557   302.59087760
 Q    242 213 212     1.583428128797    42.41716027   270.71982484
 Q     92  20   8     3.046916034243    97.91306876   218.78119358
 Q    245  92  20     2.926270054307   146.91326928   118.71735114
 Q    245  92  20     1.598355342757   170.61496258   151.59784431
 Q    146  52  50     4.601240608386    67.18398644   358.00102529
 Q    248 146  52     2.867281905135   127.33349141   308.66495282
 Q    248 146  52     1.564140830113   132.88063912   275.61461404
 Q    120 119  37     5.580582366407   136.56330542   240.32663721
 Q    251 120 119     2.847473049462    58.51991670     5.50946498
 Q    251 120 119     1.588943943909    33.92006948    19.65664884
 Q    107  92  20     4.758734150063   156.52797274   323.23078441
 Q    254 107  92     2.845967710945    74.72089519    48.03616603
 Q    254 107  92     1.534639135425    59.25685889    72.00731612
 Q    211 209  57     3.818836822944    95.32144364   105.29159760
 Q    257 211 209     2.850919785639   153.92394047   201.68643528
 Q    257 211 209     1.591975104080   178.10458800   309.14669782
 Q     54  53  22     4.311806799998   119.17299831    91.35375318
 Q    260  54  53     2.876669706956   121.89681357    41.39931382
 Q    261 260  54     1.546345702318    25.34062590   158.68264475
 Q     98  76  74     4.432122921200    86.30094265   186.33655998
 Q    263  98  76     2.778668626601    87.86628098   317.14931192
 Q    264 263  98     1.511899010407    27.12807334    48.21157192
 Q    152  75  74     5.060304110812   138.30531174    69.14828369
 Q    266 152  75     2.749535290047    84.34827829   256.39162573
 Q    266 152  75     1.554866846727    72.64561966   230.35725464
 Q    106 105 104     3.806473245398   114.38788181   118.32430054
 Q    269 106 105     2.878717269368   158.55239967    59.15985377
 Q    269 106 105     1.553488214701   173.82876900   190.83360507
 Q    240 239 221     7.898897007549   130.82439769   204.05919795
 Q    272 240 239     2.814106152272   120.60681544    45.25985642
 Q    272 240 239     1.533358765792   120.70415092    77.50756456
 Q    140  43  41     7.014168560357    90.03529708   112.65300553
 Q    275 140  43     3.023620867639   144.84622974   277.69198418
 Q    276 275 140     1.602037551296    22.79530654   302.63937235
 Q    272 240 239     3.896228525776    98.46342672   294.42484033
 Q    278 272 240     3.037525354947    69.46723326   276.73316630
 Q    278 272 240     1.613365791551    64.52582468   300.10798431
 Q    255 254 107     5.209238406328   106.36052174    77.69035857
 Q    281 255 254     2.659617505792   145.02972014   131.47147086
 Q    281 255 254     1.498494439342   123.63580934   161.07784529
 Q    198 197 164     5.430752027332   134.84225417    97.79206608
 Q    284 198 197     2.687201193786    79.81958671   159.42677495
 Q    284 198 197     1.495870730392    95.47377452   136.96346470
 Q    180 179  37     5.033841678309    91.35037344   180.52142563
 Q    287 180 179     2.812773400053   133.48238755    35.57211151
 Q    287 180 179     1.556588419699   107.92741657    35.90683930
 Q    121 120 119     3.413715858362   103.82870010   123.49125777
 Q    290 121 120     2.979002062206   146.92559048    38.83054074
 Q    291 290 121     1.597796692101    24.26875629   206.39227875
 Q    289 287 180     3.666166107077    97.61984887   280.47961923
 Q    293 289 287     2.792897595039   158.29573171    51.51750322
 Q    294 293 289     1.530911450222    25.69672851   227.75443840
 Q     35  26  12     3.502524677681    76.35692949   127.70310258
 Q    296  35  26     3.009592815318   153.92542866   178.54275944
 Q    296  35  26     1.597014252875   169.57381240   252.92273023
 Q    247 245 246     6.764348540204   120.57395620   148.19130613
 Q    299 247 245     3.015282928131    10.81138503    26.70238481
 Q    300 299 247     1.632727754068    22.59509993   212.08876667
 Q    158  85  83     4.662839403312    31.59812054    25.52197628
 Q    302 158  85     2.944457720885    67.83330972    92.70062840
 Q    302 158  85     1.607267345718    56.06427113    66.90266158
 Q    114 113  38     4.513875017344   135.47088973   260.43665451
 Q    305 114 113     2.959277337321    82.75086041   125.54432061
 Q    306 305 114     1.596790628390    24.90302504   359.10877711
 Q    194 177 176     6.743198498077   160.38624601   325.91800405
 Q    308 194 177     2.893811863196    60.35261052   323.74146635
 Q    309 308 194     1.577213930426    24.27384542   333.22424196
 Q    165 164  66     5.663569439540   111.57567330   310.44414313
 Q    311 165 164     2.828851223999    45.06132874    69.78701514
 Q    312 311 165     1.556588419699    25.88017548    30.26931198
 Q    170 155 110     5.941077771612   112.72902243   241.51905025
 Q    314 170 155     3.069336444640   118.68980202   110.83816114
 Q    314 170 155     1.649483045614   136.49482891    93.40474289
 Q    315 314 170     4.413956917537   167.94203284   246.43190324
 Q    317 315 316     2.924622121849    89.89222161   196.68805486
 Q    317 315 316     1.588943943909    69.45960665   211.22949926
 Q    239 221 108     4.526909852496    63.96465123    38.03253352
 Q    320 239 221     2.833707191463    83.10729626    76.10521132
 Q    320 239 221     1.546922933926    62.55199988    93.67698911
 Q    220 219 218     3.541308455875    96.26831631   108.11553370
 Q    323 220 219     2.792513981605   156.19756729    62.70346359
 Q    324 323 220     1.591302011906    28.94793789   229.05091834
 Q    176 103 101     5.969650539992    95.00863513    82.21833822
 Q    326 176 103     2.756280716068   123.91550066   306.84359994
 Q    327 326 176     1.545537215881    27.97655645    52.68037550
 Q    205 204 203     3.982976090752   111.36231891   136.43766159
 Q    329 205 204     2.833581167706   130.71653263   353.47723209
 Q    329 205 204     1.552568446584   153.81952164   335.04378736
 Q    215 104  33     4.573957093096    96.63106417   107.62279035
 Q    332 215 104     2.844524347332    79.09592921   168.13541882
 Q    333 332 215     1.578798046976    26.25995831    30.07803090
 Q    180 179  37     7.717998738284   112.26484800    60.41361385
 Q    335 180 179     2.756345495807   114.16009798   328.15916680
 Q    336 335 180     1.516262364387    27.91067322    74.13263239
 Q    181 179  37     3.723144164791    92.86239785    77.35221563
 Q    338 181 179     2.994664452989   133.94746589   181.49756108
 Q    338 181 179     1.609487635968   155.97844960   202.92761498
 Q    241 240 239     3.782144168935   112.02202062   240.98138667
 Q    341 241 240     2.992815544755   154.79387084    16.67306112
 Q    342 341 241     1.605377684642    22.11975658   120.83274164
 Q     50  17   9     4.156796174643   132.63573222   240.87323805
 Q    344  50  17     2.926209036321   149.82451979    20.92292082
 Q    345 344  50     1.592423674138    24.40223402   292.26025827
 Q     44  21  20     4.157526337594   100.78899939   319.73327276
 Q    347  44  21     2.831690138309    81.55776198   274.73790896
 Q    347  44  21     1.561741752089   107.29692990   275.84114420
 Q    250 248 146     6.938795427988   134.49688787   302.31163048
 Q    350 250 248     3.077237834895     7.83793191   327.24636523
 Q    350 250 248     1.652295096648    28.68833220   301.62439634
 Q     85  83  24     4.375236358026   165.95372173   346.00030478
 Q    353  85  83     2.989472682883    64.69607069   163.99095550
 Q    353  85  83     1.605822510831    50.18016973   143.28694076
 Q     67  65  31     4.096697881013   151.23818848   355.05001183
 Q    356  67  65     2.912018306856    75.20804551   208.10186773
 Q    356  67  65     1.565966232140    57.33874293   188.61132537
 Q    317 315 316     3.993139330383   105.41814107   347.77232604
 Q    359 317 315     2.958432501913    86.00106368    90.80976670
 Q    360 359 317     1.617124236994    24.01851629    48.98039647
 Q    346 345 344     3.844420130677    87.14124309   130.96149998
 Q    362 346 345     3.215090099407   170.50719953   160.51127473
 Q    363 362 346     1.685567917229    18.27547589   166.54257155
 Q     87  86  51     5.887004957676   129.42378038    77.54231245
 Q    365  87  86     2.934009024265    97.91564608   237.89911952
 Q    365  87  86     1.581397079268    83.84978501   218.14064991
 Q    108 107  92     6.286457380213   121.53595036    72.46356718
 Q    368 108 107     2.915633705071   104.17955463   139.01671678
 Q    369 368 108     1.544612713202    23.60444239   118.05331390
 Q    195 194 177     3.601106071341   101.30829023    45.46225010
 Q    371 195 194     2.796475449489   159.68552396    50.94679559
 Q    372 371 195     1.574381186427    28.47875295   132.75331874
 Q    332 215 104     5.051050959408   118.77227201    28.71230541
 Q    374 332 215     2.873564559673    51.39902640   127.22864749
 Q    375 374 332     1.580832435739    25.66132456    39.41510597
 Q    365  87  86     4.406507469235    69.47554680   324.64883656
 Q    377 365  87     2.916613379576   104.97072346   308.36108399
 Q    377 365  87     1.571202449898   126.91907986   323.46689199
 Q     43  41  31     4.980495029517   159.80782081   331.64732573
 Q    380  43  41     3.030227562027    58.02788645   196.13002672
 Q    380  43  41     1.604487662295    39.98861952   176.72480356
 Q    119  37  35     5.204437516764   154.04780273   315.63837664
 Q    383 119  37     2.913183077443    70.63918034    44.27677043
 Q    384 383 119     1.597349630903    25.15443824    12.88219667
 Q    118 116  72     3.422491760590   108.96559890   186.01083434
 Q    386 118 116     2.981997419673   164.24764382   333.53343224
 Q    387 386 118     1.602037551296    23.23192610   179.18753070
 Q    202 200  71     4.010851902881   113.37973662   232.59945884
 Q    389 202 200     2.846218655987   165.02685483   276.49166070
 Q    390 389 202     1.568472691155    25.95704806    95.11069698
 Q    190 188 138     3.970449071563   117.01845105   261.24475478
 Q    392 190 188     3.079094038847   163.26137844   253.68359029
 Q    392 190 188     1.619661769338   173.57711470    53.98621301
 Q    292 291 290     3.656803177550   110.34325395   240.20407423
 Q    395 292 291     2.783034778351   150.08272545   183.21313007
 Q    395 292 291     1.551533055707   166.10617207   120.07550306
 Q    143 117 116     4.452100123788   133.52465804   299.91200236
 Q    398 143 117     2.655384636637    68.33072330   231.46321309
 Q    398 143 117     1.497779338161    47.84995362   205.98512981
 Q    302 158  85     4.022099069868   134.38978355   226.70162757
 Q    401 302 158     2.915694944371    96.86267517   199.31831432
 Q    401 302 158     1.572679090878    75.39309927   188.03146160
 Q    105 104  33     4.753816336512   171.92599587    12.01509417
 Q    404 105 106     2.720877535613    70.51615858   204.87881920
 Q    405 404 105     1.551417969622    29.40279498   323.25246429
 Q     62  19  17     4.218197218900    88.05497493   308.12596198
 Q    407  62  19     2.872197231375   157.21350053   329.77052487
 Q    407  62  19     1.574948142831   175.15287598    71.86719323
 Q    345 344  50     5.888369652423   163.12115224   340.91037742
 Q    410 345 344     3.002821802004    68.77198751     8.83229647
 Q    410 345 344     1.616130204996    91.52456675    10.75763950
 Q    223 221 108     3.441481326223    81.72711227   241.58240542
 Q    413 223 221     2.955836140498   137.85574691   329.19834386
 Q    413 223 221     1.614472124940   161.53658663   341.00252209
 Q    319 317 315     3.640507247550   101.24583255   118.95048742
 Q    416 319 317     2.977203401188   145.67692611    60.93882627
 Q    416 319 317     1.584329981713   168.44422008    94.06096016
 Q    178 177 176     3.651330381231   126.40593827   157.74254146
 Q    419 178 177     3.119479403176   154.20197816    77.74003099
 Q    420 419 178     1.671206099787    22.56602433   180.19909975
 Q    191 179  37     4.262327459851    89.52554799   318.41034027
 Q    422 191 179     2.746156363708   157.63119666   214.60120385
 Q    423 422 191     1.518145336071    27.29169106    49.47406325
 Q     90  89  16     4.222850872457   123.13707293   282.04723344
 Q    425  90  89     2.851483400359   167.06740268   220.93940946
 Q    425  90  89     1.566650209562   158.42542626   321.58225469
 Q     97  95  58     3.941064514495   117.88011742    23.08936262
 Q    428  97  95     2.759647246126   138.92191924    36.44519519
 Q    429 428  97     1.488091838713    27.27619369   177.37148134
 Q    199 197 164     3.744376817530   109.71982972   318.81777099
 Q    431 199 197     2.852547702105   137.96172274    67.33350017
 Q    432 431 199     1.535918437719    26.72728363   191.36830591
 Q    240 239 221     4.219593853866   169.68164632   126.38909864
 Q    434 240 241     2.855550648145    79.60857037   120.78059943
 Q    435 434 240     1.571316086932    25.21042635   309.32916255
 Q    299 247 245     4.281845875789    65.74321690   182.27584132
 Q    437 299 247     3.047326215739   103.78113244   315.13902908
 Q    438 437 299     1.609154787730    21.01734883   209.63859111
 Q    118 116  72     3.999885597272   110.73031097    80.30570324
 Q    440 118 116     2.730376348472   145.18438161   198.02029178
 Q    440 118 116     1.524248929379   166.73029436   258.88990424
 Q    121 120 119     3.687145769655   127.73536531   250.59684041
 Q    443 121 120     3.047677755939   115.08697946   162.09757432
 Q    443 121 120     1.650132405804   136.40373469   151.13971700
 Q    369 368 108     4.747314013123   133.24663742   175.77411201
 Q    446 369 368     2.924744222762    46.78972602   344.44425280
 Q    447 446 369     1.583879119444    24.41636582   166.79206259
 Q    309 308 194     6.122770998508   100.27015812   267.95363122
 Q    449 309 308     2.993531386633   119.72735566   345.04117731
 Q    449 309 308     1.649807757657   123.55947353   314.89059223
 Q    229 228 227     4.564422143807   105.35546899   245.21402730
 Q    452 229 228     2.931330119430   143.58396142    95.38981774
 Q    453 452 229     1.601034152474    24.51975378   207.48027680
 Q    442 440 441     6.484074176832   100.48824520   227.47658597
 Q    455 442 440     2.946336975153    18.05208143   223.58750630
 Q    455 442 440     1.606822919511    39.48619805   246.22935472
 Q    164  66  65     3.818977088139    34.80279280   148.11363532
 Q    458 164  66     2.888129724034   156.28413939    88.61138083
 Q    459 458 164     1.574834767879    24.32393783     5.67793577
 Q    301 300 299     3.941245733693   106.26504317   230.91150708
 Q    461 301 300     2.947367025230   147.22684813    86.73776539
 Q    461 301 300     1.567789508825   166.65694024    54.93019617
 Q    273 272 240     3.857125006835   120.69538370   211.85880618
 Q    464 273 272     2.810105999358    79.71155351    87.76998176
 Q    464 273 272     1.565738173269    60.21808637   107.02704164
 Q    452 229 228     4.617819475934    63.31019547   227.06533090
 Q    467 452 229     2.691450365694    78.32143592   190.23883343
 Q    468 467 452     1.477736838087    28.31379757   100.87601453
 Q     47  18  17     3.901312028668   121.64363450   117.60505434
 Q    470  47  18     2.896710393605   125.87250070   218.45699100
 Q    470  47  18     1.592984209083   151.17011110   219.84948092
 Q    169 168 167     4.020811465331   100.37051849   140.92159772
 Q    473 169 168     2.984391541065   135.27419077   290.69045629
 Q    473 169 168     1.610707491036   154.92189917   267.04092733
 Q    143 117 116     5.143562386555    99.62264292    12.05888427
 Q    476 143 117     2.686736032899   118.73577932   102.72554332
 Q    477 476 143     1.509416901145    27.94631375   166.73265082
 Q    435 434 240     5.182950734097   165.66318618   206.86459341
 Q    479 435 436     2.926086996532    68.83131248   200.43719191
 Q    480 479 435     1.583428128797    24.41698666    35.06858145
 Q     46  44  21     5.357798511232   124.83981905   155.58231637
 Q    482  46  44     2.837170651139    99.57015624   227.39823416
 Q    482  46  44     1.547615327665    79.96244497   243.41806593
 Q    196 194 177     4.328504233670   117.06687845   285.17347518
 Q    485 196 194     2.975043572546   143.50910045   354.31226929
 Q    486 485 196     1.625384195916    24.70136046   166.29169498
 Q    482  46  44     4.669841730513   138.60212384    60.32396009
 Q    488 482  46     3.050078862911    63.97389842   353.40779115
 Q    489 488 482     1.634148800821    22.76634029    75.67922625
 Q    382 380  43     3.311768637493   101.34064494   257.45599483
 Q    491 382 380     2.980440209482   146.62093998   335.97598014
 Q    492 491 382     1.624395218523    23.79388501   199.48338132
 Q    190 188 138     3.670449467771    99.55913954   174.31366318
 Q    494 190 188     2.819367530955   152.53391611    37.99094922
 Q    495 494 190     1.546576620814    27.15908627   194.20529926
 Q    286 284 198     4.164520813374   102.79384307   322.09850013
 Q    497 286 284     2.862545271357   127.87735265   334.85839200
 Q    497 286 284     1.563912505050   153.67721273   345.07852476
 Q    411 410 345     4.442504593362    94.78327739   272.73872942
 Q    500 411 410     2.848288108975    84.28740011   235.54264361
 Q    500 411 410     1.567219962721   107.77211307   223.63816226
 Q    444 443 121     4.735225354420   143.46048912   358.91827480
 Q    503 444 443     2.971620633398    65.68589771   114.63484554
 Q    504 503 444     1.619992458783    24.19906035     7.23384084
 Q    229 228 227     3.831719727543    95.71608640   137.56598196
 Q    506 229 228     3.015164493640   144.62944840    51.89481890
 Q    507 506 229     1.617455445239    21.30949848   195.31080084
 Q    447 446 369     5.291266919981   142.44825489   194.13753198
 Q    509 447 446     2.927856075590   121.82408038   246.13414240
 Q    510 509 447     1.584893379185    24.78853672    40.31577911
 Q    179  37  35     4.044411279388    49.24737554   315.75993912
 Q    512 179  37     2.759323719794    64.99419616   104.89171754
 Q    513 512 179     1.531261306205    26.35602637    76.30642678
 Q     50  17   9     5.902755521321    99.66888733   169.88367689
 Q    515  50  17     2.975043572546    26.80908448   344.27811593
 Q    516 515  50     1.624065425560    23.95109766   152.90469646
 Q    193 192 191     4.731754997929    99.56330605   175.62554506
 Q    518 193 192     3.005139918132   128.96141936    38.32333439
 Q    518 193 192     1.619661769338   151.48184485    36.19658486
 Q     32  26  12     3.123997944820   147.96238343    19.68175017
 Q    521  32  26     2.805527412204   135.88333532   197.33395831
 Q    522 521  32     1.567561715215    27.36583964   196.59528826
 Q    303 302 158     4.546863292545   167.63003850    71.71334552
 Q    524 303 304     2.802407151505    75.67239398   180.61662718
 Q    525 524 303     1.521669627750    25.16467614   310.15576211
 Q    365  87  86     5.290625728140   112.32824597    22.09891495
 Q    527 365  87     2.848100039021    52.16532058     7.55464657
 Q    528 527 365     1.582638585926    26.29733924   320.01079077
 Q    454 453 452     4.311061350034    98.16186650   129.05207202
 Q    530 454 453     2.908152834849   111.62449591   320.38235177
 Q    531 530 454     1.597908437857    24.99602925   223.07529537
 Q    252 251 120     4.403710677245   123.29140448   213.65409701
 Q    533 252 251     2.912447487058    73.70202911   216.99400573
 Q    534 533 252     1.575401561048    23.10346586   329.38159710
 Q    198 197 164     4.816874476550   139.71341534   261.97491740
 Q    536 198 197     3.043573927148    71.19730648   116.17872805
 Q    537 536 198     1.598355342757    24.66200444    55.26669397
 Q    139 137 138     4.006620504947    99.51838101   124.57095546
 Q    539 139 137     2.816326004437   145.06076588   161.09505190
 Q    539 139 137     1.563912505050   170.84333609   140.91504399
 Q    427 425  90     3.680117319624   139.20202824   327.51711736
 Q    542 427 425     2.681280995834   143.57025744   111.56186626
 Q    543 542 427     1.528460216104    29.52422620   189.31524216
 Q    184 182 129     4.335717072870    82.36610955    47.51840889
 Q    545 184 182     2.995618281720   130.46526273    97.58040333
 Q    546 545 184     1.617124236994    23.91257782   293.35806694
 Q    342 341 241     4.983218922743    75.60148371   337.00411915
 Q    548 342 341     3.071081145945   122.08549381    88.84335313
 Q    548 342 341     1.661455126606   107.89231167    69.14466207
 Q    402 401 302     4.169662622247   100.62310302     2.75387981
 Q    551 402 401     3.078224082612    92.13341673   122.31361878
 Q    552 551 402     1.640800353144    20.52155052   143.08373461
 Q    310 309 308     3.718777457926   104.65724589   212.55509520
 Q    554 310 309     2.827399122575   124.06198663   342.18888120
 Q    555 554 310     1.568700352480    27.22773248   185.25959651
 Q    486 485 196     3.843584033737    98.77152588   204.49491885
 Q    557 486 485     2.862233375904   156.21940611   168.66678065
 Q    557 486 485     1.584329981713   132.06219633   184.73172792
 Q     88  86  51     3.590579112343    76.42535104   258.74808484
 Q    560  88  86     2.840064119355   105.53911584   199.84971704
 Q    561 560  88     1.510835748616    26.64101394   181.75523451
 Q    170 155 110     3.742612030610   129.38437225   184.72223919
 Q    563 170 155     2.879399466609    77.86835096    27.93036727
 Q    563 170 155     1.573019657329    67.10391330    52.03743218
 Q    185 156 155     4.080495928432   112.77715584    34.65582861
 Q    566 185 156     2.706335904941    72.72531693   175.40697211
 Q    566 185 156     1.538589905240    58.18961853   204.16454755
 Q    479 435 436     4.376909246778   145.12773379   286.01202427
 Q    569 479 435     2.943669289469    79.63554308   253.87858825
 Q    569 479 435     1.574040914563    86.54990133   230.19916523
 Q    553 552 551     3.561770335030   115.18837352   198.00659763
 Q    572 553 552     3.081412721385   142.64458853   244.46247567
 Q    572 553 552     1.683766133798   166.72363405   219.73146406
 Q    544 543 542     4.003187563834   110.01344695   117.98685956
 Q    575 544 543     2.703431401938   125.02168698   177.37833484
 Q    575 544 543     1.533708063514   153.28733979   189.17678220
 Q    378 377 365     4.123978225159   144.73203474   257.51358845
 Q    578 378 377     2.804063232426    87.47961861   136.52863468
 Q    578 378 377     1.530911450222    69.07894424   120.20149130
 Q    547 546 545     3.717048553366   119.23975065   229.68443767
 Q    581 547 546     2.791362824985   133.59807487    80.00155806
 Q    582 581 547     1.561169999643    27.20617707   219.03657356
 Q    517 516 515     3.950702872775   111.68863976   221.60779739
 Q    584 517 516     2.889736678573   159.11012526   109.90414358
 Q    585 584 517     1.576987498161    26.46339440   135.27689768
 Q    184 182 129     4.360683808709   100.42317939   299.74994935
 Q    587 184 182     3.070092603606   137.32818382    56.01030845
 Q    588 587 184     1.658012584443    22.93841765   216.88420646
 Q    320 239 221     4.067479120483    97.59282640   232.94012789
 Q    590 320 239     2.848789568153    83.69051194    74.60966875
 Q    590 320 239     1.520260891487    68.33029368    95.95654927
 Q    314 170 155     5.450050109514   112.35899763   205.88723021
 Q    593 314 170     2.999966277020   133.65197945   108.28556135
 Q    593 314 170     1.601034152474   111.81468587   104.79167955
 Q    319 317 315     3.979433015783   147.94545178    42.11002226
 Q    596 319 317     2.858800280082   149.44309531   124.24275505
 Q    597 596 319     1.564140830113    24.07981929   192.75308327
 Q    185 156 155     3.708151190033    75.72340265   282.42242966
 Q    599 185 156     2.988277897382   130.07078396   122.42821561
 Q    600 599 185     1.571429715748    23.44673260   120.02076148
 Q    109 107  92     3.426298093393    92.87290610   136.24542484
 Q    602 109 107     2.913857205501   152.27690422   270.68402827
 Q    603 602 109     1.564483255226    24.19744100   154.20713438
 Q    451 449 309     3.812660045703   126.89210713   314.63335272
 Q    605 451 449     2.830933372858   122.10383011   110.77218666
 Q    606 605 451     1.570861489472    26.47431469   191.97410115

