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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final040.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.84  9.81  11.94  #1
| 28>   H  10.06  8.77  11.71  #2
| 29>   H  8.99  10.09  11.32  #3
| 30>   C  11.13  10.6  11.93  #4
| 31>   H  10.88  11.59  12.44  #5
| 32>   H  11.73  9.99  12.64  #6
| 33>   C  11.63  10.79  10.51  #7
| 34>   H  11.53  9.81  9.9  #8
| 35>   H  12.68  11.06  10.64  #9
| 36>   C  10.9  11.97  9.8  #10
| 37>   H  11.15  12.9  10.34  #11
| 38>   H  9.86  11.75  9.86  #12
| 39>   O  11.22  12.05  8.41  #13
| 40>   H  11.24  11.13  8.06  #14
| 41>   O  9.28  9.67  13.26  #15
| 42>   H  9.14  10.58  13.6  #16
| 43>   O  8.09  10.04  16.83  #17
| 44>   H  7.18  9.75  16.99  #18
| 45>   H  8  10.52  15.93  #19
| 46>   O  10.77  15.14  8.09  #20
| 47>   H  11.43  15.72  8.38  #21
| 48>   H  11.16  14.28  8.31  #22
| 49>   O  8.63  8.32  8.88  #23
| 50>   H  8.11  9.16  8.85  #24
| 51>   H  8.4  7.92  8.07  #25
| 52>   O  12.62  10.23  15.1  #26
| 53>   H  13.3  9.79  14.61  #27
| 54>   H  13.05  11  15.52  #28
| 55>   O  11.62  5.87  11.87  #29
| 56>   H  11.75  5.05  12.29  #30
| 57>   H  11.33  6.44  12.54  #31
| 58>   O  11.39  7.47  14.34  #32
| 59>   H  11.48  8.45  14.53  #33
| 60>   H  12.18  7.11  14.71  #34
| 61>   O  8.64  11.97  6.64  #35
| 62>   H  8.05  12.52  6.14  #36
| 63>   H  9.51  12.4  6.56  #37
| 64>   O  10.25  8.03  17.11  #38
| 65>   H  10.43  7.41  16.33  #39
| 66>   H  9.5  8.56  16.75  #40
| 67>   O  9.1  15.67  5.88  #41
| 68>   H  9.41  15.58  6.78  #42
| 69>   H  8.94  16.7  5.91  #43
| 70>   O  6.15  10.73  11.21  #44
| 71>   H  6.35  10.76  10.26  #45
| 72>   H  5.8  9.8  11.37  #46
| 73>   O  13.7  16.2  7.7  #47
| 74>   H  13.59  15.64  6.92  #48
| 75>   H  13.79  17.15  7.45  #49
| 76>   O  7.15  10.65  8.65  #50
| 77>   H  7.76  11.35  8.25  #51
| 78>   H  6.4  10.63  8.03  #52
| 79>   O  8.01  7.36  14.11  #53
| 80>   H  7.39  7.53  14.85  #54
| 81>   H  8.55  8.14  13.82  #55
| 82>   O  14.03  11.64  16.77  #56
| 83>   H  14.97  11.52  16.92  #57
| 84>   H  13.74  12.44  17.25  #58
| 85>   O  5.19  6.63  7.64  #59
| 86>   H  4.65  7.32  8.09  #60
| 87>   H  6.11  6.99  7.52  #61
| 88>   O  13.93  5.73  14.48  #62
| 89>   H  14.4  6.45  13.99  #63
| 90>   H  13.52  5.12  13.84  #64
| 91>   O  6.15  7.08  16.46  #65
| 92>   H  6  7.81  17.08  #66
| 93>   H  6.57  6.25  16.83  #67
| 94>   O  10.85  17.93  8.78  #68
| 95>   H  10.19  17.24  8.59  #69
| 96>   H  11.34  17.99  7.93  #70
| 97>   O  7.6  7.04  6.41  #71
| 98>   H  8.33  6.41  6.49  #72
| 99>   H  7.84  7.78  5.79  #73
|100>   O  13.27  8.08  17.45  #74
|101>   H  13.1  8.49  16.61  #75
|102>   H  13.52  7.17  17.31  #76
|103>   O  8.39  13.94  9.57  #77
|104>   H  9.2  14.24  9.13  #78
|105>   H  7.68  13.76  8.91  #79
|106>   O  11.19  9.13  7.6  #80
|107>   H  12.02  8.96  8.03  #81
|108>   H  10.47  8.84  8.16  #82
|109>   O  9.1  12.28  18.13  #83
|110>   H  8.63  13  17.66  #84
|111>   H  8.65  11.48  17.74  #85
|112>   O  14.87  8.45  14  #86
|113>   H  15.78  8.56  14.34  #87
|114>   H  14.87  9.15  13.33  #88
|115>   O  5.6  9.69  17.58  #89
|116>   H  5.16  10.33  17.08  #90
|117>   H  5.74  10.03  18.51  #91
|118>   O  9.49  5.45  10.1  #92
|119>   H  9.37  6.18  9.47  #93
|120>   H  10.23  5.83  10.65  #94
|121>   O  13.91  11.46  7.37  #95
|122>   H  14.86  11.38  7.17  #96
|123>   H  13.69  12.3  6.94  #97
|124>   O  12.97  3.62  13.08  #98
|125>   H  13.48  3.34  12.33  #99
|126>   H  12.38  2.83  13.28  #100
|127>   O  14.23  13.67  9.37  #101
|128>   H  13.94  14.54  9.03  #102
|129>   H  13.8  12.96  8.88  #103
|130>   O  7.7  12.89  12.07  #104
|131>   H  8.18  13.22  11.27  #105
|132>   H  7.28  12.06  11.79  #106
|133>   O  13.44  5.65  9.58  #107
|134>   H  14.39  5.96  9.72  #108
|135>   H  12.84  5.94  10.33  #109
|136>   O  7.67  11.85  14.75  #110
|137>   H  8.01  12.53  14.17  #111
|138>   H  6.78  11.75  14.41  #112
|139>   Q  0.6645  11.36$  13.33$  18.06$
|140>   Q  0.6645  12.26$  13.56$  19.23$
|141>   Q  -1.3290  12.07$  13.26$  18.49$
|142>   Q  0.6645  10.7$  12.91$  0.03$
|143>   Q  0.6645  11.7$  12.99$  1.14$
|144>   Q  -1.3290  11.09$  13.29$  0.65$
|145>   Q  0.6645  9.42$  2.65$  11.51$
|146>   Q  0.6645  8.1$  2.33$  12.31$
|147>   Q  -1.3290  8.92$  2.58$  12.2$
|148>   Q  0.6645  10.11$  5.53$  4.96$
|149>   Q  0.6645  10.19$  5.62$  3.32$
|150>   Q  -1.3290  10.42$  5.43$  4.13$
|151>   Q  0.6645  11.07$  7.44$  4.59$
|152>   Q  0.6645  11.35$  8.23$  5.86$
|153>   Q  -1.3290  11.52$  7.9$  5.11$
|154>   Q  0.6645  10.37$  19.77$  11.41$
|155>   Q  0.6645  11$  18.95$  10.32$
|156>   Q  -1.3290  10.99$  19.32$  11.07$
|157>   Q  0.6645  19.69$  9.21$  8.45$
|158>   Q  0.6645  20.9$  8.89$  9.19$
|159>   Q  -1.3290  20.35$  9.41$  8.89$
|160>   Q  0.6645  9.25$  16.64$  2.77$
|161>   Q  0.6645  10.18$  15.4$  3.07$
|162>   Q  -1.3290  9.62$  15.87$  2.63$
|163>   Q  0.6645  5.64$  12.08$  19.62$
|164>   Q  0.6645  6.38$  12.94$  18.63$
|165>   Q  -1.3290  5.75$  12.47$  18.89$
|166>   Q  0.6645  5.62$  3.62$  6.88$
|167>   Q  0.6645  6.47$  3.44$  5.59$
|168>   Q  -1.3290  6.34$  3.56$  6.43$
|169>   Q  0.6645  6.01$  20.66$  11.73$
|170>   Q  0.6645  5.64$  19.44$  12.43$
|171>   Q  -1.3290  6.18$  19.94$  12.11$
|172>   Q  0.6645  1.37$  10.4$  12.74$
|173>   Q  0.6645  0.49$  11.61$  12.12$
|174>   Q  -1.3290  0.78$  10.81$  12.24$
|175>   Q  0.6645  17.09$  10.36$  6.37$
|176>   Q  0.6645  16.79$  11.81$  6.1$
|177>   Q  -1.3290  16.88$  11.14$  6.58$
|178>   Q  0.6645  15.41$  20.59$  12.05$
|179>   Q  0.6645  15.07$  21.56$  13.13$
|180>   Q  -1.3290  14.99$  21.22$  12.4$
|181>   Q  0.6645  14.9$  18.79$  13.47$
|182>   Q  0.6645  15.43$  19.08$  14.93$
|183>   Q  -1.3290  14.9$  18.76$  14.32$
|184>   Q  0.6645  5.22$  13.67$  7.99$
|185>   Q  0.6645  5.93$  13.66$  6.59$
|186>   Q  -1.3290  5.78$  13.39$  7.38$
|187>   Q  0.6645  18.23$  5.89$  15.99$
|188>   Q  0.6645  17.07$  5.84$  14.87$
|189>   Q  -1.3290  17.46$  5.68$  15.62$
|190>   Q  0.6645  16.23$  16.81$  7.13$
|191>   Q  0.6645  15.74$  17.9$  6.11$
|192>   Q  -1.3290  16.23$  17.55$  6.7$
|193>   Q  0.6645  7.31$  14.77$  16.92$
|194>   Q  0.6645  7.51$  15.13$  18.44$
|195>   Q  -1.3290  7.46$  14.65$  17.74$
|196>   Q  0.6645  10.59$  1.2$  16.05$
|197>   Q  0.6645  11.82$  1.64$  16.61$
|198>   Q  -1.3290  11.11$  1.35$  16.68$
|199>   Q  0.6645  14.48$  2.63$  10.23$
|200>   Q  0.6645  13.85$  4.08$  10.28$
|201>   Q  -1.3290  13.93$  3.26$  10.5$
|202>   Q  0.6645  16.19$  3.97$  5.31$
|203>   Q  0.6645  17.14$  4.5$  6.48$
|204>   Q  -1.3290  16.65$  4.52$  5.77$
|205>   Q  0.6645  19.75$  12.18$  5.16$
|206>   Q  0.6645  18.75$  12.46$  3.93$
|207>   Q  -1.3290  19.06$  12.46$  4.73$
|208>   Q  0.6645  17.05$  6.35$  19.55$
|209>   Q  0.6645  16.33$  5.8$  18.34$
|210>   Q  -1.3290  16.96$  5.85$  18.9$
|211>   Q  0.6645  15$  4.68$  3.41$
|212>   Q  0.6645  16.41$  5.04$  2.94$
|213>   Q  -1.3290  15.73$  4.58$  2.97$
|214>   Q  0.6645  3.36$  14.92$  5.74$
|215>   Q  0.6645  4.06$  13.69$  5.26$
|216>   Q  -1.3290  3.99$  14.51$  5.34$
|217>   Q  0.6645  11.83$  11.42$  4.65$
|218>   Q  0.6645  11.41$  12.7$  4.03$
|219>   Q  -1.3290  11.26$  11.99$  4.41$
|220>   Q  0.6645  7.53$  8.45$  0.66$
|221>   Q  0.6645  6.03$  8.24$  1.22$
|222>   Q  -1.3290  6.7$  8.21$  0.66$
|223>   Q  0.6645  19.41$  9.86$  11.05$
|224>   Q  0.6645  20.21$  10.31$  12.34$
|225>   Q  -1.3290  19.54$  10$  11.9$
|226>   Q  0.6645  3.55$  16.93$  15.61$
|227>   Q  0.6645  4.47$  17.25$  14.44$
|228>   Q  -1.3290  4.24$  16.89$  15.14$
|229>   Q  0.6645  16.82$  7.48$  1.5$
|230>   Q  0.6645  15.55$  7.11$  2.19$
|231>   Q  -1.3290  16.4$  7.18$  2.12$
|232>   Q  0.6645  9.32$  12.31$  3.5$
|233>   Q  0.6645  9.13$  12.72$  2.03$
|234>   Q  -1.3290  8.84$  12.46$  2.82$
|235>   Q  0.6645  20.17$  15.12$  6.75$
|236>   Q  0.6645  20.12$  13.94$  7.63$
|237>   Q  -1.3290  20.42$  14.37$  7$
|238>   Q  0.6645  12.79$  5.92$  8.1$
|239>   Q  0.6645  13.07$  5.46$  6.6$
|240>   Q  -1.3290  12.71$  5.9$  7.24$
|241>   Q  0.6645  4.66$  12.13$  3.98$
|242>   Q  0.6645  3.93$  11.15$  5.13$
|243>   Q  -1.3290  4.08$  11.85$  4.6$
|244>   Q  0.6645  15.17$  1.33$  5.48$
|245>   Q  0.6645  14.86$  2.61$  6.22$
|246>   Q  -1.3290  15.37$  2$  5.94$
|247>   Q  0.6645  11.38$  19.96$  4.57$
|248>   Q  0.6645  12.18$  18.74$  3.79$
|249>   Q  -1.3290  11.6$  19.12$  4.31$
|250>   Q  0.6645  6.16$  15.43$  15$
|251>   Q  0.6645  6.17$  13.85$  14.79$
|252>   Q  -1.3290  6.52$  14.64$  14.9$
|253>   Q  0.6645  4.91$  0.31$  10.45$
|254>   Q  0.6645  5.99$  1.23$  10.15$
|255>   Q  -1.3290  5.44$  0.84$  10.64$
|256>   Q  0.6645  17.52$  7.26$  12.75$
|257>   Q  0.6645  18.2$  8.66$  12.79$
|258>   Q  -1.3290  17.92$  7.96$  13.1$
|259>   Q  0.6645  15.14$  13.56$  10.72$
|260>   Q  0.6645  16.4$  13.25$  11.63$
|261>   Q  -1.3290  15.59$  13.44$  11.46$
|262>   Q  0.6645  9.61$  9.95$  0.14$
|263>   Q  0.6645  9.87$  8.56$  -0.2$
|264>   Q  -1.3290  9.57$  9.14$  0.3$
|265>   Q  0.6645  7.66$  15.99$  9.08$
|266>   Q  0.6645  7.31$  17.45$  8.9$
|267>   Q  -1.3290  7.66$  16.72$  8.69$
|268>   Q  0.6645  3.82$  5.78$  19.23$
|269>   Q  0.6645  4.16$  5.5$  17.75$
|270>   Q  -1.3290  3.8$  5.33$  18.48$
|271>   Q  0.6645  5.78$  3.09$  13.26$
|272>   Q  0.6645  6.45$  3.69$  14.43$
|273>   Q  -1.3290  5.85$  3.24$  14.06$
|274>   Q  0.6645  17.95$  12.63$  9.59$
|275>   Q  0.6645  17.6$  12.25$  8.04$
|276>   Q  -1.3290  17.95$  12.69$  8.69$
|277>   Q  0.6645  9.78$  4.79$  7.1$
|278>   Q  0.6645  10.77$  5.99$  6.99$
|279>   Q  -1.3290  10$  5.6$  6.98$
|280>   Q  0.6645  16.42$  15.63$  2.57$
|281>   Q  0.6645  15.83$  14.92$  3.78$
|282>   Q  -1.3290  16.08$  15.58$  3.32$
|283>   Q  0.6645  4.29$  12.02$  7.61$
|284>   Q  0.6645  3.76$  11.46$  8.94$
|285>   Q  -1.3290  3.9$  11.45$  8.1$
|286>   Q  0.6645  6.31$  9.79$  2.83$
|287>   Q  0.6645  7.51$  10.81$  2.67$
|288>   Q  -1.3290  7.13$  10.04$  2.7$
|289>   Q  0.6645  4.49$  8.54$  19.54$
|290>   Q  0.6645  3.29$  8.2$  20.4$
|291>   Q  -1.3290  3.7$  8.26$  19.68$
|292>   Q  0.6645  17.59$  7.68$  7.68$
|293>   Q  0.6645  17.66$  8.38$  9.01$
|294>   Q  -1.3290  17.91$  7.81$  8.44$
|295>   Q  0.6645  14.07$  16.27$  3.62$
|296>   Q  0.6645  12.95$  16.73$  2.79$
|297>   Q  -1.3290  13.33$  16.55$  3.51$
|298>   Q  0.6645  8$  15.21$  1.17$
|299>   Q  0.6645  6.72$  16$  1.21$
|300>   Q  -1.3290  7.2$  15.34$  0.96$
|301>   Q  0.6645  11.29$  0.76$  14.08$
|302>   Q  0.6645  10.48$  1.79$  13.4$
|303>   Q  -1.3290  11.13$  1.52$  13.84$
|304>   Q  0.6645  10.83$  11.18$  20.31$
|305>   Q  0.6645  9.51$  11.84$  20.04$
|306>   Q  -1.3290  10.09$  11.45$  20.51$
|307>   Q  0.6645  6.67$  4.12$  17.81$
|308>   Q  0.6645  6.66$  5.29$  18.71$
|309>   Q  -1.3290  6.87$  4.89$  18.05$
|310>   Q  0.6645  11.61$  19.82$  14.43$
|311>   Q  0.6645  12.5$  20.22$  13.2$
|312>   Q  -1.3290  12.17$  20.29$  13.98$
|313>   Q  0.6645  9.77$  6.74$  20.03$
|314>   Q  0.6645  10.23$  7.62$  18.88$
|315>   Q  -1.3290  10.15$  7.44$  19.68$
|316>   Q  0.6645  2.67$  11.25$  11.35$
|317>   Q  0.6645  4.12$  11.58$  11.13$
|318>   Q  -1.3290  3.38$  11.36$  10.88$
|319>   Q  0.6645  15.28$  11.69$  12$
|320>   Q  0.6645  16.17$  11$  13.03$
|321>   Q  -1.3290  15.51$  11.04$  12.49$
|322>   Q  0.6645  10$  3.08$  8.24$
|323>   Q  0.6645  9.49$  2.1$  7.09$
|324>   Q  -1.3290  9.91$  2.79$  7.42$
|325>   Q  0.6645  5.41$  7.53$  11.49$
|326>   Q  0.6645  4.46$  8.45$  10.62$
|327>   Q  -1.3290  4.78$  8.1$  11.35$
|328>   Q  0.6645  7.95$  20.2$  12.45$
|329>   Q  0.6645  8.67$  20.93$  13.55$
|330>   Q  -1.3290  8.6$  20.53$  12.83$
|331>   Q  0.6645  19.12$  14.81$  4.96$
|332>   Q  0.6645  18.23$  16.06$  4.99$
|333>   Q  -1.3290  18.96$  15.64$  5.02$
|334>   Q  0.6645  13.96$  12.15$  2.23$
|335>   Q  0.6645  12.83$  11.3$  2.13$
|336>   Q  -1.3290  13.18$  12.05$  2.11$
|337>   Q  0.6645  13.55$  15.2$  20.67$
|338>   Q  0.6645  12.35$  14.37$  21.21$
|339>   Q  -1.3290  13.05$  14.53$  20.71$
|340>   Q  0.6645  13.56$  3.08$  15.41$
|341>   Q  0.6645  13.14$  3.35$  16.81$
|342>   Q  -1.3290  13.3$  2.86$  16.16$
|343>   Q  0.6645  13.2$  1.73$  7.21$
|344>   Q  0.6645  12.02$  2.8$  7.49$
|345>   Q  -1.3290  12.78$  2.48$  7.16$
|346>   Q  0.6645  14.05$  6.98$  5.53$
|347>   Q  0.6645  15.54$  6.38$  5.69$
|348>   Q  -1.3290  14.89$  6.97$  5.71$
|349>   Q  0.6645  8.2$  1.83$  9.45$
|350>   Q  0.6645  7.36$  2.81$  8.66$
|351>   Q  -1.3290  7.52$  2.31$  9.31$
|352>   Q  0.6645  11.75$  16.58$  0.05$
|353>   Q  0.6645  11.03$  16.07$  1.3$
|354>   Q  -1.3290  11.66$  16.46$  0.9$
|355>   Q  0.6645  3.65$  12.74$  21.27$
|356>   Q  0.6645  3.1$  12.08$  19.95$
|357>   Q  -1.3290  3.4$  12.08$  20.79$
|358>   Q  0.6645  6.52$  3.11$  11.03$
|359>   Q  0.6645  6.89$  4.53$  11.71$
|360>   Q  -1.3290  6.54$  3.72$  11.62$
|361>   Q  0.6645  17.81$  14.99$  16.13$
|362>   Q  0.6645  18.81$  14.12$  16.9$
|363>   Q  -1.3290  18.52$  14.86$  16.58$
|364>   Q  0.6645  16.18$  7.17$  10.53$
|365>   Q  0.6645  16.84$  6.02$  9.62$
|366>   Q  -1.3290  16.32$  6.39$  10.22$
|367>   Q  0.6645  1.01$  9.12$  11.14$
|368>   Q  0.6645  1.61$  7.86$  11.42$
|369>   Q  -1.3290  1.25$  8.37$  10.94$
|370>   Q  0.6645  7.55$  13.34$  4.09$
|371>   Q  0.6645  7.5$  14.62$  4.81$
|372>   Q  -1.3290  7.29$  13.86$  4.68$
|373>   Q  0.6645  1.22$  11.91$  8.8$
|374>   Q  0.6645  -0.18$  11.16$  8.91$
|375>   Q  -1.3290  0.36$  11.82$  9$
|376>   Q  0.6645  20.83$  10.69$  15.31$
|377>   Q  0.6645  22.33$  11.14$  15.48$
|378>   Q  -1.3290  21.49$  11.25$  15.44$
|379>   Q  0.6645  3.18$  3.13$  14.26$
|380>   Q  0.6645  1.81$  3.88$  14.41$
|381>   Q  -1.3290  2.59$  3.76$  14.14$
|382>   Q  0.6645  4.27$  5.25$  7.75$
|383>   Q  0.6645  3.97$  4.28$  8.94$
|384>   Q  -1.3290  3.83$  4.59$  8.15$
|385>   Q  0.6645  10.66$  18.1$  15.71$
|386>   Q  0.6645  9.52$  17.74$  14.8$
|387>   Q  -1.3290  10.05$  18.27$  15.18$
|388>   Q  0.6645  15.43$  3.28$  17.33$
|389>   Q  0.6645  16.5$  3.92$  16.45$
|390>   Q  -1.3290  16.06$  3.28$  16.78$
|391>   Q  0.6645  11.54$  2.75$  10.09$
|392>   Q  0.6645  10.38$  3.88$  10.15$
|393>   Q  -1.3290  10.74$  3.09$  10.06$
|394>   Q  0.6645  16.97$  13.59$  5.07$
|395>   Q  0.6645  16.01$  12.82$  4.07$
|396>   Q  -1.3290  16.2$  13.35$  4.73$
|397>   Q  0.6645  16.96$  4.47$  12.9$
|398>   Q  0.6645  16.37$  5.63$  11.97$
|399>   Q  -1.3290  16.71$  5.28$  12.69$
|400>   Q  0.6645  15.57$  14.54$  7.47$
|401>   Q  0.6645  16.94$  14.27$  7.88$
|402>   Q  -1.3290  16.39$  14.7$  7.47$
|403>   Q  0.6645  6.52$  17.17$  16.82$
|404>   Q  0.6645  7.05$  17.48$  15.42$
|405>   Q  -1.3290  7.09$  17.39$  16.26$
|406>   Q  0.6645  4.54$  17.29$  7.4$
|407>   Q  0.6645  3.12$  17.35$  8.02$
|408>   Q  -1.3290  3.95$  17.17$  8$
|409>   Q  0.6645  11.79$  17.48$  13.66$
|410>   Q  0.6645  11.61$  17.83$  12.13$
|411>   Q  -1.3290  11.77$  17.31$  12.8$
|412>   Q  0.6645  8.15$  5.01$  20.16$
|413>   Q  0.6645  9.26$  5.17$  21.21$
|414>   Q  -1.3290  8.9$  5.2$  20.44$
|415>   Q  0.6645  7.35$  19.69$  8.8$
|416>   Q  0.6645  6.88$  19.59$  10.31$
|417>   Q  -1.3290  7.32$  19.36$  9.59$
|418>   Q  0.6645  21.03$  14.05$  12.95$
|419>   Q  0.6645  20.58$  13.16$  14.2$
|420>   Q  -1.3290  20.57$  13.83$  13.64$
|421>   Q  0.6645  6.17$  14.11$  11.96$
|422>   Q  0.6645  5$  14.95$  12.22$
|423>   Q  -1.3290  5.67$  14.75$  11.78$
|424>   Q  0.6645  0.66$  7.38$  9.48$
|425>   Q  0.6645  0.69$  6.58$  8.19$
|426>   Q  -1.3290  0.35$  7.11$  8.73$
|427>   Q  0.6645  10.03$  2.18$  18.23$
|428>   Q  0.6645  9.42$  3.57$  18.36$
|429>   Q  -1.3290  9.56$  2.79$  18.6$
|430>   Q  0.6645  13.4$  6.26$  20.61$
|431>   Q  0.6645  12.02$  6.98$  20.3$
|432>   Q  -1.3290  12.56$  6.3$  20.47$
|433>   Q  0.6645  14.79$  9.71$  4.1$
|434>   Q  0.6645  15.74$  8.73$  3.41$
|435>   Q  -1.3290  15.49$  9.45$  3.73$
|436>   Q  0.6645  1.49$  8.31$  15.69$
|437>   Q  0.6645  2.34$  7.09$  15.44$
|438>   Q  -1.3290  1.96$  7.78$  15.22$
|439>   Q  0.6645  18.5$  4.47$  8.61$
|440>   Q  0.6645  17.1$  3.85$  8.65$
|441>   Q  -1.3290  17.69$  4.39$  8.41$
|442>   Q  0.6645  15.96$  11.68$  1.07$
|443>   Q  0.6645  15.8$  10.86$  2.49$
|444>   Q  -1.3290  15.95$  11.53$  1.93$
|445>   Q  0.6645  17.2$  12.2$  14.55$
|446>   Q  0.6645  17.34$  11.05$  15.39$
|447>   Q  -1.3290  17.4$  11.43$  14.66$
|448>   Q  0.6645  9.13$  15.36$  13.7$
|449>   Q  0.6645  10.55$  15.54$  13.48$
|450>   Q  -1.3290  9.91$  15.07$  13.66$
|451>   Q  0.6645  4.69$  7.86$  3.23$
|452>   Q  0.6645  3.84$  8.31$  1.97$
|453>   Q  -1.3290  4.55$  8.2$  2.47$
|454>   Q  0.6645  16.16$  9.73$  10.76$
|455>   Q  0.6645  15.52$  8.99$  9.55$
|456>   Q  -1.3290  16.13$  9.17$  10.12$
|457>   Q  0.6645  15.53$  16.12$  17.96$
|458>   Q  0.6645  16.38$  17.32$  17.76$
|459>   Q  -1.3290  15.76$  16.91$  18.13$
|460>   Q  0.6645  2.54$  9.18$  6.03$
|461>   Q  0.6645  3.82$  8.56$  5.52$
|462>   Q  -1.3290  3.36$  9.16$  5.87$
|463>   Q  0.6645  12.77$  9.43$  5.01$
|464>   Q  0.6645  13.41$  10.32$  5.96$
|465>   Q  -1.3290  13.23$  10.08$  5.2$
|466>   Q  0.6645  11.13$  3.74$  4.25$
|467>   Q  0.6645  11.46$  2.77$  5.34$
|468>   Q  -1.3290  11.4$  3.02$  4.57$
|469>   Q  0.6645  6.23$  9.65$  21.08$
|470>   Q  0.6645  4.97$  10.47$  20.97$
|471>   Q  -1.3290  5.68$  10.11$  20.67$
|472>   Q  0.6645  2.29$  5.87$  13.04$
|473>   Q  0.6645  3.21$  6.76$  12.25$
|474>   Q  -1.3290  2.57$  6.28$  12.33$
|475>   Q  0.6645  15.62$  13.76$  18.51$
|476>   Q  0.6645  14.28$  14.18$  18.04$
|477>   Q  -1.3290  15.09$  14.2$  18.03$
|478>   Q  0.6645  19.25$  8.85$  14.65$
|479>   Q  0.6645  19.98$  8.42$  15.89$
|480>   Q  -1.3290  19.88$  8.88$  15.19$
|481>   Q  0.6645  9.2$  16.95$  16.88$
|482>   Q  0.6645  9.82$  15.55$  16.78$
|483>   Q  -1.3290  9.76$  16.34$  17.01$
|484>   Q  0.6645  8.03$  17.41$  12.68$
|485>   Q  0.6645  7.34$  16.16$  13.06$
|486>   Q  -1.3290  7.8$  16.82$  13.22$
|487>   Q  0.6645  13.04$  4.08$  4.17$
|488>   Q  0.6645  13.1$  5.68$  3.96$
|489>   Q  -1.3290  13.37$  4.89$  4.27$
|490>   Q  0.6645  15.47$  18.93$  10.64$
|491>   Q  0.6645  16.48$  18.23$  11.52$
|492>   Q  -1.3290  15.75$  18.63$  11.36$
|493>   Q  0.6645  18.73$  14.47$  10.28$
|494>   Q  0.6645  18.39$  15.46$  11.39$
|495>   Q  -1.3290  18.75$  15.22$  10.68$
|496>   Q  0.6645  13.81$  16.14$  12.93$
|497>   Q  0.6645  14.37$  14.78$  12.3$
|498>   Q  -1.3290  14.05$  15.3$  12.94$
|499>   Q  0.6645  17.37$  11.62$  17.58$
|500>   Q  0.6645  16.83$  10.1$  17.29$
|501>   Q  -1.3290  16.81$  10.97$  17.45$
|502>   Q  0.6645  15.91$  19.44$  4$
|503>   Q  0.6645  14.58$  18.58$  3.89$
|504>   Q  -1.3290  15.09$  19.18$  4.23$
|505>   Q  0.6645  16.66$  15.79$  13.26$
|506>   Q  0.6645  17.68$  16.92$  13.58$
|507>   Q  -1.3290  17.27$  16.36$  13.1$
|508>   Q  0.6645  4.82$  14.66$  9.99$
|509>   Q  0.6645  4.27$  15.41$  8.79$
|510>   Q  -1.3290  4.33$  14.76$  9.32$
|511>   Q  0.6645  8.51$  5.7$  1.93$
|512>   Q  0.6645  9.16$  7.08$  1.68$
|513>   Q  -1.3290  9.14$  6.24$  1.83$
|514>   Q  0.6645  8.3$  5.45$  14.31$
|515>   Q  0.6645  8.65$  4.04$  13.71$
|516>   Q  -1.3290  8.31$  4.59$  14.26$
|517>   Q  0.6645  3.96$  11.69$  14.49$
|518>   Q  0.6645  4.13$  12.77$  13.6$
|519>   Q  -1.3290  4.42$  12.16$  14.02$
|520>   Q  0.6645  4.91$  13.56$  17.16$
|521>   Q  0.6645  4.37$  14.99$  16.74$
|522>   Q  -1.3290  4.38$  14.13$  16.76$
|523>   Q  0.6645  11.91$  4.94$  19.04$
|524>   Q  0.6645  11.2$  4.47$  17.74$
|525>   Q  -1.3290  11.84$  4.54$  18.27$
|526>   Q  0.6645  7.89$  6.18$  11.1$
|527>   Q  0.6645  7.4$  6.91$  12.46$
|528>   Q  -1.3290  7.33$  6.5$  11.68$
|529>   Q  0.6645  9.35$  0.06$  11.28$
|530>   Q  0.6645  10.62$  0.34$  10.44$
|531>   Q  -1.3290  9.82$  0.13$  10.59$
|532>   Q  0.6645  1.24$  12.65$  18.47$
|533>   Q  0.6645  2.63$  13$  17.77$
|534>   Q  -1.3290  2.13$  12.63$  18.34$
|535>   Q  0.6645  15.6$  14.7$  14.53$
|536>   Q  0.6645  15.43$  14.06$  15.82$
|537>   Q  -1.3290  15.89$  14.31$  15.17$
|538>   Q  0.6645  15.91$  19.54$  7.8$
|539>   Q  0.6645  16.55$  20.78$  8.17$
|540>   Q  -1.3290  15.98$  20.22$  8.25$
|541>   Q  0.6645  13.14$  6.41$  2.02$
|542>   Q  0.6645  13.1$  7.97$  2.62$
|543>   Q  -1.3290  13.35$  7.11$  2.55$
|544>   Q  0.6645  12.37$  -0.66$  10.94$
|545>   Q  0.6645  13.26$  0.52$  11.17$
|546>   Q  -1.3290  12.63$  0.1$  10.78$
|547>   Q  0.6645  8$  9.55$  4.21$
|548>   Q  0.6645  8.5$  10.11$  5.55$
|549>   Q  -1.3290  8.37$  9.52$  4.97$
|550>   Q  0.6645  13.02$  13.98$  5.17$
|551>   Q  0.6645  14.54$  13.93$  5.42$
|552>   Q  -1.3290  13.73$  13.84$  5.63$
|553>   Q  0.6645  9.27$  4.72$  16.08$
|554>   Q  0.6645  8.86$  5.09$  17.39$
|555>   Q  -1.3290  9.43$  4.92$  16.87$
|556>   Q  0.6645  2.87$  15.06$  13.27$
|557>   Q  0.6645  3.69$  14.58$  14.43$
|558>   Q  -1.3290  3.54$  14.73$  13.62$
|559>   Q  0.6645  11.6$  9.97$  3.06$
|560>   Q  0.6645  11.17$  9.35$  1.74$
|561>   Q  -1.3290  11.73$  9.61$  2.3$
|562>   Q  0.6645  4.3$  17.93$  9.51$
|563>   Q  0.6645  3.84$  18.53$  10.82$
|564>   Q  -1.3290  4.3$  18.55$  10.09$
|565>   Q  0.6645  10.55$  12.81$  16.34$
|566>   Q  0.6645  10.33$  13.92$  15.26$
|567>   Q  -1.3290  10.68$  13.58$  15.95$
|568>   Q  0.6645  1.06$  15.4$  8.96$
|569>   Q  0.6645  2.42$  15.15$  9.65$
|570>   Q  -1.3290  1.63$  15.45$  9.6$
|571>   Q  0.6645  15.24$  8.43$  16.85$
|572>   Q  0.6645  16.5$  7.6$  16.51$
|573>   Q  -1.3290  16.04$  8.29$  16.61$
|574>   Q  0.6645  5.71$  20.35$  6.64$
|575>   Q  0.6645  6.42$  19.15$  6.32$
|576>   Q  -1.3290  6.38$  19.93$  6.52$
|577>   Q  0.6645  11.05$  16.91$  19.04$
|578>   Q  0.6645  10.16$  16.09$  19.9$
|579>   Q  -1.3290  10.82$  16.59$  19.76$
|580>   Q  0.6645  4.04$  6.03$  4.4$
|581>   Q  0.6645  5.16$  6.48$  5.4$
|582>   Q  -1.3290  4.65$  6.54$  4.71$
|583>   Q  0.6645  14.4$  5.17$  16.39$
|584>   Q  0.6645  13.66$  4.97$  17.86$
|585>   Q  -1.3290  14.3$  5.18$  17.29$
|586>   Q  0.6645  15.65$  10.24$  19.2$
|587>   Q  0.6645  14.26$  9.86$  19.6$
|588>   Q  -1.3290  15.08$  9.87$  19.7$
|589>   Q  0.6645  12.28$  9.41$  18.82$
|590>   Q  0.6645  12.52$  10.87$  18.49$
|591>   Q  -1.3290  12.49$  10.2$  19$
|592>   Q  0.6645  4.36$  3.96$  11.16$
|593>   Q  0.6645  2.84$  4.44$  11.33$
|594>   Q  -1.3290  3.49$  4$  11$
|595>   Q  0.6645  3.68$  9.5$  8.61$
|596>   Q  0.6645  2.64$  8.66$  9.18$
|597>   Q  -1.3290  3.42$  8.8$  8.93$
|598>   Q  0.6645  12.35$  18.99$  6.02$
|599>   Q  0.6645  12.67$  19.71$  7.36$
|600>   Q  -1.3290  12.57$  19.06$  6.85$
|601>   Q  0.6645  14.3$  9.35$  7.73$
|602>   Q  0.6645  14.38$  7.83$  7.54$
|603>   Q  -1.3290  14.17$  8.56$  7.94$
|604>   Q  0.6645  19.36$  11.52$  16.92$
|605>   Q  0.6645  19.61$  12.17$  18.2$
|606>   Q  -1.3290  19.24$  12.11$  17.47$
|607>   Q  0.6645  18.55$  13.34$  12.19$
|608>   Q  0.6645  18.73$  11.88$  11.71$
|609>   Q  -1.3290  18.38$  12.65$  11.72$
|610>   Q  0.6645  14.68$  11.34$  20.77$
|611>   Q  0.6645  14.22$  12.7$  21.13$
|612>   Q  -1.3290  14.79$  12.12$  21.03$
|613>   Q  0.6645  6.82$  16.61$  6.9$
|614>   Q  0.6645  5.56$  16.35$  5.91$
|615>   Q  -1.3290  6.14$  16.81$  6.39$
|616>   Q  0.6645  4.62$  6.41$  15.54$
|617>   Q  0.6645  3.68$  5.13$  15.16$
|618>   Q  -1.3290  3.92$  5.88$  15.53$
|619>   Q  0.6645  9.29$  19.64$  8.3$
|620>   Q  0.6645  9.41$  20.93$  8.81$
|621>   Q  -1.3290  9.37$  20.45$  8.21$
|622>   Q  0.6645  5.57$  5.47$  20.76$
|623>   Q  0.6645  6.25$  6.85$  21.01$
|624>   Q  -1.3290  6.01$  6.19$  20.54$
|625>   Q  0.6645  7.38$  15.87$  20.63$
|626>   Q  0.6645  7.86$  17.01$  19.79$
|627>   Q  -1.3290  7.46$  16.32$  19.93$
|628>   Q  0.6645  12.15$  14.52$  15.91$
|629>   Q  0.6645  13.4$  14.77$  14.88$
|630>   Q  -1.3290  12.88$  14.93$  15.54$
|631>   Q  0.6645  10.58$  15.15$  4.97$
|632>   Q  0.6645  11.97$  15.57$  4.36$
|633>   Q  -1.3290  11.3$  15.08$  4.44$
|634>   Q  0.6645  18.29$  8.56$  5.03$
|635>   Q  0.6645  16.85$  8.29$  5.17$
|636>   Q  -1.3290  17.6$  8.45$  5.48$
|637>   Q  0.6645  2.66$  11.15$  16.92$
|638>   Q  0.6645  3.02$  9.99$  15.99$
|639>   Q  -1.3290  2.86$  10.78$  16.17$
|640>   Q  0.6645  3.99$  12.54$  1.6$
|641>   Q  0.6645  5.49$  12.59$  1.63$
|642>   Q  -1.3290  4.73$  12.3$  1.85$
|643>   Q  0.6645  13.24$  18.05$  15.03$
|644>   Q  0.6645  12.62$  16.9$  15.86$
|645>   Q  -1.3290  12.62$  17.67$  15.48$
|646>   Q  0.6645  0.6$  9.31$  18.15$
|647>   Q  0.6645  2.02$  8.84$  18.38$
|648>   Q  -1.3290  1.3$  8.91$  17.94$
|649>   Q  0.6645  9.86$  18.43$  5.16$
|650>   Q  0.6645  9.18$  19.27$  6.07$
|651>   Q  -1.3290  9.27$  18.53$  5.7$
|652>   Q  0.6645  2.64$  8.82$  13.71$
|653>   Q  0.6645  3.49$  9.35$  12.51$
|654>   Q  -1.3290  2.92$  9.39$  13.11$
|655> *
|656> 
|657>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.840000    9.810000   11.940000
  H     10.060000    8.770000   11.710000
  H      8.990000   10.090000   11.320000
  C     11.130000   10.600000   11.930000
  H     10.880000   11.590000   12.440000
  H     11.730000    9.990000   12.640000
  C     11.630000   10.790000   10.510000
  H     11.530000    9.810000    9.900000
  H     12.680000   11.060000   10.640000
  C     10.900000   11.970000    9.800000
  H     11.150000   12.900000   10.340000
  H      9.860000   11.750000    9.860000
  O     11.220000   12.050000    8.410000
  H     11.240000   11.130000    8.060000
  O      9.280000    9.670000   13.260000
  H      9.140000   10.580000   13.600000
  O      8.090000   10.040000   16.830000
  H      7.180000    9.750000   16.990000
  H      8.000000   10.520000   15.930000
  O     10.770000   15.140000    8.090000
  H     11.430000   15.720000    8.380000
  H     11.160000   14.280000    8.310000
  O      8.630000    8.320000    8.880000
  H      8.110000    9.160000    8.850000
  H      8.400000    7.920000    8.070000
  O     12.620000   10.230000   15.100000
  H     13.300000    9.790000   14.610000
  H     13.050000   11.000000   15.520000
  O     11.620000    5.870000   11.870000
  H     11.750000    5.050000   12.290000
  H     11.330000    6.440000   12.540000
  O     11.390000    7.470000   14.340000
  H     11.480000    8.450000   14.530000
  H     12.180000    7.110000   14.710000
  O      8.640000   11.970000    6.640000
  H      8.050000   12.520000    6.140000
  H      9.510000   12.400000    6.560000
  O     10.250000    8.030000   17.110000
  H     10.430000    7.410000   16.330000
  H      9.500000    8.560000   16.750000
  O      9.100000   15.670000    5.880000
  H      9.410000   15.580000    6.780000
  H      8.940000   16.700000    5.910000
  O      6.150000   10.730000   11.210000
  H      6.350000   10.760000   10.260000
  H      5.800000    9.800000   11.370000
  O     13.700000   16.200000    7.700000
  H     13.590000   15.640000    6.920000
  H     13.790000   17.150000    7.450000
  O      7.150000   10.650000    8.650000
  H      7.760000   11.350000    8.250000
  H      6.400000   10.630000    8.030000
  O      8.010000    7.360000   14.110000
  H      7.390000    7.530000   14.850000
  H      8.550000    8.140000   13.820000
  O     14.030000   11.640000   16.770000
  H     14.970000   11.520000   16.920000
  H     13.740000   12.440000   17.250000
  O      5.190000    6.630000    7.640000
  H      4.650000    7.320000    8.090000
  H      6.110000    6.990000    7.520000
  O     13.930000    5.730000   14.480000
  H     14.400000    6.450000   13.990000
  H     13.520000    5.120000   13.840000
  O      6.150000    7.080000   16.460000
  H      6.000000    7.810000   17.080000
  H      6.570000    6.250000   16.830000
  O     10.850000   17.930000    8.780000
  H     10.190000   17.240000    8.590000
  H     11.340000   17.990000    7.930000
  O      7.600000    7.040000    6.410000
  H      8.330000    6.410000    6.490000
  H      7.840000    7.780000    5.790000
  O     13.270000    8.080000   17.450000
  H     13.100000    8.490000   16.610000
  H     13.520000    7.170000   17.310000
  O      8.390000   13.940000    9.570000
  H      9.200000   14.240000    9.130000
  H      7.680000   13.760000    8.910000
  O     11.190000    9.130000    7.600000
  H     12.020000    8.960000    8.030000
  H     10.470000    8.840000    8.160000
  O      9.100000   12.280000   18.130000
  H      8.630000   13.000000   17.660000
  H      8.650000   11.480000   17.740000
  O     14.870000    8.450000   14.000000
  H     15.780000    8.560000   14.340000
  H     14.870000    9.150000   13.330000
  O      5.600000    9.690000   17.580000
  H      5.160000   10.330000   17.080000
  H      5.740000   10.030000   18.510000
  O      9.490000    5.450000   10.100000
  H      9.370000    6.180000    9.470000
  H     10.230000    5.830000   10.650000
  O     13.910000   11.460000    7.370000
  H     14.860000   11.380000    7.170000
  H     13.690000   12.300000    6.940000
  O     12.970000    3.620000   13.080000
  H     13.480000    3.340000   12.330000
  H     12.380000    2.830000   13.280000
  O     14.230000   13.670000    9.370000
  H     13.940000   14.540000    9.030000
  H     13.800000   12.960000    8.880000
  O      7.700000   12.890000   12.070000
  H      8.180000   13.220000   11.270000
  H      7.280000   12.060000   11.790000
  O     13.440000    5.650000    9.580000
  H     14.390000    5.960000    9.720000
  H     12.840000    5.940000   10.330000
  O      7.670000   11.850000   14.750000
  H      8.010000   12.530000   14.170000
  H      6.780000   11.750000   14.410000
  Q     11.360000   13.330000   18.060000
  Q     12.260000   13.560000   19.230000
  Q     12.070000   13.260000   18.490000
  Q     10.700000   12.910000    0.030000
  Q     11.700000   12.990000    1.140000
  Q     11.090000   13.290000    0.650000
  Q      9.420000    2.650000   11.510000
  Q      8.100000    2.330000   12.310000
  Q      8.920000    2.580000   12.200000
  Q     10.110000    5.530000    4.960000
  Q     10.190000    5.620000    3.320000
  Q     10.420000    5.430000    4.130000
  Q     11.070000    7.440000    4.590000
  Q     11.350000    8.230000    5.860000
  Q     11.520000    7.900000    5.110000
  Q     10.370000   19.770000   11.410000
  Q     11.000000   18.950000   10.320000
  Q     10.990000   19.320000   11.070000
  Q     19.690000    9.210000    8.450000
  Q     20.900000    8.890000    9.190000
  Q     20.350000    9.410000    8.890000
  Q      9.250000   16.640000    2.770000
  Q     10.180000   15.400000    3.070000
  Q      9.620000   15.870000    2.630000
  Q      5.640000   12.080000   19.620000
  Q      6.380000   12.940000   18.630000
  Q      5.750000   12.470000   18.890000
  Q      5.620000    3.620000    6.880000
  Q      6.470000    3.440000    5.590000
  Q      6.340000    3.560000    6.430000
  Q      6.010000   20.660000   11.730000
  Q      5.640000   19.440000   12.430000
  Q      6.180000   19.940000   12.110000
  Q      1.370000   10.400000   12.740000
  Q      0.490000   11.610000   12.120000
  Q      0.780000   10.810000   12.240000
  Q     17.090000   10.360000    6.370000
  Q     16.790000   11.810000    6.100000
  Q     16.880000   11.140000    6.580000
  Q     15.410000   20.590000   12.050000
  Q     15.070000   21.560000   13.130000
  Q     14.990000   21.220000   12.400000
  Q     14.900000   18.790000   13.470000
  Q     15.430000   19.080000   14.930000
  Q     14.900000   18.760000   14.320000
  Q      5.220000   13.670000    7.990000
  Q      5.930000   13.660000    6.590000
  Q      5.780000   13.390000    7.380000
  Q     18.230000    5.890000   15.990000
  Q     17.070000    5.840000   14.870000
  Q     17.460000    5.680000   15.620000
  Q     16.230000   16.810000    7.130000
  Q     15.740000   17.900000    6.110000
  Q     16.230000   17.550000    6.700000
  Q      7.310000   14.770000   16.920000
  Q      7.510000   15.130000   18.440000
  Q      7.460000   14.650000   17.740000
  Q     10.590000    1.200000   16.050000
  Q     11.820000    1.640000   16.610000
  Q     11.110000    1.350000   16.680000
  Q     14.480000    2.630000   10.230000
  Q     13.850000    4.080000   10.280000
  Q     13.930000    3.260000   10.500000
  Q     16.190000    3.970000    5.310000
  Q     17.140000    4.500000    6.480000
  Q     16.650000    4.520000    5.770000
  Q     19.750000   12.180000    5.160000
  Q     18.750000   12.460000    3.930000
  Q     19.060000   12.460000    4.730000
  Q     17.050000    6.350000   19.550000
  Q     16.330000    5.800000   18.340000
  Q     16.960000    5.850000   18.900000
  Q     15.000000    4.680000    3.410000
  Q     16.410000    5.040000    2.940000
  Q     15.730000    4.580000    2.970000
  Q      3.360000   14.920000    5.740000
  Q      4.060000   13.690000    5.260000
  Q      3.990000   14.510000    5.340000
  Q     11.830000   11.420000    4.650000
  Q     11.410000   12.700000    4.030000
  Q     11.260000   11.990000    4.410000
  Q      7.530000    8.450000    0.660000
  Q      6.030000    8.240000    1.220000
  Q      6.700000    8.210000    0.660000
  Q     19.410000    9.860000   11.050000
  Q     20.210000   10.310000   12.340000
  Q     19.540000   10.000000   11.900000
  Q      3.550000   16.930000   15.610000
  Q      4.470000   17.250000   14.440000
  Q      4.240000   16.890000   15.140000
  Q     16.820000    7.480000    1.500000
  Q     15.550000    7.110000    2.190000
  Q     16.400000    7.180000    2.120000
  Q      9.320000   12.310000    3.500000
  Q      9.130000   12.720000    2.030000
  Q      8.840000   12.460000    2.820000
  Q     20.170000   15.120000    6.750000
  Q     20.120000   13.940000    7.630000
  Q     20.420000   14.370000    7.000000
  Q     12.790000    5.920000    8.100000
  Q     13.070000    5.460000    6.600000
  Q     12.710000    5.900000    7.240000
  Q      4.660000   12.130000    3.980000
  Q      3.930000   11.150000    5.130000
  Q      4.080000   11.850000    4.600000
  Q     15.170000    1.330000    5.480000
  Q     14.860000    2.610000    6.220000
  Q     15.370000    2.000000    5.940000
  Q     11.380000   19.960000    4.570000
  Q     12.180000   18.740000    3.790000
  Q     11.600000   19.120000    4.310000
  Q      6.160000   15.430000   15.000000
  Q      6.170000   13.850000   14.790000
  Q      6.520000   14.640000   14.900000
  Q      4.910000    0.310000   10.450000
  Q      5.990000    1.230000   10.150000
  Q      5.440000    0.840000   10.640000
  Q     17.520000    7.260000   12.750000
  Q     18.200000    8.660000   12.790000
  Q     17.920000    7.960000   13.100000
  Q     15.140000   13.560000   10.720000
  Q     16.400000   13.250000   11.630000
  Q     15.590000   13.440000   11.460000
  Q      9.610000    9.950000    0.140000
  Q      9.870000    8.560000   -0.200000
  Q      9.570000    9.140000    0.300000
  Q      7.660000   15.990000    9.080000
  Q      7.310000   17.450000    8.900000
  Q      7.660000   16.720000    8.690000
  Q      3.820000    5.780000   19.230000
  Q      4.160000    5.500000   17.750000
  Q      3.800000    5.330000   18.480000
  Q      5.780000    3.090000   13.260000
  Q      6.450000    3.690000   14.430000
  Q      5.850000    3.240000   14.060000
  Q     17.950000   12.630000    9.590000
  Q     17.600000   12.250000    8.040000
  Q     17.950000   12.690000    8.690000
  Q      9.780000    4.790000    7.100000
  Q     10.770000    5.990000    6.990000
  Q     10.000000    5.600000    6.980000
  Q     16.420000   15.630000    2.570000
  Q     15.830000   14.920000    3.780000
  Q     16.080000   15.580000    3.320000
  Q      4.290000   12.020000    7.610000
  Q      3.760000   11.460000    8.940000
  Q      3.900000   11.450000    8.100000
  Q      6.310000    9.790000    2.830000
  Q      7.510000   10.810000    2.670000
  Q      7.130000   10.040000    2.700000
  Q      4.490000    8.540000   19.540000
  Q      3.290000    8.200000   20.400000
  Q      3.700000    8.260000   19.680000
  Q     17.590000    7.680000    7.680000
  Q     17.660000    8.380000    9.010000
  Q     17.910000    7.810000    8.440000
  Q     14.070000   16.270000    3.620000
  Q     12.950000   16.730000    2.790000
  Q     13.330000   16.550000    3.510000
  Q      8.000000   15.210000    1.170000
  Q      6.720000   16.000000    1.210000
  Q      7.200000   15.340000    0.960000
  Q     11.290000    0.760000   14.080000
  Q     10.480000    1.790000   13.400000
  Q     11.130000    1.520000   13.840000
  Q     10.830000   11.180000   20.310000
  Q      9.510000   11.840000   20.040000
  Q     10.090000   11.450000   20.510000
  Q      6.670000    4.120000   17.810000
  Q      6.660000    5.290000   18.710000
  Q      6.870000    4.890000   18.050000
  Q     11.610000   19.820000   14.430000
  Q     12.500000   20.220000   13.200000
  Q     12.170000   20.290000   13.980000
  Q      9.770000    6.740000   20.030000
  Q     10.230000    7.620000   18.880000
  Q     10.150000    7.440000   19.680000
  Q      2.670000   11.250000   11.350000
  Q      4.120000   11.580000   11.130000
  Q      3.380000   11.360000   10.880000
  Q     15.280000   11.690000   12.000000
  Q     16.170000   11.000000   13.030000
  Q     15.510000   11.040000   12.490000
  Q     10.000000    3.080000    8.240000
  Q      9.490000    2.100000    7.090000
  Q      9.910000    2.790000    7.420000
  Q      5.410000    7.530000   11.490000
  Q      4.460000    8.450000   10.620000
  Q      4.780000    8.100000   11.350000
  Q      7.950000   20.200000   12.450000
  Q      8.670000   20.930000   13.550000
  Q      8.600000   20.530000   12.830000
  Q     19.120000   14.810000    4.960000
  Q     18.230000   16.060000    4.990000
  Q     18.960000   15.640000    5.020000
  Q     13.960000   12.150000    2.230000
  Q     12.830000   11.300000    2.130000
  Q     13.180000   12.050000    2.110000
  Q     13.550000   15.200000   20.670000
  Q     12.350000   14.370000   21.210000
  Q     13.050000   14.530000   20.710000
  Q     13.560000    3.080000   15.410000
  Q     13.140000    3.350000   16.810000
  Q     13.300000    2.860000   16.160000
  Q     13.200000    1.730000    7.210000
  Q     12.020000    2.800000    7.490000
  Q     12.780000    2.480000    7.160000
  Q     14.050000    6.980000    5.530000
  Q     15.540000    6.380000    5.690000
  Q     14.890000    6.970000    5.710000
  Q      8.200000    1.830000    9.450000
  Q      7.360000    2.810000    8.660000
  Q      7.520000    2.310000    9.310000
  Q     11.750000   16.580000    0.050000
  Q     11.030000   16.070000    1.300000
  Q     11.660000   16.460000    0.900000
  Q      3.650000   12.740000   21.270000
  Q      3.100000   12.080000   19.950000
  Q      3.400000   12.080000   20.790000
  Q      6.520000    3.110000   11.030000
  Q      6.890000    4.530000   11.710000
  Q      6.540000    3.720000   11.620000
  Q     17.810000   14.990000   16.130000
  Q     18.810000   14.120000   16.900000
  Q     18.520000   14.860000   16.580000
  Q     16.180000    7.170000   10.530000
  Q     16.840000    6.020000    9.620000
  Q     16.320000    6.390000   10.220000
  Q      1.010000    9.120000   11.140000
  Q      1.610000    7.860000   11.420000
  Q      1.250000    8.370000   10.940000
  Q      7.550000   13.340000    4.090000
  Q      7.500000   14.620000    4.810000
  Q      7.290000   13.860000    4.680000
  Q      1.220000   11.910000    8.800000
  Q     -0.180000   11.160000    8.910000
  Q      0.360000   11.820000    9.000000
  Q     20.830000   10.690000   15.310000
  Q     22.330000   11.140000   15.480000
  Q     21.490000   11.250000   15.440000
  Q      3.180000    3.130000   14.260000
  Q      1.810000    3.880000   14.410000
  Q      2.590000    3.760000   14.140000
  Q      4.270000    5.250000    7.750000
  Q      3.970000    4.280000    8.940000
  Q      3.830000    4.590000    8.150000
  Q     10.660000   18.100000   15.710000
  Q      9.520000   17.740000   14.800000
  Q     10.050000   18.270000   15.180000
  Q     15.430000    3.280000   17.330000
  Q     16.500000    3.920000   16.450000
  Q     16.060000    3.280000   16.780000
  Q     11.540000    2.750000   10.090000
  Q     10.380000    3.880000   10.150000
  Q     10.740000    3.090000   10.060000
  Q     16.970000   13.590000    5.070000
  Q     16.010000   12.820000    4.070000
  Q     16.200000   13.350000    4.730000
  Q     16.960000    4.470000   12.900000
  Q     16.370000    5.630000   11.970000
  Q     16.710000    5.280000   12.690000
  Q     15.570000   14.540000    7.470000
  Q     16.940000   14.270000    7.880000
  Q     16.390000   14.700000    7.470000
  Q      6.520000   17.170000   16.820000
  Q      7.050000   17.480000   15.420000
  Q      7.090000   17.390000   16.260000
  Q      4.540000   17.290000    7.400000
  Q      3.120000   17.350000    8.020000
  Q      3.950000   17.170000    8.000000
  Q     11.790000   17.480000   13.660000
  Q     11.610000   17.830000   12.130000
  Q     11.770000   17.310000   12.800000
  Q      8.150000    5.010000   20.160000
  Q      9.260000    5.170000   21.210000
  Q      8.900000    5.200000   20.440000
  Q      7.350000   19.690000    8.800000
  Q      6.880000   19.590000   10.310000
  Q      7.320000   19.360000    9.590000
  Q     21.030000   14.050000   12.950000
  Q     20.580000   13.160000   14.200000
  Q     20.570000   13.830000   13.640000
  Q      6.170000   14.110000   11.960000
  Q      5.000000   14.950000   12.220000
  Q      5.670000   14.750000   11.780000
  Q      0.660000    7.380000    9.480000
  Q      0.690000    6.580000    8.190000
  Q      0.350000    7.110000    8.730000
  Q     10.030000    2.180000   18.230000
  Q      9.420000    3.570000   18.360000
  Q      9.560000    2.790000   18.600000
  Q     13.400000    6.260000   20.610000
  Q     12.020000    6.980000   20.300000
  Q     12.560000    6.300000   20.470000
  Q     14.790000    9.710000    4.100000
  Q     15.740000    8.730000    3.410000
  Q     15.490000    9.450000    3.730000
  Q      1.490000    8.310000   15.690000
  Q      2.340000    7.090000   15.440000
  Q      1.960000    7.780000   15.220000
  Q     18.500000    4.470000    8.610000
  Q     17.100000    3.850000    8.650000
  Q     17.690000    4.390000    8.410000
  Q     15.960000   11.680000    1.070000
  Q     15.800000   10.860000    2.490000
  Q     15.950000   11.530000    1.930000
  Q     17.200000   12.200000   14.550000
  Q     17.340000   11.050000   15.390000
  Q     17.400000   11.430000   14.660000
  Q      9.130000   15.360000   13.700000
  Q     10.550000   15.540000   13.480000
  Q      9.910000   15.070000   13.660000
  Q      4.690000    7.860000    3.230000
  Q      3.840000    8.310000    1.970000
  Q      4.550000    8.200000    2.470000
  Q     16.160000    9.730000   10.760000
  Q     15.520000    8.990000    9.550000
  Q     16.130000    9.170000   10.120000
  Q     15.530000   16.120000   17.960000
  Q     16.380000   17.320000   17.760000
  Q     15.760000   16.910000   18.130000
  Q      2.540000    9.180000    6.030000
  Q      3.820000    8.560000    5.520000
  Q      3.360000    9.160000    5.870000
  Q     12.770000    9.430000    5.010000
  Q     13.410000   10.320000    5.960000
  Q     13.230000   10.080000    5.200000
  Q     11.130000    3.740000    4.250000
  Q     11.460000    2.770000    5.340000
  Q     11.400000    3.020000    4.570000
  Q      6.230000    9.650000   21.080000
  Q      4.970000   10.470000   20.970000
  Q      5.680000   10.110000   20.670000
  Q      2.290000    5.870000   13.040000
  Q      3.210000    6.760000   12.250000
  Q      2.570000    6.280000   12.330000
  Q     15.620000   13.760000   18.510000
  Q     14.280000   14.180000   18.040000
  Q     15.090000   14.200000   18.030000
  Q     19.250000    8.850000   14.650000
  Q     19.980000    8.420000   15.890000
  Q     19.880000    8.880000   15.190000
  Q      9.200000   16.950000   16.880000
  Q      9.820000   15.550000   16.780000
  Q      9.760000   16.340000   17.010000
  Q      8.030000   17.410000   12.680000
  Q      7.340000   16.160000   13.060000
  Q      7.800000   16.820000   13.220000
  Q     13.040000    4.080000    4.170000
  Q     13.100000    5.680000    3.960000
  Q     13.370000    4.890000    4.270000
  Q     15.470000   18.930000   10.640000
  Q     16.480000   18.230000   11.520000
  Q     15.750000   18.630000   11.360000
  Q     18.730000   14.470000   10.280000
  Q     18.390000   15.460000   11.390000
  Q     18.750000   15.220000   10.680000
  Q     13.810000   16.140000   12.930000
  Q     14.370000   14.780000   12.300000
  Q     14.050000   15.300000   12.940000
  Q     17.370000   11.620000   17.580000
  Q     16.830000   10.100000   17.290000
  Q     16.810000   10.970000   17.450000
  Q     15.910000   19.440000    4.000000
  Q     14.580000   18.580000    3.890000
  Q     15.090000   19.180000    4.230000
  Q     16.660000   15.790000   13.260000
  Q     17.680000   16.920000   13.580000
  Q     17.270000   16.360000   13.100000
  Q      4.820000   14.660000    9.990000
  Q      4.270000   15.410000    8.790000
  Q      4.330000   14.760000    9.320000
  Q      8.510000    5.700000    1.930000
  Q      9.160000    7.080000    1.680000
  Q      9.140000    6.240000    1.830000
  Q      8.300000    5.450000   14.310000
  Q      8.650000    4.040000   13.710000
  Q      8.310000    4.590000   14.260000
  Q      3.960000   11.690000   14.490000
  Q      4.130000   12.770000   13.600000
  Q      4.420000   12.160000   14.020000
  Q      4.910000   13.560000   17.160000
  Q      4.370000   14.990000   16.740000
  Q      4.380000   14.130000   16.760000
  Q     11.910000    4.940000   19.040000
  Q     11.200000    4.470000   17.740000
  Q     11.840000    4.540000   18.270000
  Q      7.890000    6.180000   11.100000
  Q      7.400000    6.910000   12.460000
  Q      7.330000    6.500000   11.680000
  Q      9.350000    0.060000   11.280000
  Q     10.620000    0.340000   10.440000
  Q      9.820000    0.130000   10.590000
  Q      1.240000   12.650000   18.470000
  Q      2.630000   13.000000   17.770000
  Q      2.130000   12.630000   18.340000
  Q     15.600000   14.700000   14.530000
  Q     15.430000   14.060000   15.820000
  Q     15.890000   14.310000   15.170000
  Q     15.910000   19.540000    7.800000
  Q     16.550000   20.780000    8.170000
  Q     15.980000   20.220000    8.250000
  Q     13.140000    6.410000    2.020000
  Q     13.100000    7.970000    2.620000
  Q     13.350000    7.110000    2.550000
  Q     12.370000   -0.660000   10.940000
  Q     13.260000    0.520000   11.170000
  Q     12.630000    0.100000   10.780000
  Q      8.000000    9.550000    4.210000
  Q      8.500000   10.110000    5.550000
  Q      8.370000    9.520000    4.970000
  Q     13.020000   13.980000    5.170000
  Q     14.540000   13.930000    5.420000
  Q     13.730000   13.840000    5.630000
  Q      9.270000    4.720000   16.080000
  Q      8.860000    5.090000   17.390000
  Q      9.430000    4.920000   16.870000
  Q      2.870000   15.060000   13.270000
  Q      3.690000   14.580000   14.430000
  Q      3.540000   14.730000   13.620000
  Q     11.600000    9.970000    3.060000
  Q     11.170000    9.350000    1.740000
  Q     11.730000    9.610000    2.300000
  Q      4.300000   17.930000    9.510000
  Q      3.840000   18.530000   10.820000
  Q      4.300000   18.550000   10.090000
  Q     10.550000   12.810000   16.340000
  Q     10.330000   13.920000   15.260000
  Q     10.680000   13.580000   15.950000
  Q      1.060000   15.400000    8.960000
  Q      2.420000   15.150000    9.650000
  Q      1.630000   15.450000    9.600000
  Q     15.240000    8.430000   16.850000
  Q     16.500000    7.600000   16.510000
  Q     16.040000    8.290000   16.610000
  Q      5.710000   20.350000    6.640000
  Q      6.420000   19.150000    6.320000
  Q      6.380000   19.930000    6.520000
  Q     11.050000   16.910000   19.040000
  Q     10.160000   16.090000   19.900000
  Q     10.820000   16.590000   19.760000
  Q      4.040000    6.030000    4.400000
  Q      5.160000    6.480000    5.400000
  Q      4.650000    6.540000    4.710000
  Q     14.400000    5.170000   16.390000
  Q     13.660000    4.970000   17.860000
  Q     14.300000    5.180000   17.290000
  Q     15.650000   10.240000   19.200000
  Q     14.260000    9.860000   19.600000
  Q     15.080000    9.870000   19.700000
  Q     12.280000    9.410000   18.820000
  Q     12.520000   10.870000   18.490000
  Q     12.490000   10.200000   19.000000
  Q      4.360000    3.960000   11.160000
  Q      2.840000    4.440000   11.330000
  Q      3.490000    4.000000   11.000000
  Q      3.680000    9.500000    8.610000
  Q      2.640000    8.660000    9.180000
  Q      3.420000    8.800000    8.930000
  Q     12.350000   18.990000    6.020000
  Q     12.670000   19.710000    7.360000
  Q     12.570000   19.060000    6.850000
  Q     14.300000    9.350000    7.730000
  Q     14.380000    7.830000    7.540000
  Q     14.170000    8.560000    7.940000
  Q     19.360000   11.520000   16.920000
  Q     19.610000   12.170000   18.200000
  Q     19.240000   12.110000   17.470000
  Q     18.550000   13.340000   12.190000
  Q     18.730000   11.880000   11.710000
  Q     18.380000   12.650000   11.720000
  Q     14.680000   11.340000   20.770000
  Q     14.220000   12.700000   21.130000
  Q     14.790000   12.120000   21.030000
  Q      6.820000   16.610000    6.900000
  Q      5.560000   16.350000    5.910000
  Q      6.140000   16.810000    6.390000
  Q      4.620000    6.410000   15.540000
  Q      3.680000    5.130000   15.160000
  Q      3.920000    5.880000   15.530000
  Q      9.290000   19.640000    8.300000
  Q      9.410000   20.930000    8.810000
  Q      9.370000   20.450000    8.210000
  Q      5.570000    5.470000   20.760000
  Q      6.250000    6.850000   21.010000
  Q      6.010000    6.190000   20.540000
  Q      7.380000   15.870000   20.630000
  Q      7.860000   17.010000   19.790000
  Q      7.460000   16.320000   19.930000
  Q     12.150000   14.520000   15.910000
  Q     13.400000   14.770000   14.880000
  Q     12.880000   14.930000   15.540000
  Q     10.580000   15.150000    4.970000
  Q     11.970000   15.570000    4.360000
  Q     11.300000   15.080000    4.440000
  Q     18.290000    8.560000    5.030000
  Q     16.850000    8.290000    5.170000
  Q     17.600000    8.450000    5.480000
  Q      2.660000   11.150000   16.920000
  Q      3.020000    9.990000   15.990000
  Q      2.860000   10.780000   16.170000
  Q      3.990000   12.540000    1.600000
  Q      5.490000   12.590000    1.630000
  Q      4.730000   12.300000    1.850000
  Q     13.240000   18.050000   15.030000
  Q     12.620000   16.900000   15.860000
  Q     12.620000   17.670000   15.480000
  Q      0.600000    9.310000   18.150000
  Q      2.020000    8.840000   18.380000
  Q      1.300000    8.910000   17.940000
  Q      9.860000   18.430000    5.160000
  Q      9.180000   19.270000    6.070000
  Q      9.270000   18.530000    5.700000
  Q      2.640000    8.820000   13.710000
  Q      3.490000    9.350000   12.510000
  Q      2.920000    9.390000   13.110000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.594905   18.538213   22.563330
   1 H     1.0000    0     1.008   19.010645   16.572898   22.128693
   2 H     1.0000    0     1.008   16.988638   19.067337   21.391700
   3 C     6.0000    0    12.011   21.032652   20.031097   22.544433
   4 H     1.0000    0     1.008   20.560220   21.901926   23.508193