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

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

-------------------------------------
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 --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
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                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - 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 final059.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    607
Number of basis functions                   ...   2532
Number of shells                            ...   1012
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            ...   2250
   # of shells in Aux-J                     ...    790
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.3 sec) Dimension = 1012
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 820
Organizing shell pair data                  ... done (  2.2 sec)
Shell pair information
Total number of shell pairs                 ...    512578
Shell pairs after pre-screening             ...    206693
Total number of primitive shell pairs       ...    720882
Primitive shell pairs kept                  ...    245603
          la=0 lb=0:  54458 shell pairs
          la=1 lb=0:  59321 shell pairs
          la=1 lb=1:  16155 shell pairs
          la=2 lb=0:  30843 shell pairs
          la=2 lb=1:  17522 shell pairs
          la=2 lb=2:   4644 shell pairs
          la=3 lb=0:  12162 shell pairs
          la=3 lb=1:   7106 shell pairs
          la=3 lb=2:   3708 shell pairs
          la=3 lb=3:    774 shell pairs

Calculating one electron integrals          ... done (  1.1 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4320.645552034924 Eh

SHARK setup successfully completed in   7.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 291.1 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       .... 2250
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final059.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  310
 Basis Dimension        Dim             .... 2340
 Nuclear Repulsion      ENuc            ....   4320.6455520349 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                        ... 4.209e-06
Time for diagonalization                   ...    0.894 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.034 sec
Total time needed                          ...    1.963 sec

Time for model grid setup =    1.729 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    309.968197606
     EX              =   -268.410261291
     EC              =    -10.561715792
     EX+EC           =   -278.971977082
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   1.0 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.1 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                  ...   401223
Total number of batches                      ...     6445
Average number of points per batch           ...       62
Average number of grid points per atom       ...      661
Time for grid setup =    6.036 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                  ...    51074
Total number of batches                      ...     1020
Average number of points per batch           ...       50
Average number of grid points per atom       ...       84
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                  ...   111712
Total number of batches                      ...     1920
Average number of points per batch           ...       58
Average number of grid points per atom       ...      184
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                  ...   238795
Total number of batches                      ...     3911
Average number of points per batch           ...       61
Average number of grid points per atom       ...      393
UseSFitting                                  ... on

Time for X-Grid setup             =   10.764 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.191 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2459.4989752206   0.000000000000 0.79650747  0.00094860  0.4069301 0.7000
  1  -2460.9026084032  -1.403633182584 0.58709204  0.00067155  0.1595931 0.7000
                               ***Turning on DIIS***
  2  -2461.3481574023  -0.445548999086 0.23085026  0.00056070  0.0361941 0.0000
  3  -2462.1531744307  -0.805017028398 0.53901418  0.00056807  0.0962641 0.0000
  4  -2462.3051461350  -0.151971704261 0.11923821  0.00013900  0.0175750 0.0000
  5  -2462.3102048436  -0.005058708601 0.02649385  0.00003537  0.0051595 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  -2462.31054462  -0.0003397780  0.000225  0.000225  0.003950  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2462.31051941   0.0000252094  0.000101  0.000322  0.010633  0.000033
  8  -2462.31052132  -0.0000019078  0.000093  0.000126  0.003361  0.000008
  9  -2462.31052682  -0.0000055033  0.000019  0.000064  0.003317  0.000008
 10  -2462.31052697  -0.0000001509  0.000015  0.000013  0.000329  0.000001
 11  -2462.31052710  -0.0000001260  0.000003  0.000016  0.000784  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -54.566399429 Eh
New exchange energy                            =    -54.566210089 Eh
Exchange energy change after final integration =      0.000189340 Eh
Total energy after final integration           =  -2462.310337805 Eh
Final COS-X integration done in                =    65.388 sec

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

Total Energy       :        -2462.31033780 Eh          -67002.87065 eV

Components:
Nuclear Repulsion  :         4320.64555203 Eh          117570.74265 eV
Electronic Energy  :        -6782.95588984 Eh         -184573.61330 eV
One Electron Energy:       -12102.69373043 Eh         -329331.03927 eV
Two Electron Energy:         5319.73784059 Eh          144757.42597 eV
Max COSX asymmetry :            0.00001172 Eh               0.00032 eV

Virial components:
Potential Energy   :        -4746.00567913 Eh         -129145.38015 eV
Kinetic Energy     :         2283.69534133 Eh           62142.50950 eV
Virial Ratio       :            2.07821315