   5 H     1.0000    0     1.008   22.166488   18.878364   23.886138
   6 C     6.0000    0    12.011   21.977515   20.390145   19.861022
   7 H     1.0000    0     1.008   21.788542   18.538213   18.708289
   8 H     1.0000    0     1.008   23.961727   20.900371   20.106686
   9 C     6.0000    0    12.011   20.598015   22.620022   18.519316
  10 H     1.0000    0     1.008   21.070446   24.377467   19.539768
  11 H     1.0000    0     1.008   18.632700   22.204282   18.632700
  12 O     8.0000    0    15.999   21.202727   22.771200   15.892597
  13 H     1.0000    0     1.008   21.240522   21.032652   15.231193
  14 O     8.0000    0    15.999   17.536659   18.273652   25.057769
  15 H     1.0000    0     1.008   17.272097   19.993302   25.700275
  16 O     8.0000    0    15.999   15.287884   18.972850   31.804091
  17 H     1.0000    0     1.008   13.568234   18.424830   32.106447
  18 H     1.0000    0     1.008   15.117809   19.879919   30.103337
  19 O     8.0000    0    15.999   20.352350   28.610454   15.287884
  20 H     1.0000    0     1.008   21.599570   29.706495   15.835905
  21 H     1.0000    0     1.008   21.089344   26.985289   15.703624
  22 O     8.0000    0    15.999   16.308337   15.722521   16.780768
  23 H     1.0000    0     1.008   15.325679   17.309891   16.724076
  24 H     1.0000    0     1.008   15.873700   14.966631   15.250090
  25 O     8.0000    0    15.999   23.848344   19.331898   28.534865
  26 H     1.0000    0     1.008   25.133358   18.500419   27.608899
  27 H     1.0000    0     1.008   24.660926   20.786987   29.328550
  28 O     8.0000    0    15.999   21.958618   11.092692   22.431049
  29 H     1.0000    0     1.008   22.204282    9.543117   23.224734
  30 H     1.0000    0     1.008   21.410597   12.169836   23.697166
  31 O     8.0000    0    15.999   21.523981   14.116254   27.098673
  32 H     1.0000    0     1.008   21.694056   15.968186   27.457721
  33 H     1.0000    0     1.008   23.016864   13.435953   27.797871
  34 O     8.0000    0    15.999   16.327234   22.620022   12.547782
  35 H     1.0000    0     1.008   15.212295   23.659371   11.602918
  36 H     1.0000    0     1.008   17.971296   23.432604   12.396603
  37 O     8.0000    0    15.999   19.369693   15.174501   32.333214
  38 H     1.0000    0     1.008   19.709844   14.002871   30.859228
  39 H     1.0000    0     1.008   17.952398   16.176056   31.652913
  40 O     8.0000    0    15.999   17.196508   29.612009   11.111590
  41 H     1.0000    0     1.008   17.782323   29.441933   12.812343
  42 H     1.0000    0     1.008   16.894152   31.558426   11.168281
  43 O     8.0000    0    15.999   11.621816   20.276761   21.183830
  44 H     1.0000    0     1.008   11.999761   20.333453   19.388590
  45 H     1.0000    0     1.008   10.960412   18.519316   21.486186
  46 O     8.0000    0    15.999   25.889248   30.613563   14.550891
  47 H     1.0000    0     1.008   25.681378   29.555317   13.076905
  48 H     1.0000    0     1.008   26.059323   32.408803   14.078460
  49 O     8.0000    0    15.999   13.511542   20.125583   16.346131
  50 H     1.0000    0     1.008   14.664275   21.448392   15.590241
  51 H     1.0000    0     1.008   12.094247   20.087789   15.174501
  52 O     8.0000    0    15.999   15.136706   13.908384   26.664036
  53 H     1.0000    0     1.008   13.965076   14.229638   28.062433
  54 H     1.0000    0     1.008   16.157158   15.382371   26.116015
  55 O     8.0000    0    15.999   26.512858   21.996412   31.690707
  56 H     1.0000    0     1.008   28.289200   21.769645   31.974166
  57 H     1.0000    0     1.008   25.964837   23.508193   32.597776
  58 O     8.0000    0    15.999    9.807679   12.528884   14.437508
  59 H     1.0000    0     1.008    8.787227   13.832795   15.287884
  60 H     1.0000    0     1.008   11.546227   13.209186   14.210741
  61 O     8.0000    0    15.999   26.323885   10.828131   27.363234
  62 H     1.0000    0     1.008   27.212056   12.188734   26.437269
  63 H     1.0000    0     1.008   25.549097    9.675398   26.153810
  64 O     8.0000    0    15.999   11.621816   13.379261   31.104892
  65 H     1.0000    0     1.008   11.338357   14.758761   32.276522
  66 H     1.0000    0     1.008   12.415501   11.810788   31.804091
  67 O     8.0000    0    15.999   20.503529   33.882790   16.591795
  68 H     1.0000    0     1.008   19.256309   32.578879   16.232747
  69 H     1.0000    0     1.008   21.429494   33.996173   14.985528
  70 O     8.0000    0    15.999   14.361919   13.303672   12.113145
  71 H     1.0000    0     1.008   15.741419   12.113145   12.264323
  72 H     1.0000    0     1.008   14.815453   14.702069   10.941514
  73 O     8.0000    0    15.999   25.076666   15.268987   32.975721
  74 H     1.0000    0     1.008   24.755412   16.043775   31.388351
  75 H     1.0000    0     1.008   25.549097   13.549336   32.711159
  76 O     8.0000    0    15.999   15.854802   26.342782   18.084679
  77 H     1.0000    0     1.008   17.385480   26.909700   17.253200
  78 H     1.0000    0     1.008   14.513097   26.002632   16.837460
  79 O     8.0000    0    15.999   21.146035   17.253200   14.361919
  80 H     1.0000    0     1.008   22.714508   16.931946   15.174501
  81 H     1.0000    0     1.008   19.785433   16.705179   15.420165
  82 O     8.0000    0    15.999   17.196508   23.205837   34.260735
  83 H     1.0000    0     1.008   16.308337   24.566440   33.372564
  84 H     1.0000    0     1.008   16.346131   21.694056   33.523742
  85 O     8.0000    0    15.999   28.100228   15.968186   26.456166
  86 H     1.0000    0     1.008   29.819878   16.176056   27.098673
  87 H     1.0000    0     1.008   28.100228   17.290994   25.190049
  88 O     8.0000    0    15.999   10.582466   18.311446   33.221385
  89 H     1.0000    0     1.008    9.750987   19.520871   32.276522
  90 H     1.0000    0     1.008   10.847028   18.953953   34.978831
  91 O     8.0000    0    15.999   17.933501   10.299007   19.086234
  92 H     1.0000    0     1.008   17.706734   11.678508   17.895706
  93 H     1.0000    0     1.008   19.331898   11.017103   20.125583
  94 O     8.0000    0    15.999   26.286091   21.656261   13.927282
  95 H     1.0000    0     1.008   28.081330   21.505083   13.549336
  96 H     1.0000    0     1.008   25.870351   23.243631   13.114699
  97 O     8.0000    0    15.999   24.509748    6.840809   24.717618
  98 H     1.0000    0     1.008   25.473508    6.311685   23.300323
  99 H     1.0000    0     1.008   23.394810    5.347925   25.095563
 100 O     8.0000    0    15.999   26.890803   25.832556   17.706734
 101 H     1.0000    0     1.008   26.342782   27.476618   17.064227
 102 H     1.0000    0     1.008   26.078221   24.490851   16.780768
 103 O     8.0000    0    15.999   14.550891   24.358570   22.808994
 104 H     1.0000    0     1.008   15.457960   24.982179   21.297214
 105 H     1.0000    0     1.008   13.757206   22.790097   22.279871
 106 O     8.0000    0    15.999   25.397919   10.676953   18.103576
 107 H     1.0000    0     1.008   27.193159   11.262768   18.368138
 108 H     1.0000    0     1.008   24.264084   11.224973   19.520871
 109 O     8.0000    0    15.999   14.494199   22.393255   27.873460
 110 H     1.0000    0     1.008   15.136706   23.678268   26.777419
 111 H     1.0000    0     1.008   12.812343   22.204282   27.230954
 112 Q     0.6645    0     0.000   21.467289   25.190049   34.128454
 113 Q     0.6645    0     0.000   23.168042   25.624686   36.339434
 114 Q    -1.3290    0     0.000   22.808994   25.057769   34.941036
 115 Q     0.6645    0     0.000   20.220070   24.396364    0.056692
 116 Q     0.6645    0     0.000   22.109796   24.547542    2.154288
 117 Q    -1.3290    0     0.000   20.957063   25.114460    1.228322
 118 Q     0.6645    0     0.000   17.801220    5.007774   21.750748
 119 Q     0.6645    0     0.000   15.306782    4.403062   23.262529
 120 Q    -1.3290    0     0.000   16.856357    4.875493   23.054659
 121 Q     0.6645    0     0.000   19.105131   10.450186    9.373042
 122 Q     0.6645    0     0.000   19.256309   10.620261    6.273891
 123 Q    -1.3290    0     0.000   19.690946   10.261213    7.804569
 124 Q     0.6645    0     0.000   20.919268   14.059562    8.673843
 125 Q     0.6645    0     0.000   21.448392   15.552446   11.073795
 126 Q    -1.3290    0     0.000   21.769645   14.928836    9.656501
 127 Q     0.6645    0     0.000   19.596460   37.359886   21.561775
 128 Q     0.6645    0     0.000   20.786987   35.810310   19.501974
 129 Q    -1.3290    0     0.000   20.768090   36.509509   20.919268
 130 Q     0.6645    0     0.000   37.208708   17.404378   15.968186
 131 Q     0.6645    0     0.000   39.495276   16.799665   17.366583
 132 Q    -1.3290    0     0.000   38.455927   17.782323   16.799665
 133 Q     0.6645    0     0.000   17.479967   31.445043    5.234541
 134 Q     0.6645    0     0.000   19.237412   29.101782    5.801459
 135 Q    -1.3290    0     0.000   18.179165   29.989954    4.969980
 136 Q     0.6645    0     0.000   10.658055   22.827892   37.076427
 137 Q     0.6645    0     0.000   12.056453   24.453056   35.205598
 138 Q    -1.3290    0     0.000   10.865925   23.564885   35.696927
 139 Q     0.6645    0     0.000   10.620261    6.840809   13.001316
 140 Q     0.6645    0     0.000   12.226528    6.500658   10.563569
 141 Q    -1.3290    0     0.000   11.980864    6.727425   12.150939
 142 Q     0.6645    0     0.000   11.357254   39.041742   22.166488
 143 Q     0.6645    0     0.000   10.658055   36.736276   23.489296
 144 Q    -1.3290    0     0.000   11.678508   37.681139   22.884583
 145 Q     0.6645    0     0.000    2.588925   19.653152   24.075111
 146 Q     0.6645    0     0.000    0.925966   21.939720   22.903481
 147 Q    -1.3290    0     0.000    1.473986   20.427940   23.130248
 148 Q     0.6645    0     0.000   32.295420   19.577563   12.037555
 149 Q     0.6645    0     0.000   31.728502   22.317666   11.527329
 150 Q    -1.3290    0     0.000   31.898577   21.051549   12.434398
 151 Q     0.6645    0     0.000   29.120680   38.909461   22.771200
 152 Q     0.6645    0     0.000   28.478173   40.742495   24.812104
 153 Q    -1.3290    0     0.000   28.326995   40.099989   23.432604
 154 Q     0.6645    0     0.000   28.156919   35.507954   25.454611
 155 Q     0.6645    0     0.000   29.158474   36.055975   28.213611
 156 Q    -1.3290    0     0.000   28.156919   35.451262   27.060878
 157 Q     0.6645    0     0.000    9.864370   25.832556   15.098912
 158 Q     0.6645    0     0.000   11.206076   25.813659   12.453295
 159 Q    -1.3290    0     0.000   10.922617   25.303433   13.946179
 160 Q     0.6645    0     0.000   34.449707   11.130487   30.216721
 161 Q     0.6645    0     0.000   32.257625   11.036001   28.100228
 162 Q    -1.3290    0     0.000   32.994618   10.733644   29.517522
 163 Q     0.6645    0     0.000   30.670255   31.766296   13.473747
 164 Q     0.6645    0     0.000   29.744289   33.826098   11.546227
 165 Q    -1.3290    0     0.000   30.670255   33.164694   12.661165
 166 Q     0.6645    0     0.000   13.813898   27.911255   31.974166
 167 Q     0.6645    0     0.000   14.191843   28.591556   34.846550
 168 Q    -1.3290    0     0.000   14.097357   27.684488   33.523742
 169 Q     0.6645    0     0.000   20.012200    2.267671   30.330104
 170 Q     0.6645    0     0.000   22.336563    3.099151   31.388351
 171 Q    -1.3290    0     0.000   20.994857    2.551130   31.520632
 172 Q     0.6645    0     0.000   27.363234    4.969980   19.331898
 173 Q     0.6645    0     0.000   26.172707    7.710083   19.426385
 174 Q    -1.3290    0     0.000   26.323885    6.160507   19.842124
 175 Q     0.6645    0     0.000   30.594666    7.502213   10.034446
 176 Q     0.6645    0     0.000   32.389906    8.503768   12.245425
 177 Q    -1.3290    0     0.000   31.463940    8.541562   10.903720
 178 Q     0.6645    0     0.000   37.322091   23.016864    9.750987
 179 Q     0.6645    0     0.000   35.432365   23.545988    7.426624
 180 Q    -1.3290    0     0.000   36.018180   23.545988    8.938405
 181 Q     0.6645    0     0.000   32.219831   11.999761   36.944146
 182 Q     0.6645    0     0.000   30.859228   10.960412   34.657577
 183 Q    -1.3290    0     0.000   32.049755   11.054898   35.715824
 184 Q     0.6645    0     0.000   28.345892    8.843918    6.443966
 185 Q     0.6645    0     0.000   31.010406    9.524220    5.555795
 186 Q    -1.3290    0     0.000   29.725392    8.654946    5.612487
 187 Q     0.6645    0     0.000    6.349480   28.194714   10.847028
 188 Q     0.6645    0     0.000    7.672288   25.870351    9.939959
 189 Q    -1.3290    0     0.000    7.540007   27.419926   10.091138
 190 Q     0.6645    0     0.000   22.355460   21.580672    8.787227
 191 Q     0.6645    0     0.000   21.561775   23.999522    7.615596
 192 Q    -1.3290    0     0.000   21.278316   22.657816    8.333692
 193 Q     0.6645    0     0.000   14.229638   15.968186    1.247219
 194 Q     0.6645    0     0.000   11.395049   15.571343    2.305466
 195 Q    -1.3290    0     0.000   12.661165   15.514652    1.247219
 196 Q     0.6645    0     0.000   36.679584   18.632700   20.881474
 197 Q     0.6645    0     0.000   38.191365   19.483076   23.319220
 198 Q    -1.3290    0     0.000   36.925249   18.897261   22.487741
 199 Q     0.6645    0     0.000    6.708528   31.993063   29.498625
 200 Q     0.6645    0     0.000    8.447076   32.597776   27.287645
 201 Q    -1.3290    0     0.000    8.012439   31.917474   28.610454
 202 Q     0.6645    0     0.000   31.785194   14.135151    2.834589
 203 Q     0.6645    0     0.000   29.385241   13.435953    4.138500
 204 Q    -1.3290    0     0.000   30.991509   13.568234    4.006219
 205 Q     0.6645    0     0.000   17.612248   23.262529    6.614041
 206 Q     0.6645    0     0.000   17.253200   24.037316    3.836144
 207 Q    -1.3290    0     0.000   16.705179   23.545988    5.329028
 208 Q     0.6645    0     0.000   38.115776   28.572659   12.755651
 209 Q     0.6645    0     0.000   38.021290   26.342782   14.418610
 210 Q    -1.3290    0     0.000   38.588208   27.155365   13.228083
 211 Q     0.6645    0     0.000   24.169597   11.187179   15.306782
 212 Q     0.6645    0     0.000   24.698721   10.317905   12.472192
 213 Q    -1.3290    0     0.000   24.018419   11.149384   13.681617
 214 Q     0.6645    0     0.000    8.806124   22.922378    7.521110
 215 Q     0.6645    0     0.000    7.426624   21.070446    9.694295
 216 Q    -1.3290    0     0.000    7.710083   22.393255    8.692740
 217 Q     0.6645    0     0.000   28.667145    2.513336   10.355699
 218 Q     0.6645    0     0.000   28.081330    4.932185   11.754097
 219 Q    -1.3290    0     0.000   29.045091    3.779452   11.224973
 220 Q     0.6645    0     0.000   21.505083   37.718934    8.636048
 221 Q     0.6645    0     0.000   23.016864   35.413468    7.162062
 222 Q    -1.3290    0     0.000   21.920823   36.131564    8.144720
 223 Q     0.6645    0     0.000   11.640713   29.158474   28.345892
 224 Q     0.6645    0     0.000   11.659610   26.172707   27.949050
 225 Q    -1.3290    0     0.000   12.321014   27.665591   28.156919
 226 Q     0.6645    0     0.000    9.278555    0.585815   19.747638
 227 Q     0.6645    0     0.000   11.319460    2.324363   19.180720
 228 Q    -1.3290    0     0.000   10.280110    1.587370   20.106686
 229 Q     0.6645    0     0.000   33.108002   13.719412   24.094008
 230 Q     0.6645    0     0.000   34.393016   16.365028   24.169597
 231 Q    -1.3290    0     0.000   33.863892   15.042220   24.755412
 232 Q     0.6645    0     0.000   28.610454   25.624686   20.257864
 233 Q     0.6645    0     0.000   30.991509   25.038871   21.977515
 234 Q    -1.3290    0     0.000   29.460830   25.397919   21.656261
 235 Q     0.6645    0     0.000   18.160268   18.802775    0.264562
 236 Q     0.6645    0     0.000   18.651597   16.176056   -0.377945
 237 Q    -1.3290    0     0.000   18.084679   17.272097    0.566918
 238 Q     0.6645    0     0.000   14.475302   30.216721   17.158713
 239 Q     0.6645    0     0.000   13.813898   32.975721   16.818563
 240 Q    -1.3290    0     0.000   14.475302   31.596221   16.421720
 241 Q     0.6645    0     0.000    7.218754   10.922617   36.339434
 242 Q     0.6645    0     0.000    7.861261   10.393494   33.542639
 243 Q    -1.3290    0     0.000    7.180959   10.072240   34.922139
 244 Q     0.6645    0     0.000   10.922617    5.839254   25.057769
 245 Q     0.6645    0     0.000   12.188734    6.973089   27.268748
 246 Q    -1.3290    0     0.000   11.054898    6.122713   26.569549
 247 Q     0.6645    0     0.000   33.920584   23.867241   18.122474
 248 Q     0.6645    0     0.000   33.259180   23.149145   15.193398
 249 Q    -1.3290    0     0.000   33.920584   23.980625   16.421720
 250 Q     0.6645    0     0.000   18.481522    9.051788   13.417056
 251 Q     0.6645    0     0.000   20.352350   11.319460   13.209186
 252 Q    -1.3290    0     0.000   18.897261   10.582466   13.190288
 253 Q     0.6645    0     0.000   31.029303   29.536419    4.856596
 254 Q     0.6645    0     0.000   29.914365   28.194714    7.143165
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 500 Q     0.6645    0     0.000   13.983973   13.058008   23.545988
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 505 Q     0.6645    0     0.000    2.343260   23.905036   34.903242
 506 Q     0.6645    0     0.000    4.969980   24.566440   33.580433
 507 Q    -1.3290    0     0.000    4.025117   23.867241   34.657577
 508 Q     0.6645    0     0.000   29.479728   27.778974   27.457721
 509 Q     0.6645    0     0.000   29.158474   26.569549   29.895467
 510 Q    -1.3290    0     0.000   30.027748   27.041981   28.667145
 511 Q     0.6645    0     0.000   30.065543   36.925249   14.739864
 512 Q     0.6645    0     0.000   31.274968   39.268509   15.439063
 513 Q    -1.3290    0     0.000   30.197824   38.210262   15.590241
 514 Q     0.6645    0     0.000   24.831001   12.113145    3.817247
 515 Q     0.6645    0     0.000   24.755412   15.061117    4.951082
 516 Q    -1.3290    0     0.000   25.227844   13.435953    4.818802
 517 Q     0.6645    0     0.000   23.375912   -1.247219   20.673604
 518 Q     0.6645    0     0.000   25.057769    0.982658   21.108241
 519 Q    -1.3290    0     0.000   23.867241    0.188973   20.371248
 520 Q     0.6645    0     0.000   15.117809   18.046885    7.955747
 521 Q     0.6645    0     0.000   16.062672   19.105131   10.487980
 522 Q    -1.3290    0     0.000   15.817008   17.990193    9.391939
 523 Q     0.6645    0     0.000   24.604234   26.418371    9.769884
 524 Q     0.6645    0     0.000   27.476618   26.323885   10.242316
 525 Q    -1.3290    0     0.000   25.945940   26.153810   10.639158
 526 Q     0.6645    0     0.000   17.517761    8.919507   30.386796
 527 Q     0.6645    0     0.000   16.742974    9.618706   32.862337
 528 Q    -1.3290    0     0.000   17.820117    9.297453   31.879680
 529 Q     0.6645    0     0.000    5.423514   28.459276   25.076666
 530 Q     0.6645    0     0.000    6.973089   27.552207   27.268748
 531 Q    -1.3290    0     0.000    6.689631   27.835666   25.738070
 532 Q     0.6645    0     0.000   21.920823   18.840570    5.782562
 533 Q     0.6645    0     0.000   21.108241   17.668939    3.288123
 534 Q    -1.3290    0     0.000   22.166488   18.160268    4.346370
 535 Q     0.6645    0     0.000    8.125822   33.882790   17.971296
 536 Q     0.6645    0     0.000    7.256548   35.016625   20.446837
 537 Q    -1.3290    0     0.000    8.125822   35.054420   19.067337
 538 Q     0.6645    0     0.000   19.936611   24.207392   30.878125
 539 Q     0.6645    0     0.000   19.520871   26.304988   28.837221
 540 Q    -1.3290    0     0.000   20.182275   25.662481   30.141132
 541 Q     0.6645    0     0.000    2.003110   29.101782   16.931946
 542 Q     0.6645    0     0.000    4.573137   28.629351   18.235857
 543 Q    -1.3290    0     0.000    3.080254   29.196269   18.141371
 544 Q     0.6645    0     0.000   28.799426   15.930391   31.841885
 545 Q     0.6645    0     0.000   31.180481   14.361919   31.199378
 546 Q    -1.3290    0     0.000   30.311207   15.665830   31.388351
 547 Q     0.6645    0     0.000   10.790336   38.455927   12.547782
 548 Q     0.6645    0     0.000   12.132042   36.188255   11.943069
 549 Q    -1.3290    0     0.000   12.056453   37.662242   12.321014
 550 Q     0.6645    0     0.000   20.881474   31.955269   35.980386
 551 Q     0.6645    0     0.000   19.199618   30.405693   37.605550
 552 Q    -1.3290    0     0.000   20.446837   31.350557   37.340988
 553 Q     0.6645    0     0.000    7.634494   11.395049    8.314795
 554 Q     0.6645    0     0.000    9.750987   12.245425   10.204521
 555 Q    -1.3290    0     0.000    8.787227   12.358809    8.900610
 556 Q     0.6645    0     0.000   27.212056    9.769884   30.972611
 557 Q     0.6645    0     0.000   25.813659    9.391939   33.750509
 558 Q    -1.3290    0     0.000   27.023084    9.788781   32.673365
 559 Q     0.6645    0     0.000   29.574214   19.350796   36.282742
 560 Q     0.6645    0     0.000   26.947495   18.632700   37.038632
 561 Q    -1.3290    0     0.000   28.497070   18.651597   37.227605
 562 Q     0.6645    0     0.000   23.205837   17.782323   35.564646
 563 Q     0.6645    0     0.000   23.659371   20.541323   34.941036
 564 Q    -1.3290    0     0.000   23.602679   19.275207   35.904797
 565 Q     0.6645    0     0.000    8.239206    7.483315   21.089344
 566 Q     0.6645    0     0.000    5.366822    8.390384   21.410597
 567 Q    -1.3290    0     0.000    6.595144    7.558905   20.786987
 568 Q     0.6645    0     0.000    6.954192   17.952398   16.270542
 569 Q     0.6645    0     0.000    4.988877   16.365028   17.347686
 570 Q    -1.3290    0     0.000    6.462863   16.629590   16.875254
 571 Q     0.6645    0     0.000   23.338118   35.885899   11.376151
 572 Q     0.6645    0     0.000   23.942830   37.246502   13.908384
 573 Q    -1.3290    0     0.000   23.753858   36.018180   12.944624
 574 Q     0.6645    0     0.000   27.023084   17.668939   14.607583
 575 Q     0.6645    0     0.000   27.174262   14.796556   14.248535
 576 Q    -1.3290    0     0.000   26.777419   16.176056   15.004426
 577 Q     0.6645    0     0.000   36.585098   21.769645   31.974166
 578 Q     0.6645    0     0.000   37.057529   22.997967   34.393016
 579 Q    -1.3290    0     0.000   36.358331   22.884583   33.013516
 580 Q     0.6645    0     0.000   35.054420   25.208947   23.035762
 581 Q     0.6645    0     0.000   35.394570   22.449946   22.128693
 582 Q    -1.3290    0     0.000   34.733166   23.905036   22.147590
 583 Q     0.6645    0     0.000   27.741180   21.429494   39.249612
 584 Q     0.6645    0     0.000   26.871906   23.999522   39.929913
 585 Q    -1.3290    0     0.000   27.949050   22.903481   39.740941
 586 Q     0.6645    0     0.000   12.887932   31.388351   13.039110
 587 Q     0.6645    0     0.000   10.506877   30.897022   11.168281
 588 Q    -1.3290    0     0.000   11.602918   31.766296   12.075350
 589 Q     0.6645    0     0.000    8.730535   12.113145   29.366344
 590 Q     0.6645    0     0.000    6.954192    9.694295   28.648248
 591 Q    -1.3290    0     0.000    7.407726   11.111590   29.347447
 592 Q     0.6645    0     0.000   17.555556   37.114221   15.684727
 593 Q     0.6645    0     0.000   17.782323   39.551968   16.648487
 594 Q    -1.3290    0     0.000   17.706734   38.644899   15.514652
 595 Q     0.6645    0     0.000   10.525775   10.336802   39.230715
 596 Q     0.6645    0     0.000   11.810788   12.944624   39.703146
 597 Q    -1.3290    0     0.000   11.357254   11.697405   38.814975
 598 Q     0.6645    0     0.000   13.946179   29.989954   38.985050
 599 Q     0.6645    0     0.000   14.853247   32.144242   37.397680
 600 Q    -1.3290    0     0.000   14.097357   30.840331   37.662242
 601 Q     0.6645    0     0.000   22.960173   27.438823   30.065543
 602 Q     0.6645    0     0.000   25.322330   27.911255   28.119125
 603 Q    -1.3290    0     0.000   24.339673   28.213611   29.366344
 604 Q     0.6645    0     0.000   19.993302   28.629351    9.391939
 605 Q     0.6645    0     0.000   22.620022   29.423036    8.239206
 606 Q    -1.3290    0     0.000   21.353905   28.497070    8.390384
 607 Q     0.6645    0     0.000   34.563091   16.176056    9.505322
 608 Q     0.6645    0     0.000   31.841885   15.665830    9.769884
 609 Q    -1.3290    0     0.000   33.259180   15.968186   10.355699
 610 Q     0.6645    0     0.000    5.026672   21.070446   31.974166
 611 Q     0.6645    0     0.000    5.706973   18.878364   30.216721
 612 Q    -1.3290    0     0.000    5.404617   20.371248   30.556872
 613 Q     0.6645    0     0.000    7.540007   23.697166    3.023562
 614 Q     0.6645    0     0.000   10.374596   23.791652    3.080254
 615 Q    -1.3290    0     0.000    8.938405   23.243631    3.495993
 616 Q     0.6645    0     0.000   25.019974   34.109557   28.402584
 617 Q     0.6645    0     0.000   23.848344   31.936372   29.971056
 618 Q    -1.3290    0     0.000   23.848344   33.391461   29.252961
 619 Q     0.6645    0     0.000    1.133836   17.593350   34.298529
 620 Q     0.6645    0     0.000    3.817247   16.705179   34.733166
 621 Q    -1.3290    0     0.000    2.456644   16.837460   33.901687
 622 Q     0.6645    0     0.000   18.632700   34.827653    9.750987
 623 Q     0.6645    0     0.000   17.347686   36.415023   11.470638
 624 Q    -1.3290    0     0.000   17.517761   35.016625   10.771439
 625 Q     0.6645    0     0.000    4.988877   16.667385   25.908145
 626 Q     0.6645    0     0.000    6.595144   17.668939   23.640474
 627 Q    -1.3290    0     0.000    5.518000   17.744528   24.774310

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.087612063192     0.00000000     0.00000000
 H      1   2   0     1.088714838697   106.46455619     0.00000000
 C      1   2   3     1.512712794948   108.99487033   226.86643552
 H      4   1   2     1.141358839279   105.26251897   194.65166689
 H      4   1   2     1.111845312982    99.75589772   306.46864510
 C      4   1   2     1.517399090549   110.64498053    72.94055400
 H      7   4   1     1.158663022626   110.99769190   316.92591978
 H      7   4   1     1.091924905843   103.67459593   197.94475773
 C      7   4   1     1.558653264841   111.51531848    81.39046709
 H     10   7   4     1.104083330188   107.99012390    63.78356747
 H     10   7   4     1.064706532336   105.98482619   304.10496869
 O     10   7   4     1.428600713986   112.37699088   188.07989970
 H     13  10   7     0.984530344885   107.34446464    40.76542732
 O      1   2   3     1.440694277076   100.33835139   108.16721957
 H     15   1   2     0.981478476585   106.42391851   173.71595818
 O     16  15   1     3.439040563878   102.90442319   185.06118727
 H     17  16  15     0.968400743494   119.28176599   283.30145273
 H     17  16  15     1.023962889953    29.27499732   224.92409762
 O     13  10   7     3.138948868650    97.01931934   207.73621638
 H     20  13  10     0.925256721132   118.87266463    78.78198422
 H     20  13  10     0.969587541174    17.45762401    77.63388437
 O      3   1   2     3.035803023913   113.59994106   338.38076946
 H     23   3   1     0.988382517045    65.87509796   194.34559735
 H     23   3   1     0.932201694914   167.90891681   194.73637658
 O      6   4   1     2.627032546430   136.94315903   252.11714910
 H     26   6   4     0.946625585963    73.51186934   217.48217428
 H     26   6   4     0.976831612920   128.59199734   314.81853588
 O      2   1   3     3.296846978554   157.90658619   179.50120683
 H     29   2   1     0.930430008115   149.68322556    82.63845138
 H     29   2   1     0.926228913390    49.12827969    45.75438128
 O     31  29   2     2.074728897953   157.52376116   219.28402036
 H     32  31  29     1.002297361066   130.72778750   111.84775593
 H     32  31  29     0.943716058992   100.07740619   354.94012940
 O     14  13  10     3.079285631441    83.79270494   108.88013936
 H     35  14  13     0.948999473129   157.81991066    44.69860580
 H     35  14  13     0.973755616158    53.41340867    57.42870918
 O     33  32  31     2.888892521365    89.36480278   157.00569745
 H     38  33  32     1.012521604708    47.57291298   355.96161334
 H     38  33  32     0.986407623653    85.39267590   247.15239841
 O     20  13  10     2.820265944907   110.47325764   230.00716013
 H     41  20  13     0.956138065344    18.68758853   108.69826062
 H     41  20  13     1.042784733298   104.71038477   174.92990545
 O      3   1   2     2.913297101224   147.04469732   108.02814468
 H     44   3   1     0.971287804927    80.96627007   183.99896220
 H     44   3   1     1.006479011207    97.46993897   287.89795216
 O     21  20  13     2.417788245484   134.91129966    66.08537670
 H     47  21  20     0.966488489326    90.29178067     8.20652595
 H     47  21  20     0.986458311334   110.37281306   121.16292285
 O     24  23   3     1.783732042657   175.18974085   165.81334766
 H     50  24  23     1.010989614190   107.33772765   280.02919804
 H     50  24  23     0.973293378175   117.96834418    35.82629295
 O     15   1   2     2.769747280890   122.71445585   332.90010556
 H     53  15   1     0.980255068847   112.15077766   203.08324324
 H     53  15   1     0.992018144995     5.69034400    77.50580794
 O     28  26   6     1.712454378954   149.35752278   199.77037105
 H     56  28  26     0.959426912276   128.90773063    69.25984011
 H     56  28  26     0.976985158536   119.65571824   227.30403417
 O     25  23  24     3.486129659092   119.54728540   288.96522608
 H     59  25  23     0.984987309563   100.90824657    39.87108818
 H     59  25  23     0.995188424370    14.02054570   161.53952253
 O     34  32  31     2.240491017612   148.05618296     1.53764458
 H     62  34  32     0.989646401499    88.49074561    84.38558906
 H     62  34  32     0.974576831245    97.14263795   335.15231506
 O     54  53  15     2.081393763803   157.40563908   195.58770770
 H     65  54  53     0.969432823872   115.09255373   156.76430704
 H     65  54  53     1.001099395665   102.42702532    28.79504750
 O     21  20  13     2.319590481098   118.22434715   199.39200669
 H     68  21  20     0.973550204150    57.35699942     8.42167817
 H     68  21  20     0.982954729375    77.54873706   254.85508532
 O     61  59  60     1.858682328963   145.36796259   215.58348715
 H     71  61  59     0.967574286554   122.54206382   268.88174480
 H     71  61  59     0.994786409236   125.84654810   100.68574135
 O     38  33  32     3.039490088814    71.00231800    97.46876941
 H     74  38  33     0.950052630121    74.35989114    18.40665999
 H     74  38  33     0.954044024141   103.19444880   271.84545318
 O     12  10   7     2.653507113237   111.37272695   158.63586523
 H     77  12  10     0.969381245950    80.91632459    22.72189450
 H     77  12  10     0.985951317257   108.74863092   131.67044551
 O     14  13  10     2.052827318602   171.71933352     4.78347698
 H     80  14  13     0.950105257327    92.95951879   280.83541536
 H     80  14  13     0.957131129992   100.51005686    31.56542110
 O     17  16  15     2.779874097868   101.64023001   148.29506950
 H     83  17  16     0.979897953871   101.15726899    61.50355503
 H     83  17  16     0.997296345125     6.68667870   148.10716116
 O     63  62  34     2.054507240192   144.53453001    46.40373718
 H     86  63  62     0.977650244208   108.91455973    99.19468874
 H     86  63  62     0.968968523741   134.41785657   224.03982632
 O     18  17  16     1.687631476360   161.47253684   235.74020694
 H     89  18  17     0.923688259100   103.42043634    77.03068301
 H     89  18  17     1.000049998750   100.48405639   323.83351206
 O     29   2   1     2.801106924057    75.01379352   176.88601515
 H     92  29   2     0.971699542040   113.01359835    43.05809648
 H     92  29   2     0.997246208316    14.09443782    27.79430734
 O     14  13  10     2.777390861942    89.81770426   240.86982694
 H     95  14  13     0.974114982946   168.17684435   147.42445719
 H     95  14  13     0.968968523741    89.71258360   311.06845868
 O     64  62  34     1.769208862741   160.65682610   231.14692432
 H     98  64  62     0.949210198007   114.99155126   254.77537627
 H     98  64  62     1.006081507632   139.69873266    58.49463230
 O     97  95  14     2.841372907592    89.73154220    91.57583654
 H    101  97  95     0.978059302906    94.31512994   185.19225757
 H    101  97  95     0.963898334888    28.99153019   310.65589555
 O     44   3   1     2.794226189842    67.50762153    79.85300676
 H    104  44   3     0.989595877113   106.14275109    72.78266845
 H    104  44   3     0.971442226795     8.50194900   348.18110419
 O     29   2   1     2.933410983821   108.76349358   259.60446216
 H    107  29   2     1.009058967553   116.92171181    92.46713822
 H    107  29   2     1.003294572895    12.50114080    24.21987359
 O     19  17  16     1.808369431283   159.12001022   215.22511584
 H    110  19  17     0.956242647031   148.63854974   101.62707608
 H    110  19  17     0.957966596495   108.92654371   262.90866218
 Q     83  17  16     2.492990172464   130.96693084   312.70344123
 Q    113  83  17     1.493921015315   126.08549450   238.03686086
 Q    114 113  83     0.820792300159    25.60281386   123.48716915
 Q     37  35  14     6.657108982133   105.90999479   128.97477507
 Q    116  37  35     1.496161755961    52.83158824   198.80382698
 Q    116  37  35     0.825166649835    51.88431151   165.67593344
 Q     92  29   2     3.135761470520    82.34134516   217.23318441
 Q    119  92  29     1.576324839619   115.35102834   116.78193011
 Q    119  92  29     0.854985379992   116.68235182    90.44366698
 Q     72  71  61     2.506730938892   135.54881773   156.23783566
 Q    122  72  71     1.644414789522   128.61249580   344.33012751
 Q    123 122  72     0.863191751582    20.78111084   178.89629564
 Q    124 123 122     2.161989824213    94.30843040   282.47888876
 Q    125 124 123     1.521643847949   135.69075968   162.46424073
 Q    125 124 123     0.827345151675   144.50452157   197.83726273
 Q     68  21  20     3.245442958981   135.79810334   105.56656525
 Q    128  68  21     1.502464641847    16.39465509    71.57501442
 Q    129 128  68     0.836361166004    26.23072056   197.88441106
 Q     96  95  97     5.447586621615   148.11977217   158.04325081
 Q    131  96  95     1.453994497926   160.92622525   296.63177607
 Q    132 131  96     0.814186710773    27.09515391   311.46151244
 Q     43  41  20     3.155835863919    86.41804930   139.47832273
 Q    134  43  41     1.578765340385    83.32305819   331.11765820
 Q    135 134  43     0.853287759200    23.47965697   146.89428762
 Q     91  89  18     2.333366666429   137.31408770    93.56381435
 Q    137  91  89     1.505755624263    99.66883164   314.91654504
 Q    138 137  91     0.827888881433    25.21682385    66.89554548
 Q     59  25  23     3.134102742413   105.00853441   236.70647550
 Q    140  59  25     1.555313473227   112.78406974   300.97967261
 Q    140  59  25     0.851175657547   108.17723195   326.85608544
 Q    128  68  21     4.461401125207   108.40686966   250.53605088
 Q    143 128  68     1.454407095692    96.64985262    84.85674367
 Q    144 143 128     0.802496105910    27.65693579     4.93471125
 Q     46  44   3     4.675660381165   104.92072467   161.25708089
 Q    146  46  44     1.619536970865   119.90217352    34.46482951
 Q    147 146  46     0.859360227146    21.19729608   102.25182032
 Q     96  95  97     2.579399154842   159.93335791   230.84843771
 Q    149  96  95     1.505124579561    60.15595037   140.83894905
 Q    150 149  96     0.829095893127    25.31051930    54.37061148
 Q    130 129 128     4.702095277640   107.16620265   211.44070180
 Q    152 130 129     1.490939301246    96.44969830   162.80474878
 Q    153 152 130     0.809258920247    25.28067647   313.63612355
 Q    152 130 129     2.348723057323    73.43529009   251.54806935
 Q    155 152 130     1.580063289872   110.19100371   223.19224633
 Q    155 152 130     0.850529246999   129.14161445   239.37268358
 Q     79  77  12     2.627945965959   156.16249129   127.80334568
 Q    158  79  77     1.569777054234    83.62993002   158.59697173
 Q    159 158  79     0.848233458430    24.69100201    52.90030449
 Q     87  86  63     3.981695618703   129.89664959   351.55920948
 Q    161  87  86     1.613226580490    44.81696666    31.86893310
 Q    162 161  87     0.860348766489    22.27096351   246.05114849
 Q     49  47  21     2.484270516671    89.45289905   175.50762552
 Q    164  49  47     1.571177902085    71.48008286   147.66554929
 Q    165 164  49     0.843030248568    22.53671876   132.21090675
 Q     84  83  17     2.328712090405   169.35092124   111.94052980
 Q    167  84  83     1.574801574802    78.17350495    31.34193496
 Q    167  84  83     0.842199501306    58.75816500    21.10286413
 Q    100  98  64     3.678844927419   141.52976889   348.03257288
 Q    170 100  98     1.421302219797    74.83658048   321.12653540
 Q    171 170 100     0.770129859180    28.52653971   170.07581802
 Q     99  98  64     2.431892267351   171.63175757   236.57781710
 Q    173  99  98     1.581739548725    62.69581997    64.55594496
 Q    174 173  99     0.852760224213    24.39698836   331.06463081
 Q    108 107  29     5.162189457972    95.23975307   168.74116423
 Q    176 108 107     1.597591937887    56.89454564   192.85832942
 Q    176 108 107     0.851880273278    58.54006725   167.50036814
 Q    150 149  96     3.127634889177    88.81078636   170.11041786
 Q    179 150 149     1.609751533623    70.26347396   116.60572937
 Q    180 179 150     0.857962703152    20.45782343    39.27202038
 Q    161  87  86     3.778571158520    96.69798590   271.81517588
 Q    182 161  87     1.511621645783    49.48018089    66.17077450
 Q    182 161  87     0.824984848346    38.55300309    99.67245157
 Q    176 108 107     2.351637727202   113.41483071    54.39284774
 Q    185 176 108     1.529248181297    81.53636905   127.44017553
 Q    186 185 176     0.821522975942    25.01141666   101.99601522
 Q    159 158  79     2.985799725367    82.06183942   207.17898441
 Q    188 159 158     1.494422965562    48.77104591   236.36960342
 Q    189 188 159     0.826861536172    27.50625709   290.34248735
 Q     97  95  14     3.078652302551   102.67781241   296.07776547
 Q    191  97  95     1.482969992953   103.61352098   176.48746549
 Q    192 191  97     0.819145896651    27.10028231   239.77886598
 Q    123 122  72     4.707451539846   124.67754592    14.37823932
 Q    194 123 122     1.614837453120   104.52155836   312.79246599
 Q    194 123 122     0.864002314812   112.07570933   291.21482896
 Q    133 132 131     2.398270209964    93.02370447   107.64475660
 Q    197 133 132     1.583224557667   126.09479450    52.51011192
 Q    198 197 133     0.859418407995    23.99148378   196.51443951
 Q    167  84  83     4.529823396116   157.64398886   287.98604813
 Q    200 167  84     1.522399421965    79.68104961   232.63591941
 Q    201 200 167     0.820060973343    23.39771913     6.99682046
 Q    186 185 176     2.862743439430   119.16291318   219.86197310
 Q    203 186 185     1.491945039202    55.53340634     9.72128585
 Q    203 186 185     0.806721761204    38.91200312    39.27491718
 Q    193 192 191     2.166587178029    80.85720535   202.59876717
 Q    206 193 192     1.537888162384   123.46831505    46.75629875
 Q    206 193 192     0.845754101379   150.70129529    53.96714913
 Q    179 150 149     3.368694108998    94.55319485   222.66031182
 Q    209 179 150     1.472854371620    65.07465627    72.42128310
 Q    210 209 179     0.819634064690    26.87685115    54.98958859
 Q    107  29   2     1.638841053916   116.52332332   307.86910708
 Q    212 107  29     1.593737745051   137.11559198   207.88724189
 Q    213 212 107     0.856037382361    22.19604210   187.74582190
 Q    189 188 159     2.105231578711   159.83172575   205.66112594
 Q    215 189 188     1.678034564602    83.80528697   242.53673878
 Q    216 215 189     0.890730037666    19.94790915    36.11330517
 Q    176 108 107     2.835295399072   100.50254941   310.28327277
 Q    218 176 108     1.510662106495    46.70512563    14.87315593
 Q    218 176 108     0.836958780347    37.02335672   338.08429775
 Q     70  68  21     3.895137994988   141.43738457   145.08374013
 Q    221  70  68     1.654327657993    92.21811056   202.97247198
 Q    222 221  70     0.866717947201    21.59419253    43.51805816
 Q    167  84  83     2.333345238065   139.09882624   217.43122058
 Q    224 167  84     1.593925970677    79.91753067    25.30162756
 Q    225 224 167     0.871033868457    24.05403990   300.76547542
 Q    120 119  92     4.209049773999   120.51773519    92.15858019
 Q    227 120 119     1.450103444586    38.96650209   328.64431409
 Q    227 120 119     0.773239936889    16.86063112   294.20217937
 Q    162 161  87     2.591003666535   115.22568636    62.19962247
 Q    230 162 161     1.556920036482   123.20573543   321.59620828
 Q    231 230 162     0.815168694198    24.15806143     3.60182783
 Q    101  97  95     1.631778171199   141.35422609    28.55419068
 Q    233 101  97     1.584865924929   158.68214214    37.65229930
 Q    234 233 101     0.849176071260    23.50076457   192.27009545
 Q    194 123 122     2.616639065672    90.44375746   108.71333164
 Q    236 194 123     1.454407095692    68.94235272    54.59188709
 Q    237 236 194     0.822435407798    28.19759935   317.12859489
 Q     77  12  10     2.230582883463   164.53985850    19.59942760
 Q    239  77  12     1.512117720285   171.59761482   293.22021111
 Q    239  77  12     0.827647267862   156.08185255    19.93299978
 Q     66  65  54     3.673663022107    92.86649178   179.92607975
 Q    242  66  65     1.544150251757    53.74392487   339.42859538
 Q    243 242  66     0.831504660239    25.87992018   177.39863387
 Q    120 119  92     2.619637379486   150.08433361   352.99381268
 Q    245 120 119     1.475737103959    90.19415321   277.29097599
 Q    245 120 119     0.816945530620   109.42105134   257.75557485
 Q    234 233 101     2.636000758725    93.96395094     5.68851914
 Q    248 234 233     1.633829856503   131.52386688   343.29413217
 Q    249 248 234     0.859418407995    22.50633265   120.66706833
 Q     72  71  61     2.258096543552   166.88648560   352.80594435
 Q    251  72  71     1.559551217498    80.59293379   234.08798293
 Q    251  72  71     0.847879708449    56.15246403   236.31952087
 Q    180 179 150     4.162619367658   136.87173910    81.51005258
 Q    254 180 179     1.521939552019    66.54513075   284.52745780
 Q    254 180 179     0.824984848346    83.54115494   302.70848171
 Q    158  79  77     1.931786737712   123.28263175   246.94035534
 Q    257 158  79     1.537335357038   107.87386995    80.15027662
 Q    257 158  79     0.846817571854   133.06414363    78.37092715
 Q    195 194 123     2.252332124710    92.45978816    85.77772711
 Q    260 195 194     1.583035059624   117.73623330    17.58818980
 Q    261 260 195     0.859185660960    23.61727297   308.41832482
 Q     91  89  18     2.200795310791    97.21189767   224.43263137
 Q    263  91  89     1.514991749152   150.16916869   241.98433805
 Q    264 263  91     0.830722577038    25.95492585   101.96783109
 Q    131  96  95     2.709944648881    58.06641355    63.22923561
 Q    266 131  96     1.504592968214    56.64055848   288.69739676
 Q    266 131  96     0.834805366538    49.93593630   256.52936931
 Q    256 254 180     2.146205954702   119.57517048   205.66868604
 Q    269 256 254     1.467957765060   137.41335237     8.57197078
 Q    269 256 254     0.798811617342   163.95148223     6.30930038
 Q    136 135 134     2.278508283944   129.60403414   207.76810617
 Q    272 136 135     1.504692659648   115.83025822   143.29829326
 Q    272 136 135     0.837257427557   142.66417365   135.81547441
 Q    170 100  98     2.136469049624    40.31885789   197.81741972
 Q    275 170 100     1.476279106402    95.81215999   298.96928285
 Q    275 170 100     0.812896057316    90.87098698   324.88008139
 Q    114 113  83     2.979211305027    82.63156195    28.21377186
 Q    278 114 113     1.500299970006    90.32303239   307.41341057
 Q    278 114 113     0.812711510931   105.12098757   286.45574066
 Q     67  65  54     2.346763729053   157.62712243   217.50865358
 Q    281  67  65     1.476143624449    62.28481859   270.77773725
 Q    282 281  67     0.799812478022    25.67154454   321.14597109
 Q    128  68  21     3.265042113052   134.59263137    31.31172176
 Q    284 128  68     1.570031846811    59.63939218    69.07936227
 Q    285 284 128     0.849823511089    23.33656606   134.28238858
 Q     38  33  32     3.228141880401   158.31558035    53.01011911
 Q    287  38  33     1.519374871452    16.03199422    92.25998292
 Q    288 287  38     0.823893196962    27.01655994   170.77476892
 Q    146  46  44     2.084370408541    42.77828142    38.90188476
 Q    290 146  46     1.503263117355   142.06482076   326.88195408
 Q    291 290 146     0.811480129147    26.61575899   147.10751279
 Q    235 234 233     1.857471399511    83.69583938   107.29406208
 Q    293 235 234     1.526138918972   121.65758863    29.69993184
 Q    293 235 234     0.845872330792   147.88736701    30.71251898
 Q    251  72  71     2.066905900132   144.18203296    19.51476528
 Q    296 251  72     1.594678651014    94.39529605    87.89501877
 Q    297 296 251     0.872582374335    24.13005730    37.25157602
 Q     46  44   3     2.306382448771   167.55705106   327.55547664
 Q    299  46  44     1.582971888569    60.05741481   247.41334641
 Q    299  46  44     0.861045875665    57.56920760   219.37189404
 Q    145 144 143     1.821016199818   131.95571734   155.85586148
 Q    302 145 144     1.503761949246   132.16547320   282.13018034
 Q    302 145 144     0.822070556583   155.80492275   272.25399829
 Q    209 179 150     2.098261184886    53.55992926   283.52324884
 Q    305 209 179     1.534763825479    98.81142001   158.31554796
 Q    306 305 209     0.842733647127    24.83343353    52.75343626
 Q    117 116  37     2.645996976567   149.26268268   126.72954178
 Q    308 117 116     1.417533068397    58.69653457   292.99845530
 Q    308 117 116     0.795487272054    30.71417950   277.71638131
 Q    114 113  83     2.535212022692   148.31821272   239.31955951
 Q    311 114 113     1.555795616397    57.28713244   114.73803442
 Q    311 114 113     0.836958780347    37.37522705   136.31187933
 Q    100  98  64     2.447815352513    79.05227116   317.12909197
 Q    314 100  98     1.486371420608   134.58258490   119.43192568
 Q    314 100  98     0.823711114408   127.79640287   153.15709809
 Q    219 218 176     2.123699602109    92.15790252   172.32484663
 Q    317 219 218     1.617312585742   112.13939454   212.47044411
 Q    317 219 218     0.861045875665    89.61460006   215.85191195
 Q    213 212 107     2.101356704608   110.63433291   257.68565096
 Q    320 213 212     1.614218076965    96.38116810    98.47037617
 Q    320 213 212     0.859127464350   109.93042994    80.69972617
 Q    228 227 120     2.394598087362   155.06736787    93.13904392
 Q    323 228 227     1.513307635611    78.61392685   133.50029846
 Q    324 323 228     0.835523787812    25.84859311    27.73945112
 Q    270 269 256     2.995012520842   143.82995611    24.61100664
 Q    326 270 269     1.530032679390    57.16816244   117.67608673
 Q    327 326 270     0.842021377401    26.54601494     6.11310197
 Q    137  91  89     2.667995502245   122.92209450   105.83531961
 Q    329 137  91     1.574960316960    68.80646064   315.20813233
 Q    329 137  91     0.853522114535    71.29993917   342.93224553
 Q    228 227 120     2.142358513415   130.99657449   306.16665408
 Q    332 228 227     1.617312585742   178.79725128   346.92160087
 Q    332 228 227     0.848881617188   157.20744809    19.78407199
 Q     57  56  28     4.553086864974   119.25344874   107.85983144
 Q    335  57  56     1.532905737480    83.52393130   166.73871980
 Q    335  57  56     0.850588031893   108.20294271   157.73126577
 Q    108 107  29     2.307444473871   160.07705554   328.02844364
 Q    338 108 107     1.608166658030    75.21112610   174.90435640
 Q    338 108 107     0.850940655980    61.25401513   156.94027615
 Q    148 147 146     2.029531965750   137.53965955   209.89983632
 Q    341 148 147     1.423376267893   132.70919632   174.06858328
 Q    342 341 148     0.787464284904    27.63400243   183.53087620
 Q    208 206 193     2.012808982492    86.21419424   208.03206048
 Q    344 208 206     1.469455681537   135.38115019    75.69658202
 Q    345 344 208     0.799124520960    25.94809938   199.32352776
 Q    258 257 158     2.583350537577   103.21644850   106.62249117
 Q    347 258 257     1.592042712995   141.15190005   125.71719822
 Q    348 347 258     0.857496355677    24.61638918   146.24916777
 Q    198 197 133     3.057727914645   158.30974097   204.73522533
 Q    350 198 197     1.575246012533   109.47553690   167.73640568
 Q    351 350 198     0.848115558164    24.33397888   100.87121632
 Q    247 245 120     2.679738793241    88.86406038   196.48648473
 Q    353 247 245     1.569044295105   149.03519709   256.10110231
 Q    354 353 247     0.834086326467    23.61757349    37.12543790
 Q     59  25  23     1.662197340871   143.96874711   265.90989970
 Q    356  59  25     1.564288975861   132.16791359    58.05681758
 Q    357 356  59     0.860116271210    27.00214844   167.24243612
 Q    284 128  68     2.345058634661   109.86348147   283.13013341
 Q    359 284 128     1.502431362825    98.77345109   346.51893305
 Q    359 284 128     0.825772365728    78.34213138   330.58858306
 Q    315 314 100     2.349340332945    85.85013113   181.10355335
 Q    362 315 314     1.526073392731   122.90904587    41.64086208
 Q    362 315 314     0.836301381082   126.06653523    11.61644807
 Q    296 251  72     2.429609022044   126.85615142   241.45155783
 Q    365 296 251     1.620524606416    58.65182500    62.01751792
 Q    365 296 251     0.869770084563    48.51989001    85.88237709
 Q    150 149  96     2.064388529323   154.52662818   204.88239732
 Q    368 150 149     1.585717503214    80.97685601    77.43352287
 Q    369 368 150     0.867525215772    24.62905718    93.30366884
 Q    162 161  87     2.402061614530   128.31532076   145.21743665
 Q    371 162 161     1.599562440169    94.59485191   220.27101289
 Q    372 371 162     0.869770084563    23.46499004     7.15949543
 Q    102 101  97     2.256213642366    91.49831296   297.22198009
 Q    374 102 101     1.455300656222   119.03277608   309.40011321
 Q    375 374 102     0.809629544915    28.27191590   226.17354457
 Q    167  84  83     2.528655769376   155.65255427    67.48905675
 Q    377 167  84     1.528724958912    96.91338840   109.84868283
 Q    377 167  84     0.828794305000    93.65773808    85.61032477
 Q    188 159 158     3.124883997847    81.01353509    70.32423011
 Q    380 188 159     1.550612782096    84.02723992   226.63879995
 Q    381 380 188     0.849529281426    24.17107906   104.33037498
 Q    359 284 128     2.421528442947    62.39755208    57.13368275
 Q    383 359 284     1.579810115172   135.23397653   300.42106654
 Q    384 383 359     0.863075894693    24.98478957   220.21721689
 Q    282 281  67     2.097856048446   108.10811441   225.99149578
 Q    386 282 281     1.536294242650   166.32786531   148.89299646
 Q    386 282 281     0.822800097229   148.40762631   103.89639529
 Q    240 239 241     2.242587790924   164.92775420   283.53077288
 Q    389 240 239     1.584613517549    83.63763712   269.71368748
 Q    389 240 239     0.856679636737    64.75379293   285.22415671
 Q    352 351 350     3.775142381421   104.35853393   231.10854212
 Q    392 352 351     1.599093493202    26.60710685   205.56856866
 Q    392 352 351     0.857962703152    49.05693630   211.73719628
 Q    104  44   3     1.959948978928    91.76941192   170.82253782
 Q    395 104  44     1.463591473055   166.24516983    96.01501977
 Q    396 395 104     0.826135582093    28.13033158   156.35149370
 Q    343 342 341     1.860053762664   106.18592671   195.13123493
 Q    398 343 342     1.518222645069   160.24050137   286.96217076
 Q    399 398 343     0.829517932296    26.11752911   213.56960540
 Q    172 171 170     2.063443723488   113.53696329   223.34672536
 Q    401 172 171     1.523515671071   129.84020431    71.57336815
 Q    402 401 172     0.828009661779    25.52092602   173.15181579
 Q     76  74  38     3.425273711691    95.90331703   267.32994187
 Q    404  76  74     1.587104281388    73.84466482    50.84413167
 Q    404  76  74     0.852525659438    82.17440471    74.40957852
 Q    320 213 212     3.169447901449   164.08642942   298.34893852
 Q    407 320 213     1.529378958924    78.26702262   200.49018584
 Q    408 407 320     0.826619622317    22.97861672   213.76419839
 Q    146  46  44     3.617319449537    97.66494130   229.83798547
 Q    410 146  46     1.507779824775   110.54740836   322.20762236
 Q    411 410 146     0.817863069224    25.84637643   354.51947319
 Q    339 338 108     2.485598519472   161.79623198   195.60210006
 Q    413 339 338     1.531665759884    68.36906856   149.31494693
 Q    414 413 339     0.835044908972    23.78248630    66.09058540
 Q    308 117 116     2.359343128924   125.78435826    41.31246983
 Q    416 308 117     1.647543626130    65.98764720   205.63936641
 Q    416 308 117     0.873040663429    62.62570921   182.97536900
 Q    294 293 235     2.193467574413   119.61597948    28.27462923
 Q    419 294 293     1.430978686075    90.74843563   158.73969374
 Q    419 294 293     0.803118920210    71.77993485   180.94307585
 Q    360 359 284     2.650754609540   125.31829248   120.02090025
 Q    422 360 359     1.448171260590    78.88240209   315.42320080
 Q    423 422 360     0.814186710773    28.82392222   142.09640588
 Q    195 194 123     2.445424298563   144.51219835    36.38922756
 Q    425 195 194     1.585118292116    66.19446360   165.48397083
 Q    425 195 194     0.844274836768    44.63383117   154.75599671
 Q    295 293 235     2.265281439468    94.58883238   246.98597430
 Q    428 295 293     1.556052698336   138.66482086   292.97044160
 Q    428 295 293     0.850940655980   160.88161469   272.66107694
 Q    335  57  56     3.134357988488    73.72340559    50.78083500
 Q    431 335  57     1.484082207966    78.24080466   180.41159096
 Q    432 431 335     0.830301150186    27.50059811   190.45582613
 Q    216 215 189     2.573518991576   157.17524346   141.09983772
 Q    434 216 215     1.510926867853    74.84116392    71.43584300
 Q    435 434 216     0.833126641034    25.16687714    33.36062112
 Q    127 125 124     1.978231533466   137.89596809   139.09013002
 Q    437 127 125     1.450586088448   136.07150119   170.21146248
 Q    438 437 127     0.817067928633    27.55329503   185.99595318
 Q    124 123 122     1.837008437651   111.51718466   138.24212420
 Q    440 124 123     1.495961229444   136.83430940   193.93248976
 Q    441 440 124     0.811788149704    24.89075533   178.14105928
 Q    263  91  89     2.575131064626    66.68887547   158.37175384
 Q    443 263  91     1.507348665704    68.03948548    84.90289563
 Q    443 263  91     0.825953993876    59.55324515    56.95797369
 Q    355 354 353     2.398353601953    84.54411192   180.71446006
 Q    446 355 354     1.504194136407   133.22909471   174.49084982
 Q    447 446 355     0.803990049690    26.82678376   115.17870700
 Q    431 335  57     2.424912369551    75.79198630    27.32614435
 Q    449 431 335     1.480844353739    67.56707477   237.49463975
 Q    450 449 431     0.810308583195    26.66734182    37.13338274
 Q    231 230 162     2.144341390730   108.41056645    19.34208222
 Q    452 231 230     1.501798921294   158.25431984    25.49314427
 Q    452 231 230     0.830301150186   159.86168563   104.91499164
 Q    359 284 128     2.196132965009   160.76635117   286.60576596
 Q    455 359 284     1.534405422305   100.04571477   160.22932553
 Q    456 455 359     0.824984848346    22.88753741    67.93502497
 Q    422 360 359     2.540255892622    60.38046991   200.56394850
 Q    458 422 360     1.477497884939    54.28233005   232.15237344
 Q    459 458 422     0.820243866176    26.81388063    58.22792954
 Q    440 124 123     1.941674535034   102.49814888    96.67196355
 Q    461 440 124     1.614837453120   102.43928965   357.23097645
 Q    461 440 124     0.880340843083   121.68001636    13.51619919
 Q    152 130 129     2.178829961241    71.65330296   335.43293443
 Q    464 152 130     1.511456251434    89.68335159   229.00348930
 Q    464 152 130     0.828733974204    73.91119114   249.88334836
 Q    248 234 233     2.114261100243    76.09404213   109.74036622
 Q    467 248 234     1.525712948100   136.04823607   359.37639419
 Q    468 467 248     0.831444526111    25.16969169   197.57053839
 Q    385 384 383     2.355291913967   120.17923579   238.00338110
 Q    470 385 384     1.600031249695   134.71986276   277.70842454
 Q    470 385 384     0.873670418407   135.73924654   242.44875231
 Q    420 419 294     2.263161505505   111.52610285   209.47442099
 Q    473 420 419     1.638932579455    65.84696763   153.45909586
 Q    473 420 419     0.867755725997    69.99017516   131.26077651
 Q    165 164  49     2.617747123005   155.66438323   195.51215141
 Q    476 165 164     1.587639757628    71.50480681   124.16885999
 Q    477 476 165     0.857729561109    25.24564598    67.26761504
 Q    468 467 248     2.568793491116   139.73433725   358.44554494
 Q    479 468 467     1.555538491970    78.54895314   171.43185854
 Q    480 479 468     0.843860177992    23.41066110    24.51507248
 Q    397 396 395     1.983607824143    98.28372236   127.38250787
 Q    482 397 396     1.518222645069   147.78714678    77.48319476
 Q    482 397 396     0.836062198643   165.66722224    27.62299768
 Q    123 122  72     2.181948670340   126.86157052   330.68925288
 Q    485 123 122     1.545768417325    79.16363418   115.91213003
 Q    485 123 122     0.835763124336    61.28322935   133.11750454
 Q     53  15   1     1.942215230092   141.56509978    56.13170940
 Q    488  53  15     1.571814238388   151.17700772   301.67536810
 Q    489 488  53     0.848881617188    23.40492003   204.84766048
 Q    112 110  19     2.821772492601   157.01761541    65.97380396
 Q    491 112 110     1.409751751196    81.10054987   116.89303951
 Q    492 491 112     0.795361553006    28.72243990     9.12555262
 Q    138 137  91     2.169377790981   106.00576651    84.63934340
 Q    494 138 137     1.585212919453   131.92627260   118.18339980
 Q    495 494 138     0.860290648560    24.23054477   190.75868631
 Q    406 404  76     2.077739155910   112.98903036    62.22172878
 Q    497 406 404     1.554027026792   156.43949987   234.18014335
 Q    498 497 406     0.833906469576    24.81062376   126.41385223
 Q     92  29   2     2.023091693424   103.58828799   310.26623654
 Q    500  92  29     1.619444349152   144.79092705     1.85347175
 Q    500  92  29     0.867409937688   166.96041326   349.73315817
 Q    119  92  29     2.601134367925   148.20558404   229.53099524
 Q    503 119  92     1.548192494492    81.13063703    55.78430100
 Q    503 119  92     0.837794724261    88.54064091    34.16378462
 Q    330 329 137     2.444360857157   132.49055704   223.94747439
 Q    506 330 329     1.595180240600    69.74496124   107.27109585
 Q    507 506 330     0.843682404700    24.61770126    16.29507121
 Q    479 468 467     1.981060322151   139.14319666    34.48371418
 Q    509 479 468     1.450034482349   151.15103325    91.34359423
 Q    509 479 468     0.803616824115   125.76626312    71.58316615
 Q    166 165 164     2.296192500641    83.94172330   231.69986152
 Q    512 166 165     1.443641229669   143.64881938   253.69878052
 Q    513 512 166     0.803056660517    27.36423820   199.02208418
 Q    462 461 440     2.073185954033   118.11783008   268.82415813
 Q    515 462 461     1.671885163521    89.55698641   176.81365912
 Q    516 515 462     0.898331787259    21.89225715    44.49064108
 Q    504 503 119     2.076655965730   118.26512081   125.75758599
 Q    518 504 503     1.495794103478    99.12281969   237.10846020
 Q    518 504 503     0.819023809178    76.91713718   221.61223331
 Q    262 261 260     1.810276222017    93.39103416   246.45011901
 Q    521 262 261     1.535968749682   141.76346603    38.02042157
 Q    522 521 262     0.837496268648    24.27835434   178.74472064
 Q    192 191  97     2.351616465328    94.19984879    12.30136861
 Q    524 192 191     1.541233272415   137.40694661    50.53167309
 Q    525 524 192     0.841605608346    25.14399604   255.85968304
 Q    490 489 488     2.061771083316   115.23261226   253.61268267
 Q    527 490 489     1.421653966336   134.06986368   205.89933276
 Q    528 527 490     0.790063288604    29.47726025   191.16513568
 Q    396 395 397     2.377288371233   145.21185186   157.66970773
 Q    530 396 395     1.499466571818    80.61307004    51.61790678
 Q    530 396 395     0.824803006784    56.01982116    43.25012189
 Q    309 308 117     2.036344764523   147.23783977   226.80495167
 Q    533 309 308     1.520427571442    92.33051058   203.19024103
 Q    534 533 309     0.833546639367    25.78093851    52.24472698
 Q    382 381 380     1.726325577636    94.83062322   129.21121368
 Q    536 382 381     1.512514462741   150.52321844    14.41361820
 Q    536 382 381     0.848999411072   156.78708737   309.19604808
 Q    113  83  17     1.971014966965    62.66687429    45.64453732
 Q    539 113  83     1.564257012131   118.23466668   121.41819407
 Q    540 539 113     0.845103543952    24.84591463    20.27481577
 Q    381 380 188     2.988260363489   137.03943275    40.94366905
 Q    542 381 380     1.545380212116    68.85962895    54.43353872
 Q    543 542 381     0.846522297403    25.17876777    99.73683803
 Q     74  38  33     2.088875295464   155.18528201    12.81044371
 Q    545  74  38     1.546641522784   137.86213446   248.55198585
 Q    546 545  74     0.835284382710    23.32550325   178.66260511
 Q    389 240 239     2.791200458584   105.08264037   144.79890131
 Q    548 389 240     1.430559331171    71.52708953   323.54375466
 Q    548 389 240     0.799812478022    59.98276478   296.47467132
 Q    457 456 455     2.471821190944   114.31953844   157.04817348
 Q    551 457 456     1.484621163799    92.03481836   291.81578126
 Q    551 457 456     0.820792300159   118.96426654   292.71186732
 Q    425 195 194     2.267222970949   134.96599027   273.51497155
 Q    554 425 195     1.567450158697    83.83735852   103.49005401
 Q    554 425 195     0.853404944912    60.01127113   105.83906107
 Q     62  34  32     2.045140581965   104.61276907   208.73768577
 Q    557  62  34     1.657860066471   139.33635540    28.00059938
 Q    558 557  62     0.882383136738    22.29581656   215.97595486
 Q    475 473 420     2.222836026341   117.69919764   182.34191120
 Q    560 475 473     1.495493229674   141.17515452   134.33805252
 Q    561 560 475     0.826135582093    26.71471790   162.80745083
 Q     74  38  33     2.150790552332    67.91885466   129.09883161
 Q    563  74  38     1.515948547940   112.58305629   249.96272742
 Q    563  74  38     0.837018518314   127.23874871   225.57982446
 Q    334 332 228     2.240892679269    84.91510175   292.76158757
 Q    566 334 332     1.603028384028   158.86594252   166.49924597
 Q    567 566 334     0.851469318296    23.12047865   190.07370460
 Q    258 257 158     1.989195817410   103.25368049   207.29694170
 Q    569 258 257     1.453306574677   122.22346970   215.02520402
 Q    569 258 257     0.812403840464   142.79903245   188.29072696
 Q    223 222 221     1.871763873997   104.44932396   262.54298095
 Q    572 223 222     1.554477404146   146.91303223   134.94364415
 Q    573 572 223     0.832225930863    23.82870896   164.63638530
 Q     95  14  13     2.175729762631    90.91595957   148.34342281
 Q    575  95  14     1.533916555749   161.77664102    80.42472616
 Q    575  95  14     0.827707677867   159.95701327   357.84858870
 Q    473 420 419     2.098975940786    72.31968394   266.25428811
 Q    578 473 420     1.457189074897    82.25294362   168.07262889
 Q    578 473 420     0.815475321515    67.29060655   144.51632285
 Q    234 233 101     2.223555711018   154.87859993    50.29123146
 Q    581 234 233     1.547384890711    89.78018807   256.04270383
 Q    582 581 234     0.845872330792    24.39838878    28.28428506
 Q    562 561 560     1.861665920621    82.29132378    94.24528883
 Q    584 562 561     1.480135128966   158.76356374   293.45741018
 Q    585 584 562     0.819328993750    26.31970900   249.25922932
 Q    241 239  77     1.980353503797   112.14360561    81.07888152
 Q    587 241 239     1.623360711610   152.79139512    63.47731990
 Q    587 241 239     0.873212459829   147.72571769   108.69566642
 Q     65  54  53     1.906882272192   100.41503567   282.93242392
 Q    590  65  54     1.632911510156   148.16613144   110.16512453
 Q    591 590  65     0.870057469366    21.01831112   109.67109509
 Q    389 240 239     2.004020957974    90.19888242    31.46019295
 Q    593 389 240     1.392336166305    88.21940448   204.32989323
 Q    594 593 389     0.769415362467    29.75950766   254.47082439
 Q    282 281  67     2.328733561402   126.95271576   141.94991495
 Q    596 282 281     1.558621185535    90.31097868   173.10898989
 Q    597 596 282     0.845044377533    25.22567229    14.74839304
 Q    168 167  84     2.315296957196   168.20914961   209.07036141
 Q    599 168 169     1.495192295325    72.19757227   183.90971998
 Q    600 599 168     0.809753048775    25.12288385    27.70509629
 Q    541 540 539     1.745307995742    96.51286738   156.37429985
 Q    602 541 540     1.638871562997   137.64368283   300.76879093
 Q    603 602 541     0.855336191214    23.05756688   161.99302483
 Q     41  20  13     1.813532464556    81.72525104   288.73447280
 Q    605  41  20     1.574992063472   146.94133422   275.13984131
 Q    606 605  41     0.833906469576    25.45456251   199.19622050
 Q    149  96  95     2.544720023893   148.29011115    16.43257956
 Q    608 149  96     1.471767644705    67.56026073   349.77885114
 Q    609 608 149     0.827163828996    27.50415261   305.05574783
 Q    507 506 330     2.036148324656    89.80948551    91.74236230
 Q    611 507 506     1.529738539751   161.12599168   162.55753001
 Q    612 611 507     0.825893455598    25.38675503   321.18988115
 Q    215 189 188     2.506272132072   112.33147994    12.36864208
 Q    614 215 189     1.501132905508    73.70059728   113.54062202
 Q    614 215 189     0.817129120764    54.50169844   132.66471935
 Q    157 155 152     1.940051545707   112.25011466   128.66746366
 Q    617 157 155     1.547837200742   144.18269878   118.09382820
 Q    617 157 155     0.855160803592   167.30526725   147.83098116
 Q    410 146  46     2.800660636350   119.96577254   128.77082392
 Q    620 410 146     1.513340675459    74.00349602   235.46090716
 Q    620 410 146     0.833126641034    48.71258883   228.74081241
 Q    223 222 221     2.055772360939   131.85995383   164.20331718
 Q    623 223 222     1.412834031300   118.30285255   174.56548056
 Q    623 223 222     0.806039701255   148.74878988   166.48184694
 Q    412 411 410     1.955530618528   119.65815078   153.50866893
 Q    626 412 411     1.563137869799   164.19495550   356.38999509
 Q    627 626 412     0.828552955459    23.98602517   196.08011121