DFT components:
N(Alpha)           :      155.000076510464 electrons
N(Beta)            :      155.000076510464 electrons
N(Total)           :      310.000153020929 electrons
E(X)               :     -217.323951058635 Eh       
E(C)               :      -12.544487512552 Eh       
E(XC)              :     -229.868438571187 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -4.4342e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.7716e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0147e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6251e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.2034e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final059.orca.gbw) ****
             **** DENSITY final059.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final059.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final059.orca.gbw) ****
             **** DENSITY final059.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.203668      -522.5584 
   1   2.0000     -19.184494      -522.0366 
   2   2.0000     -19.183199      -522.0014 
   3   2.0000     -19.176384      -521.8159 
   4   2.0000     -19.171817      -521.6917 
   5   2.0000     -19.170535      -521.6568 
   6   2.0000     -19.169558      -521.6302 
   7   2.0000     -19.169288      -521.6229 
   8   2.0000     -19.165947      -521.5319 
   9   2.0000     -19.163288      -521.4596 
  10   2.0000     -19.163108      -521.4547 
  11   2.0000     -19.162495      -521.4380 
  12   2.0000     -19.159161      -521.3473 
  13   2.0000     -19.157519      -521.3026 
  14   2.0000     -19.154657      -521.2247 
  15   2.0000     -19.154180      -521.2117 
  16   2.0000     -19.153380      -521.1900 
  17   2.0000     -19.151817      -521.1474 
  18   2.0000     -19.151462      -521.1378 
  19   2.0000     -19.146548      -521.0041 
  20   2.0000     -19.144064      -520.9365 
  21   2.0000     -19.143502      -520.9212 
  22   2.0000     -19.137653      -520.7620 
  23   2.0000     -19.135522      -520.7040 
  24   2.0000     -19.132996      -520.6353 
  25   2.0000     -19.128495      -520.5128 
  26   2.0000     -19.118863      -520.2507 
  27   2.0000     -19.112379      -520.0743 
  28   2.0000     -10.239069      -278.6192 
  29   2.0000     -10.236893      -278.5600 
  30   2.0000     -10.191846      -277.3342 
  31   2.0000     -10.180127      -277.0153 
  32   2.0000      -1.090095       -29.6630 
  33   2.0000      -1.070010       -29.1165 
  34   2.0000      -1.068010       -29.0620 
  35   2.0000      -1.067476       -29.0475 
  36   2.0000      -1.058952       -28.8155 
  37   2.0000      -1.055394       -28.7187 
  38   2.0000      -1.054483       -28.6939 
  39   2.0000      -1.051005       -28.5993 
  40   2.0000      -1.047782       -28.5116 
  41   2.0000      -1.044900       -28.4332 
  42   2.0000      -1.044292       -28.4166 
  43   2.0000      -1.042709       -28.3736 
  44   2.0000      -1.042012       -28.3546 
  45   2.0000      -1.041217       -28.3330 
  46   2.0000      -1.041024       -28.3277 
  47   2.0000      -1.038924       -28.2706 
  48   2.0000      -1.038703       -28.2645 
  49   2.0000      -1.031832       -28.0776 
  50   2.0000      -1.029423       -28.0120 
  51   2.0000      -1.028313       -27.9818 
  52   2.0000      -1.027688       -27.9648 
  53   2.0000      -1.021532       -27.7973 
  54   2.0000      -1.021346       -27.7922 
  55   2.0000      -1.020894       -27.7799 
  56   2.0000      -1.019147       -27.7324 
  57   2.0000      -1.007979       -27.4285 
  58   2.0000      -1.005053       -27.3489 
  59   2.0000      -0.998227       -27.1631 
  60   2.0000      -0.824322       -22.4309 
  61   2.0000      -0.729598       -19.8534 
  62   2.0000      -0.660927       -17.9847 
  63   2.0000      -0.625758       -17.0277 
  64   2.0000      -0.604430       -16.4474 
  65   2.0000      -0.591878       -16.1058 
  66   2.0000      -0.586419       -15.9573 
  67   2.0000      -0.579682       -15.7739 
  68   2.0000      -0.578925       -15.7534 
  69   2.0000      -0.574674       -15.6377 
  70   2.0000      -0.573972       -15.6186 
  71   2.0000      -0.570137       -15.5142 
  72   2.0000      -0.568351       -15.4656 
  73   2.0000      -0.563056       -15.3215 
  74   2.0000      -0.561190       -15.2708 
  75   2.0000      -0.557130       -15.1603 
  76   2.0000      -0.555693       -15.1212 
  77   2.0000      -0.553464       -15.0605 
  78   2.0000      -0.551961       -15.0196 
  79   2.0000      -0.549970       -14.9654 
  80   2.0000      -0.549667       -14.9572 
  81   2.0000      -0.547744       -14.9049 
  82   2.0000      -0.547449       -14.8968 
  83   2.0000      -0.546868       -14.8810 
  84   2.0000      -0.546272       -14.8648 
  85   2.0000      -0.544812       -14.8251 
  86   2.0000      -0.543909       -14.8005 
  87   2.0000      -0.540967       -14.7205 
  88   2.0000      -0.531618       -14.4661 
  89   2.0000      -0.526300       -14.3214 
  90   2.0000      -0.524006       -14.2589 
  91   2.0000      -0.514441       -13.9987 
  92   2.0000      -0.484098       -13.1730 
  93   2.0000      -0.478757       -13.0276 
  94   2.0000      -0.464466       -12.6388 
  95   2.0000      -0.461737       -12.5645 
  96   2.0000      -0.459650       -12.5077 
  97   2.0000      -0.457821       -12.4579 
  98   2.0000      -0.450722       -12.2648 
  99   2.0000      -0.450512       -12.2591 
 100   2.0000      -0.448692       -12.2095 
 101   2.0000      -0.446665       -12.1544 
 102   2.0000      -0.443457       -12.0671 
 103   2.0000      -0.442568       -12.0429 
 104   2.0000      -0.438568       -11.9340 
 105   2.0000      -0.436444       -11.8762 
 106   2.0000      -0.433938       -11.8080 
 107   2.0000      -0.433268       -11.7898 
 108   2.0000      -0.430350       -11.7104 
 109   2.0000      -0.427556       -11.6344 
 110   2.0000      -0.423618       -11.5272 
 111   2.0000      -0.422974       -11.5097 
 112   2.0000      -0.421081       -11.4582 
 113   2.0000      -0.418756       -11.3949 
 114   2.0000      -0.416897       -11.3443 
 115   2.0000      -0.415427       -11.3044 
 116   2.0000      -0.411222       -11.1899 
 117   2.0000      -0.409921       -11.1545 
 118   2.0000      -0.402567       -10.9544 
 119   2.0000      -0.397013       -10.8033 
 120   2.0000      -0.392941       -10.6925 
 121   2.0000      -0.390771       -10.6334 
 122   2.0000      -0.390300       -10.6206 
 123   2.0000      -0.380325       -10.3492 
 124   2.0000      -0.377859       -10.2821 
 125   2.0000      -0.377319       -10.2674 
 126   2.0000      -0.371579       -10.1112 
 127   2.0000      -0.369029       -10.0418 
 128   2.0000      -0.367121        -9.9899 
 129   2.0000      -0.366493        -9.9728 
 130   2.0000      -0.364123        -9.9083 
 131   2.0000      -0.361176        -9.8281 
 132   2.0000      -0.358298        -9.7498 
 133   2.0000      -0.356291        -9.6952 
 134   2.0000      -0.355110        -9.6630 
 135   2.0000      -0.354192        -9.6381 
 136   2.0000      -0.352446        -9.5906 
 137   2.0000      -0.350572        -9.5396 
 138   2.0000      -0.349299        -9.5049 
 139   2.0000      -0.348159        -9.4739 
 140   2.0000      -0.344999        -9.3879 
 141   2.0000      -0.343081        -9.3357 
 142   2.0000      -0.341582        -9.2949 
 143   2.0000      -0.340238        -9.2583 
 144   2.0000      -0.337907        -9.1949 
 145   2.0000      -0.337559        -9.1855 
 146   2.0000      -0.335554        -9.1309 
 147   2.0000      -0.334021        -9.0892 
 148   2.0000      -0.333105        -9.0642 
 149   2.0000      -0.332535        -9.0488 
 150   2.0000      -0.329936        -8.9780 
 151   2.0000      -0.318478        -8.6662 
 152   2.0000      -0.311288        -8.4706 
 153   2.0000      -0.303692        -8.2639 
 154   2.0000      -0.285878        -7.7791 
 155   0.0000      -0.054778        -1.4906 
 156   0.0000      -0.041092        -1.1182 
 157   0.0000      -0.034049        -0.9265 
 158   0.0000      -0.027576        -0.7504 
 159   0.0000      -0.023312        -0.6344 
 160   0.0000      -0.011922        -0.3244 
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 1498   0.0000       3.917330       106.5960 
 1499   0.0000       3.919221       106.6474 
 1500   0.0000       3.921214       106.7017 
 1501   0.0000       3.925055       106.8062 
 1502   0.0000       3.926846       106.8549 
 1503   0.0000       3.929335       106.9226 
 1504   0.0000       3.931374       106.9781 
 1505   0.0000       3.932593       107.0113 
 1506   0.0000       3.935002       107.0768 
 1507   0.0000       3.938011       107.1587 
 1508   0.0000       3.939386       107.1961 
 1509   0.0000       3.942078       107.2694 
 1510   0.0000       3.942772       107.2883 
 1511   0.0000       3.946307       107.3845 
 1512   0.0000       3.946771       107.3971 
 1513   0.0000       3.949033       107.4587 
 1514   0.0000       3.951420       107.5236 
 1515   0.0000       3.953378       107.5769 
 1516   0.0000       3.955993       107.6480 
 1517   0.0000       3.956849       107.6713 
 1518   0.0000       3.958890       107.7269 
 1519   0.0000       3.959973       107.7563 
 1520   0.0000       3.962045       107.8127 
 1521   0.0000       3.964975       107.8924 
 1522   0.0000       3.969808       108.0240 
 1523   0.0000       3.971163       108.0608 
 1524   0.0000       3.974330       108.1470 
 1525   0.0000       3.976861       108.2159 
 1526   0.0000       3.978995       108.2740 
 1527   0.0000       3.982342       108.3650 
 1528   0.0000       3.983841       108.4058 
 1529   0.0000       3.985385       108.4478 
 1530   0.0000       3.986266       108.4718 
 1531   0.0000       3.989012       108.5465 
 1532   0.0000       3.992719       108.6474 
 1533   0.0000       3.994226       108.6884 
 1534   0.0000       3.997188       108.7690 
 1535   0.0000       3.998790       108.8126 
 1536   0.0000       4.000535       108.8601 
 1537   0.0000       4.004590       108.9704 
 1538   0.0000       4.006680       109.0273 
 1539   0.0000       4.007915       109.0609 
 1540   0.0000       4.012772       109.1931 
 1541   0.0000       4.013886       109.2234 
 1542   0.0000       4.015163       109.2581 
 1543   0.0000       4.017099       109.3108 
 1544   0.0000       4.018706       109.3545 
 1545   0.0000       4.021789       109.4384 
 1546   0.0000       4.025088       109.5282 
 1547   0.0000       4.029568       109.6501 
 1548   0.0000       4.031815       109.7113 
 1549   0.0000       4.033767       109.7644 
 1550   0.0000       4.035888       109.8221 
 1551   0.0000       4.037722       109.8720 
 1552   0.0000       4.038459       109.8921 
 1553   0.0000       4.041349       109.9707 
 1554   0.0000       4.042144       109.9923 
 1555   0.0000       4.043081       110.0178 
 1556   0.0000       4.044958       110.0689 
 1557   0.0000       4.047345       110.1339 
 1558   0.0000       4.050703       110.2252 
 1559   0.0000       4.051191       110.2385 
 1560   0.0000       4.055359       110.3519 
 1561   0.0000       4.056358       110.3791 
 1562   0.0000       4.058093       110.4263 
 1563   0.0000       4.060212       110.4840 
 1564   0.0000       4.062212       110.5384 
 1565   0.0000       4.063332       110.5689 
 1566   0.0000       4.063629       110.5770 
 1567   0.0000       4.066483       110.6546 
 1568   0.0000       4.071622       110.7945 
 1569   0.0000       4.073703       110.8511 
 1570   0.0000       4.077156       110.9450 
 1571   0.0000       4.079150       110.9993 
 1572   0.0000       4.082060       111.0785 
 1573   0.0000       4.084040       111.1324 
 1574   0.0000       4.086839       111.2085 
 1575   0.0000       4.089067       111.2692 
 1576   0.0000       4.095492       111.4440 
 1577   0.0000       4.098502       111.5259 
 1578   0.0000       4.100258       111.5737 
 1579   0.0000       4.101450       111.6061 
 1580   0.0000       4.105349       111.7122 
 1581   0.0000       4.106391       111.7406 
 1582   0.0000       4.108340       111.7936 
 1583   0.0000       4.115962       112.0010 
 1584   0.0000       4.117075       112.0313 
 1585   0.0000       4.119082       112.0859 
 1586   0.0000       4.120861       112.1343 
 1587   0.0000       4.124830       112.2423 
 1588   0.0000       4.125835       112.2697 
 1589   0.0000       4.128136       112.3323 
 1590   0.0000       4.130607       112.3995 
 1591   0.0000       4.132933       112.4628 
 1592   0.0000       4.136104       112.5491 
 1593   0.0000       4.136508       112.5601 
 1594   0.0000       4.140497       112.6686 
 1595   0.0000       4.142060       112.7112 
 1596   0.0000       4.143863       112.7602 
 1597   0.0000       4.148615       112.8896 
 1598   0.0000       4.149505       112.9138 
 1599   0.0000       4.153239       113.0154 
 1600   0.0000       4.158509       113.1588 
 1601   0.0000       4.162173       113.2585 
 1602   0.0000       4.166739       113.3827 
 1603   0.0000       4.170056       113.4730 
 1604   0.0000       4.172753       113.5464 
 1605   0.0000       4.175738       113.6276 
 1606   0.0000       4.179891       113.7406 
 1607   0.0000       4.180156       113.7478 
 1608   0.0000       4.181258       113.7778 
 1609   0.0000       4.185754       113.9001 
 1610   0.0000       4.188606       113.9778 
 1611   0.0000       4.192281       114.0778 
 1612   0.0000       4.195787       114.1732 
 1613   0.0000       4.198347       114.2428 
 1614   0.0000       4.200907       114.3125 
 1615   0.0000       4.206020       114.4516 
 1616   0.0000       4.212323       114.6231 
 1617   0.0000       4.213381       114.6519 
 1618   0.0000       4.216918       114.7482 
 1619   0.0000       4.220805       114.8540 
 1620   0.0000       4.224645       114.9584 
 1621   0.0000       4.226876       115.0191 
 1622   0.0000       4.230128       115.1076 
 1623   0.0000       4.233619       115.2026 
 1624   0.0000       4.241331       115.4125 
 1625   0.0000       4.242397       115.4415 
 1626   0.0000       4.246306       115.5479 
 1627   0.0000       4.249065       115.6229 
 1628   0.0000       4.257131       115.8424 
 1629   0.0000       4.260642       115.9380 
 1630   0.0000       4.263812       116.0242 
 1631   0.0000       4.266303       116.0920 
 1632   0.0000       4.271387       116.2303 
 1633   0.0000       4.276770       116.3768 
 1634   0.0000       4.278565       116.4257 
 1635   0.0000       4.286074       116.6300 
 1636   0.0000       4.286508       116.6418 
 1637   0.0000       4.291114       116.7671 
 1638   0.0000       4.294642       116.8631 
 1639   0.0000       4.300987       117.0358 
 1640   0.0000       4.305425       117.1566 
 1641   0.0000       4.306593       117.1884 
 1642   0.0000       4.307822       117.2218 
 1643   0.0000       4.312960       117.3616 
 1644   0.0000       4.315659       117.4350 
 1645   0.0000       4.320154       117.5574 
 1646   0.0000       4.320585       117.5691 
 1647   0.0000       4.323987       117.6617 
 1648   0.0000       4.330798       117.8470 
 1649   0.0000       4.335314       117.9699 
 1650   0.0000       4.336131       117.9921 
 1651   0.0000       4.339504       118.0839 
 1652   0.0000       4.343279       118.1866 
 1653   0.0000       4.348158       118.3194 
 1654   0.0000       4.348631       118.3323 
 1655   0.0000       4.358583       118.6031 
 1656   0.0000       4.366647       118.8225 
 1657   0.0000       4.373466       119.0081 
 1658   0.0000       4.374434       119.0344 
 1659   0.0000       4.376845       119.1000 
 1660   0.0000       4.379944       119.1843 
 1661   0.0000       4.384476       119.3076 
 1662   0.0000       4.386100       119.3518 
 1663   0.0000       4.394256       119.5738 
 1664   0.0000       4.395738       119.6141 
 1665   0.0000       4.400667       119.7482 
 1666   0.0000       4.407551       119.9355 
 1667   0.0000       4.408696       119.9667 
 1668   0.0000       4.417663       120.2107 
 1669   0.0000       4.419905       120.2717 
 1670   0.0000       4.421708       120.3208 
 1671   0.0000       4.428911       120.5168 
 1672   0.0000       4.434497       120.6688 
 1673   0.0000       4.436213       120.7155 
 1674   0.0000       4.439229       120.7976 
 1675   0.0000       4.448982       121.0629 
 1676   0.0000       4.451021       121.1184 
 1677   0.0000       4.456375       121.2641 
 1678   0.0000       4.463406       121.4555 
 1679   0.0000       4.478474       121.8655 
 1680   0.0000       4.479764       121.9006 
 1681   0.0000       4.484072       122.0178 
 1682   0.0000       4.487669       122.1157 
 1683   0.0000       4.491314       122.2149 
 1684   0.0000       4.495565       122.3305 
 1685   0.0000       4.507192       122.6469 
 1686   0.0000       4.511246       122.7572 
 1687   0.0000       4.519077       122.9703 
 1688   0.0000       4.527440       123.1979 
 1689   0.0000       4.531722       123.3144 
 1690   0.0000       4.534325       123.3853 
 1691   0.0000       4.545076       123.6778 
 1692   0.0000       4.547686       123.7488 
 1693   0.0000       4.554095       123.9232 
 1694   0.0000       4.563125       124.1689 
 1695   0.0000       4.565327       124.2289 
 1696   0.0000       4.569258       124.3358 
 1697   0.0000       4.579678       124.6194 
 1698   0.0000       4.581828       124.6779 
 1699   0.0000       4.584311       124.7455 
 1700   0.0000       4.594805       125.0310 
 1701   0.0000       4.603155       125.2582 
 1702   0.0000       4.608740       125.4102 
 1703   0.0000       4.611252       125.4785 
 1704   0.0000       4.621260       125.7509 
 1705   0.0000       4.623119       125.8015 
 1706   0.0000       4.632445       126.0552 
 1707   0.0000       4.636698       126.1710 
 1708   0.0000       4.641833       126.3107 
 1709   0.0000       4.643046       126.3437 
 1710   0.0000       4.648283       126.4862 
 1711   0.0000       4.653161       126.6190 
 1712   0.0000       4.656161       126.7006 
 1713   0.0000       4.658838       126.7734 
 1714   0.0000       4.666286       126.9761 
 1715   0.0000       4.670501       127.0908 
 1716   0.0000       4.674111       127.1890 
 1717   0.0000       4.677449       127.2798 
 1718   0.0000       4.685728       127.5051 
 1719   0.0000       4.690083       127.6236 
 1720   0.0000       4.691559       127.6638 
 1721   0.0000       4.693579       127.7188 
 1722   0.0000       4.700589       127.9095 
 1723   0.0000       4.701366       127.9307 
 1724   0.0000       4.706407       128.0679 
 1725   0.0000       4.709336       128.1476 
 1726   0.0000       4.712491       128.2334 
 1727   0.0000       4.714644       128.2920 
 1728   0.0000       4.717405       128.3671 
 1729   0.0000       4.720105       128.4406 
 1730   0.0000       4.722034       128.4931 
 1731   0.0000       4.725056       128.5753 
 1732   0.0000       4.726340       128.6103 
 1733   0.0000       4.730568       128.7253 
 1734   0.0000       4.732593       128.7804 
 1735   0.0000       4.733689       128.8102 
 1736   0.0000       4.736874       128.8969 
 1737   0.0000       4.740635       128.9992 
 1738   0.0000       4.743420       129.0750 
 1739   0.0000       4.748703       129.2188 
 1740   0.0000       4.752086       129.3108 
 1741   0.0000       4.757235       129.4510 
 1742   0.0000       4.757506       129.4583 
 1743   0.0000       4.758645       129.4893 
 1744   0.0000       4.761873       129.5771 
 1745   0.0000       4.765648       129.6799 
 1746   0.0000       4.768199       129.7493 
 1747   0.0000       4.769659       129.7890 
 1748   0.0000       4.773621       129.8968 
 1749   0.0000       4.776931       129.9869 
 1750   0.0000       4.777517       130.0028 
 1751   0.0000       4.779922       130.0683 
 1752   0.0000       4.782311       130.1333 
 1753   0.0000       4.788673       130.3064 
 1754   0.0000       4.795847       130.5016 
 1755   0.0000       4.797961       130.5591 
 1756   0.0000       4.799414       130.5987 
 1757   0.0000       4.802701       130.6881 
 1758   0.0000       4.803392       130.7069 
 1759   0.0000       4.813027       130.9691 
 1760   0.0000       4.813427       130.9800 
 1761   0.0000       4.814066       130.9974 
 1762   0.0000       4.818025       131.1051 
 1763   0.0000       4.821767       131.2070 
 1764   0.0000       4.824212       131.2735 
 1765   0.0000       4.825102       131.2977 
 1766   0.0000       4.829316       131.4124 
 1767   0.0000       4.832668       131.5036 
 1768   0.0000       4.833406       131.5237 
 1769   0.0000       4.837040       131.6226 
 1770   0.0000       4.837671       131.6397 
 1771   0.0000       4.844921       131.8370 
 1772   0.0000       4.849275       131.9555 
 1773   0.0000       4.852785       132.0510 
 1774   0.0000       4.855184       132.1163 
 1775   0.0000       4.857754       132.1862 
 1776   0.0000       4.860791       132.2688 
 1777   0.0000       4.865128       132.3869 
 1778   0.0000       4.867884       132.4619 
 1779   0.0000       4.877426       132.7215 
 1780   0.0000       4.880891       132.8158 
 1781   0.0000       4.881520       132.8329 
 1782   0.0000       4.885075       132.9297 
 1783   0.0000       4.886069       132.9567 
 1784   0.0000       4.891699       133.1099 
 1785   0.0000       4.894257       133.1795 
 1786   0.0000       4.897617       133.2709 
 1787   0.0000       4.903995       133.4445 
 1788   0.0000       4.906233       133.5054 
 1789   0.0000       4.910124       133.6113 
 1790   0.0000       4.915899       133.7684 
 1791   0.0000       4.921031       133.9081 
 1792   0.0000       4.927262       134.0776 
 1793   0.0000       4.931798       134.2010 
 1794   0.0000       4.932978       134.2332 
 1795   0.0000       4.938449       134.3820 
 1796   0.0000       4.942379       134.4890 
 1797   0.0000       4.947919       134.6397 
 1798   0.0000       4.954538       134.8198 
 1799   0.0000       4.959192       134.9465 
 1800   0.0000       4.961927       135.0209 
 1801   0.0000       4.967825       135.1814 
 1802   0.0000       4.971899       135.2923 
 1803   0.0000       4.975475       135.3895 
 1804   0.0000       4.981451       135.5522 
 1805   0.0000       4.991191       135.8172 
 1806   0.0000       4.993738       135.8865 
 1807   0.0000       4.996382       135.9585 
 1808   0.0000       5.000399       136.0678 
 1809   0.0000       5.006485       136.2334 
 1810   0.0000       5.011726       136.3760 
 1811   0.0000       5.014177       136.4427 
 1812   0.0000       5.017523       136.5337 
 1813   0.0000       5.019674       136.5923 
 1814   0.0000       5.029329       136.8550 
 1815   0.0000       5.031050       136.9018 
 1816   0.0000       5.033650       136.9726 
 1817   0.0000       5.037593       137.0799 
 1818   0.0000       5.040475       137.1583 
 1819   0.0000       5.045088       137.2838 
 1820   0.0000       5.046257       137.3156 
 1821   0.0000       5.048973       137.3895 
 1822   0.0000       5.049248       137.3970 
 1823   0.0000       5.059775       137.6835 
 1824   0.0000       5.062047       137.7453 
 1825   0.0000       5.067447       137.8922 
 1826   0.0000       5.073322       138.0521 
 1827   0.0000       5.079762       138.2273 
 1828   0.0000       5.080123       138.2372 
 1829   0.0000       5.088536       138.4661 
 1830   0.0000       5.094510       138.6287 
 1831   0.0000       5.096744       138.6895 
 1832   0.0000       5.104782       138.9082 
 1833   0.0000       5.106432       138.9531 
 1834   0.0000       5.108522       139.0099 
 1835   0.0000       5.118833       139.2905 
 1836   0.0000       5.120683       139.3409 
 1837   0.0000       5.124083       139.4334 
 1838   0.0000       5.135843       139.7534 
 1839   0.0000       5.138577       139.8278 
 1840   0.0000       5.142228       139.9271 
 1841   0.0000       5.146521       140.0439 
 1842   0.0000       5.149743       140.1316 
 1843   0.0000       5.156776       140.3230 
 1844   0.0000       5.167219       140.6072 
 1845   0.0000       5.169523       140.6699 
 1846   0.0000       5.172173       140.7420 
 1847   0.0000       5.175256       140.8259 
 1848   0.0000       5.176708       140.8654 
 1849   0.0000       5.179657       140.9456 
 1850   0.0000       5.183921       141.0617 
 1851   0.0000       5.186084       141.1205 
 1852   0.0000       5.191391       141.2649 
 1853   0.0000       5.193831       141.3313 
 1854   0.0000       5.210651       141.7890 
 1855   0.0000       5.219398       142.0270 
 1856   0.0000       5.222325       142.1067 
 1857   0.0000       5.231372       142.3529 
 1858   0.0000       5.239123       142.5638 
 1859   0.0000       5.248367       142.8153 
 1860   0.0000       5.257562       143.0655 
 1861   0.0000       5.262997       143.2134 
 1862   0.0000       5.270806       143.4259 
 1863   0.0000       5.277811       143.6165 
 1864   0.0000       5.286052       143.8408 
 1865   0.0000       5.288904       143.9184 
 1866   0.0000       5.298313       144.1744 
 1867   0.0000       5.301740       144.2677 
 1868   0.0000       5.304382       144.3396 
 1869   0.0000       5.310384       144.5029 
 1870   0.0000       5.313212       144.5799 
 1871   0.0000       5.318931       144.7355 
 1872   0.0000       5.326290       144.9357 
 1873   0.0000       5.330498       145.0502 
 1874   0.0000       5.338126       145.2578 
 1875   0.0000       5.341523       145.3502 
 1876   0.0000       5.343618       145.4072 
 1877   0.0000       5.354342       145.6991 
 1878   0.0000       5.355701       145.7360 
 1879   0.0000       5.359829       145.8484 
 1880   0.0000       5.382319       146.4603 
 1881   0.0000       5.392859       146.7472 
 1882   0.0000       5.403881       147.0471 
 1883   0.0000       5.411497       147.2543 
 1884   0.0000       5.423019       147.5678 
 1885   0.0000       5.437033       147.9492 
 1886   0.0000       5.440974       148.0564 
 1887   0.0000       5.447567       148.2358 
 1888   0.0000       5.455166       148.4426 
 1889   0.0000       5.463148       148.6598 
 1890   0.0000       5.474388       148.9657 
 1891   0.0000       5.485093       149.2570 
 1892   0.0000       5.492498       149.4585 
 1893   0.0000       5.496753       149.5743 
 1894   0.0000       5.512858       150.0125 
 1895   0.0000       5.521611       150.2507 
 1896   0.0000       5.541882       150.8023 
 1897   0.0000       5.558188       151.2460 
 1898   0.0000       5.586187       152.0079 
 1899   0.0000       5.586874       152.0266 
 1900   0.0000       5.595763       152.2684 
 1901   0.0000       5.606324       152.5558 
 1902   0.0000       5.625074       153.0660 
 1903   0.0000       5.640430       153.4839 
 1904   0.0000       5.656848       153.9307 
 1905   0.0000       5.660259       154.0235 
 1906   0.0000       5.663595       154.1142 
 1907   0.0000       5.670316       154.2971 
 1908   0.0000       5.678107       154.5092 
 1909   0.0000       5.686371       154.7340 
 1910   0.0000       5.696425       155.0076 
 1911   0.0000       5.702155       155.1635 
 1912   0.0000       5.713927       155.4838 
 1913   0.0000       5.721932       155.7017 
 1914   0.0000       5.732021       155.9762 
 1915   0.0000       5.739899       156.1906 
 1916   0.0000       5.761231       156.7711 
 1917   0.0000       5.764408       156.8575 
 1918   0.0000       5.775978       157.1724 
 1919   0.0000       5.781471       157.3218 
 1920   0.0000       5.787592       157.4884 
 1921   0.0000       5.794988       157.6896 
 1922   0.0000       5.798222       157.7776 
 1923   0.0000       5.809400       158.0818 
 1924   0.0000       5.830196       158.6477 
 1925   0.0000       5.837040       158.8339 
 1926   0.0000       5.848686       159.1508 
 1927   0.0000       5.853705       159.2874 
 1928   0.0000       5.860937       159.4842 
 1929   0.0000       5.867673       159.6675 
 1930   0.0000       5.893164       160.3611 
 1931   0.0000       5.904722       160.6757 
 1932   0.0000       5.908020       160.7654 
 1933   0.0000       5.914072       160.9301 
 1934   0.0000       5.940752       161.6561 
 1935   0.0000       5.946691       161.8177 
 1936   0.0000       5.962851       162.2574 
 1937   0.0000       5.965197       162.3213 
 1938   0.0000       5.971018       162.4797 
 1939   0.0000       5.977943       162.6681 
 1940   0.0000       5.980010       162.7243 
 1941   0.0000       5.982710       162.7978 
 1942   0.0000       5.984398       162.8437 
 1943   0.0000       5.987934       162.9400 
 1944   0.0000       5.991432       163.0352 
 1945   0.0000       5.995588       163.1482 
 1946   0.0000       6.007994       163.4858 
 1947   0.0000       6.010477       163.5534 
 1948   0.0000       6.012349       163.6043 
 1949   0.0000       6.014258       163.6563 
 1950   0.0000       6.015211       163.6822 
 1951   0.0000       6.018170       163.7627 
 1952   0.0000       6.021270       163.8471 
 1953   0.0000       6.022343       163.8763 
 1954   0.0000       6.024479       163.9344 
 1955   0.0000       6.028534       164.0448 
 1956   0.0000       6.030837       164.1074 
 1957   0.0000       6.035148       164.2247 
 1958   0.0000       6.036171       164.2526 
 1959   0.0000       6.040809       164.3788 
 1960   0.0000       6.046451       164.5323 
 1961   0.0000       6.048471       164.5873 
 1962   0.0000       6.052839       164.7061 
 1963   0.0000       6.066121       165.0675 
 1964   0.0000       6.075448       165.3213 
 1965   0.0000       6.082336       165.5088 
 1966   0.0000       6.084263       165.5612 
 1967   0.0000       6.085274       165.5887 
 1968   0.0000       6.092747       165.7921 
 1969   0.0000       6.093657       165.8168 
 1970   0.0000       6.099887       165.9864 
 1971   0.0000       6.111588       166.3048 
 1972   0.0000       6.114330       166.3794 
 1973   0.0000       6.116442       166.4369 
 1974   0.0000       6.133946       166.9131 
 1975   0.0000       6.143007       167.1597 
 1976   0.0000       6.153740       167.4518 
 1977   0.0000       6.158063       167.5694 
 1978   0.0000       6.160757       167.6427 
 1979   0.0000       6.177482       168.0978 
 1980   0.0000       6.189203       168.4168 
 1981   0.0000       6.194531       168.5618 
 1982   0.0000       6.199127       168.6868 
 1983   0.0000       6.205781       168.8679 
 1984   0.0000       6.218730       169.2202 
 1985   0.0000       6.227006       169.4454 
 1986   0.0000       6.234440       169.6477 
 1987   0.0000       6.236681       169.7087 
 1988   0.0000       6.241437       169.8381 
 1989   0.0000       6.245409       169.9462 
 1990   0.0000       6.249662       170.0619 
 1991   0.0000       6.256044       170.2356 
 1992   0.0000       6.260860       170.3667 
 1993   0.0000       6.265547       170.4942 
 1994   0.0000       6.272393       170.6805 
 1995   0.0000       6.277269       170.8132 
 1996   0.0000       6.280547       170.9024 
 1997   0.0000       6.289208       171.1380 
 1998   0.0000       6.293668       171.2594 
 1999   0.0000       6.301281       171.4666 
 2000   0.0000       6.313124       171.7888 
 2001   0.0000       6.319592       171.9649 
 2002   0.0000       6.327227       172.1726 
 2003   0.0000       6.333303       172.3379 
 2004   0.0000       6.348851       172.7610 
 2005   0.0000       6.350820       172.8146 
 2006   0.0000       6.359084       173.0395 
 2007   0.0000       6.376282       173.5075 
 2008   0.0000       6.382489       173.6763 
 2009   0.0000       6.391638       173.9253 
 2010   0.0000       6.397619       174.0881 
 2011   0.0000       6.412346       174.4888 
 2012   0.0000       6.421218       174.7302 
 2013   0.0000       6.429354       174.9516 
 2014   0.0000       6.432175       175.0284 
 2015   0.0000       6.440117       175.2445 
 2016   0.0000       6.442663       175.3138 
 2017   0.0000       6.447500       175.4454 
 2018   0.0000       6.462017       175.8404 
 2019   0.0000       6.465751       175.9420 
 2020   0.0000       6.471226       176.0910 
 2021   0.0000       6.474135       176.1702 
 2022   0.0000       6.480977       176.3564 
 2023   0.0000       6.498590       176.8356 
 2024   0.0000       6.501521       176.9154 
 2025   0.0000       6.504435       176.9947 
 2026   0.0000       6.507875       177.0883 
 2027   0.0000       6.514838       177.2778 
 2028   0.0000       6.515677       177.3006 
 2029   0.0000       6.517767       177.3574 
 2030   0.0000       6.523581       177.5157 
 2031   0.0000       6.530888       177.7145 
 2032   0.0000       6.537772       177.9018 
 2033   0.0000       6.541767       178.0105 
 2034   0.0000       6.548188       178.1853 
 2035   0.0000       6.552471       178.3018 
 2036   0.0000       6.554657       178.3613 
 2037   0.0000       6.556223       178.4039 
 2038   0.0000       6.558004       178.4524 
 2039   0.0000       6.563608       178.6049 
 2040   0.0000       6.565705       178.6619 
 2041   0.0000       6.566679       178.6884 
 2042   0.0000       6.570706       178.7980 
 2043   0.0000       6.571497       178.8195 
 2044   0.0000       6.574510       178.9015 
 2045   0.0000       6.575951       178.9407 
 2046   0.0000       6.577611       178.9859 
 2047   0.0000       6.582681       179.1239 
 2048   0.0000       6.583275       179.1400 
 2049   0.0000       6.585925       179.2121 
 2050   0.0000       6.588642       179.2861 
 2051   0.0000       6.590497       179.3365 
 2052   0.0000       6.593889       179.4289 
 2053   0.0000       6.595266       179.4663 
 2054   0.0000       6.596536       179.5009 
 2055   0.0000       6.598945       179.5664 
 2056   0.0000       6.601679       179.6408 
 2057   0.0000       6.604536       179.7186 
 2058   0.0000       6.607791       179.8071 
 2059   0.0000       6.608580       179.8286 
 2060   0.0000       6.611635       179.9117 
 2061   0.0000       6.614430       179.9878 
 2062   0.0000       6.615417       180.0147 
 2063   0.0000       6.616905       180.0552 
 2064   0.0000       6.618681       180.1035 
 2065   0.0000       6.622519       180.2079 
 2066   0.0000       6.625158       180.2797 
 2067   0.0000       6.628410       180.3682 
 2068   0.0000       6.630481       180.4246 
 2069   0.0000       6.632810       180.4879 
 2070   0.0000       6.634623       180.5373 
 2071   0.0000       6.636043       180.5759 
 2072   0.0000       6.638440       180.6411 
 2073   0.0000       6.640237       180.6900 
 2074   0.0000       6.642465       180.7507 
 2075   0.0000       6.644218       180.7984 
 2076   0.0000       6.646439       180.8588 
 2077   0.0000       6.647385       180.8845 
 2078   0.0000       6.649639       180.9459 
 2079   0.0000       6.650625       180.9727 
 2080   0.0000       6.653923       181.0625 
 2081   0.0000       6.656169       181.1236 
 2082   0.0000       6.657723       181.1659 
 2083   0.0000       6.660004       181.2279 
 2084   0.0000       6.663907       181.3341 
 2085   0.0000       6.666680       181.4096 
 2086   0.0000       6.670526       181.5142 
 2087   0.0000       6.671421       181.5386 
 2088   0.0000       6.675273       181.6434 
 2089   0.0000       6.675638       181.6533 
 2090   0.0000       6.677524       181.7047 
 2091   0.0000       6.680497       181.7856 
 2092   0.0000       6.684108       181.8838 
 2093   0.0000       6.684817       181.9031 
 2094   0.0000       6.687814       181.9847 
 2095   0.0000       6.688519       182.0039 
 2096   0.0000       6.692011       182.0989 
 2097   0.0000       6.695893       182.2045 
 2098   0.0000       6.698637       182.2792 
 2099   0.0000       6.699745       182.3093 
 2100   0.0000       6.702244       182.3773 
 2101   0.0000       6.703563       182.4132 
 2102   0.0000       6.706492       182.4929 
 2103   0.0000       6.710272       182.5958 
 2104   0.0000       6.711549       182.6305 
 2105   0.0000       6.712557       182.6580 
 2106   0.0000       6.715822       182.7468 
 2107   0.0000       6.717705       182.7980 
 2108   0.0000       6.718409       182.8172 
 2109   0.0000       6.721285       182.8955 
 2110   0.0000       6.722488       182.9282 
 2111   0.0000       6.725481       183.0096 
 2112   0.0000       6.726477       183.0368 
 2113   0.0000       6.733070       183.2162 
 2114   0.0000       6.737388       183.3336 
 2115   0.0000       6.741548       183.4468 
 2116   0.0000       6.745134       183.5444 
 2117   0.0000       6.747396       183.6060 
 2118   0.0000       6.749649       183.6673 
 2119   0.0000       6.753919       183.7835 
 2120   0.0000       6.756780       183.8613 
 2121   0.0000       6.757366       183.8773 
 2122   0.0000       6.761216       183.9820 
 2123   0.0000       6.762028       184.0041 
 2124   0.0000       6.766400       184.1231 
 2125   0.0000       6.768840       184.1895 
 2126   0.0000       6.770101       184.2238 
 2127   0.0000       6.771579       184.2640 
 2128   0.0000       6.772853       184.2987 
 2129   0.0000       6.776340       184.3936 
 2130   0.0000       6.781144       184.5243 
 2131   0.0000       6.782361       184.5574 
 2132   0.0000       6.785058       184.6308 
 2133   0.0000       6.788942       184.7365 
 2134   0.0000       6.791760       184.8132 
 2135   0.0000       6.792766       184.8406 
 2136   0.0000       6.797207       184.9614 
 2137   0.0000       6.802376       185.1021 
 2138   0.0000       6.804265       185.1535 
 2139   0.0000       6.804856       185.1696 
 2140   0.0000       6.807454       185.2402 
 2141   0.0000       6.810444       185.3216 
 2142   0.0000       6.814262       185.4255 
 2143   0.0000       6.817327       185.5089 
 2144   0.0000       6.818707       185.5465 
 2145   0.0000       6.824722       185.7101 
 2146   0.0000       6.825116       185.7208 
 2147   0.0000       6.826932       185.7703 
 2148   0.0000       6.831424       185.8925 
 2149   0.0000       6.832353       185.9178 
 2150   0.0000       6.835907       186.0145 
 2151   0.0000       6.840548       186.1408 
 2152   0.0000       6.844711       186.2541 
 2153   0.0000       6.847610       186.3329 
 2154   0.0000       6.851343       186.4345 
 2155   0.0000       6.854049       186.5081 
 2156   0.0000       6.857436       186.6003 
 2157   0.0000       6.860706       186.6893 
 2158   0.0000       6.862411       186.7357 
 2159   0.0000       6.864318       186.7876 
 2160   0.0000       6.867695       186.8795 
 2161   0.0000       6.867844       186.8835 
 2162   0.0000       6.872637       187.0140 
 2163   0.0000       6.878083       187.1621 
 2164   0.0000       6.882289       187.2766 
 2165   0.0000       6.886990       187.4045 
 2166   0.0000       6.888405       187.4430 
 2167   0.0000       6.895516       187.6365 
 2168   0.0000       6.897648       187.6945 
 2169   0.0000       6.899398       187.7422 
 2170   0.0000       6.901676       187.8041 
 2171   0.0000       6.910192       188.0359 
 2172   0.0000       6.911700       188.0769 
 2173   0.0000       6.916388       188.2045 
 2174   0.0000       6.923514       188.3984 
 2175   0.0000       6.926077       188.4681 
 2176   0.0000       6.931924       188.6272 
 2177   0.0000       6.933839       188.6793 
 2178   0.0000       6.940851       188.8702 
 2179   0.0000       6.948847       189.0877 
 2180   0.0000       6.948990       189.0916 
 2181   0.0000       6.951208       189.1520 
 2182   0.0000       6.960278       189.3988 
 2183   0.0000       6.967437       189.5936 
 2184   0.0000       6.968769       189.6299 
 2185   0.0000       6.969418       189.6475 
 2186   0.0000       6.974494       189.7856 
 2187   0.0000       6.977631       189.8710 
 2188   0.0000       6.980781       189.9567 
 2189   0.0000       6.991429       190.2465 
 2190   0.0000       6.995193       190.3489 
 2191   0.0000       7.000644       190.4972 
 2192   0.0000       7.007148       190.6742 
 2193   0.0000       7.012765       190.8270 
 2194   0.0000       7.017343       190.9516 
 2195   0.0000       7.025739       191.1801 
 2196   0.0000       7.029897       191.2932 
 2197   0.0000       7.032648       191.3681 
 2198   0.0000       7.035718       191.4516 
 2199   0.0000       7.038329       191.5227 
 2200   0.0000       7.042547       191.6374 
 2201   0.0000       7.052175       191.8994 
 2202   0.0000       7.071098       192.4143 
 2203   0.0000       7.074313       192.5018 
 2204   0.0000       7.117391       193.6740 
 2205   0.0000       7.122278       193.8070 
 2206   0.0000       7.133477       194.1118 
 2207   0.0000       7.139343       194.2714 
 2208   0.0000       7.148658       194.5249 
 2209   0.0000       7.167325       195.0328 
 2210   0.0000       7.173060       195.1889 
 2211   0.0000       7.178522       195.3375 
 2212   0.0000       7.188249       195.6022 
 2213   0.0000       7.191818       195.6993 
 2214   0.0000       7.196460       195.8256 
 2215   0.0000       7.210718       196.2136 
 2216   0.0000       7.218947       196.4375 
 2217   0.0000       7.224388       196.5856 
 2218   0.0000       7.242210       197.0706 
 2219   0.0000       7.245817       197.1687 
 2220   0.0000       7.249108       197.2583 
 2221   0.0000       7.255348       197.4281 
 2222   0.0000       7.261495       197.5953 
 2223   0.0000       7.265127       197.6942 
 2224   0.0000       7.268729       197.7922 
 2225   0.0000       7.271689       197.8727 
 2226   0.0000       7.283029       198.1813 
 2227   0.0000       7.286588       198.2781 
 2228   0.0000       7.288748       198.3369 
 2229   0.0000       7.293059       198.4542 
 2230   0.0000       7.295916       198.5320 
 2231   0.0000       7.301266       198.6775 
 2232   0.0000       7.302396       198.7083 
 2233   0.0000       7.307425       198.8451 
 2234   0.0000       7.309301       198.8962 
 2235   0.0000       7.321014       199.2149 
 2236   0.0000       7.334507       199.5821 
 2237   0.0000       7.335866       199.6191 
 2238   0.0000       7.346110       199.8978 
 2239   0.0000       7.352300       200.0663 
 2240   0.0000       7.356202       200.1724 
 2241   0.0000       7.358390       200.2320 
 2242   0.0000       7.361803       200.3248 
 2243   0.0000       7.364921       200.4097 
 2244   0.0000       7.375590       200.7000 
 2245   0.0000       7.378496       200.7791 
 2246   0.0000       7.380951       200.8459 
 2247   0.0000       7.386159       200.9876 
 2248   0.0000       7.392948       201.1723 
 2249   0.0000       7.403968       201.4722 
 2250   0.0000       7.417473       201.8397 
 2251   0.0000       7.418519       201.8682 
 2252   0.0000       7.429780       202.1746 
 2253   0.0000       7.430703       202.1997 
 2254   0.0000       7.434548       202.3043 
 2255   0.0000       7.443851       202.5575 
 2256   0.0000       7.446420       202.6274 
 2257   0.0000       7.451707       202.7713 
 2258   0.0000       7.462572       203.0669 
 2259   0.0000       7.465251       203.1398 
 2260   0.0000       7.473428       203.3623 
 2261   0.0000       7.476644       203.4498 
 2262   0.0000       7.481764       203.5892 
 2263   0.0000       7.484941       203.6756 
 2264   0.0000       7.487160       203.7360 
 2265   0.0000       7.495399       203.9602 
 2266   0.0000       7.503126       204.1704 
 2267   0.0000       7.510059       204.3591 
 2268   0.0000       7.514265       204.4735 
 2269   0.0000       7.538538       205.1341 
 2270   0.0000       7.545514       205.3239 
 2271   0.0000       7.547856       205.3876 
 2272   0.0000       7.557509       205.6503 