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.055288939381     0.00000000     0.00000000
 H      1   2   0     2.057372883074   106.46455619     0.00000000
 C      1   2   3     2.858612901731   108.99487033   226.86643552
 H      4   1   2     2.156855626767   105.26251897   194.65166689
 H      4   1   2     2.101083144820    99.75589772   306.46864510
 C      4   1   2     2.867468716999   110.64498053    72.94055400
 H      7   4   1     2.189555794264   110.99769190   316.92591978
 H      7   4   1     2.063439030851   103.67459593   197.94475773
 C      7   4   1     2.945427808292   111.51531848    81.39046709
 H     10   7   4     2.086415123084   107.99012390    63.78356747
 H     10   7   4     2.012003759113   105.98482619   304.10496869
 O     10   7   4     2.699664104157   112.37699088   188.07989970
 H     13  10   7     1.860492722368   107.34446464    40.76542732
 O      1   2   3     2.722517626382   100.33835139   108.16721957
 H     15   1   2     1.854725527084   106.42391851   173.71595818
 O     16  15   1     6.498844829176   102.90442319   185.06118727
 H     17  16  15     1.830012193090   119.28176599   283.30145273
 H     17  16  15     1.935009433309    29.27499732   224.92409762
 O     13  10   7     5.931753710131    97.01931934   207.73621638
 H     20  13  10     1.748481806509   118.87266463    78.78198422
 H     20  13  10     1.832254915681    17.45762401    77.63388437
 O      3   1   2     5.736836311726   113.59994106   338.38076946
 H     23   3   1     1.867772272771    65.87509796   194.34559735
 H     23   3   1     1.761605904964   167.90891681   194.73637658
 O      6   4   1     4.964372057650   136.94315903   252.11714910
 H     26   6   4     1.788863108833    73.51186934   217.48217428
 H     26   6   4     1.845944227375   128.59199734   314.81853588
 O      2   1   3     6.230137894913   157.90658619   179.50120683
 H     29   2   1     1.758257902119   149.68322556    82.63845138
 H     29   2   1     1.750318983627    49.12827969    45.75438128
 O     31  29   2     3.920669419263   157.52376116   219.28402036
 H     32  31  29     1.894067517167   130.72778750   111.84775593
 H     32  31  29     1.783364899679   100.07740619   354.94012940
 O     14  13  10     5.819006531543    83.79270494   108.88013936
 H     35  14  13     1.793349105450   157.81991066    44.69860580
 H     35  14  13     1.840131435907    53.41340867    57.42870918
 O     33  32  31     5.459215695714    89.36480278   157.00569745
 H     38  33  32     1.913388537576    47.57291298   355.96161334
 H     38  33  32     1.864040265116    85.39267590   247.15239841
 O     20  13  10     5.329530260698   110.47325764   230.00716013
 H     41  20  13     1.806839089718    18.68758853   108.69826062
 H     41  20  13     1.970577562568   104.71038477   174.92990545
 O      3   1   2     5.505333668060   147.04469732   108.02814468
 H     44   3   1     1.835467948530    80.96627007   183.99896220
 H     44   3   1     1.901969690721    97.46993897   287.89795216
 O     21  20  13     4.568957633778   134.91129966    66.08537670
 H     47  21  20     1.826398556414    90.29178067     8.20652595
 H     47  21  20     1.864136050952   110.37281306   121.16292285
 O     24  23   3     3.370765056921   175.18974085   165.81334766
 H     50  24  23     1.910493495058   107.33772765   280.02919804
 H     50  24  23     1.839257932710   117.96834418    35.82629295
 O     15   1   2     5.234063821056   122.71445585   332.90010556
 H     53  15   1     1.852413621509   112.15077766   203.08324324
 H     53  15   1     1.874642613922     5.69034400    77.50580794
 O     28  26   6     3.236069793058   149.35752278   199.77037105
 H     56  28  26     1.813054109716   128.90773063    69.25984011
 H     56  28  26     1.846234386539   119.65571824   227.30403417
 O     25  23  24     6.587830323024   119.54728540   288.96522608
 H     59  25  23     1.861356260462   100.90824657    39.87108818
 H     59  25  23     1.880633573708    14.02054570   161.53952253
 O     34  32  31     4.233914428797   148.05618296     1.53764458
 H     62  34  32     1.870160668254    88.49074561    84.38558906
 H     62  34  32     1.841683307518    97.14263795   335.15231506
 O     54  53  15     3.933264190440   157.40563908   195.58770770
 H     65  54  53     1.831962542352   115.09255373   156.76430704
 H     65  54  53     1.891803690640   102.42702532    28.79504750
 O     21  20  13     4.383390752126   118.22434715   199.39200669
 H     68  21  20     1.839743263466    57.35699942     8.42167817
 H     68  21  20     1.857515240561    77.54873706   254.85508532
 O     61  59  60     3.512400571699   145.36796259   215.58348715
 H     71  61  59     1.828450415811   122.54206382   268.88174480
 H     71  61  59     1.879873875202   125.84654810   100.68574135
 O     38  33  32     5.743803854627    71.00231800    97.46876941
 H     74  38  33     1.795339283740    74.35989114    18.40665999
 H     74  38  33     1.802881925331   103.19444880   271.84545318
 O     12  10   7     5.014401738430   111.37272695   158.63586523
 H     77  12  10     1.831865074205    80.91632459    22.72189450
 H     77  12  10     1.863177970994   108.74863092   131.67044551
 O     14  13  10     3.879281432390   171.71933352     4.78347698
 H     80  14  13     1.795438734746    92.95951879   280.83541536
 H     80  14  13     1.808715709936   100.51005686    31.56542110
 O     17  16  15     5.253200731753   101.64023001   148.29506950
 H     83  17  16     1.851738772005   101.15726899    61.50355503
 H     83  17  16     1.884616966647     6.68667870   148.10716116
 O     63  62  34     3.882456024121   144.53453001    46.40373718
 H     86  63  62     1.847491216314   108.91455973    99.19468874
 H     86  63  62     1.831085142260   134.41785657   224.03982632
 O     18  17  16     3.189161305305   161.47253684   235.74020694
 H     89  18  17     1.745517842818   103.42043634    77.03068301
 H     89  18  17     1.889820617866   100.48405639   323.83351206
 O     29   2   1     5.293324958298    75.01379352   176.88601515
 H     92  29   2     1.836246018912   113.01359835    43.05809648
 H     92  29   2     1.884522221808    14.09443782    27.79430734
 O     14  13  10     5.248508095926    89.81770426   240.86982694
 H     95  14  13     1.840810540717   168.17684435   147.42445719
 H     95  14  13     1.831085142260    89.71258360   311.06845868
 O     64  62  34     3.343320224286   160.65682610   231.14692432
 H     98  64  62     1.793747317758   114.99155126   254.77537627
 H     98  64  62     1.901218517828   139.69873266    58.49463230
 O     97  95  14     5.369416639693    89.73154220    91.57583654
 H    101  97  95     1.848264225225    94.31512994   185.19225757
 H    101  97  95     1.821503873881    28.99153019   310.65589555
 O     44   3   1     5.280322255032    67.50762153    79.85300676
 H    104  44   3     1.870065191002   106.14275109    72.78266845
 H    104  44   3     1.835759763569     8.50194900   348.18110419
 O     29   2   1     5.543343397658   108.76349358   259.60446216
 H    107  29   2     1.906845101653   116.92171181    92.46713822
 H    107  29   2     1.895951974421    12.50114080    24.21987359
 O     19  17  16     3.417322974080   159.12001022   215.22511584
 H    110  19  17     1.807036720464   148.63854974   101.62707608
 H    110  19  17     1.810294512820   108.92654371   262.90866218
 Q     83  17  16     4.711068680513   130.96693084   312.70344123
 Q    113  83  17     2.823101584655   126.08549450   238.03686086
 Q    114 113  83     1.551072660131    25.60281386   123.48716915
 Q     37  35  14    12.580112819899   105.90999479   128.97477507
 Q    116  37  35     2.827335970813    52.83158824   198.80382698
 Q    116  37  35     1.559338983034    51.88431151   165.67593344
 Q     92  29   2     5.925730400586    82.34134516   217.23318441
 Q    119  92  29     2.978822244977   115.35102834   116.78193011
 Q    119  92  29     1.615688216691   116.68235182    90.44366698
 Q     72  71  61     4.737034965934   135.54881773   156.23783566
 Q    122  72  71     3.107493602767   128.61249580   344.33012751
 Q    123 122  72     1.631196011551    20.78111084   178.89629564
 Q    124 123 122     4.085568672087    94.30843040   282.47888876
 Q    125 124 123     2.875490145989   135.69075968   162.46424073
 Q    125 124 123     1.563455754893   144.50452157   197.83726273
 Q     68  21  20     6.132998375737   135.79810334   105.56656525
 Q    128  68  21     2.839246698991    16.39465509    71.57501442
 Q    129 128  68     1.580493552795    26.23072056   197.88441106
 Q     96  95  97    10.294446805666   148.11977217   158.04325081
 Q    131  96  95     2.747651401309   160.92622525   296.63177607
 Q    132 131  96     1.538589905240    27.09515391   311.46151244
 Q     43  41  20     5.963665506414    86.41804930   139.47832273
 Q    134  43  41     2.983434123054    83.32305819   331.11765820
 Q    135 134  43     1.612480178315    23.47965697   146.89428762
 Q     91  89  18     4.409423969571   137.31408770    93.56381435
 Q    137  91  89     2.845465754469    99.66883164   314.91654504
 Q    138 137  91     1.564483255226    25.21682385    66.89554548
 Q     59  25  23     5.922595858732   105.00853441   236.70647550
 Q    140  59  25     2.939116516796   112.78406974   300.97967261
 Q    140  59  25     1.608488884624   108.17723195   326.85608544
 Q    128  68  21     8.430826300210   108.40686966   250.53605088
 Q    143 128  68     2.748431098090    96.64985262    84.85674367
 Q    144 143 128     1.516497863707    27.65693579     4.93471125
 Q     46  44   3     8.835717615629   104.92072467   161.25708089
 Q    146  46  44     3.060481338696   119.90217352    34.46482951
 Q    147 146  46     1.623955479690    21.19729608   102.25182032
 Q     96  95  97     4.874357992719   159.93335791   230.84843771
 Q    149  96  95     2.844273252804    60.15595037   140.83894905
 Q    150 149  96     1.566764176769    25.31051930    54.37061148
 Q    130 129 128     8.885672330343   107.16620265   211.44070180
 Q    152 130 129     2.817466961655    96.44969830   162.80474878
 Q    153 152 130     1.529277730700    25.28067647   313.63612355
 Q    152 130 129     4.438443342766    73.43529009   251.54806935
 Q    155 152 130     2.985886892120   110.19100371   223.19224633
 Q    155 152 130     1.607267345718   129.14161445   239.37268358
 Q     79  77  12     4.966098170406   156.16249129   127.80334568
 Q    158  79  77     2.966448723816    83.62993002   158.59697173
 Q    159 158  79     1.602928934061    24.69100201    52.90030449
 Q     87  86  63     7.524314267983   129.89664959   351.55920948
 Q    161  87  86     3.048556429089    44.81696666    31.86893310
 Q    162 161  87     1.625823548322    22.27096351   246.05114849
 Q     49  47  21     4.694590919083    89.45289905   175.50762552
 Q    164  49  47     2.969095942609    71.48008286   147.66554929
 Q    165 164  49     1.593096292404    22.53671876   132.21090675
 Q     84  83  17     4.400628095617   169.35092124   111.94052980
 Q    167  84  83     2.975943691644    78.17350495    31.34193496
 Q    167  84  83     1.591526407593    58.75816500    21.10286413
 Q    100  98  64     6.952009401988   141.52976889   348.03257288
 Q    170 100  98     2.685871948951    74.83658048   321.12653540
 Q    171 170 100     1.455334521405    28.52653971   170.07581802
 Q     99  98  64     4.595610372494   171.63175757   236.57781710
 Q    173  99  98     2.989054562282    62.69581997    64.55594496
 Q    174 173  99     1.611483281664    24.39698836   331.06463081
 Q    108 107  29     9.755124326983    95.23975307   168.74116423
 Q    176 108 107     3.019011236366    56.89454564   192.85832942
 Q    176 108 107     1.609820415385    58.54006725   167.50036814
 Q    150 149  96     5.910373387443    88.81078636   170.11041786
 Q    179 150 149     3.041989542206    70.26347396   116.60572937
 Q    180 179 150     1.621314542076    20.45782343    39.27202038
 Q    161  87  86     7.140464667137    96.69798590   271.81517588
 Q    182 161  87     2.856550928637    49.48018089    66.17077450
 Q    182 161  87     1.558995428008    38.55300309    99.67245157
 Q    176 108 107     4.443951270609   113.41483071    54.39284774
 Q    185 176 108     2.889860253448    81.53636905   127.44017553
 Q    186 185 176     1.552453437254    25.01141666   101.99601522
 Q    159 158  79     5.642343771680    82.06183942   207.17898441
 Q    188 159 158     2.824050133155    48.77104591   236.36960342
 Q    189 188 159     1.562541854038    27.50625709   290.34248735
 Q     97  95  14     5.817809713387   102.67781241   296.07776547
 Q    191  97  95     2.802407151505   103.61352098   176.48746549
 Q    192 191  97     1.547961408396    27.10028231   239.77886598
 Q    123 122  72     8.895794199015   124.67754592    14.37823932
 Q    194 123 122     3.051600537196   104.52155836   312.79246599
 Q    194 123 122     1.632727754068   112.07570933   291.21482896
 Q    133 132 131     4.532073891973    93.02370447   107.64475660
 Q    197 133 132     2.991860822489   126.09479450    52.51011192
 Q    198 197 133     1.624065425560    23.99148378   196.51443951
 Q    167  84  83     8.560125653688   157.64398886   287.98604813
 Q    200 167  84     2.876917973954    79.68104961   232.63591941
 Q    201 200 167     1.549690652735    23.39771913     6.99682046
 Q    186 185 176     5.409801092203   119.16291318   219.86197310
 Q    203 186 185     2.819367530955    55.53340634     9.72128585
 Q    203 186 185     1.524483194950    38.91200312    39.27491718
 Q    193 192 191     4.094256411740    80.85720535   202.59876717
 Q    206 193 192     2.906187451505   123.46831505    46.75629875
 Q    206 193 192     1.598243628248   150.70129529    53.96714913
 Q    179 150 149     6.365909294961    94.55319485   222.66031182
 Q    209 179 150     2.783291397510    65.07465627    72.42128310
 Q    210 209 179     1.548883912297    26.87685115    54.98958859
 Q    107  29   2     3.096960768928   116.52332332   307.86910708
 Q    212 107  29     3.011727867439   137.11559198   207.88724189
 Q    213 212 107     1.617676213062    22.19604210   187.74582190
 Q    189 188 159     3.978311132246   159.83172575   205.66112594
 Q    215 189 188     3.171025770352    83.80528697   242.53673878
 Q    216 215 189     1.683235830446    19.94790915    36.11330517
 Q    176 108 107     5.357931813013   100.50254941   310.28327277
 Q    218 176 108     2.854737662168    46.70512563    14.87315593
 Q    218 176 108     1.581622880237    37.02335672   338.08429775
 Q     70  68  21     7.360744064359   141.43738457   145.08374013
 Q    221  70  68     3.126226209378    92.21811056   202.97247198
 Q    222 221  70     1.637859555564    21.59419253    43.51805816
 Q    167  84  83     4.409383475832   139.09882624   217.43122058
 Q    224 167  84     3.012083562325    79.91753067    25.30162756
 Q    225 224 167     1.646015464755    24.05403990   300.76547542
 Q    120 119  92     7.953951356901   120.51773519    92.15858019
 Q    227 120 119     2.740298376123    38.96650209   328.64431409
 Q    227 120 119     1.461211716531    16.86063112   294.20217937
 Q    162 161  87     4.896287341738   115.22568636    62.19962247
 Q    230 162 161     2.942152481366   123.20573543   321.59620828
 Q    231 230 162     1.540445584980    24.15806143     3.60182783
 Q    101  97  95     3.083613854876   141.35422609    28.55419068
 Q    233 101  97     2.994962557099   158.68214214    37.65229930
 Q    234 233 101     1.604710214160    23.50076457   192.27009545
 Q    194 123 122     4.944731225439    90.44375746   108.71333164
 Q    236 194 123     2.748431098090    68.94235272    54.59188709
 Q    237 236 194     1.554177683578    28.19759935   317.12859489
 Q     77  12  10     4.215190768758   164.53985850    19.59942760
 Q    239  77  12     2.857488373588   171.59761482   293.22021111
 Q    239  77  12     1.564026671748   156.08185255    19.93299978
 Q     66  65  54     6.942217020097    92.86649178   179.92607975
 Q    242  66  65     2.918021085446    53.74392487   339.42859538
 Q    243 242  66     1.571316086932    25.87992018   177.39863387
 Q    120 119  92     4.950397217412   150.08433361   352.99381268
 Q    245 120 119     2.788738972148    90.19415321   277.29097599
 Q    245 120 119     1.543803319203   109.42105134   257.75557485
 Q    234 233 101     4.981319522799    93.96395094     5.68851914
 Q    248 234 233     3.087490978214   131.52386688   343.29413217
 Q    249 248 234     1.624065425560    22.50633265   120.66706833
 Q     72  71  61     4.267184051267   166.88648560   352.80594435
 Q    251  72  71     2.947124692895    80.59293379   234.08798293
 Q    251  72  71     1.602260443478    56.15246403   236.31952087
 Q    180 179 150     7.866210604630   136.87173910    81.51005258
 Q    254 180 179     2.876048945699    66.54513075   284.52745780
 Q    254 180 179     1.558995428008    83.54115494   302.70848171
 Q    158  79  77     3.650547883417   123.28263175   246.94035534
 Q    257 158  79     2.905142800796   107.87386995    80.15027662
 Q    257 158  79     1.600253296195   133.06414363    78.37092715
 Q    195 194 123     4.256290878335    92.45978816    85.77772711
 Q    260 195 194     2.991502723086   117.73623330    17.58818980
 Q    261 260 195     1.623625597407    23.61727297   308.41832482
 Q     91  89  18     4.158900414213    97.21189767   224.43263137
 Q    263  91  89     2.862919501048   150.16916869   241.98433805
 Q    264 263  91     1.569838163866    25.95492585   101.96783109
 Q    131  96  95     5.121053224471    58.06641355    63.22923561
 Q    266 131  96     2.843268652949    56.64055848   288.69739676
 Q    266 131  96     1.577553517884    49.93593630   256.52936931
 Q    256 254 180     4.055741481379   119.57517048   205.66868604
 Q    269 256 254     2.774038152127   137.41335237     8.57197078
 Q    269 256 254     1.509535189370   163.95148223     6.30930038
 Q    136 135 134     4.305756650524   129.60403414   207.76810617
 Q    272 136 135     2.843457042457   115.83025822   143.29829326
 Q    272 136 135     1.582187241675   142.66417365   135.81547441
 Q    170 100  98     4.037341397388    40.31885789   197.81741972
 Q    275 170 100     2.789763208330    95.81215999   298.96928285
 Q    275 170 100     1.536150923672    90.87098698   324.88008139
 Q    114 113  83     5.629893461583    82.63156195    28.21377186
 Q    278 114 113     2.835156062042    90.32303239   307.41341057
 Q    278 114 113     1.535802181545   105.12098757   286.45574066
 Q     67  65  54     4.434740748930   157.62712243   217.50865358
 Q    281  67  65     2.789507184542    62.28481859   270.77773725
 Q    282 281  67     1.511426541955    25.67154454   321.14597109
 Q    128  68  21     6.170035409387   134.59263137    31.31172176
 Q    284 128  68     2.966930212007    59.63939218    69.07936227
 Q    285 284 128     1.605933698126    23.33656606   134.28238858
 Q     38  33  32     6.100304075400   158.31558035    53.01011911
 Q    287  38  33     2.871202401806    16.03199422    92.25998292
 Q    288 287  38     1.556932505859    27.01655994   170.77476892
 Q    146  46  44     3.938889233791    42.77828142    38.90188476
 Q    290 146  46     2.840755599026   142.06482076   326.88195408
 Q    291 290 146     1.533475207206    26.61575899   147.10751279
 Q    235 234 233     3.510112246667    83.69583938   107.29406208
 Q    293 235 234     2.883984599175   121.65758863    29.69993184
 Q    293 235 234     1.598467049459   147.88736701    30.71251898
 Q    251  72  71     3.905886095835   144.18203296    19.51476528
 Q    296 251  72     3.013505922028    94.39529605    87.89501877
 Q    297 296 251     1.648941716780    24.13005730    37.25157602
 Q     46  44   3     4.358431188260   167.55705106   327.55547664
 Q    299  46  44     2.991383347092    60.05741481   247.41334641
 Q    299  46  44     1.627140893750    57.56920760   219.37189404
 Q    145 144 143     3.441221903090   131.95571734   155.85586148
 Q    302 145 144     2.841698254686   132.16547320   282.13018034
 Q    302 145 144     1.553488214701   155.80492275   272.25399829
 Q    209 179 150     3.965138996872    53.55992926   283.52324884
 Q    305 209 179     2.900283310405    98.81142001   158.31554796
 Q    306 305 209     1.592535796911    24.83343353    52.75343626
 Q    117 116  37     5.000209636895   149.26268268   126.72954178
 Q    308 117 116     2.678749285048    58.69653457   292.99845530
 Q    308 117 116     1.503253087202    30.71417950   277.71638131
 Q    114 113  83     4.790856414312   148.31821272   239.31955951
 Q    311 114 113     2.940027635345    57.28713244   114.73803442
 Q    311 114 113     1.581622880237    37.37522705   136.31187933
 Q    100  98  64     4.625700642658    79.05227116   317.12909197
 Q    314 100  98     2.808834918236   134.58258490   119.43192568
 Q    314 100  98     1.556588419699   127.79640287   153.15709809
 Q    219 218 176     4.013210638704    92.15790252   172.32484663
 Q    317 219 218     3.056277859997   112.13939454   212.47044411
 Q    317 219 218     1.627140893750    89.61460006   215.85191195
 Q    213 212 107     3.970988681388   110.63433291   257.68565096
 Q    320 213 212     3.050430085889    96.38116810    98.47037617
 Q    320 213 212     1.623515621751   109.93042994    80.69972617
 Q    228 227 120     4.525134585927   155.06736787    93.13904392
 Q    323 228 227     2.859736987678    78.61392685   133.50029846
 Q    324 323 228     1.578911137342    25.84859311    27.73945112
 Q    270 269 256     5.659753432056   143.82995611    24.61100664
 Q    326 270 269     2.891342739996    57.16816244   117.67608673
 Q    327 326 270     1.591189802195    26.54601494     6.11310197
 Q    137  91  89     5.041780825777   122.92209450   105.83531961
 Q    329 137  91     2.976243670849    68.80646064   315.20813233
 Q    329 137  91     1.612923045716    71.29993917   342.93224553
 Q    228 227 120     4.048470871028   130.99657449   306.16665408
 Q    332 228 227     3.056277859997   178.79725128   346.92160087
 Q    332 228 227     1.604153776606   157.20744809    19.78407199
 Q     57  56  28     8.604087238755   119.25344874   107.85983144
 Q    335  57  56     2.896772032954    83.52393130   166.73871980
 Q    335  57  56     1.607378433069   108.20294271   157.73126577
 Q    108 107  29     4.360438124847   160.07705554   328.02844364
 Q    338 108 107     3.038994561380    75.21112610   174.90435640
 Q    338 108 107     1.608044796022    61.25401513   156.94027615
 Q    148 147 146     3.835259595306   137.53965955   209.89983632
 Q    341 148 147     2.689791331840   132.70919632   174.06858328
 Q    342 341 148     1.488091838713    27.63400243   183.53087620
 Q    208 206 193     3.803657736806    86.21419424   208.03206048
 Q    344 208 206     2.776868804039   135.38115019    75.69658202
 Q    345 344 208     1.510126491516    25.94809938   199.32352776
 Q    258 257 158     4.881825023939   103.21644850   106.62249117
 Q    347 258 257     3.008524721065   141.15190005   125.71719822
 Q    348 347 258     1.620433273066    24.61638918   146.24916777
 Q    198 197 133     5.778268350725   158.30974097   204.73522533
 Q    350 198 197     2.976783557238   109.47553690   167.73640568
 Q    351 350 198     1.602706134848    24.33397888   100.87121632
 Q    247 245 120     5.063972429670    88.86406038   196.48648473
 Q    353 247 245     2.965064009739   149.03519709   256.10110231
 Q    354 353 247     1.576194729072    23.61757349    37.12543790
 Q     59  25  23     3.141097754779   143.96874711   265.90989970
 Q    356  59  25     2.956077758689   132.16791359    58.05681758
 Q    357 356  59     1.625384195916    27.00214844   167.24243612
 Q    284 128  68     4.431518587497   109.86348147   283.13013341
 Q    359 284 128     2.839183810753    98.77345109   346.51893305
 Q    359 284 128     1.560483620186    78.34213138   330.58858306
 Q    315 314 100     4.439609824641    85.85013113   181.10355335
 Q    362 315 314     2.883860772525   122.90904587    41.64086208
 Q    362 315 314     1.580380575665   126.06653523    11.61644807
 Q    296 251  72     4.591295664168   126.85615142   241.45155783
 Q    365 296 251     3.062347699407    58.65182500    62.01751792
 Q    365 296 251     1.643627259301    48.51989001    85.88237709
 Q    150 149  96     3.901128954429   154.52662818   204.88239732
 Q    368 150 149     2.996571806840    80.97685601    77.43352287
 Q    369 368 150     1.639385072080    24.62905718    93.30366884
 Q    162 161  87     4.539238608267   128.31532076   145.21743665
 Q    371 162 161     3.022734946027    94.59485191   220.27101289
 Q    372 371 162     1.643627259301    23.46499004     7.15949543
 Q    102 101  97     4.263625883689    91.49831296   297.22198009
 Q    374 102 101     2.750119682775   119.03277608   309.40011321
 Q    375 374 102     1.529978109821    28.27191590   226.17354457
 Q    167  84  83     4.778466891081   155.65255427    67.48905675
 Q    377 167  84     2.888871506433    96.91338840   109.84868283
 Q    377 167  84     1.566194257803    93.65773808    85.61032477
 Q    188 159 158     5.905174956204    81.01353509    70.32423011
 Q    380 188 159     2.930233497919    84.02723992   226.63879995
 Q    381 380 188     1.605377684642    24.17107906   104.33037498
 Q    359 284 128     4.576025582670    62.39755208    57.13368275
 Q    383 359 284     2.985408461274   135.23397653   300.42106654
 Q    384 383 359     1.630977073759    24.98478957   220.21721689
 Q    282 281  67     3.964373399953   108.10811441   225.99149578
 Q    386 282 281     2.903175379729   166.32786531   148.89299646
 Q    386 282 281     1.554866846727   148.40762631   103.89639529
 Q    240 239 241     4.237876756121   164.92775420   283.53077288
 Q    389 240 239     2.994485576278    83.63763712   269.71368748
 Q    389 240 239     1.618889897940    64.75379293   285.22415671
 Q    352 351 350     7.133985217445   104.35853393   231.10854212
 Q    392 352 351     3.021848764687    26.60710685   205.56856866
 Q    392 352 351     1.621314542076    49.05693630   211.73719628
 Q    104  44   3     3.703766806632    91.76941192   170.82253782
 Q    395 104  44     2.765787056017   166.24516983    96.01501977
 Q    396 395 104     1.561169999643    28.13033158   156.35149370
 Q    343 342 341     3.514992205804   106.18592671   195.13123493
 Q    398 343 342     2.869025009498   160.24050137   286.96217076
 Q    399 398 343     1.567561715215    26.11752911   213.56960540
 Q    172 171 170     3.899343530150   113.53696329   223.34672536
 Q    401 172 171     2.879027379062   129.84020431    71.57336815
 Q    402 401 172     1.564711497004    25.52092602   173.15181579
 Q     76  74  38     6.472829248816    95.90331703   267.32994187
 Q    404  76  74     2.999192437797    73.84466482    50.84413167
 Q    404  76  74     1.611040018478    82.17440471    74.40957852
 Q    320 213 212     5.989388529470   164.08642942   298.34893852
 Q    407 320 213     2.890107387348    78.26702262   200.49018584
 Q    408 407 320     1.562084703105    22.97861672   213.76419839
 Q    146  46  44     6.835743098532    97.66494130   229.83798547
 Q    410 146  46     2.849290939077   110.54740836   322.20762236
 Q    411 410 146     1.545537215881    25.84637643   354.51947319
 Q    339 338 108     4.697100480682   161.79623198   195.60210006
 Q    413 339 338     2.894428814885    68.36906856   149.31494693
 Q    414 413 339     1.578006187482    23.78248630    66.09058540
 Q    308 117 116     4.458512369615   125.78435826    41.31246983
 Q    416 308 117     3.113406247072    65.98764720   205.63936641
 Q    416 308 117     1.649807757657    62.62570921   182.97536900
 Q    294 293 235     4.145052999277   119.61597948    28.27462923
 Q    419 294 293     2.704157820160    90.74843563   158.73969374
 Q    419 294 293     1.517674812168    71.77993485   180.94307585
 Q    360 359 284     5.009200260261   125.31829248   120.02090025
 Q    422 360 359     2.736647077531    78.88240209   315.42320080
 Q    423 422 360     1.538589905240    28.82392222   142.09640588
 Q    195 194 123     4.621182205520   144.51219835    36.38922756
 Q    425 195 194     2.995439461968    66.19446360   165.48397083
 Q    425 195 194     1.595448223253    44.63383117   154.75599671
 Q    295 293 235     4.280761536850    94.58883238   246.98597430
 Q    428 295 293     2.940513449805   138.66482086   292.97044160
 Q    428 295 293     1.608044796022   160.88161469   272.66107694
 Q    335  57  56     5.923078203911    73.72340559    50.78083500
 Q    431 335  57     2.804508933280    78.24080466   180.41159096
 Q    432 431 335     1.569041782531    27.50059811   190.45582613
 Q    216 215 189     4.863246094523   157.17524346   141.09983772
 Q    434 216 215     2.855237988626    74.84116392    71.43584300
 Q    435 434 216     1.574381186427    25.16687714    33.36062112
 Q    127 125 124     3.738315827738   137.89596809   139.09013002
 Q    437 127 125     2.741210440844   136.07150119   170.21146248
 Q    438 437 127     1.544034617926    27.55329503   185.99595318
 Q    124 123 122     3.471442852862   111.51718466   138.24212420
 Q    440 124 123     2.826957030614   136.83430940   193.93248976
 Q    441 440 124     1.534057281703    24.89075533   178.14105928
 Q    263  91  89     4.866292471096    66.68887547   158.37175384
 Q    443 263  91     2.848476166512    68.03948548    84.90289563
 Q    443 263  91     1.560826847644    59.55324515    56.95797369
 Q    355 354 353     4.532231479994    84.54411192   180.71446006
 Q    446 355 354     2.842514970059   133.22909471   174.49084982
 Q    447 446 355     1.519321008311    26.82678376   115.17870700
 Q    431 335  57     4.582420277209    75.79198630    27.32614435
 Q    449 431 335     2.798390275530    67.56707477   237.49463975
 Q    450 449 431     1.531261306205    26.66734182    37.13338274
 Q    231 230 162     4.052217966112   108.41056645    19.34208222
 Q    452 231 230     2.837988669464   158.25431984    25.49314427
 Q    452 231 230     1.569041782531   159.86168563   104.91499164
 Q    359 284 128     4.150089857544   160.76635117   286.60576596
 Q    455 359 284     2.899606026561   100.04571477   160.22932553
 Q    456 455 359     1.558995428008    22.88753741    67.93502497
 Q    422 360 359     4.800387947135    60.38046991   200.56394850
 Q    458 422 360     2.792066365983    54.28233005   232.15237344
 Q    459 458 422     1.550036270102    26.81388063    58.22792954
 Q    440 124 123     3.669233112423   102.49814888    96.67196355
 Q    461 440 124     3.051600537196   102.43928965   357.23097645
 Q    461 440 124     1.663603097932   121.68001636    13.51619919
 Q    152 130 129     4.117391919127    71.65330296   335.43293443
 Q    464 152 130     2.856238378614    89.68335159   229.00348930
 Q    464 152 130     1.566080249122    73.91119114   249.88334836
 Q    248 234 233     3.995374455062    76.09404213   109.74036622
 Q    467 248 234     2.883179630887   136.04823607   359.37639419
 Q    468 467 248     1.571202449898    25.16969169   197.57053839
 Q    385 384 383     4.450856682838   120.17923579   238.00338110
 Q    470 385 384     3.023620867639   134.71986276   277.70842454
 Q    470 385 384     1.650997822098   135.73924654   242.44875231
 Q    420 419 294     4.276755442238   111.52610285   209.47442099
 Q    473 420 419     3.097133727132    65.84696763   153.45909586
 Q    473 420 419     1.639820673276    69.99017516   131.26077651
 Q    165 164  49     4.946825150339   155.66438323   195.51215141
 Q    476 165 164     3.000204341241    71.50480681   124.16885999
 Q    477 476 165     1.620873967464    25.24564598    67.26761504
 Q    468 467 248     4.854316192809   139.73433725   358.44554494
 Q    479 468 467     2.939541740596    78.54895314   171.43185854
 Q    480 479 468     1.594664631726    23.41066110    24.51507248
 Q    397 396 395     3.748475544733    98.28372236   127.38250787
 Q    482 397 396     2.869025009498   147.78714678    77.48319476
 Q    482 397 396     1.579928586360   165.66722224    27.62299768
 Q    123 122  72     4.123285425217   126.86157052   330.68925288
 Q    485 123 122     2.921078975209    79.16363418   115.91213003
 Q    485 123 122     1.579363417826    61.28322935   133.11750454
 Q     53  15   1     3.670254878004   141.56509978    56.13170940
 Q    488  53  15     2.970298443952   151.17700772   301.67536810
 Q    489 488  53     1.604153776606    23.40492003   204.84766048
 Q    112 110  19     5.332377223248   157.01761541    65.97380396
 Q    491 112 110     2.664044726576    81.10054987   116.89303951
 Q    492 491 112     1.503015512631    28.72243990     9.12555262
 Q    138 137  91     4.099529905964   106.00576651    84.63934340
 Q    494 138 137     2.995618281720   131.92627260   118.18339980
 Q    495 494 138     1.625713721352    24.23054477   190.75868631
 Q    406 404  76     3.926357982394   112.98903036    62.22172878
 Q    497 406 404     2.936685485349   156.43949987   234.18014335
 Q    498 497 406     1.575854848803    24.81062376   126.41385223
 Q     92  29   2     3.823089244382   103.58828799   310.26623654
 Q    500  92  29     3.060306309023   144.79092705     1.85347175
 Q    500  92  29     1.639167228072   166.96041326   349.73315817
 Q    119  92  29     4.915431592908   148.20558404   229.53099524
 Q    503 119  92     2.925659817181    81.13063703    55.78430100
 Q    503 119  92     1.583202585298    88.54064091    34.16378462
 Q    330 329 137     4.619172592503   132.49055704   223.94747439
 Q    506 330 329     3.014453788976    69.74496124   107.27109585
 Q    507 506 330     1.594328688891    24.61770126    16.29507121
 Q    479 468 467     3.743661463643   139.14319666    34.48371418
 Q    509 479 468     2.740168056381   151.15103325    91.34359423
 Q    509 479 468     1.518615714188   125.76626312    71.58316615
 Q    166 165 164     4.339174976975    83.94172330   231.69986152
 Q    512 166 165     2.728086559712   143.64881938   253.69878052
 Q    513 512 166     1.517557158398    27.36423820   199.02208418
 Q    462 461 440     3.917753677815   118.11783008   268.82415813
 Q    515 462 461     3.159405086420    89.55698641   176.81365912
 Q    516 515 462     1.697601055316    21.89225715    44.49064108
 Q    504 503 119     3.924311049603   118.26512081   125.75758599
 Q    518 504 503     2.826641208308    99.12281969   237.10846020
 Q    518 504 503     1.547730696507    76.91713718   221.61223331
 Q    262 261 260     3.420926286362    93.39103416   246.45011901
 Q    521 262 261     2.902560287161   141.76346603    38.02042157
 Q    522 521 262     1.582638585926    24.27835434   178.74472064
 Q    192 191  97     4.443911091489    94.19984879    12.30136861
 Q    524 192 191     2.912508793352   137.40694661    50.53167309
 Q    525 524 192     1.590404112547    25.14399604   255.85968304
 Q    490 489 488     3.896182698306   115.23261226   253.61268267
 Q    527 490 489     2.686536653579   134.06986368   205.89933276
 Q    528 527 490     1.493003243927    29.47726025   191.16513568
 Q    396 395 397     4.492423962986   145.21185186   157.66970773
 Q    530 396 395     2.833581167706    80.61307004    51.61790678
 Q    530 396 395     1.558651797257    56.01982116    43.25012189
 Q    309 308 117     3.848133919193   147.23783977   226.80495167
 Q    533 309 308     2.873191716488    92.33051058   203.19024103
 Q    534 533 309     1.575174868254    25.78093851    52.24472698
 Q    382 381 380     3.262282559715    94.83062322   129.21121368
 Q    536 382 381     2.858238108175   150.52321844    14.41361820
 Q    536 382 381     1.604376374786   156.78708737   309.19604808
 Q    113  83  17     3.724678493424    62.66687429    45.64453732
 Q    539 113  83     2.956017355993   118.23466668   121.41819407
 Q    540 539 113     1.597014252875    24.84591463    20.27481577
 Q    381 380 188     5.646993703846   137.03943275    40.94366905
 Q    542 381 380     2.920345373681    68.85962895    54.43353872
 Q    543 542 381     1.599695308349    25.17876777    99.73683803
 Q     74  38  33     3.947402236341   155.18528201    12.81044371
 Q    545  74  38     2.922728905413   137.86213446   248.55198585
 Q    546 545  74     1.578458727264    23.32550325   178.66260511
 Q    389 240 239     5.274604451599   105.08264037   144.79890131
 Q    548 389 240     2.703365354238    71.52708953   323.54375466
 Q    548 389 240     1.511426541955    59.98276478   296.47467132
 Q    457 456 455     4.671065102907   114.31953844   157.04817348
 Q    551 457 456     2.805527412204    92.03481836   291.81578126
 Q    551 457 456     1.551072660131   118.96426654   292.71186732
 Q    425 195 194     4.284430499629   134.96599027   273.51497155
 Q    554 425 195     2.962051528509    83.83735852   103.49005401
 Q    554 425 195     1.612701627218    60.01127113   105.83906107
 Q     62  34  32     3.864755605282   104.61276907   208.73768577
 Q    557  62  34     3.132901493995   139.33635540    28.00059938
 Q    558 557  62     1.667462473626    22.29581656   215.97595486
 Q    475 473 420     4.200551330398   117.69919764   182.34191120
 Q    560 475 473     2.826072639217   141.17515452   134.33805252
 Q    561 560 475     1.561169999643    26.71471790   162.80745083
 Q     74  38  33     4.064405115332    67.91885466   129.09883161
 Q    563  74  38     2.864727588721   112.58305629   249.96272742
 Q    563  74  38     1.581735768633   127.23874871   225.57982446
 Q    334 332 228     4.234673459327    84.91510175   292.76158757
 Q    566 334 332     3.029284630716   158.86594252   166.49924597
 Q    567 566 334     1.609043823017    23.12047865   190.07370460
 Q    258 257 158     3.759035321646   103.25368049   207.29694170
 Q    569 258 257     2.746351414767   122.22346970   215.02520402
 Q    569 258 257     1.535220768622   142.79903245   188.29072696
 Q    223 222 221     3.537121109222   104.44932396   262.54298095
 Q    572 223 222     2.937536575204   146.91303223   134.94364415
 Q    573 572 223     1.572679090878    23.82870896   164.63638530
 Q     95  14  13     4.111533392795    90.91595957   148.34342281
 Q    575  95  14     2.898682202653   161.77664102    80.42472616
 Q    575  95  14     1.564140830113   159.95701327   357.84858870
 Q    473 420 419     3.966489689776    72.31968394   266.25428811
 Q    578 473 420     2.753688276898    82.25294362   168.07262889
 Q    578 473 420     1.541025026635    67.29060655   144.51632285
 Q    234 233 101     4.201911337340   154.87859993    50.29123146
 Q    581 234 233     2.924133667211    89.78018807   256.04270383
 Q    582 581 234     1.598467049459    24.39838878    28.28428506
 Q    562 561 560     3.518038742827    82.29132378    94.24528883
 Q    584 562 561     2.797050034942   158.76356374   293.45741018
 Q    585 584 562     1.548307411769    26.31970900   249.25922932
 Q    241 239  77     3.742325770527   112.14360561    81.07888152
 Q    587 241 239     3.067707161511   152.79139512    63.47731990
 Q    587 241 239     1.650132405804   147.72571769   108.69566642
 Q     65  54  53     3.603485264072   100.41503567   282.93242392
 Q    590  65  54     3.085755555123   148.16613144   110.16512453
 Q    591 590  65     1.644170337875    21.01831112   109.67109509
 Q    389 240 239     3.787050777210    90.19888242    31.46019295
 Q    593 389 240     2.631134040670    88.21940448   204.32989323
 Q    594 593 389     1.453984318294    29.75950766   254.47082439
 Q    282 281  67     4.400668669921   126.95271576   141.94991495
 Q    596 282 281     2.945367187190    90.31097868   173.10898989
 Q    597 596 282     1.596902444547    25.22567229    14.74839304
 Q    168 167  84     4.375277167801   168.20914961   209.07036141
 Q    599 168 169     2.825503955714    72.19757227   183.90971998
 Q    600 599 168     1.530211498292    25.12288385    27.70509629
 Q    541 540 539     3.298154131295    96.51286738   156.37429985
 Q    602 541 540     3.097018422736   137.64368283   300.76879093
 Q    603 602 541     1.616351153825    23.05756688   161.99302483
 Q     41  20  13     3.427079692987    81.72525104   288.73447280
 Q    605  41  20     2.976303663062   146.94133422   275.13984131
 Q    606 605  41     1.575854848803    25.45456251   199.19622050
 Q    149  96  95     4.808823932663   148.29011115    16.43257956
 Q    608 149  96     2.781237781258    67.56026073   349.77885114
 Q    609 608 149     1.563113104689    27.50415261   305.05574783
 Q    507 506 330     3.847762701643    89.80948551    91.74236230
 Q    611 507 506     2.890786896634   161.12599168   162.55753001
 Q    612 611 507     1.560712446879    25.38675503   321.18988115
 Q    215 189 188     4.736167946695   112.33147994    12.36864208
 Q    614 215 189     2.836730082028    73.70059728   113.54062202
 Q    614 215 189     1.544150254295    54.50169844   132.66471935
 Q    157 155 152     3.666166107077   112.25011466   128.66746366
 Q    617 157 155     2.924988409297   144.18269878   118.09382820
 Q    617 157 155     1.616019719253   167.30526725   147.83098116
 Q    410 146  46     5.292481596755   119.96577254   128.77082392
 Q    620 410 146     2.859799423942    74.00349602   235.46090716
 Q    620 410 146     1.574381186427    48.71258883   228.74081241
 Q    223 222 221     3.884846755859   131.85995383   164.20331718
 Q    623 223 222     2.669869391841   118.30285255   174.56548056
 Q    623 223 222     1.523194288441   148.74878988   166.48184694
 Q    412 411 410     3.695417315515   119.65815078   153.50866893
 Q    626 412 411     2.953902483481   164.19495550   356.38999509
 Q    627 626 412     1.565738173269    23.98602517   196.08011121