 2273   0.0000       7.569407       205.9740 
 2274   0.0000       7.574217       206.1049 
 2275   0.0000       7.600363       206.8164 
 2276   0.0000       7.622106       207.4081 
 2277   0.0000       7.635290       207.7668 
 2278   0.0000       7.688997       209.2283 
 2279   0.0000       7.785833       211.8633 
 2280   0.0000       7.960867       216.6262 
 2281   0.0000       8.036397       218.6815 
 2282   0.0000       8.040639       218.7969 
 2283   0.0000       8.057523       219.2563 
 2284   0.0000       8.082136       219.9261 
 2285   0.0000       8.098302       220.3660 
 2286   0.0000       8.111441       220.7235 
 2287   0.0000       8.142859       221.5785 
 2288   0.0000       8.148759       221.7390 
 2289   0.0000       8.180644       222.6066 
 2290   0.0000       8.181910       222.6411 
 2291   0.0000       8.185262       222.7323 
 2292   0.0000       8.202296       223.1958 
 2293   0.0000       8.205823       223.2918 
 2294   0.0000       8.209944       223.4039 
 2295   0.0000       8.226931       223.8662 
 2296   0.0000       8.233046       224.0326 
 2297   0.0000       8.241200       224.2545 
 2298   0.0000       8.259518       224.7529 
 2299   0.0000       8.271809       225.0874 
 2300   0.0000       8.281830       225.3601 
 2301   0.0000       8.310230       226.1329 
 2302   0.0000       8.314537       226.2501 
 2303   0.0000       8.320125       226.4021 
 2304   0.0000       8.331139       226.7018 
 2305   0.0000       8.369352       227.7416 
 2306   0.0000       8.425151       229.2600 
 2307   0.0000       8.428972       229.3640 
 2308   0.0000      12.848326       349.6207 
 2309   0.0000      13.188804       358.8856 
 2310   0.0000      13.247827       360.4917 
 2311   0.0000      13.288610       361.6014 
 2312   0.0000      13.305552       362.0625 
 2313   0.0000      13.385373       364.2345 
 2314   0.0000      13.529449       368.1550 
 2315   0.0000      13.557573       368.9203 
 2316   0.0000      13.575042       369.3957 
 2317   0.0000      13.693940       372.6311 
 2318   0.0000      13.769445       374.6857 
 2319   0.0000      13.870936       377.4474 
 2320   0.0000      13.915466       378.6591 
 2321   0.0000      13.925592       378.9346 
 2322   0.0000      13.937417       379.2564 
 2323   0.0000      14.006879       381.1466 
 2324   0.0000      14.112154       384.0112 
 2325   0.0000      14.140526       384.7833 
 2326   0.0000      14.154978       385.1765 
 2327   0.0000      14.304981       389.2583 
 2328   0.0000      14.372250       391.0888 
 2329   0.0000      14.429333       392.6421 
 2330   0.0000      14.484993       394.1567 
 2331   0.0000      14.609495       397.5446 
 2332   0.0000      14.663959       399.0266 
 2333   0.0000      14.735245       400.9664 
 2334   0.0000      14.984596       407.7516 
 2335   0.0000      15.298770       416.3007 
 2336   0.0000      15.927483       433.4088 
 2337   0.0000      16.363927       445.2851 
 2338   0.0000      16.626560       452.4317 
 2339   0.0000      17.065063       464.3640 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.138051
   1 H :    0.174900
   2 H :    0.239984
   3 C :   -0.260789
   4 H :    0.150728
   5 H :    0.191381
   6 C :   -0.349650
   7 H :    0.153409
   8 H :    0.146196
   9 C :   -0.106230
  10 H :    0.179131
  11 H :    0.248239
  12 O :   -0.420130
  13 H :    0.109400
  14 O :   -0.595537
  15 H :    0.225627
  16 O :   -0.627832
  17 H :    0.285431
  18 H :    0.300349
  19 O :   -0.591331
  20 H :    0.295582
  21 H :    0.288767
  22 O :   -0.498652
  23 H :    0.259178
  24 H :    0.287874
  25 O :   -0.580493
  26 H :    0.254517
  27 H :    0.292644
  28 O :   -0.498977
  29 H :    0.215584
  30 H :    0.263754
  31 O :   -0.558635
  32 H :    0.310315
  33 H :    0.252584
  34 O :   -0.638048
  35 H :    0.289370
  36 H :    0.326295
  37 O :   -0.524065
  38 H :    0.315789
  39 H :    0.206553
  40 O :   -0.577485
  41 H :    0.300018
  42 H :    0.271382
  43 O :   -0.574141
  44 H :    0.332726
  45 H :    0.221854
  46 O :   -0.565596
  47 H :    0.274357
  48 H :    0.316974
  49 O :   -0.571460
  50 H :    0.324972
  51 H :    0.220997
  52 O :   -0.594168
  53 H :    0.315435
  54 H :    0.283259
  55 O :   -0.538050
  56 H :    0.235205
  57 H :    0.295445
  58 O :   -0.560182
  59 H :    0.264223
  60 H :    0.292037
  61 O :   -0.527527
  62 H :    0.296047
  63 H :    0.269767
  64 O :   -0.676226
  65 H :    0.285312
  66 H :    0.414856
  67 O :   -0.569981
  68 H :    0.287383
  69 H :    0.277344
  70 O :   -0.570860
  71 H :    0.327265
  72 H :    0.247934
  73 O :   -0.604006
  74 H :    0.289313
  75 H :    0.344108
  76 O :   -0.465028
  77 H :    0.257967
  78 H :    0.226058
  79 O :   -0.472839
  80 H :    0.265227
  81 H :    0.241740
  82 O :   -0.461839
  83 H :    0.162116
  84 H :    0.319530
  85 O :   -0.582976
  86 H :    0.274342
  87 H :    0.313012
  88 O :   -0.586091
  89 H :    0.319496
  90 H :    0.300513
  91 O :   -0.678465
  92 H :    0.337955
  93 H :    0.295592
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.651780
   1 H :    0.160714
   2 H :    0.187587
   3 C :   -0.458656
   4 H :    0.188835
   5 H :    0.178406
   6 C :   -0.410982
   7 H :    0.178819
   8 H :    0.188769
   9 C :   -0.645690
  10 H :    0.190501
  11 H :    0.141287
  12 O :    0.345445
  13 H :   -0.092003
  14 O :    0.324044
  15 H :   -0.030104
  16 O :    0.232384
  17 H :   -0.136535
  18 H :   -0.203158
  19 O :    0.233089
  20 H :   -0.109481
  21 H :   -0.095417
  22 O :    0.288734
  23 H :   -0.116330
  24 H :   -0.065515
  25 O :    0.234684
  26 H :   -0.103407
  27 H :   -0.134253
  28 O :    0.320877
  29 H :   -0.183286
  30 H :   -0.110094
  31 O :    0.162028
  32 H :   -0.011516
  33 H :   -0.169142
  34 O :    0.234025
  35 H :   -0.209399
  36 H :   -0.067955
  37 O :    0.266672
  38 H :   -0.028954
  39 H :   -0.250093
  40 O :    0.262833
  41 H :   -0.091142
  42 H :   -0.154671
  43 O :    0.239489
  44 H :   -0.128933
  45 H :   -0.136409
  46 O :    0.248115
  47 H :   -0.115298
  48 H :   -0.106681
  49 O :    0.218139
  50 H :   -0.119642
  51 H :   -0.202692
  52 O :    0.272725
  53 H :   -0.049351
  54 H :   -0.169728
  55 O :    0.209797
  56 H :   -0.216896
  57 H :   -0.034932
  58 O :    0.231586
  59 H :   -0.140067
  60 H :   -0.083565
  61 O :    0.316513
  62 H :   -0.048418
  63 H :   -0.112374
  64 O :    0.186963
  65 H :   -0.166496
  66 H :   -0.026555
  67 O :    0.199415
  68 H :   -0.113414
  69 H :   -0.115674
  70 O :    0.142530
  71 H :   -0.046618
  72 H :   -0.110745
  73 O :    0.254176
  74 H :   -0.123621
  75 H :   -0.079416
  76 O :    0.285896
  77 H :   -0.097136
  78 H :   -0.103095
  79 O :    0.289985
  80 H :   -0.058133
  81 H :   -0.135434
  82 O :    0.332816
  83 H :   -0.198594
  84 H :   -0.082132
  85 O :    0.280028
  86 H :   -0.074753
  87 H :   -0.210133
  88 O :    0.258109
  89 H :   -0.081209
  90 H :   -0.079715
  91 O :    0.161478
  92 H :   -0.187887
  93 H :   -0.162185
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.577302  s :     2.577302
      pz      :     0.799120  p :     2.513546
      px      :     0.803137
      py      :     0.911289
      dz2     :     0.231404  d :     1.061494
      dxz     :     0.191786
      dyz     :     0.257038
      dx2y2   :     0.200663
      dxy     :     0.180604
      f0      :     0.087016  f :     0.499437
      f+1     :     0.075128
      f-1     :     0.086137
      f+2     :     0.067113
      f-2     :     0.082631
      f+3     :     0.062395
      f-3     :     0.039016
  1 H s       :     0.674968  s :     0.674968
      pz      :     0.035689  p :     0.138428
      px      :     0.064419
      py      :     0.038320
      dz2     :     0.002980  d :     0.025890
      dxz     :     0.007131
      dyz     :     0.001919
      dx2y2   :     0.006821
      dxy     :     0.007039
  2 H s       :     0.646821  s :     0.646821
      pz      :     0.053188  p :     0.139745
      px      :     0.034053
      py      :     0.052504
      dz2     :     0.005878  d :     0.025847
      dxz     :     0.004823
      dyz     :     0.007636
      dx2y2   :     0.004901
      dxy     :     0.002610
  3 C s       :     2.560862  s :     2.560862
      pz      :     0.884108  p :     2.588925
      px      :     0.840075
      py      :     0.864742
      dz2     :     0.203408  d :     0.911886
      dxz     :     0.181445
      dyz     :     0.237228
      dx2y2   :     0.104560
      dxy     :     0.185245
      f0      :     0.058972  f :     0.396983
      f+1     :     0.066423
      f-1     :     0.100127
      f+2     :     0.034349
      f-2     :     0.064017
      f+3     :     0.032456
      f-3     :     0.040639
  4 H s       :     0.637436  s :     0.637436
      pz      :     0.037788  p :     0.145322
      px      :     0.062643
      py      :     0.044891
      dz2     :     0.003643  d :     0.028407
      dxz     :     0.005624
      dyz     :     0.002929
      dx2y2   :     0.008400
      dxy     :     0.007811
  5 H s       :     0.640370  s :     0.640370
      pz      :     0.046780  p :     0.153308
      px      :     0.057188
      py      :     0.049340
      dz2     :     0.005289  d :     0.027916
      dxz     :     0.004952
      dyz     :     0.003859
      dx2y2   :     0.007490
      dxy     :     0.006326
  6 C s       :     2.574443  s :     2.574443
      pz      :     0.886876  p :     2.589903
      px      :     0.862665
      py      :     0.840362
      dz2     :     0.207102  d :     0.883207
      dxz     :     0.212990
      dyz     :     0.171166
      dx2y2   :     0.124010
      dxy     :     0.167938
      f0      :     0.053310  f :     0.363430
      f+1     :     0.093651
      f-1     :     0.074580
      f+2     :     0.039392
      f-2     :     0.035225
      f+3     :     0.026006
      f-3     :     0.041266
  7 H s       :     0.648091  s :     0.648091
      pz      :     0.037973  p :     0.145531
      px      :     0.056727
      py      :     0.050831
      dz2     :     0.003277  d :     0.027559
      dxz     :     0.005986
      dyz     :     0.002565
      dx2y2   :     0.008441
      dxy     :     0.007290
  8 H s       :     0.649700  s :     0.649700
      pz      :     0.038069  p :     0.136996
      px      :     0.038581
      py      :     0.060346
      dz2     :     0.004340  d :     0.024535
      dxz     :     0.001512
      dyz     :     0.006412
      dx2y2   :     0.005498
      dxy     :     0.006772
  9 C s       :     2.571733  s :     2.571733
      pz      :     0.761492  p :     2.519563
      px      :     0.886091
      py      :     0.871980
      dz2     :     0.298825  d :     1.063885
      dxz     :     0.243039
      dyz     :     0.195190
      dx2y2   :     0.103355
      dxy     :     0.223477
      f0      :     0.113120  f :     0.490509
      f+1     :     0.132286
      f-1     :     0.078786
      f+2     :     0.050885
      f-2     :     0.045760
      f+3     :     0.038408
      f-3     :     0.031263
 10 H s       :     0.664035  s :     0.664035
      pz      :     0.024546  p :     0.122355
      px      :     0.048416
      py      :     0.049393
      dz2     :     0.002724  d :     0.023109
      dxz     :     0.002794
      dyz     :     0.003092
      dx2y2   :     0.007285
      dxy     :     0.007214
 11 H s       :     0.662388  s :     0.662388
      pz      :     0.047586  p :     0.164264
      px      :     0.050228
      py      :     0.066450
      dz2     :     0.005925  d :     0.032061
      dxz     :     0.003515
      dyz     :     0.007554
      dx2y2   :     0.006698
      dxy     :     0.008369
 12 O s       :     3.082616  s :     3.082616
      pz      :     1.344659  p :     4.174049
      px      :     1.489381
      py      :     1.340009
      dz2     :     0.105078  d :     0.324791
      dxz     :     0.079313
      dyz     :     0.088119
      dx2y2   :     0.018988
      dxy     :     0.033293
      f0      :     0.019421  f :     0.073098
      f+1     :     0.017730
      f-1     :     0.020840
      f+2     :     0.003047
      f-2     :     0.007041
      f+3     :     0.004094
      f-3     :     0.000925
 13 H s       :     0.590690  s :     0.590690
      pz      :     0.086162  p :     0.390597
      px      :     0.127599
      py      :     0.176836
      dz2     :     0.010059  d :     0.110716
      dxz     :     0.005811
      dyz     :     0.027312
      dx2y2   :     0.034430
      dxy     :     0.033105
 14 O s       :     3.125253  s :     3.125253
      pz      :     1.414170  p :     4.180192
      px      :     1.371559
      py      :     1.394463
      dz2     :     0.079986  d :     0.298060
      dxz     :     0.061129
      dyz     :     0.062629
      dx2y2   :     0.042186
      dxy     :     0.052130
      f0      :     0.012270  f :     0.072452
      f+1     :     0.013511
      f-1     :     0.011378
      f+2     :     0.010434
      f-2     :     0.014236
      f+3     :     0.007746
      f-3     :     0.002875
 15 H s       :     0.564902  s :     0.564902
      pz      :     0.088202  p :     0.369530
      px      :     0.108200
      py      :     0.173128
      dz2     :     0.008602  d :     0.095672
      dxz     :     0.010241
      dyz     :     0.019992
      dx2y2   :     0.031789
      dxy     :     0.025048
 16 O s       :     3.188616  s :     3.188616
      pz      :     1.452763  p :     4.454980
      px      :     1.535967
      py      :     1.466249
      dz2     :     0.007440  d :     0.105144
      dxz     :     0.028832
      dyz     :     0.027109
      dx2y2   :     0.007493
      dxy     :     0.034270
      f0      :     0.002593  f :     0.018876
      f+1     :     0.002128
      f-1     :     0.001231
      f+2     :     0.001313
      f-2     :     0.007106
      f+3     :     0.002575
      f-3     :     0.001929
 17 H s       :     0.619840  s :     0.619840
      pz      :     0.121247  p :     0.419196
      px      :     0.148702
      py      :     0.149247
      dz2     :     0.019983  d :     0.097498
      dxz     :     0.017187
      dyz     :     0.016866
      dx2y2   :     0.022240
      dxy     :     0.021222
 18 H s       :     0.592517  s :     0.592517
      pz      :     0.181003  p :     0.509517
      px      :     0.175132
      py      :     0.153382
      dz2     :     0.025200  d :     0.101124
      dxz     :     0.023411
      dyz     :     0.018168
      dx2y2   :     0.016894
      dxy     :     0.017451
 19 O s       :     3.197444  s :     3.197444
      pz      :     1.631320  p :     4.436208
      px      :     1.376706
      py      :     1.428182
      dz2     :     0.014284  d :     0.111970
      dxz     :     0.008559
      dyz     :     0.023832
      dx2y2   :     0.041898
      dxy     :     0.023398
      f0      :     0.001976  f :     0.021290
      f+1     :     0.001577
      f-1     :     0.002985
      f+2     :     0.003168
      f-2     :     0.000693
      f+3     :     0.007103
      f-3     :     0.003788
 20 H s       :     0.601102  s :     0.601102
      pz      :     0.102458  p :     0.417488
      px      :     0.094465
      py      :     0.220564
      dz2     :     0.008707  d :     0.090892
      dxz     :     0.004342
      dyz     :     0.027769
      dx2y2   :     0.028288
      dxy     :     0.021786
 21 H s       :     0.614952  s :     0.614952
      pz      :     0.112466  p :     0.386584
      px      :     0.190022
      py      :     0.084096
      dz2     :     0.011193  d :     0.093881
      dxz     :     0.031363
      dyz     :     0.001868
      dx2y2   :     0.023018
      dxy     :     0.026438
 22 O s       :     3.179827  s :     3.179827
      pz      :     1.534335  p :     4.376735
      px      :     1.490312
      py      :     1.352088
      dz2     :     0.016472  d :     0.130866
      dxz     :     0.026768
      dyz     :     0.033321
      dx2y2   :     0.020347
      dxy     :     0.033957
      f0      :     0.002870  f :     0.023838
      f+1     :     0.002805
      f-1     :     0.001718
      f+2     :     0.004216
      f-2     :     0.005634
      f+3     :     0.001500
      f-3     :     0.005096
 23 H s       :     0.613698  s :     0.613698
      pz      :     0.127890  p :     0.403530
      px      :     0.100796
      py      :     0.174843
      dz2     :     0.018397  d :     0.099102
      dxz     :     0.006883
      dyz     :     0.028754
      dx2y2   :     0.018458
      dxy     :     0.026610
 24 H s       :     0.595928  s :     0.595928
      pz      :     0.107430  p :     0.376158
      px      :     0.155356
      py      :     0.113371
      dz2     :     0.011623  d :     0.093429
      dxz     :     0.020590
      dyz     :     0.012592
      dx2y2   :     0.028693
      dxy     :     0.019931
 25 O s       :     3.188642  s :     3.188642
      pz      :     1.591233  p :     4.442617
      px      :     1.294140
      py      :     1.557243
      dz2     :     0.026494  d :     0.115308
      dxz     :     0.014398
      dyz     :     0.018349
      dx2y2   :     0.019790
      dxy     :     0.036278
      f0      :     0.002018  f :     0.018749
      f+1     :     0.002158
      f-1     :     0.001480
      f+2     :     0.001233
      f-2     :     0.003398
      f+3     :     0.001975
      f-3     :     0.006488
 26 H s       :     0.613742  s :     0.613742
      pz      :     0.104892  p :     0.396432
      px      :     0.167559
      py      :     0.123980
      dz2     :     0.008600  d :     0.093234
      dxz     :     0.026877
      dyz     :     0.005777
      dx2y2   :     0.023116
      dxy     :     0.028864
 27 H s       :     0.609622  s :     0.609622
      pz      :     0.123706  p :     0.425529
      px      :     0.127737
      py      :     0.174086
      dz2     :     0.014313  d :     0.099101
      dxz     :     0.019447
      dyz     :     0.015794
      dx2y2   :     0.026108
      dxy     :     0.023440
 28 O s       :     3.160500  s :     3.160500
      pz      :     1.487025  p :     4.392110
      px      :     1.386718
      py      :     1.518367
      dz2     :     0.007301  d :     0.107360
      dxz     :     0.032660
      dyz     :     0.020319
      dx2y2   :     0.012351
      dxy     :     0.034729
      f0      :     0.003159  f :     0.019152
      f+1     :     0.001244
      f-1     :     0.000522
      f+2     :     0.001245
      f-2     :     0.006576
      f+3     :     0.002681
      f-3     :     0.003726
 29 H s       :     0.621767  s :     0.621767
      pz      :     0.149693  p :     0.448211
      px      :     0.126940
      py      :     0.171578
      dz2     :     0.026523  d :     0.113307
      dxz     :     0.015923
      dyz     :     0.023296
      dx2y2   :     0.025127
      dxy     :     0.022438
 30 H s       :     0.609714  s :     0.609714
      pz      :     0.119853  p :     0.404968
      px      :     0.147612
      py      :     0.137503
      dz2     :     0.017211  d :     0.095412
      dxz     :     0.018629
      dyz     :     0.014207
      dx2y2   :     0.022164
      dxy     :     0.023201
 31 O s       :     3.234461  s :     3.234461
      pz      :     1.508186  p :     4.526150
      px      :     1.403366
      py      :     1.614598
      dz2     :     0.011322  d :     0.060697
      dxz     :     0.009907
      dyz     :     0.016018
      dx2y2   :     0.015771
      dxy     :     0.007680
      f0      :     0.000903  f :     0.016663
      f+1     :     0.002091
      f-1     :     0.004524
      f+2     :     0.002268
      f-2     :     0.002061
      f+3     :     0.001351
      f-3     :     0.003466
 32 H s       :     0.608199  s :     0.608199
      pz      :     0.078937  p :     0.321246
      px      :     0.144101
      py      :     0.098207
      dz2     :     0.010730  d :     0.082071
      dxz     :     0.019985
      dyz     :     0.004263
      dx2y2   :     0.022386
      dxy     :     0.024708
 33 H s       :     0.642950  s :     0.642950
      pz      :     0.168223  p :     0.419466
      px      :     0.096939
      py      :     0.154304
      dz2     :     0.034500  d :     0.106726
      dxz     :     0.019143
      dyz     :     0.027494
      dx2y2   :     0.013927
      dxy     :     0.011661
 34 O s       :     3.188239  s :     3.188239
      pz      :     1.299928  p :     4.482145
      px      :     1.609573
      py      :     1.572645
      dz2     :     0.024378  d :     0.078773
      dxz     :     0.021366
      dyz     :     0.021841
      dx2y2   :     0.003330
      dxy     :     0.007858
      f0      :     0.002365  f :     0.016817
      f+1     :     0.005061
      f-1     :     0.002551
      f+2     :     0.001132
      f-2     :     0.004310
      f+3     :     0.000996
      f-3     :     0.000402
 35 H s       :     0.624115  s :     0.624115
      pz      :     0.162045  p :     0.474907
      px      :     0.142959
      py      :     0.169903
      dz2     :     0.027003  d :     0.110376
      dxz     :     0.020305
      dyz     :     0.022213
      dx2y2   :     0.021966
      dxy     :     0.018890
 36 H s       :     0.618984  s :     0.618984
      pz      :     0.136947  p :     0.356649
      px      :     0.120359
      py      :     0.099344
      dz2     :     0.026624  d :     0.092322
      dxz     :     0.029064
      dyz     :     0.026518
      dx2y2   :     0.005712
      dxy     :     0.004405
 37 O s       :     3.179549  s :     3.179549
      pz      :     1.589538  p :     4.466115
      px      :     1.475073
      py      :     1.401505
      dz2     :     0.007003  d :     0.071680
      dxz     :     0.017647
      dyz     :     0.004603
      dx2y2   :     0.031459
      dxy     :     0.010968
      f0      :     0.001266  f :     0.015984
      f+1     :     0.001011
      f-1     :     0.002102
      f+2     :     0.003681
      f-2     :     0.000393
      f+3     :     0.003052
      f-3     :     0.004478
 38 H s       :     0.605135  s :     0.605135
      pz      :     0.092747  p :     0.336208
      px      :     0.079490
      py      :     0.163971
      dz2     :     0.008794  d :     0.087611
      dxz     :     0.001931
      dyz     :     0.027157
      dx2y2   :     0.026376
      dxy     :     0.023353
 39 H s       :     0.655097  s :     0.655097
      pz      :     0.160641  p :     0.475885
      px      :     0.205873
      py      :     0.109370
      dz2     :     0.027025  d :     0.119111
      dxz     :     0.031031
      dyz     :     0.009285
      dx2y2   :     0.025203
      dxy     :     0.026568
 40 O s       :     3.181792  s :     3.181792
      pz      :     1.365486  p :     4.453610
      px      :     1.545572
      py      :     1.542552
      dz2     :     0.013138  d :     0.085783
      dxz     :     0.022543
      dyz     :     0.027265
      dx2y2   :     0.005081
      dxy     :     0.017756
      f0      :     0.002192  f :     0.015982
      f+1     :     0.001332
      f-1     :     0.003715
      f+2     :     0.001810
      f-2     :     0.004567
      f+3     :     0.001585
      f-3     :     0.000781
 41 H s       :     0.617255  s :     0.617255
      pz      :     0.151276  p :     0.378861
      px      :     0.111885
      py      :     0.115700
      dz2     :     0.028661  d :     0.095025
      dxz     :     0.023103
      dyz     :     0.025347
      dx2y2   :     0.008005
      dxy     :     0.009909
 42 H s       :     0.642152  s :     0.642152
      pz      :     0.115455  p :     0.404269
      px      :     0.132998
      py      :     0.155816
      dz2     :     0.024477  d :     0.108250
      dxz     :     0.016199
      dyz     :     0.022958
      dx2y2   :     0.023511
      dxy     :     0.021106
 43 O s       :     3.209654  s :     3.209654
      pz      :     1.313189  p :     4.437540
      px      :     1.582252
      py      :     1.542098
      dz2     :     0.016346  d :     0.094289
      dxz     :     0.028873
      dyz     :     0.023761
      dx2y2   :     0.008009
      dxy     :     0.017299
      f0      :     0.001348  f :     0.019027
      f+1     :     0.004625
      f-1     :     0.003606
      f+2     :     0.001938
      f-2     :     0.005274
      f+3     :     0.001797
      f-3     :     0.000440
 44 H s       :     0.583192  s :     0.583192
      pz      :     0.184724  p :     0.454411
      px      :     0.156961
      py      :     0.112727
      dz2     :     0.023099  d :     0.091330
      dxz     :     0.024344
      dyz     :     0.021849
      dx2y2   :     0.011772
      dxy     :     0.010265
 45 H s       :     0.638854  s :     0.638854
      pz      :     0.120155  p :     0.393232
      px      :     0.126846
      py      :     0.146231
      dz2     :     0.026388  d :     0.104323
      dxz     :     0.022471
      dyz     :     0.023965
      dx2y2   :     0.016784
      dxy     :     0.014715
 46 O s       :     3.198246  s :     3.198246
      pz      :     1.479021  p :     4.451185
      px      :     1.505318
      py      :     1.466846
      dz2     :     0.009021  d :     0.083977
      dxz     :     0.023623
      dyz     :     0.023863
      dx2y2   :     0.002279
      dxy     :     0.025192
      f0      :     0.002672  f :     0.018477
      f+1     :     0.001306
      f-1     :     0.001518
      f+2     :     0.001559
      f-2     :     0.006689
      f+3     :     0.001454
      f-3     :     0.003279
 47 H s       :     0.608365  s :     0.608365
      pz      :     0.155040  p :     0.407217
      px      :     0.126415
      py      :     0.125762
      dz2     :     0.026226  d :     0.099715
      dxz     :     0.020951
      dyz     :     0.017900
      dx2y2   :     0.016113
      dxy     :     0.018526
 48 H s       :     0.622859  s :     0.622859
      pz      :     0.111843  p :     0.382804
      px      :     0.155166
      py      :     0.115796
      dz2     :     0.018955  d :     0.101019
      dxz     :     0.021542
      dyz     :     0.012772
      dx2y2   :     0.025296
      dxy     :     0.022454
 49 O s       :     3.197325  s :     3.197325
      pz      :     1.616031  p :     4.495640
      px      :     1.368880
      py      :     1.510729
      dz2     :     0.009070  d :     0.071241
      dxz     :     0.014719
      dyz     :     0.002964
      dx2y2   :     0.016845
      dxy     :     0.027643
      f0      :     0.001025  f :     0.017655
      f+1     :     0.001401
      f-1     :     0.001955
      f+2     :     0.002627
      f-2     :     0.002558
      f+3     :     0.005739
      f-3     :     0.002350
 50 H s       :     0.602371  s :     0.602371
      pz      :     0.105445  p :     0.423298
      px      :     0.108895
      py      :     0.208958
      dz2     :     0.008045  d :     0.093974
      dxz     :     0.010243
      dyz     :     0.021987
      dx2y2   :     0.031438
      dxy     :     0.022261
 51 H s       :     0.645777  s :     0.645777
      pz      :     0.153138  p :     0.444173
      px      :     0.160600
      py      :     0.130435
      dz2     :     0.024273  d :     0.112742
      dxz     :     0.028004
      dyz     :     0.010519
      dx2y2   :     0.020749
      dxy     :     0.029197
 52 O s       :     3.172803  s :     3.172803
      pz      :     1.429923  p :     4.453133
      px      :     1.517214
      py      :     1.505996
      dz2     :     0.004772  d :     0.085630
      dxz     :     0.025601
      dyz     :     0.024458
      dx2y2   :     0.026770
      dxy     :     0.004030
      f0      :     0.002272  f :     0.015709
      f+1     :     0.001300
      f-1     :     0.001862
      f+2     :     0.005930
      f-2     :     0.001229
      f+3     :     0.002078
      f-3     :     0.001038
 53 H s       :     0.607950  s :     0.607950
      pz      :     0.120132  p :     0.350093
      px      :     0.087972
      py      :     0.141989
      dz2     :     0.023342  d :     0.091308
      dxz     :     0.014405
      dyz     :     0.023384
      dx2y2   :     0.015675
      dxy     :     0.014502
 54 H s       :     0.625285  s :     0.625285
      pz      :     0.136617  p :     0.438550
      px      :     0.198918
      py      :     0.103016
      dz2     :     0.025047  d :     0.105892
      dxz     :     0.025887
      dyz     :     0.013372
      dx2y2   :     0.020371
      dxy     :     0.021214
 55 O s       :     3.192119  s :     3.192119
      pz      :     1.581554  p :     4.511402
      px      :     1.666975
      py      :     1.262873
      dz2     :     0.008324  d :     0.071419
      dxz     :     0.003977
      dyz     :     0.030992
      dx2y2   :     0.018148
      dxy     :     0.009976
      f0      :     0.002197  f :     0.015264
      f+1     :     0.000220
      f-1     :     0.001947
      f+2     :     0.004717
      f-2     :     0.002597
      f+3     :     0.002227
      f-3     :     0.001359
 56 H s       :     0.642875  s :     0.642875
      pz      :     0.162380  p :     0.457879
      px      :     0.151120
      py      :     0.144379
      dz2     :     0.024624  d :     0.116141
      dxz     :     0.015994
      dyz     :     0.027779
      dx2y2   :     0.021694
      dxy     :     0.026050
 57 H s       :     0.619708  s :     0.619708
      pz      :     0.106223  p :     0.330076
      px      :     0.100021
      py      :     0.123831
      dz2     :     0.011321  d :     0.085148
      dxz     :     0.004963
      dyz     :     0.026584
      dx2y2   :     0.018004
      dxy     :     0.024276
 58 O s       :     3.198931  s :     3.198931
      pz      :     1.593656  p :     4.463347
      px      :     1.483272
      py      :     1.386419
      dz2     :     0.007460  d :     0.088976
      dxz     :     0.021060
      dyz     :     0.012053
      dx2y2   :     0.036270
      dxy     :     0.012134
      f0      :     0.001576  f :     0.017159
      f+1     :     0.000990
      f-1     :     0.001328
      f+2     :     0.005449
      f-2     :     0.001676
      f+3     :     0.002238
      f-3     :     0.003902
 59 H s       :     0.616905  s :     0.616905
      pz      :     0.149965  p :     0.422130
      px      :     0.184319
      py      :     0.087846
      dz2     :     0.021744  d :     0.101032
      dxz     :     0.027117
      dyz     :     0.009574
      dx2y2   :     0.022077
      dxy     :     0.020521
 60 H s       :     0.618027  s :     0.618027
      pz      :     0.109885  p :     0.368356
      px      :     0.091324
      py      :     0.167146
      dz2     :     0.009349  d :     0.097182
      dxz     :     0.002945
      dyz     :     0.031036
      dx2y2   :     0.027111
      dxy     :     0.026742
 61 O s       :     3.175152  s :     3.175152
      pz      :     1.381362  p :     4.376864
      px      :     1.613594
      py      :     1.381908
      dz2     :     0.029021  d :     0.105070
      dxz     :     0.016504
      dyz     :     0.022809
      dx2y2   :     0.013338
      dxy     :     0.023399
      f0      :     0.005626  f :     0.026400
      f+1     :     0.003420
      f-1     :     0.005871
      f+2     :     0.000983
      f-2     :     0.004972
      f+3     :     0.004235
      f-3     :     0.001294
 62 H s       :     0.603566  s :     0.603566
      pz      :     0.159017  p :     0.351142
      px      :     0.109904
      py      :     0.082220
      dz2     :     0.033323  d :     0.093710
      dxz     :     0.029498
      dyz     :     0.023779
      dx2y2   :     0.003913
      dxy     :     0.003197
 63 H s       :     0.616214  s :     0.616214
      pz      :     0.096926  p :     0.390797
      px      :     0.130960
      py      :     0.162910
      dz2     :     0.009036  d :     0.105364
      dxz     :     0.004596
      dyz     :     0.028334
      dx2y2   :     0.031193
      dxy     :     0.032204
 64 O s       :     3.225487  s :     3.225487
      pz      :     1.608234  p :     4.485995
      px      :     1.359132
      py      :     1.518629
      dz2     :     0.005145  d :     0.085157
      dxz     :     0.026372
      dyz     :     0.008823
      dx2y2   :     0.018084
      dxy     :     0.026733
      f0      :     0.001801  f :     0.016398
      f+1     :     0.000470
      f-1     :     0.000937
      f+2     :     0.003996
      f-2     :     0.003483
      f+3     :     0.004855
      f-3     :     0.000856
 65 H s       :     0.625016  s :     0.625016
      pz      :     0.145015  p :     0.439451
      px      :     0.187828
      py      :     0.106609
      dz2     :     0.018259  d :     0.102029
      dxz     :     0.030541
      dyz     :     0.006274
      dx2y2   :     0.019739
      dxy     :     0.027215
 66 H s       :     0.600103  s :     0.600103
      pz      :     0.102489  p :     0.339859
      px      :     0.089167
      py      :     0.148203
      dz2     :     0.009536  d :     0.086594
      dxz     :     0.011315
      dyz     :     0.019256
      dx2y2   :     0.026488
      dxy     :     0.019999
 67 O s       :     3.204115  s :     3.204115
      pz      :     1.458655  p :     4.517169
      px      :     1.604513
      py      :     1.454001
      dz2     :     0.019854  d :     0.063608
      dxz     :     0.013124
      dyz     :     0.006680
      dx2y2   :     0.015176
      dxy     :     0.008774
      f0      :     0.002070  f :     0.015694
      f+1     :     0.004011
      f-1     :     0.002950
      f+2     :     0.002416
      f-2     :     0.000069
      f+3     :     0.002086
      f-3     :     0.002092
 68 H s       :     0.630366  s :     0.630366
      pz      :     0.166816  p :     0.381741
      px      :     0.125265
      py      :     0.089659
      dz2     :     0.035481  d :     0.101307
      dxz     :     0.028995
      dyz     :     0.022849
      dx2y2   :     0.007331
      dxy     :     0.006651
 69 H s       :     0.619009  s :     0.619009
      pz      :     0.090537  p :     0.401698
      px      :     0.110050
      py      :     0.201111
      dz2     :     0.010702  d :     0.094967
      dxz     :     0.003496
      dyz     :     0.024250
      dx2y2   :     0.027613
      dxy     :     0.028906
 70 O s       :     3.243948  s :     3.243948
      pz      :     1.525757  p :     4.534762
      px      :     1.663332
      py      :     1.345673
      dz2     :     0.008199  d :     0.061257
      dxz     :     0.007554
      dyz     :     0.027159
      dx2y2   :     0.014293
      dxy     :     0.004052
      f0      :     0.002467  f :     0.017503
      f+1     :     0.001635
      f-1     :     0.004839
      f+2     :     0.004004
      f-2     :     0.002185
      f+3     :     0.000513
      f-3     :     0.001860
 71 H s       :     0.605545  s :     0.605545
      pz      :     0.111594  p :     0.350665
      px      :     0.101388
      py      :     0.137683
      dz2     :     0.011523  d :     0.090407
      dxz     :     0.006034
      dyz     :     0.028542
      dx2y2   :     0.019510
      dxy     :     0.024799
 72 H s       :     0.621612  s :     0.621612
      pz      :     0.165001  p :     0.392815
      px      :     0.120682
      py      :     0.107131
      dz2     :     0.029718  d :     0.096319
      dxz     :     0.023101
      dyz     :     0.020862
      dx2y2   :     0.012228
      dxy     :     0.010410
 73 O s       :     3.199543  s :     3.199543
      pz      :     1.552044  p :     4.460189
      px      :     1.493850
      py      :     1.414295
      dz2     :     0.005986  d :     0.069266
      dxz     :     0.011966
      dyz     :     0.023447
      dx2y2   :     0.008532
      dxy     :     0.019335
      f0      :     0.002315  f :     0.016826
      f+1     :     0.001257
      f-1     :     0.002770
      f+2     :     0.002491
      f-2     :     0.004914
      f+3     :     0.000515
      f-3     :     0.002564
 74 H s       :     0.630088  s :     0.630088
      pz      :     0.133816  p :     0.390004
      px      :     0.143283
      py      :     0.112904
      dz2     :     0.016441  d :     0.103529
      dxz     :     0.021551
      dyz     :     0.017533
      dx2y2   :     0.029194
      dxy     :     0.018809
 75 H s       :     0.613465  s :     0.613465
      pz      :     0.143496  p :     0.368177
      px      :     0.097081
      py      :     0.127600
      dz2     :     0.022783  d :     0.097773
      dxz     :     0.014721
      dyz     :     0.025391
      dx2y2   :     0.018513
      dxy     :     0.016366
 76 O s       :     3.188585  s :     3.188585
      pz      :     1.357158  p :     4.403669
      px      :     1.551880
      py      :     1.494631
      dz2     :     0.017732  d :     0.100422
      dxz     :     0.021381
      dyz     :     0.030834
      dx2y2   :     0.010145
      dxy     :     0.020331
      f0      :     0.003403  f :     0.021427
      f+1     :     0.000405
      f-1     :     0.006344
      f+2     :     0.003152
      f-2     :     0.004795
      f+3     :     0.002236
      f-3     :     0.001092
 77 H s       :     0.606020  s :     0.606020
      pz      :     0.155529  p :     0.391278
      px      :     0.104242
      py      :     0.131508
      dz2     :     0.027360  d :     0.099837
      dxz     :     0.024379
      dyz     :     0.029486
      dx2y2   :     0.009305
      dxy     :     0.009308
 78 H s       :     0.618448  s :     0.618448
      pz      :     0.102829  p :     0.381574
      px      :     0.133864
      py      :     0.144881
      dz2     :     0.021453  d :     0.103073
      dxz     :     0.014940
      dyz     :     0.019338
      dx2y2   :     0.025564
      dxy     :     0.021778
 79 O s       :     3.189823  s :     3.189823
      pz      :     1.433649  p :     4.416351
      px      :     1.470813
      py      :     1.511890
      dz2     :     0.028886  d :     0.082799
      dxz     :     0.005289
      dyz     :     0.025112
      dx2y2   :     0.006846
      dxy     :     0.016666
      f0      :     0.002968  f :     0.021042
      f+1     :     0.002925
      f-1     :     0.007550
      f+2     :     0.001892
      f-2     :     0.001473
      f+3     :     0.000733
      f-3     :     0.003501
 80 H s       :     0.612882  s :     0.612882
      pz      :     0.158063  p :     0.350914
      px      :     0.085826
      py      :     0.107025
      dz2     :     0.032572  d :     0.094337
      dxz     :     0.020566
      dyz     :     0.025723
      dx2y2   :     0.008051
      dxy     :     0.007425
 81 H s       :     0.634970  s :     0.634970
      pz      :     0.105050  p :     0.394599
      px      :     0.165735
      py      :     0.123814
      dz2     :     0.008594  d :     0.105865
      dxz     :     0.025520
      dyz     :     0.010110
      dx2y2   :     0.035090
      dxy     :     0.026550
 82 O s       :     3.162820  s :     3.162820
      pz      :     1.318414  p :     4.415364
      px      :     1.607443
      py      :     1.489507
      dz2     :     0.014745  d :     0.070886
      dxz     :     0.012944
      dyz     :     0.025761
      dx2y2   :     0.014674
      dxy     :     0.002762
      f0      :     0.002403  f :     0.018114
      f+1     :     0.003587
      f-1     :     0.003084
      f+2     :     0.003381
      f-2     :     0.003523
      f+3     :     0.000727
      f-3     :     0.001409
 83 H s       :     0.650573  s :     0.650573
      pz      :     0.118607  p :     0.431471
      px      :     0.138294
      py      :     0.174570
      dz2     :     0.027396  d :     0.116550
      dxz     :     0.017633
      dyz     :     0.023752
      dx2y2   :     0.023058
      dxy     :     0.024711
 84 H s       :     0.608480  s :     0.608480
      pz      :     0.137090  p :     0.373594
      px      :     0.129320
      py      :     0.107184
      dz2     :     0.027691  d :     0.100058
      dxz     :     0.027880
      dyz     :     0.027728
      dx2y2   :     0.009081
      dxy     :     0.007677
 85 O s       :     3.178309  s :     3.178309
      pz      :     1.487069  p :     4.430896
      px      :     1.458142
      py      :     1.485685
      dz2     :     0.006462  d :     0.090597
      dxz     :     0.017932
      dyz     :     0.024188
      dx2y2   :     0.008997
      dxy     :     0.033020
      f0      :     0.002396  f :     0.020169
      f+1     :     0.001278
      f-1     :     0.001845
      f+2     :     0.001832
      f-2     :     0.006439
      f+3     :     0.003798
      f-3     :     0.002582
 86 H s       :     0.616642  s :     0.616642
      pz      :     0.108274  p :     0.361430
      px      :     0.127233
      py      :     0.125924
      dz2     :     0.019696  d :     0.096681
      dxz     :     0.017182
      dyz     :     0.016289
      dx2y2   :     0.021539
      dxy     :     0.021974
 87 H s       :     0.624910  s :     0.624910
      pz      :     0.153864  p :     0.476671
      px      :     0.138144
      py      :     0.184663
      dz2     :     0.025954  d :     0.108552
      dxz     :     0.014872
      dyz     :     0.024287
      dx2y2   :     0.022710
      dxy     :     0.020729
 88 O s       :     3.196555  s :     3.196555
      pz      :     1.470947  p :     4.443519
      px      :     1.597893
      py      :     1.374679
      dz2     :     0.028627  d :     0.084301
      dxz     :     0.015417
      dyz     :     0.007595
      dx2y2   :     0.025533
      dxy     :     0.007129
      f0      :     0.002333  f :     0.017516
      f+1     :     0.003969
      f-1     :     0.004169
      f+2     :     0.001339
      f-2     :     0.000774
      f+3     :     0.002096
      f-3     :     0.002836
 89 H s       :     0.611826  s :     0.611826
      pz      :     0.168419  p :     0.371426
      px      :     0.119642
      py      :     0.083365
      dz2     :     0.034369  d :     0.097956
      dxz     :     0.027447
      dyz     :     0.021116
      dx2y2   :     0.008551
      dxy     :     0.006474
 90 H s       :     0.616577  s :     0.616577
      pz      :     0.092353  p :     0.366355
      px      :     0.109062
      py      :     0.164940
      dz2     :     0.007941  d :     0.096783
      dxz     :     0.003201
      dyz     :     0.027630
      dx2y2   :     0.028340
      dxy     :     0.029671
 91 O s       :     3.194009  s :     3.194009
      pz      :     1.320536  p :     4.544971
      px      :     1.651481
      py      :     1.572954
      dz2     :     0.020064  d :     0.083422
      dxz     :     0.008089
      dyz     :     0.043612
      dx2y2   :     0.006372
      dxy     :     0.005285
      f0      :     0.000840  f :     0.016120
      f+1     :     0.001986
      f-1     :     0.006400
      f+2     :     0.003295
      f-2     :     0.002204
      f+3     :     0.000779
      f-3     :     0.000617
 92 H s       :     0.616536  s :     0.616536
      pz      :     0.166142  p :     0.470907
      px      :     0.115125
      py      :     0.189640
      dz2     :     0.025942  d :     0.100445
      dxz     :     0.020899
      dyz     :     0.026571
      dx2y2   :     0.012163
      dxy     :     0.014870
 93 H s       :     0.610004  s :     0.610004
      pz      :     0.191792  p :     0.454274
      px      :     0.122002
      py      :     0.140479
      dz2     :     0.026795  d :     0.097908
      dxz     :     0.023560
      dyz     :     0.026636
      dx2y2   :     0.010242
      dxy     :     0.010674
 94 Q 
 95 Q 
 96 Q 
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 