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

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

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

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

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

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



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


Reading SHARK input file final040.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    628
Number of basis functions                   ...   3012
Number of shells                            ...   1204
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            ...   2676
   # of shells in Aux-J                     ...    940
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  2.7 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    262611
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    311057
          la=0 lb=0:  69052 shell pairs
          la=1 lb=0:  76301 shell pairs
          la=1 lb=1:  20954 shell pairs
          la=2 lb=0:  38794 shell pairs
          la=2 lb=1:  22263 shell pairs
          la=2 lb=2:   5721 shell pairs
          la=3 lb=0:  15168 shell pairs
          la=3 lb=1:   8923 shell pairs
          la=3 lb=2:   4503 shell pairs
          la=3 lb=3:    932 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5824.924217199456 Eh

SHARK setup successfully completed in   9.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 380.4 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       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final040.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   5824.9242171995 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                        ... 5.122e-06
Time for diagonalization                   ...    1.210 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.427 sec
Total time needed                          ...    2.703 sec

Time for model grid setup =    2.126 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.7 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    369.966596206
     EX              =   -320.969595065
     EC              =    -12.615186403
     EX+EC           =   -333.584781467
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.2 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                  ...   477358
Total number of batches                      ...     7661
Average number of points per batch           ...       62
Average number of grid points per atom       ...      760
Time for grid setup =    7.268 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                  ...    60769
Total number of batches                      ...     1213
Average number of points per batch           ...       50
Average number of grid points per atom       ...       97
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                  ...   132503
Total number of batches                      ...     2279
Average number of points per batch           ...       58
Average number of grid points per atom       ...      211
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                  ...   283110
Total number of batches                      ...     4622
Average number of points per batch           ...       61
Average number of grid points per atom       ...      451
UseSFitting                                  ... on

Time for X-Grid setup             =   14.158 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.210 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2918.5225422465   0.000000000000 0.94720444  0.00079643  0.4013384 0.7000
  1  -2920.2273939562  -1.704851709712 0.68990165  0.00056436  0.1526161 0.7000
                               ***Turning on DIIS***
  2  -2920.7647579120  -0.537363955753 0.30990948  0.00050257  0.0361530 0.0000
  3  -2921.7434174294  -0.978659517465 0.63650967  0.00047467  0.0886526 0.0000
  4  -2921.9254371689  -0.182019739456 0.14793427  0.00012132  0.0183876 0.0000
  5  -2921.9315071712  -0.006070002320 0.03559972  0.00003586  0.0050077 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  -2921.93190558  -0.0003984132  0.000222  0.000222  0.004020  0.000010
               *** Restarting incremental Fock matrix formation ***
  7  -2921.93199304  -0.0000874534  0.000106  0.000239  0.015127  0.000033
  8  -2921.93199536  -0.0000023212  0.000112  0.000089  0.004149  0.000007
  9  -2921.93200248  -0.0000071207  0.000019  0.000038  0.003804  0.000007
 10  -2921.93200260  -0.0000001201  0.000017  0.000014  0.000855  0.000001
 11  -2921.93200277  -0.0000001721  0.000003  0.000008  0.000668  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.209931534 Eh
New exchange energy                            =    -65.209919079 Eh
Exchange energy change after final integration =      0.000012455 Eh
Total energy after final integration           =  -2921.931990327 Eh
Final COS-X integration done in                =    93.712 sec

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

Total Energy       :        -2921.93199033 Eh          -79509.81166 eV

Components:
Nuclear Repulsion  :         5824.92421720 Eh          158504.24615 eV
Electronic Energy  :        -8746.85620753 Eh         -238014.05781 eV
One Electron Energy:       -15747.49733341 Eh         -428511.18753 eV
Two Electron Energy:         7000.64112589 Eh          190497.12972 eV
Max COSX asymmetry :            0.00002104 Eh               0.00057 eV

Virial components:
Potential Energy   :        -5660.53189509 Eh         -154030.90365 eV
Kinetic Energy     :         2738.59990477 Eh           74521.09199 eV
Virial Ratio       :            2.06694373