                      *****************************
                      * 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      6.1381     6.0000    -0.1381     3.6291     3.6291    -0.0000
  1 H      0.8251     1.0000     0.1749     0.9720     0.9720    -0.0000
  2 H      0.7600     1.0000     0.2400     0.9173     0.9173    -0.0000
  3 C      6.2608     6.0000    -0.2608     3.5242     3.5242    -0.0000
  4 H      0.8493     1.0000     0.1507     0.9985     0.9985    -0.0000
  5 H      0.8086     1.0000     0.1914     0.9742     0.9742     0.0000
  6 C      6.3496     6.0000    -0.3496     3.8035     3.8035    -0.0000
  7 H      0.8466     1.0000     0.1534     0.9463     0.9463     0.0000
  8 H      0.8538     1.0000     0.1462     0.9507     0.9507    -0.0000
  9 C      6.1062     6.0000    -0.1062     3.5196     3.5196    -0.0000
 10 H      0.8209     1.0000     0.1791     0.9553     0.9553    -0.0000
 11 H      0.7518     1.0000     0.2482     0.9104     0.9104    -0.0000
 12 O      8.4201     8.0000    -0.4201     1.8610     1.8610    -0.0000
 13 H      0.8906     1.0000     0.1094     1.0843     1.0843     0.0000
 14 O      8.5955     8.0000    -0.5955     1.8025     1.8025    -0.0000
 15 H      0.7744     1.0000     0.2256     0.9889     0.9889     0.0000
 16 O      8.6278     8.0000    -0.6278     2.0177     2.0177    -0.0000
 17 H      0.7146     1.0000     0.2854     0.9439     0.9439    -0.0000
 18 H      0.6997     1.0000     0.3003     0.9387     0.9387    -0.0000
 19 O      8.5913     8.0000    -0.5913     2.0021     2.0021     0.0000
 20 H      0.7044     1.0000     0.2956     0.9678     0.9678    -0.0000
 21 H      0.7112     1.0000     0.2888     0.9498     0.9498     0.0000
 22 O      8.4987     8.0000    -0.4987     2.0611     2.0611     0.0000
 23 H      0.7408     1.0000     0.2592     0.9693     0.9693     0.0000
 24 H      0.7121     1.0000     0.2879     0.9524     0.9524    -0.0000
 25 O      8.5805     8.0000    -0.5805     2.0656     2.0656     0.0000
 26 H      0.7455     1.0000     0.2545     0.9637     0.9637    -0.0000
 27 H      0.7074     1.0000     0.2926     0.9567     0.9567     0.0000
 28 O      8.4990     8.0000    -0.4990     2.0117     2.0117     0.0000
 29 H      0.7844     1.0000     0.2156     0.9919     0.9919     0.0000
 30 H      0.7362     1.0000     0.2638     0.9825     0.9825     0.0000
 31 O      8.5586     8.0000    -0.5586     1.8608     1.8608    -0.0000
 32 H      0.6897     1.0000     0.3103     0.9370     0.9370    -0.0000
 33 H      0.7474     1.0000     0.2526     0.9934     0.9934    -0.0000
 34 O      8.6380     8.0000    -0.6380     1.8348     1.8348    -0.0000
 35 H      0.7106     1.0000     0.2894     0.9265     0.9265     0.0000
 36 H      0.6737     1.0000     0.3263     0.9336     0.9336    -0.0000
 37 O      8.5241     8.0000    -0.5241     1.9401     1.9401     0.0000
 38 H      0.6842     1.0000     0.3158     0.9405     0.9405    -0.0000
 39 H      0.7934     1.0000     0.2066     1.0192     1.0192    -0.0000
 40 O      8.5775     8.0000    -0.5775     1.8932     1.8932    -0.0000
 41 H      0.7000     1.0000     0.3000     0.9522     0.9522    -0.0000
 42 H      0.7286     1.0000     0.2714     0.9528     0.9528     0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0188 B(  0-C ,  2-H ) :   0.9371 B(  0-C ,  3-C ) :   0.7572 
B(  0-C , 14-O ) :   0.7288 B(  3-C ,  4-H ) :   1.0339 B(  3-C ,  5-H ) :   0.9900 
B(  3-C ,  6-C ) :   0.7804 B(  6-C ,  7-H ) :   0.9873 B(  6-C ,  8-H ) :   1.0271 
B(  6-C ,  9-C ) :   0.7843 B(  9-C , 10-H ) :   0.9858 B(  9-C , 11-H ) :   0.9542 
B(  9-C , 12-O ) :   0.7442 B( 12-O , 13-H ) :   0.9739 B( 14-O , 15-H ) :   0.9535 
B( 16-O , 17-H ) :   0.9340 B( 16-O , 18-H ) :   0.9248 B( 19-O , 20-H ) :   0.8880 
B( 19-O , 21-H ) :   0.9193 B( 22-O , 23-H ) :   0.9588 B( 22-O , 24-H ) :   0.8992 
B( 25-O , 26-H ) :   0.9725 B( 25-O , 27-H ) :   0.9174 B( 28-O , 29-H ) :   0.9587 
B( 28-O , 30-H ) :   0.9131 B( 31-O , 32-H ) :   0.9243 B( 31-O , 33-H ) :   0.9328 
B( 34-O , 35-H ) :   0.8979 B( 34-O , 36-H ) :   0.9257 B( 37-O , 38-H ) :   0.9279 
B( 37-O , 39-H ) :   0.9759 B( 40-O , 41-H ) :   0.8885 B( 40-O , 42-H ) :   0.9454 
B( 43-O , 44-H ) :   0.8030 B( 43-O , 45-H ) :   0.9545 B( 46-O , 47-H ) :   0.9218 
B( 46-O , 48-H ) :   0.9122 B( 49-O , 50-H ) :   0.8634 B( 49-O , 51-H ) :   0.9574 
B( 52-O , 53-H ) :   0.9233 B( 52-O , 54-H ) :   0.9406 B( 55-O , 56-H ) :   0.9479 
B( 55-O , 57-H ) :   0.9142 B( 58-O , 59-H ) :   0.9198 B( 58-O , 60-H ) :   0.9286 
B( 61-O , 62-H ) :   0.9151 B( 61-O , 63-H ) :   0.9425 B( 64-O , 65-H ) :   0.9238 
B( 64-O , 66-H ) :   0.8525 B( 67-O , 68-H ) :   0.9408 B( 67-O , 69-H ) :   0.9327 
B( 70-O , 71-H ) :   0.9167 B( 70-O , 72-H ) :   0.9337 B( 73-O , 74-H ) :   0.9464 
B( 73-O , 75-H ) :   0.9144 B( 76-O , 77-H ) :   0.9371 B( 76-O , 78-H ) :   0.9762 
B( 79-O , 80-H ) :   0.9380 B( 79-O , 81-H ) :   0.9567 B( 82-O , 83-H ) :   1.0020 
B( 82-O , 84-H ) :   0.9324 B( 85-O , 86-H ) :   0.9411 B( 85-O , 87-H ) :   0.8175 
B( 88-O , 89-H ) :   0.9220 B( 88-O , 90-H ) :   0.9276 B( 91-O , 92-H ) :   0.8308 
B( 91-O , 93-H ) :   0.9186 

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

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

Total SCF time: 0 days 0 hours 7 min 56 sec 

Total time                  ....     476.156 sec
Sum of individual times     ....     461.727 sec  ( 97.0%)

Fock matrix formation       ....     407.653 sec  ( 85.6%)
  Split-RI-J                ....      34.827 sec  (  8.5% of F)
  Chain of spheres X        ....     341.031 sec  ( 83.7% of F)
  XC integration            ....      25.381 sec  (  6.2% of F)
    Basis function eval.    ....       4.872 sec  ( 19.2% of XC)
    Density eval.           ....       9.908 sec  ( 39.0% of XC)
    XC-Functional eval.     ....       0.266 sec  (  1.0% of XC)
    XC-Potential eval.      ....       6.406 sec  ( 25.2% of XC)
Diagonalization             ....       8.751 sec  (  1.8%)
Density matrix formation    ....       1.538 sec  (  0.3%)
Population analysis         ....       2.686 sec  (  0.6%)
Initial guess               ....       4.398 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       9.289 sec  (  2.0%)
SOSCF solution              ....       8.882 sec  (  1.9%)
Grid generation             ....      18.530 sec  (  3.9%)

Maximum memory used throughout the entire SCF-calculation: 876.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2462.310337804687
-------------------------   --------------------



           ************************************************************
           *        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                  ...  607
Basis set dimensions             ... 2340
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 ( 21.3 sec)
RI-J gradient            (SHARK) ... done (  8.2 sec)
COSX-gradient                    ... done ( 90.1 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1539 FIXED CARTESIAN COORDINATES
   1   C   :    0.005916075    0.030094984    0.002886775
   2   H   :    0.003000148   -0.010496305    0.007604469
   3   H   :    0.002120551   -0.001689935   -0.017983967
   4   C   :   -0.032674805   -0.058066042   -0.018269108
   5   H   :    0.011635295    0.013578658   -0.000512807
   6   H   :   -0.000956269    0.002532285   -0.000083768
   7   C   :    0.006068695   -0.025497827    0.024570068
   8   H   :    0.013365563    0.008330993    0.011338001
   9   H   :    0.002894091    0.014498320   -0.019494833
  10   C   :   -0.002695238   -0.002904776    0.017848496
  11   H   :   -0.027463192    0.010938964   -0.001789214
  12   H   :    0.013242216    0.019163937   -0.016336272
  13   O   :    0.016448244   -0.048142765    0.013475273
  14   H   :   -0.015102494    0.041013176   -0.009335607
  15   O   :    0.008078066    0.013820470    0.006986700
  16   H   :   -0.006754659   -0.007482923   -0.007725498
  17   O   :   -0.005078526    0.007503237    0.001808460
  18   H   :    0.006849534   -0.003669942    0.003452839
  19   H   :   -0.004892459    0.004655183    0.010218977
  20   O   :    0.005050895   -0.017870747    0.002004541
  21   H   :    0.002235626    0.017449430    0.005306213
  22   H   :   -0.007453586    0.001262164   -0.002144746
  23   O   :    0.017555962   -0.004029006    0.013395305
  24   H   :   -0.004158818    0.011525649    0.003744200
  25   H   :   -0.012693879   -0.001599387   -0.015509458
  26   O   :    0.013677311   -0.010819004   -0.005387339
  27   H   :   -0.011499806    0.000271907    0.001417904
  28   H   :    0.003107474    0.007785914   -0.005656999
  29   O   :   -0.026143487   -0.033343149   -0.038637739
  30   H   :    0.027546755    0.036481734    0.035825013
  31   H   :    0.004931090    0.002006120    0.001832784
  32   O   :    0.055234815   -0.005247964   -0.030871535
  33   H   :   -0.042126573   -0.015018091    0.004477234
  34   H   :   -0.011466848    0.013973137    0.021088354
  35   O   :    0.002136340    0.036402688    0.039938266
  36   H   :    0.013475876   -0.025348294   -0.018873129
  37   H   :   -0.003989384   -0.002650524   -0.010726650
  38   O   :    0.070271232   -0.025634769   -0.052891608
  39   H   :   -0.000095348    0.023185256    0.006515540
  40   H   :   -0.063394861    0.000279631    0.044786218
  41   O   :    0.021377795    0.031228438    0.015251930
  42   H   :   -0.006236094   -0.002882559   -0.016565159
  43   H   :   -0.019628829   -0.031577616   -0.007845351
  44   O   :    0.007488648    0.005967819    0.019732809
  45   H   :   -0.011062140   -0.002137356   -0.011021218
  46   H   :   -0.001051305   -0.011460125   -0.013154322
  47   O   :    0.000357539    0.006532874    0.008304551
  48   H   :   -0.006508602   -0.003027387   -0.007241829
  49   H   :    0.011009364   -0.015394799    0.010776355
  50   O   :   -0.035165211    0.002772700    0.029849052
  51   H   :   -0.004655185   -0.008129656    0.001588224
  52   H   :    0.040824309    0.008573255   -0.024621344
  53   O   :   -0.033489961    0.010458521    0.028361426
  54   H   :    0.002825307   -0.009727754   -0.010460086
  55   H   :    0.023075379    0.010475382   -0.007148987
  56   O   :   -0.032259001    0.094055514    0.036008876
  57   H   :    0.025171094   -0.037527559   -0.036445134
  58   H   :    0.003283369   -0.044023313    0.009012272
  59   O   :   -0.008448211    0.000802069   -0.000697697
  60   H   :    0.005335559    0.002399278   -0.001065393
  61   H   :   -0.004953746   -0.002428456    0.004388738
  62   O   :    0.008911152    0.000756919   -0.046000185
  63   H   :   -0.010673134    0.009072764    0.009214558
  64   H   :    0.008139416   -0.028926491    0.016065598
  65   O   :   -0.036589495   -0.020244340   -0.002248069
  66   H   :    0.005877050   -0.000425333   -0.011367771
  67   H   :    0.011435698    0.012335981    0.004416632
  68   O   :   -0.004835834   -0.002351377   -0.016442206
  69   H   :    0.006380611   -0.000189160    0.007149197
  70   H   :    0.003493638   -0.006125553    0.005441424
  71   O   :   -0.004841254   -0.019927257   -0.024440896
  72   H   :   -0.000440582    0.006935563    0.015931228
  73   H   :    0.002226587    0.007109540    0.015212350
  74   O   :   -0.006594150    0.012238740   -0.008498297
  75   H   :    0.017032626   -0.013109714    0.011058688
  76   H   :   -0.006661718    0.006300489    0.000584782
  77   O   :    0.001900777    0.011092490   -0.005671350
  78   H   :   -0.009195431   -0.011293850   -0.014326555
  79   H   :    0.010251847    0.000206841    0.024102381
  80   O   :   -0.017387457    0.010259325   -0.014184561
  81   H   :   -0.005817691   -0.007342062    0.009822901
  82   H   :    0.020289617   -0.011031348   -0.002880457
  83   O   :   -0.012526479   -0.044691343    0.028932306
  84   H   :    0.008847272    0.043512927   -0.043669784
  85   H   :    0.003317710   -0.004114272    0.026457452
  86   O   :   -0.034026179   -0.015789527    0.007132998
  87   H   :    0.002973700   -0.005083594    0.006368316
  88   H   :    0.024408777    0.024576197   -0.017434652
  89   O   :    0.002240030    0.006314659   -0.004112176
  90   H   :    0.012524663    0.003161470   -0.009273739
  91   H   :   -0.005420521   -0.002121833   -0.002305106
  92   O   :   -0.009717768    0.029044133    0.005853573
  93   H   :    0.010532697   -0.013897216   -0.002365052
  94   H   :   -0.006470617   -0.005807205   -0.001039895
  95   Q   :    0.229979262    0.155110962    0.044661540
  96   Q   :   -0.026583069   -0.279855250    0.053748286
  97   Q   :   -0.201714120    0.109544757   -0.103848820
  98   Q   :    0.285207045   -0.059625726   -0.070995469
  99   Q   :   -0.101369609    0.281360636    0.072031797
 100   Q   :   -0.187267900   -0.219182085   -0.000295431
 101   Q   :    0.081032561   -0.280298587    0.102430153
 102   Q   :   -0.081623805    0.219026301    0.204623046
 103   Q   :    0.007931960    0.072609786   -0.300049544
 104   Q   :    0.142812082    0.036474304    0.181072546
 105   Q   :    0.033430030   -0.007453638   -0.238763464
 106   Q   :   -0.183977412   -0.025122692    0.054565796
 107   Q   :    0.240727174    0.050040478   -0.142620061
 108   Q   :   -0.073755120    0.146095161    0.224295678
 109   Q   :   -0.165085087   -0.191219239   -0.090245037
 110   Q   :   -0.228114287    0.008540912   -0.038374372
 111   Q   :    0.093145898   -0.006145834    0.280137581
 112   Q   :    0.143649849    0.003479334   -0.232037838
 113   Q   :   -0.022714922   -0.174612623    0.239678027
 114   Q   :    0.248528886    0.053843955   -0.142842074
 115   Q   :   -0.230502012    0.123287369   -0.089005975
 116   Q   :   -0.031417837    0.278797150    0.108578674
 117   Q   :    0.168682333   -0.054094043   -0.191224090
 118   Q   :   -0.132620690   -0.226446867    0.093738899
 119   Q   :    0.191995476   -0.159676550   -0.078540463
 120   Q   :   -0.229909152   -0.037767003    0.196289315
 121   Q   :    0.033305704    0.200242559   -0.113338111
 122   Q   :    0.003156604    0.249629148   -0.132239565
 123   Q   :   -0.152963593   -0.032504746    0.252186708
 124   Q   :    0.163676387   -0.233629234   -0.119262615
 125   Q   :    0.111838869    0.242522845   -0.100789669
 126   Q   :    0.100897205   -0.165462681    0.199262808
 127   Q   :   -0.207514276   -0.059227949   -0.102946769
 128   Q   :   -0.093756913   -0.226602106   -0.128132480
 129   Q   :    0.125646310    0.217108426   -0.065968201
 130   Q   :   -0.045691476    0.014802923    0.197875850
 131   Q   :    0.026928194    0.181162671    0.245831927
 132   Q   :   -0.242723897   -0.105315503   -0.096339674
 133   Q   :    0.219123833   -0.066377413   -0.145010890
 134   Q   :    0.096999079   -0.136994103    0.216793734
 135   Q   :   -0.026692598    0.227718033   -0.023549506
 136   Q   :   -0.079184058   -0.102306613   -0.188852514
 137   Q   :   -0.310614529   -0.105020858    0.018417035
 138   Q   :    0.215157502   -0.189878455    0.009967651
 139   Q   :    0.097463262    0.295296908   -0.023856723
 140   Q   :   -0.163312955   -0.085964470    0.221572031
 141   Q   :   -0.074077308    0.147742449   -0.215413045
 142   Q   :    0.239723966   -0.075885229   -0.004968459
 143   Q   :   -0.126724032    0.028193106   -0.225726194
 144   Q   :    0.144535907   -0.215004964    0.104977442
 145   Q   :   -0.022409896    0.185680140    0.128304104
 146   Q   :    0.128388928   -0.126994583    0.102381702
 147   Q   :   -0.209736859   -0.022362654   -0.113496854
 148   Q   :    0.080271397    0.151839642    0.000739222
 149   Q   :   -0.186274499   -0.251607615   -0.004172515
 150   Q   :   -0.074478731    0.225335739    0.088317479
 151   Q   :    0.251777615    0.020582758   -0.075867858
 152   Q   :    0.157933563   -0.110132317   -0.202955112
 153   Q   :   -0.308734953    0.013582515   -0.043561424
 154   Q   :    0.142518326    0.097469150    0.239494510
 155   Q   :    0.194439672    0.201562628   -0.028493506
 156   Q   :   -0.152019823   -0.026620120    0.218913650
 157   Q   :   -0.047527979   -0.181208279   -0.197695753
 158   Q   :   -0.151468403   -0.137650470    0.204129823
 159   Q   :   -0.129680318    0.200974990   -0.157579257
 160   Q   :    0.281113469   -0.067869776   -0.053525546
 161   Q   :    0.055579548   -0.091060768   -0.264790146
 162   Q   :    0.167264709   -0.068081076    0.230835786
 163   Q   :   -0.219343278    0.165146810    0.030201484
 164   Q   :   -0.018020205    0.071945330   -0.262185218
 165   Q   :    0.249889185    0.012132034    0.174487007
 166   Q   :   -0.238761232   -0.085391029    0.101466323
 167   Q   :   -0.120834452   -0.040676002   -0.241072728
 168   Q   :    0.202553286    0.176654976    0.064017780
 169   Q   :   -0.080300549   -0.139870618    0.160216416
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 449   Q   :    0.122500423    0.051023393    0.236899694
 450   Q   :    0.119364231   -0.058032875   -0.211432458
 451   Q   :   -0.242532502    0.011175202   -0.017905665
 452   Q   :   -0.258775836   -0.064825587   -0.064113456
 453   Q   :    0.159571204   -0.117772147    0.180971787
 454   Q   :    0.088172871    0.181851546   -0.119070823
 455   Q   :   -0.295436525   -0.020119171   -0.008517317
 456   Q   :    0.173176651   -0.128747607   -0.163916371
 457   Q   :    0.114283889    0.157498478    0.178333951
 458   Q   :    0.246054513   -0.118269258    0.077554771
 459   Q   :   -0.066473829    0.284137511    0.023283467
 460   Q   :   -0.170402316   -0.164734924   -0.087874206
 461   Q   :    0.105684037   -0.052674739    0.255217753
 462   Q   :    0.121490026    0.021656120   -0.254312923
 463   Q   :   -0.220212571    0.034854399    0.004959360
 464   Q   :    0.183944577    0.221173182    0.095184104
 465   Q   :   -0.160853075    0.030322012   -0.226716614
 466   Q   :   -0.029792716   -0.241910339    0.143779451
 467   Q   :   -0.241625248    0.176935352    0.000545960
 468   Q   :    0.298294549    0.120956134   -0.118571678
 469   Q   :   -0.053358362   -0.290941691    0.123942605
 470   Q   :    0.064377242    0.057012947    0.269431743
 471   Q   :   -0.257070682   -0.006228823   -0.095344331
 472   Q   :    0.198852491   -0.045587747   -0.165883324
 473   Q   :   -0.110012827    0.252161371   -0.042203300
 474   Q   :    0.262502132   -0.088643151   -0.060207808
 475   Q   :   -0.152816936   -0.167807948    0.102224856
 476   Q   :   -0.127323685   -0.287558683    0.087211378
 477   Q   :    0.326667831    0.037014384    0.047891748
 478   Q   :   -0.199745606    0.253433771   -0.134036028
 479   Q   :   -0.058395316   -0.108064391   -0.249943735
 480   Q   :   -0.138223462    0.228766611    0.119133644
 481   Q   :    0.194805789   -0.118173469    0.126110590
 482   Q   :    0.005806547    0.182374955   -0.239100285
 483   Q   :   -0.043608527    0.089983152    0.279113592
 484   Q   :    0.038279381   -0.267940229   -0.036917958
 485   Q   :   -0.258142132   -0.070540722   -0.051036956
 486   Q   :    0.095191665    0.262424420    0.005080952
 487   Q   :    0.157447883   -0.190087947    0.044603031
 488   Q   :    0.179352259    0.109488285    0.143758994
 489   Q   :    0.008709284   -0.175864556   -0.197661085
 490   Q   :   -0.192091552    0.076881292    0.057073029
 491   Q   :    0.088425981   -0.231494935    0.054205720
 492   Q   :    0.147714503    0.225948965   -0.066649411
 493   Q   :   -0.240946283    0.020571019    0.007719240
 494   Q   :    0.032732727   -0.177654653   -0.199201314
 495   Q   :   -0.146519325   -0.084171325    0.267124764
 496   Q   :    0.113442029    0.266107032   -0.059208469
 497   Q   :   -0.218941142   -0.177914364    0.094171949
 498   Q   :    0.193454680    0.081888864    0.157055898
 499   Q   :    0.020627585    0.089931578   -0.251978763
 500   Q   :    0.264832948    0.137452960   -0.053566513
 501   Q   :   -0.193652496    0.096357163    0.197592429
 502   Q   :   -0.068770240   -0.225847400   -0.144798083
 503   Q   :    0.047265885   -0.277144041   -0.040192472
 504   Q   :   -0.013835639    0.185986555   -0.188460615
 505   Q   :   -0.030154831    0.077869068    0.224241849
 506   Q   :    0.091918494   -0.085332631    0.238829733
 507   Q   :    0.081505408    0.212169908   -0.171334889
 508   Q   :   -0.172638332   -0.119120900   -0.076045520
 509   Q   :   -0.096127574    0.251057158    0.041488998
 510   Q   :   -0.006006186   -0.142528422   -0.259449769
 511   Q   :    0.111078087   -0.112897208    0.222447738
 512   Q   :   -0.152335966    0.234360682    0.131862933
 513   Q   :   -0.048343125   -0.284530668    0.067774986
 514   Q   :    0.204387247    0.061566200   -0.198844170
 515   Q   :    0.110958579    0.124112664   -0.229348210
 516   Q   :    0.102436097   -0.017537412    0.248596055
 517   Q   :   -0.205148135   -0.115622611   -0.023654542
 518   Q   :   -0.193671097   -0.178036305    0.069430369
 519   Q   :    0.267085633   -0.044970323   -0.098007385
 520   Q   :   -0.073486408    0.225577064    0.024575089
 521   Q   :   -0.025168661   -0.183935837   -0.200415322
 522   Q   :   -0.126127421   -0.049895653    0.263919504
 523   Q   :    0.150715649    0.233249575   -0.059344089
 524   Q   :   -0.201574426   -0.006152470   -0.235396495
 525   Q   :   -0.080649292   -0.041754731    0.302313413
 526   Q   :    0.280236067    0.043022403   -0.070366113
 527   Q   :    0.230809466    0.034461822    0.182266710
 528   Q   :   -0.244549547   -0.122535261    0.086199241
 529   Q   :    0.025257617    0.094847909   -0.263505542
 530   Q   :    0.076809308   -0.124246304   -0.253920095
 531   Q   :    0.083809684   -0.085599953    0.248638503
 532   Q   :   -0.167118056    0.216254451   -0.003862060
 533   Q   :   -0.184443866   -0.227384355    0.067743098
 534   Q   :    0.257345541    0.072674349    0.101836351
 535   Q   :   -0.070721455    0.147065546   -0.175016828
 536   Q   :   -0.047313928    0.117825033   -0.207400500
 537   Q   :    0.077174137   -0.280323491    0.041027937
 538   Q   :   -0.032172127    0.157338355    0.163200781
 539   Q   :   -0.019019460   -0.177546563    0.230936170
 540   Q   :    0.217397769    0.171573834   -0.049245506
 541   Q   :   -0.201357634    0.005811924   -0.190467157
 542   Q   :   -0.193728730    0.201864277   -0.083854419
 543   Q   :    0.281645750    0.058284862   -0.070868714
 544   Q   :   -0.089517254   -0.271441499    0.159565412
 545   Q   :    0.106254090   -0.144367732   -0.194552498
 546   Q   :   -0.207840187   -0.054423060    0.162988049
 547   Q   :    0.095212590    0.198002697    0.028934286
 548   Q   :    0.151944505   -0.195152449    0.121206106
 549   Q   :   -0.022749377    0.244265051    0.055566830
 550   Q   :   -0.125748412   -0.061801067   -0.172715769
 551   Q   :    0.113387973    0.192886052   -0.139634543
 552   Q   :    0.075496029   -0.228703419    0.116178918
 553   Q   :   -0.184558540    0.032122037    0.014836655
 554   Q   :   -0.022549037    0.246870393   -0.096245666
 555   Q   :   -0.133611969   -0.074878153    0.252365581
 556   Q   :    0.159449051   -0.175303549   -0.161551269
 557   Q   :   -0.284474111   -0.067747058    0.014075278
 558   Q   :    0.179392160   -0.136387707   -0.158198575
 559   Q   :    0.110039414    0.210548658    0.150468176
 560   Q   :   -0.116537593    0.089102413   -0.204048499
 561   Q   :   -0.068652852   -0.289418022    0.137728500
 562   Q   :    0.190297789    0.187985084    0.073310387
 563   Q   :    0.080329312    0.201181306   -0.184908037
 564   Q   :   -0.221219904   -0.170713519   -0.020577958
 565   Q   :    0.129783175   -0.026147336    0.207415288
 566   Q   :   -0.042084076    0.230612545   -0.184342431
 567   Q   :   -0.165891739    0.005652717    0.250882701
 568   Q   :    0.214005776   -0.237981736   -0.055085330
 569   Q   :    0.239035454   -0.184727427   -0.002839299
 570   Q   :   -0.066629400    0.166287733    0.177801434
 571   Q   :   -0.164304235    0.018362490   -0.177495130
 572   Q   :    0.212451007   -0.106627666   -0.012582117
 573   Q   :   -0.161580022   -0.023045076   -0.150365379
 574   Q   :   -0.053319369    0.127854724    0.166655931
 575   Q   :    0.204847101    0.204133609    0.083830336
 576   Q   :   -0.262127624    0.007111089    0.119795862
 577   Q   :    0.053622043   -0.214121792   -0.204613806
 578   Q   :   -0.010691017    0.321253427   -0.009405052
 579   Q   :   -0.198965644   -0.189951179   -0.129959676
 580   Q   :    0.210900796   -0.131346711    0.132496502
 581   Q   :   -0.189480434    0.026672197   -0.200753439
 582   Q   :    0.188953880   -0.235626516    0.003114723
 583   Q   :    0.007213613    0.203538028    0.196701204
 584   Q   :    0.236390731   -0.012297277    0.093250929
 585   Q   :   -0.164872937    0.240119221    0.038526265
 586   Q   :   -0.070132297   -0.221538842   -0.138605764
 587   Q   :   -0.221367606    0.121486366    0.074260675
 588   Q   :    0.117607057   -0.213207105    0.125390800
 589   Q   :    0.104757012    0.088590391   -0.201531845
 590   Q   :   -0.183343413    0.243289854   -0.069969738
 591   Q   :    0.247298535    0.006389792    0.080324615
 592   Q   :   -0.063446826   -0.259272370   -0.013013777
 593   Q   :    0.271323462   -0.056972783    0.065813015
 594   Q   :   -0.139097221    0.232908019   -0.038382224
 595   Q   :   -0.133719315   -0.185872717   -0.029464641
 596   Q   :    0.099854662   -0.215544446    0.182917320
 597   Q   :    0.085105438    0.278400029    0.006600679
 598   Q   :   -0.177125082   -0.066016342   -0.185568418
 599   Q   :   -0.219785864    0.083018980   -0.107681002
 600   Q   :    0.281871492    0.132086270   -0.026807339
 601   Q   :   -0.056810668   -0.213726041    0.136690542
 602   Q   :   -0.153322742    0.196541823   -0.094616131
 603   Q   :   -0.051208899   -0.310155810   -0.035108294
 604   Q   :    0.210964297    0.104934292    0.137855342
 605   Q   :    0.078975624   -0.193239570    0.188609394
 606   Q   :    0.185601339    0.070059018   -0.243075482
 607   Q   :   -0.273450841    0.128809556    0.046332296

Difference to translation invariance:
           :   -0.0005829970    0.0001177175    0.0002528330

Difference to rotation invariance:
           :    0.0021258020   -0.0201265859    0.0160801288

Norm of the cartesian gradient     ...    6.2939679210
RMS gradient                       ...    0.1474923693
MAX gradient                       ...    0.3340944416

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

Total SCF gradient time            ...      149.666 sec

One electron gradient       ....      21.258 sec  ( 14.2%)
RI-J Coulomb gradient       ....       8.155 sec  (  5.4%)
COSX gradient               ....      90.148 sec  ( 60.2%)
XC gradient                 ....      12.886 sec  (  8.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 637.1 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                                         ... final059.orca.gbw
Electron density                                ... final059.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.383279, 19.860750 20.719230)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.81280      -0.85576      -0.54964
Nuclear contribution   :     -0.81867      -0.75460       6.55659
                        -----------------------------------------
Total Dipole Moment    :     -2.63147      -1.61035       6.00695
                        -----------------------------------------
Magnitude (a.u.)       :      6.75287
Magnitude (Debye)      :     17.16443



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002069     0.001675     0.001472 
Rotational constants in MHz :    62.028548    50.207772    44.136083 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     6.567586    -1.501967    -0.460617 
x,y,z [Debye]:    16.693478    -3.817696    -1.170796 

 

Timings for individual modules:

Sum of individual times         ...      646.213 sec (=  10.770 min)
GTO integral calculation        ...       11.425 sec (=   0.190 min)   1.8 %
SCF iterations                  ...      480.741 sec (=   8.012 min)  74.4 %
SCF Gradient evaluation         ...      154.046 sec (=   2.567 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 10 minutes 53 seconds 449 msec