DFT components:
N(Alpha)           :      185.000250213828 electrons
N(Beta)            :      185.000250213828 electrons
N(Total)           :      370.000500427656 electrons
E(X)               :     -259.765971139497 Eh       
E(C)               :      -14.978766611861 Eh       
E(XC)              :     -274.744737751358 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -9.9449e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4801e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.3081e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9336e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final040.orca.gbw) ****
             **** DENSITY final040.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final040.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final040.orca.gbw) ****
             **** DENSITY final040.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.185163      -522.0548 
   1   2.0000     -19.177027      -521.8334 
   2   2.0000     -19.170408      -521.6533 
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 898   0.0000       1.336671        36.3727 
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 910   0.0000       1.368327        37.2341 
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 1007   0.0000       1.598446        43.4959 
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 1027   0.0000       1.659104        45.1465 
 1028   0.0000       1.663377        45.2628 
 1029   0.0000       1.667042        45.3625 
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 1324   0.0000       2.273228        61.8577 
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 1507   0.0000       2.936942        79.9182 
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 1512   0.0000       3.029745        82.4436 
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 1524   0.0000       3.180452        86.5445 
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 1533   0.0000       3.252362        88.5013 
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 1537   0.0000       3.264623        88.8349 
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 1763   0.0000       3.905314       106.2690 
 1764   0.0000       3.906607       106.3042 
 1765   0.0000       3.908673       106.3604 
 1766   0.0000       3.909519       106.3834 
 1767   0.0000       3.915561       106.5478 
 1768   0.0000       3.916150       106.5639 
 1769   0.0000       3.920002       106.6687 
 1770   0.0000       3.920953       106.6946 
 1771   0.0000       3.922646       106.7406 
 1772   0.0000       3.925040       106.8058 
 1773   0.0000       3.925136       106.8084 
 1774   0.0000       3.929244       106.9202 
 1775   0.0000       3.932185       107.0002 
 1776   0.0000       3.935057       107.0783 
 1777   0.0000       3.936658       107.1219 
 1778   0.0000       3.937168       107.1358 
 1779   0.0000       3.939326       107.1945 
 1780   0.0000       3.940649       107.2305 
 1781   0.0000       3.943432       107.3062 
 1782   0.0000       3.947126       107.4068 
 1783   0.0000       3.949848       107.4808 
 1784   0.0000       3.951785       107.5335 
 1785   0.0000       3.952983       107.5661 
 1786   0.0000       3.953659       107.5845 
 1787   0.0000       3.954596       107.6100 
 1788   0.0000       3.956058       107.6498 
 1789   0.0000       3.958651       107.7204 
 1790   0.0000       3.965025       107.8938 
 1791   0.0000       3.967313       107.9561 
 1792   0.0000       3.971034       108.0573 
 1793   0.0000       3.972450       108.0959 
 1794   0.0000       3.974811       108.1601 
 1795   0.0000       3.975355       108.1749 
 1796   0.0000       3.978027       108.2476 
 1797   0.0000       3.978745       108.2672 
 1798   0.0000       3.980484       108.3145 
 1799   0.0000       3.982255       108.3627 
 1800   0.0000       3.983680       108.4014 
 1801   0.0000       3.987045       108.4930 
 1802   0.0000       3.988824       108.5414 
 1803   0.0000       3.990305       108.5817 
 1804   0.0000       3.992355       108.6375 
 1805   0.0000       3.994073       108.6843 
 1806   0.0000       3.996401       108.7476 
 1807   0.0000       3.998685       108.8097 
 1808   0.0000       4.001076       108.8748 
 1809   0.0000       4.002772       108.9210 
 1810   0.0000       4.004648       108.9720 
 1811   0.0000       4.005263       108.9888 
 1812   0.0000       4.007107       109.0389 
 1813   0.0000       4.007865       109.0596 
 1814   0.0000       4.010692       109.1365 
 1815   0.0000       4.011189       109.1500 
 1816   0.0000       4.012208       109.1777 
 1817   0.0000       4.015758       109.2743 
 1818   0.0000       4.017451       109.3204 
 1819   0.0000       4.021087       109.4193 
 1820   0.0000       4.022481       109.4573 
 1821   0.0000       4.023464       109.4840 
 1822   0.0000       4.027684       109.5988 
 1823   0.0000       4.028805       109.6293 
 1824   0.0000       4.032046       109.7176 
 1825   0.0000       4.033395       109.7542 
 1826   0.0000       4.033861       109.7669 
 1827   0.0000       4.035296       109.8060 
 1828   0.0000       4.037589       109.8684 
 1829   0.0000       4.040153       109.9382 
 1830   0.0000       4.040626       109.9510 
 1831   0.0000       4.043919       110.0406 
 1832   0.0000       4.045252       110.0769 
 1833   0.0000       4.047597       110.1407 
 1834   0.0000       4.049417       110.1902 
 1835   0.0000       4.049858       110.2022 
 1836   0.0000       4.052044       110.2617 
 1837   0.0000       4.053191       110.2929 
 1838   0.0000       4.056638       110.3867 
 1839   0.0000       4.057459       110.4091 
 1840   0.0000       4.060270       110.4856 
 1841   0.0000       4.060927       110.5034 
 1842   0.0000       4.063484       110.5730 
 1843   0.0000       4.064047       110.5883 
 1844   0.0000       4.066878       110.6654 
 1845   0.0000       4.068193       110.7012 
 1846   0.0000       4.071125       110.7809 
 1847   0.0000       4.072610       110.8213 
 1848   0.0000       4.074289       110.8670 
 1849   0.0000       4.076543       110.9284 
 1850   0.0000       4.077504       110.9545 
 1851   0.0000       4.079694       111.0141 
 1852   0.0000       4.080095       111.0250 
 1853   0.0000       4.080937       111.0479 
 1854   0.0000       4.083799       111.1258 
 1855   0.0000       4.086277       111.1932 
 1856   0.0000       4.087091       111.2154 
 1857   0.0000       4.091711       111.3411 
 1858   0.0000       4.092422       111.3605 
 1859   0.0000       4.093924       111.4013 
 1860   0.0000       4.095664       111.4487 
 1861   0.0000       4.096753       111.4783 
 1862   0.0000       4.101153       111.5981 
 1863   0.0000       4.101590       111.6099 
 1864   0.0000       4.104752       111.6960 
 1865   0.0000       4.105605       111.7192 
 1866   0.0000       4.107848       111.7802 
 1867   0.0000       4.111570       111.8815 
 1868   0.0000       4.114033       111.9485 
 1869   0.0000       4.115591       111.9909 
 1870   0.0000       4.116746       112.0224 
 1871   0.0000       4.120789       112.1324 
 1872   0.0000       4.121673       112.1564 
 1873   0.0000       4.124232       112.2261 
 1874   0.0000       4.125828       112.2695 
 1875   0.0000       4.129527       112.3701 
 1876   0.0000       4.132514       112.4514 
 1877   0.0000       4.133228       112.4709 
 1878   0.0000       4.134020       112.4924 
 1879   0.0000       4.137226       112.5797 
 1880   0.0000       4.141618       112.6992 
 1881   0.0000       4.143886       112.7609 
 1882   0.0000       4.144860       112.7874 
 1883   0.0000       4.145860       112.8146 
 1884   0.0000       4.147463       112.8582 
 1885   0.0000       4.148832       112.8955 
 1886   0.0000       4.150037       112.9282 
 1887   0.0000       4.154220       113.0421 
 1888   0.0000       4.157647       113.1353 
 1889   0.0000       4.159990       113.1991 
 1890   0.0000       4.164762       113.3289 
 1891   0.0000       4.165499       113.3490 
 1892   0.0000       4.166323       113.3714 
 1893   0.0000       4.167961       113.4160 
 1894   0.0000       4.171781       113.5199 
 1895   0.0000       4.173024       113.5538 
 1896   0.0000       4.178311       113.6976 
 1897   0.0000       4.180525       113.7579 
 1898   0.0000       4.181986       113.7976 
 1899   0.0000       4.185473       113.8925 
 1900   0.0000       4.188556       113.9764 
 1901   0.0000       4.189926       114.0137 
 1902   0.0000       4.193444       114.1094 
 1903   0.0000       4.194123       114.1279 
 1904   0.0000       4.195084       114.1540 
 1905   0.0000       4.198695       114.2523 
 1906   0.0000       4.200988       114.3147 
 1907   0.0000       4.203500       114.3831 
 1908   0.0000       4.204811       114.4187 
 1909   0.0000       4.209008       114.5329 
 1910   0.0000       4.209885       114.5568 
 1911   0.0000       4.211825       114.6096 
 1912   0.0000       4.213383       114.6520 
 1913   0.0000       4.218242       114.7842 
 1914   0.0000       4.221471       114.8721 
 1915   0.0000       4.221849       114.8823 
 1916   0.0000       4.223574       114.9293 
 1917   0.0000       4.228137       115.0535 
 1918   0.0000       4.228588       115.0657 
 1919   0.0000       4.230832       115.1268 
 1920   0.0000       4.235330       115.2492 
 1921   0.0000       4.239068       115.3509 
 1922   0.0000       4.241249       115.4102 
 1923   0.0000       4.242605       115.4472 
 1924   0.0000       4.246433       115.5513 
 1925   0.0000       4.248410       115.6051 
 1926   0.0000       4.249774       115.6422 
 1927   0.0000       4.250477       115.6614 
 1928   0.0000       4.252563       115.7181 
 1929   0.0000       4.255283       115.7921 
 1930   0.0000       4.257553       115.8539 
 1931   0.0000       4.263415       116.0134 
 1932   0.0000       4.266269       116.0911 
 1933   0.0000       4.270027       116.1933 
 1934   0.0000       4.272763       116.2678 
 1935   0.0000       4.273028       116.2750 
 1936   0.0000       4.276998       116.3830 
 1937   0.0000       4.279818       116.4598 
 1938   0.0000       4.281618       116.5087 
 1939   0.0000       4.285819       116.6231 
 1940   0.0000       4.286798       116.6497 
 1941   0.0000       4.287540       116.6699 
 1942   0.0000       4.290705       116.7560 
 1943   0.0000       4.292657       116.8091 
 1944   0.0000       4.296216       116.9060 
 1945   0.0000       4.300077       117.0110 
 1946   0.0000       4.304533       117.1323 
 1947   0.0000       4.307638       117.2168 
 1948   0.0000       4.309409       117.2650 
 1949   0.0000       4.312610       117.3521 
 1950   0.0000       4.316460       117.4569 
 1951   0.0000       4.319525       117.5403 
 1952   0.0000       4.320752       117.5736 
 1953   0.0000       4.323149       117.6389 
 1954   0.0000       4.323890       117.6590 
 1955   0.0000       4.325060       117.6909 
 1956   0.0000       4.329571       117.8136 
 1957   0.0000       4.330341       117.8346 
 1958   0.0000       4.336085       117.9909 
 1959   0.0000       4.341426       118.1362 
 1960   0.0000       4.342199       118.1573 
 1961   0.0000       4.349347       118.3518 
 1962   0.0000       4.352485       118.4371 
 1963   0.0000       4.354827       118.5009 
 1964   0.0000       4.359719       118.6340 
 1965   0.0000       4.362931       118.7214 
 1966   0.0000       4.366862       118.8284 
 1967   0.0000       4.370965       118.9400 
 1968   0.0000       4.371725       118.9607 
 1969   0.0000       4.375562       119.0651 
 1970   0.0000       4.383583       119.2834 
 1971   0.0000       4.386356       119.3588 
 1972   0.0000       4.392657       119.5303 
 1973   0.0000       4.396019       119.6218 
 1974   0.0000       4.398237       119.6821 
 1975   0.0000       4.405169       119.8707 
 1976   0.0000       4.406552       119.9084 
 1977   0.0000       4.409599       119.9913 
 1978   0.0000       4.415390       120.1489 
 1979   0.0000       4.424067       120.3850 
 1980   0.0000       4.426666       120.4557 
 1981   0.0000       4.428864       120.5155 
 1982   0.0000       4.434137       120.6590 
 1983   0.0000       4.437840       120.7598 
 1984   0.0000       4.440573       120.8341 
 1985   0.0000       4.444354       120.9370 
 1986   0.0000       4.449218       121.0694 
 1987   0.0000       4.452689       121.1638 
 1988   0.0000       4.460186       121.3678 
 1989   0.0000       4.464445       121.4837 
 1990   0.0000       4.470293       121.6429 
 1991   0.0000       4.474809       121.7658 
 1992   0.0000       4.479012       121.8801 
 1993   0.0000       4.485594       122.0592 
 1994   0.0000       4.493609       122.2773 
 1995   0.0000       4.495971       122.3416 
 1996   0.0000       4.501807       122.5004 
 1997   0.0000       4.515007       122.8596 
 1998   0.0000       4.517505       122.9276 
 1999   0.0000       4.526683       123.1773 
 2000   0.0000       4.528442       123.2252 
 2001   0.0000       4.534122       123.3797 
 2002   0.0000       4.536928       123.4561 
 2003   0.0000       4.548407       123.7684 
 2004   0.0000       4.558086       124.0318 
 2005   0.0000       4.562969       124.1647 
 2006   0.0000       4.567912       124.2992 
 2007   0.0000       4.574241       124.4714 
 2008   0.0000       4.580440       124.6401 
 2009   0.0000       4.585687       124.7829 
 2010   0.0000       4.587570       124.8341 
 2011   0.0000       4.591101       124.9302 
 2012   0.0000       4.599903       125.1697 
 2013   0.0000       4.601679       125.2180 
 2014   0.0000       4.606645       125.3532 
 2015   0.0000       4.613198       125.5315 
 2016   0.0000       4.619960       125.7155 
 2017   0.0000       4.623392       125.8089 
 2018   0.0000       4.626420       125.8913 
 2019   0.0000       4.628933       125.9597 
 2020   0.0000       4.630578       126.0044 
 2021   0.0000       4.638477       126.2194 
 2022   0.0000       4.642922       126.3403 
 2023   0.0000       4.647213       126.4571 
 2024   0.0000       4.649242       126.5123 
 2025   0.0000       4.652202       126.5929 
 2026   0.0000       4.654081       126.6440 
 2027   0.0000       4.655105       126.6718 
 2028   0.0000       4.663693       126.9055 
 2029   0.0000       4.667551       127.0105 
 2030   0.0000       4.669283       127.0577 
 2031   0.0000       4.671527       127.1187 
 2032   0.0000       4.675026       127.2139 
 2033   0.0000       4.676602       127.2568 
 2034   0.0000       4.681628       127.3936 
 2035   0.0000       4.682737       127.4237 
 2036   0.0000       4.687121       127.5431 
 2037   0.0000       4.690076       127.6235 
 2038   0.0000       4.693846       127.7260 
 2039   0.0000       4.696051       127.7861 
 2040   0.0000       4.697750       127.8323 
 2041   0.0000       4.703381       127.9855 
 2042   0.0000       4.704389       128.0129 
 2043   0.0000       4.706612       128.0734 
 2044   0.0000       4.712738       128.2401 
 2045   0.0000       4.715712       128.3211 
 2046   0.0000       4.717579       128.3719 
 2047   0.0000       4.722165       128.4966 
 2048   0.0000       4.722923       128.5173 
 2049   0.0000       4.725935       128.5992 
 2050   0.0000       4.730466       128.7225 
 2051   0.0000       4.734770       128.8396 
 2052   0.0000       4.736734       128.8931 
 2053   0.0000       4.738183       128.9325 
 2054   0.0000       4.740138       128.9857 
 2055   0.0000       4.740959       129.0081 
 2056   0.0000       4.742062       129.0381 
 2057   0.0000       4.746618       129.1620 
 2058   0.0000       4.749834       129.2496 
 2059   0.0000       4.750222       129.2601 
 2060   0.0000       4.752604       129.3249 
 2061   0.0000       4.754311       129.3714 
 2062   0.0000       4.758667       129.4899 
 2063   0.0000       4.760132       129.5298 
 2064   0.0000       4.761472       129.5662 
 2065   0.0000       4.762718       129.6001 
 2066   0.0000       4.764351       129.6446 
 2067   0.0000       4.767920       129.7417 
 2068   0.0000       4.770141       129.8021 
 2069   0.0000       4.773400       129.8908 
 2070   0.0000       4.774516       129.9212 
 2071   0.0000       4.776528       129.9759 
 2072   0.0000       4.781067       130.0994 
 2073   0.0000       4.782308       130.1332 
 2074   0.0000       4.786326       130.2426 
 2075   0.0000       4.786848       130.2568 
 2076   0.0000       4.793351       130.4337 
 2077   0.0000       4.795008       130.4788 
 2078   0.0000       4.797023       130.5336 
 2079   0.0000       4.798850       130.5833 
 2080   0.0000       4.803168       130.7008 
 2081   0.0000       4.804526       130.7378 
 2082   0.0000       4.807634       130.8224 
 2083   0.0000       4.808983       130.8591 
 2084   0.0000       4.813886       130.9925 
 2085   0.0000       4.815169       131.0274 
 2086   0.0000       4.817719       131.0968 
 2087   0.0000       4.820259       131.1659 
 2088   0.0000       4.821946       131.2118 
 2089   0.0000       4.826900       131.3466 
 2090   0.0000       4.833267       131.5199 
 2091   0.0000       4.834763       131.5606 
 2092   0.0000       4.838558       131.6638 
 2093   0.0000       4.843847       131.8078 
 2094   0.0000       4.844464       131.8246 
 2095   0.0000       4.847589       131.9096 
 2096   0.0000       4.850453       131.9875 
 2097   0.0000       4.851385       132.0129 
 2098   0.0000       4.852883       132.0536 
 2099   0.0000       4.855290       132.1191 
 2100   0.0000       4.860438       132.2592 
 2101   0.0000       4.864414       132.3674 
 2102   0.0000       4.868297       132.4731 
 2103   0.0000       4.870379       132.5298 
 2104   0.0000       4.873898       132.6255 
 2105   0.0000       4.876260       132.6898 
 2106   0.0000       4.878834       132.7598 
 2107   0.0000       4.879586       132.7803 
 2108   0.0000       4.882718       132.8655 
 2109   0.0000       4.885614       132.9443 
 2110   0.0000       4.888506       133.0230 
 2111   0.0000       4.892495       133.1316 
 2112   0.0000       4.894926       133.1977 
 2113   0.0000       4.898650       133.2990 
 2114   0.0000       4.898781       133.3026 
 2115   0.0000       4.902303       133.3984 
 2116   0.0000       4.904115       133.4478 
 2117   0.0000       4.909741       133.6009 
 2118   0.0000       4.914515       133.7307 
 2119   0.0000       4.916833       133.7938 
 2120   0.0000       4.919384       133.8633 
 2121   0.0000       4.921169       133.9118 
 2122   0.0000       4.921666       133.9253 
 2123   0.0000       4.925313       134.0246 
 2124   0.0000       4.926764       134.0641 
 2125   0.0000       4.929636       134.1422 
 2126   0.0000       4.931380       134.1897 
 2127   0.0000       4.934428       134.2726 
 2128   0.0000       4.937701       134.3617 
 2129   0.0000       4.939423       134.4085 
 2130   0.0000       4.941649       134.4691 
 2131   0.0000       4.945455       134.5727 
 2132   0.0000       4.949199       134.6745 
 2133   0.0000       4.952036       134.7517 
 2134   0.0000       4.954228       134.8114 
 2135   0.0000       4.959401       134.9522 
 2136   0.0000       4.960337       134.9776 
 2137   0.0000       4.962260       135.0300 
 2138   0.0000       4.966479       135.1448 
 2139   0.0000       4.971462       135.2804 
 2140   0.0000       4.974056       135.3509 
 2141   0.0000       4.978861       135.4817 
 2142   0.0000       4.979796       135.5071 
 2143   0.0000       4.982160       135.5715 
 2144   0.0000       4.986953       135.7019 
 2145   0.0000       4.990075       135.7868 
 2146   0.0000       4.996739       135.9682 
 2147   0.0000       4.998165       136.0070 
 2148   0.0000       5.003206       136.1442 
 2149   0.0000       5.005611       136.2096 
 2150   0.0000       5.009434       136.3136 
 2151   0.0000       5.015543       136.4799 
 2152   0.0000       5.018324       136.5555 
 2153   0.0000       5.019882       136.5979 
 2154   0.0000       5.024468       136.7227 
 2155   0.0000       5.026765       136.7852 
 2156   0.0000       5.031316       136.9091 
 2157   0.0000       5.034578       136.9978 
 2158   0.0000       5.036218       137.0425 
 2159   0.0000       5.043636       137.2443 
 2160   0.0000       5.045973       137.3079 
 2161   0.0000       5.052297       137.4800 
 2162   0.0000       5.056531       137.5952 
 2163   0.0000       5.059683       137.6810 
 2164   0.0000       5.061484       137.7300 
 2165   0.0000       5.065344       137.8350 
 2166   0.0000       5.069201       137.9400 
 2167   0.0000       5.071725       138.0086 
 2168   0.0000       5.076851       138.1481 
 2169   0.0000       5.077770       138.1732 
 2170   0.0000       5.081444       138.2731 
 2171   0.0000       5.084667       138.3608 
 2172   0.0000       5.087247       138.4310 
 2173   0.0000       5.089503       138.4924 
 2174   0.0000       5.093655       138.6054 
 2175   0.0000       5.097329       138.7054 
 2176   0.0000       5.101000       138.8053 
 2177   0.0000       5.102137       138.8362 
 2178   0.0000       5.104614       138.9036 
 2179   0.0000       5.109294       139.0310 
 2180   0.0000       5.117171       139.2453 
 2181   0.0000       5.122420       139.3881 
 2182   0.0000       5.124186       139.4362 
 2183   0.0000       5.132088       139.6512 
 2184   0.0000       5.137305       139.7932 
 2185   0.0000       5.142049       139.9223 
 2186   0.0000       5.142724       139.9406 
 2187   0.0000       5.147496       140.0705 
 2188   0.0000       5.153328       140.2292 
 2189   0.0000       5.159691       140.4023 
 2190   0.0000       5.166188       140.5791 
 2191   0.0000       5.170385       140.6933 
 2192   0.0000       5.172526       140.7516 
 2193   0.0000       5.181797       141.0039 
 2194   0.0000       5.183551       141.0516 
 2195   0.0000       5.192947       141.3073 
 2196   0.0000       5.197313       141.4261 
 2197   0.0000       5.211029       141.7993 
 2198   0.0000       5.215305       141.9157 
 2199   0.0000       5.216110       141.9376 
 2200   0.0000       5.220789       142.0649 
 2201   0.0000       5.222745       142.1181 
 2202   0.0000       5.226631       142.2238 
 2203   0.0000       5.232185       142.3750 
 2204   0.0000       5.233949       142.4230 
 2205   0.0000       5.235886       142.4757 
 2206   0.0000       5.242104       142.6449 
 2207   0.0000       5.246101       142.7537 
 2208   0.0000       5.256716       143.0425 
 2209   0.0000       5.265603       143.2843 
 2210   0.0000       5.265753       143.2884 
 2211   0.0000       5.271426       143.4428 
 2212   0.0000       5.274213       143.5186 
 2213   0.0000       5.279423       143.6604 
 2214   0.0000       5.290293       143.9562 
 2215   0.0000       5.298693       144.1848 
 2216   0.0000       5.311292       144.5276 
 2217   0.0000       5.315268       144.6358 
 2218   0.0000       5.321343       144.8011 
 2219   0.0000       5.334852       145.1687 
 2220   0.0000       5.343265       145.3976 
 2221   0.0000       5.349733       145.5736 
 2222   0.0000       5.355570       145.7325 
 2223   0.0000       5.359905       145.8504 
 2224   0.0000       5.372939       146.2051 
 2225   0.0000       5.377420       146.3270 
 2226   0.0000       5.386390       146.5711 
 2227   0.0000       5.395860       146.8288 
 2228   0.0000       5.397585       146.8757 
 2229   0.0000       5.402576       147.0116 
 2230   0.0000       5.404423       147.0618 
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 2232   0.0000       5.413456       147.3076 
 2233   0.0000       5.416505       147.3906 
 2234   0.0000       5.423095       147.5699 
 2235   0.0000       5.435394       147.9046 
 2236   0.0000       5.446736       148.2132 
 2237   0.0000       5.466649       148.7551 
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 2239   0.0000       5.480687       149.1371 
 2240   0.0000       5.501796       149.7115 
 2241   0.0000       5.504809       149.7935 
 2242   0.0000       5.510530       149.9491 
 2243   0.0000       5.512626       150.0062 
 2244   0.0000       5.525815       150.3651 
 2245   0.0000       5.539566       150.7393 
 2246   0.0000       5.551455       151.0628 
 2247   0.0000       5.554795       151.1537 
 2248   0.0000       5.566342       151.4679 
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 2251   0.0000       5.577735       151.7779 
 2252   0.0000       5.587464       152.0426 
 2253   0.0000       5.595704       152.2668 
 2254   0.0000       5.616667       152.8373 
 2255   0.0000       5.620909       152.9527 
 2256   0.0000       5.629762       153.1936 
 2257   0.0000       5.638359       153.4275 
 2258   0.0000       5.653577       153.8416 
 2259   0.0000       5.657755       153.9553 
 2260   0.0000       5.669985       154.2881 
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 2265   0.0000       5.710447       155.3892 
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 2267   0.0000       5.724057       155.7595 
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 2270   0.0000       5.742464       156.2604 
 2271   0.0000       5.748259       156.4181 
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 2273   0.0000       5.763815       156.8414 
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 2276   0.0000       5.783864       157.3869 
 2277   0.0000       5.786285       157.4528 
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 2282   0.0000       5.821281       158.4051 
 2283   0.0000       5.827399       158.5716 
 2284   0.0000       5.837014       158.8332 
 2285   0.0000       5.861621       159.5028 
 2286   0.0000       5.866512       159.6359 
 2287   0.0000       5.875767       159.8877 
 2288   0.0000       5.883979       160.1112 
 2289   0.0000       5.899629       160.5371 
 2290   0.0000       5.924741       161.2204 
 2291   0.0000       5.927699       161.3009 
 2292   0.0000       5.944751       161.7649 
 2293   0.0000       5.957649       162.1159 
 2294   0.0000       5.981784       162.7726 
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 2296   0.0000       5.986259       162.8944 
 2297   0.0000       5.987772       162.9356 
 2298   0.0000       5.992727       163.0704 
 2299   0.0000       6.000477       163.2813 
 2300   0.0000       6.003320       163.3586 
 2301   0.0000       6.006260       163.4386 
 2302   0.0000       6.007172       163.4635 
 2303   0.0000       6.009502       163.5269 
 2304   0.0000       6.010501       163.5540 
 2305   0.0000       6.019048       163.7866 
 2306   0.0000       6.027565       164.0184 
 2307   0.0000       6.029865       164.0810 
 2308   0.0000       6.035483       164.2339 
 2309   0.0000       6.036735       164.2679 
 2310   0.0000       6.039611       164.3462 
 2311   0.0000       6.041878       164.4078 
 2312   0.0000       6.047618       164.5640 
 2313   0.0000       6.050976       164.6554 
 2314   0.0000       6.053449       164.7227 
 2315   0.0000       6.053581       164.7263 
 2316   0.0000       6.057100       164.8221 
 2317   0.0000       6.059473       164.8866 
 2318   0.0000       6.062863       164.9789 
 2319   0.0000       6.068235       165.1251 
 2320   0.0000       6.074264       165.2891 
 2321   0.0000       6.076812       165.3585 
 2322   0.0000       6.081266       165.4797 
 2323   0.0000       6.083713       165.5462 
 2324   0.0000       6.088472       165.6757 
 2325   0.0000       6.092019       165.7723 
 2326   0.0000       6.094297       165.8342 
 2327   0.0000       6.100649       166.0071 
 2328   0.0000       6.103578       166.0868 
 2329   0.0000       6.108007       166.2073 
 2330   0.0000       6.113539       166.3579 
 2331   0.0000       6.116185       166.4299 
 2332   0.0000       6.118996       166.5064 
 2333   0.0000       6.125178       166.6746 
 2334   0.0000       6.128091       166.7538 
 2335   0.0000       6.129469       166.7913 
 2336   0.0000       6.133787       166.9088 
 2337   0.0000       6.138036       167.0245 
 2338   0.0000       6.144731       167.2066 
 2339   0.0000       6.153002       167.4317 
 2340   0.0000       6.154158       167.4632 
 2341   0.0000       6.159120       167.5982 
 2342   0.0000       6.160088       167.6245 
 2343   0.0000       6.162618       167.6934 
 2344   0.0000       6.180389       168.1769 
 2345   0.0000       6.182961       168.2469 
 2346   0.0000       6.184998       168.3023 
 2347   0.0000       6.192543       168.5077 
 2348   0.0000       6.196904       168.6263 
 2349   0.0000       6.197843       168.6519 
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 2351   0.0000       6.209820       168.9778 
 2352   0.0000       6.216986       169.1728 
 2353   0.0000       6.225452       169.4032 
 2354   0.0000       6.226596       169.4343 
 2355   0.0000       6.231046       169.5554 
 2356   0.0000       6.238071       169.7465 
 2357   0.0000       6.243561       169.8959 
 2358   0.0000       6.249167       170.0485 
 2359   0.0000       6.251706       170.1176 
 2360   0.0000       6.256330       170.2434 
 2361   0.0000       6.261830       170.3931 
 2362   0.0000       6.267126       170.5372 
 2363   0.0000       6.267656       170.5516 
 2364   0.0000       6.268453       170.5733 
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 2366   0.0000       6.272736       170.6898 
 2367   0.0000       6.284768       171.0172 
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 2369   0.0000       6.291516       171.2009 
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 2372   0.0000       6.322658       172.0483 
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 2378   0.0000       6.358596       173.0262 
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 2386   0.0000       6.409241       174.4043 
 2387   0.0000       6.411535       174.4667 
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 2389   0.0000       6.418621       174.6596 
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 2391   0.0000       6.429345       174.9514 
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 2393   0.0000       6.449642       175.5037 
 2394   0.0000       6.456747       175.6970 
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 2397   0.0000       6.471949       176.1107 
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 2400   0.0000       6.484032       176.4395 
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 2416   0.0000       6.561237       178.5403 
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 2420   0.0000       6.572435       178.8451 
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 2422   0.0000       6.574904       178.9122 
 2423   0.0000       6.578137       179.0002 
 2424   0.0000       6.580847       179.0740 
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 2427   0.0000       6.586676       179.2326 
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 2452   0.0000       6.641746       180.7311 
 2453   0.0000       6.644012       180.7927 
 2454   0.0000       6.647031       180.8749 
 2455   0.0000       6.649853       180.9517 
 2456   0.0000       6.652494       181.0236 
 2457   0.0000       6.653794       181.0589 
 2458   0.0000       6.654814       181.0867 
 2459   0.0000       6.657703       181.1653 
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 2566   0.0000       6.879508       187.2009 
 2567   0.0000       6.880401       187.2252 
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 2591   0.0000       6.945766       189.0039 
 2592   0.0000       6.949300       189.1001 
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 2599   0.0000       6.974671       189.7904 
 2600   0.0000       6.983454       190.0294 
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 2603   0.0000       6.996691       190.3896 
 2604   0.0000       6.998754       190.4458 
 2605   0.0000       7.007244       190.6768 
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 2607   0.0000       7.014695       190.8796 
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 2625   0.0000       7.131341       194.0537 
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 2646   0.0000       7.273035       197.9093 
 2647   0.0000       7.276707       198.0093 
 2648   0.0000       7.285186       198.2400 
 2649   0.0000       7.287688       198.3081 
 2650   0.0000       7.293927       198.4778 
 2651   0.0000       7.295345       198.5164 
 2652   0.0000       7.303209       198.7304 
 2653   0.0000       7.310024       198.9159 
 2654   0.0000       7.315654       199.0691 
 2655   0.0000       7.320430       199.1990 
 2656   0.0000       7.323009       199.2692 
 2657   0.0000       7.326919       199.3756 
 2658   0.0000       7.331701       199.5057 
 2659   0.0000       7.332737       199.5339 
 2660   0.0000       7.337636       199.6672 
 2661   0.0000       7.342969       199.8123 
 2662   0.0000       7.347181       199.9270 
 2663   0.0000       7.349581       199.9923 
 2664   0.0000       7.359962       200.2748 
 2665   0.0000       7.365693       200.4307 
 2666   0.0000       7.369931       200.5460 
 2667   0.0000       7.374517       200.6708 
 2668   0.0000       7.376501       200.7248 
 2669   0.0000       7.377759       200.7590 
 2670   0.0000       7.382346       200.8839 
 2671   0.0000       7.385036       200.9571 
 2672   0.0000       7.387178       201.0153 
 2673   0.0000       7.392102       201.1493 
 2674   0.0000       7.398342       201.3191 
 2675   0.0000       7.406892       201.5518 
 2676   0.0000       7.409034       201.6101 
 2677   0.0000       7.411159       201.6679 
 2678   0.0000       7.422239       201.9694 
 2679   0.0000       7.424183       202.0223 
 2680   0.0000       7.426064       202.0735 
 2681   0.0000       7.429187       202.1584 
 2682   0.0000       7.434325       202.2983 
 2683   0.0000       7.436381       202.3542 
 2684   0.0000       7.452667       202.7974 
 2685   0.0000       7.454355       202.8433 
 2686   0.0000       7.458159       202.9468 
 2687   0.0000       7.462987       203.0782 
 2688   0.0000       7.468154       203.2188 
 2689   0.0000       7.469419       203.2532 
 2690   0.0000       7.471454       203.3086 
 2691   0.0000       7.471822       203.3186 
 2692   0.0000       7.479703       203.5331 
 2693   0.0000       7.488053       203.7603 
 2694   0.0000       7.489233       203.7924 
 2695   0.0000       7.502170       204.1444 
 2696   0.0000       7.508552       204.3181 
 2697   0.0000       7.520092       204.6321 
 2698   0.0000       7.537022       205.0928 
 2699   0.0000       7.543697       205.2744 
 2700   0.0000       7.560269       205.7254 
 2701   0.0000       7.564548       205.8418 
 2702   0.0000       7.580018       206.2628 
 2703   0.0000       7.585929       206.4236 
 2704   0.0000       7.590879       206.5583 
 2705   0.0000       7.595274       206.6779 
 2706   0.0000       7.596925       206.7228 
 2707   0.0000       7.622642       207.4226 
 2708   0.0000       7.636859       207.8095 
 2709   0.0000       7.656169       208.3350 
 2710   0.0000       7.686272       209.1541 
 2711   0.0000       7.718259       210.0245 
 2712   0.0000       7.880779       214.4469 
 2713   0.0000       8.022456       218.3021 
 2714   0.0000       8.032125       218.5652 
 2715   0.0000       8.042460       218.8465 
 2716   0.0000       8.048661       219.0152 
 2717   0.0000       8.052802       219.1279 
 2718   0.0000       8.060525       219.3380 
 2719   0.0000       8.064227       219.4388 
 2720   0.0000       8.117849       220.8979 
 2721   0.0000       8.131187       221.2608 
 2722   0.0000       8.132645       221.3005 
 2723   0.0000       8.134999       221.3646 
 2724   0.0000       8.149551       221.7606 
 2725   0.0000       8.153477       221.8674 
 2726   0.0000       8.157473       221.9761 
 2727   0.0000       8.158372       222.0006 
 2728   0.0000       8.178784       222.5560 
 2729   0.0000       8.179600       222.5782 
 2730   0.0000       8.181158       222.6206 
 2731   0.0000       8.195668       223.0155 
 2732   0.0000       8.198573       223.0945 
 2733   0.0000       8.201105       223.1634 
 2734   0.0000       8.220933       223.7030 
 2735   0.0000       8.240290       224.2297 
 2736   0.0000       8.243498       224.3170 
 2737   0.0000       8.248920       224.4645 
 2738   0.0000       8.267577       224.9722 
 2739   0.0000       8.285771       225.4673 
 2740   0.0000       8.323580       226.4961 
 2741   0.0000       8.392815       228.3801 
 2742   0.0000       8.417063       229.0399 
 2743   0.0000       8.429887       229.3889 
 2744   0.0000       8.451634       229.9806 
 2745   0.0000       8.471065       230.5094 
 2746   0.0000      12.773802       347.5928 
 2747   0.0000      12.844060       349.5046 
 2748   0.0000      12.875999       350.3737 
 2749   0.0000      12.889754       350.7481 
 2750   0.0000      12.968174       352.8819 
 2751   0.0000      13.089780       356.1910 
 2752   0.0000      13.165260       358.2449 
 2753   0.0000      13.236308       360.1782 
 2754   0.0000      13.266585       361.0021 
 2755   0.0000      13.305987       362.0743 
 2756   0.0000      13.453545       366.0896 
 2757   0.0000      13.479656       366.8001 
 2758   0.0000      13.549619       368.7039 
 2759   0.0000      13.571162       369.2901 
 2760   0.0000      13.656659       371.6166 
 2761   0.0000      13.740175       373.8892 
 2762   0.0000      13.777217       374.8971 
 2763   0.0000      13.910037       378.5113 
 2764   0.0000      13.950852       379.6220 
 2765   0.0000      13.980286       380.4229 
 2766   0.0000      14.000545       380.9742 
 2767   0.0000      14.037707       381.9854 
 2768   0.0000      14.098328       383.6350 
 2769   0.0000      14.180653       385.8752 
 2770   0.0000      14.310735       389.4149 
 2771   0.0000      14.375558       391.1788 
 2772   0.0000      14.447990       393.1498 
 2773   0.0000      14.637043       398.2942 
 2774   0.0000      14.683922       399.5698 
 2775   0.0000      14.742845       401.1732 
 2776   0.0000      14.819237       403.2519 
 2777   0.0000      14.872377       404.6980 
 2778   0.0000      15.065882       409.9635 
 2779   0.0000      15.400668       419.0735 
 2780   0.0000      15.843355       431.1196 
 2781   0.0000      16.216044       441.2610 
 2782   0.0000      16.576869       451.0795 
 2783   0.0000      17.090497       465.0561 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.330992
   1 H :    0.173343
   2 H :    0.216601
   3 C :   -0.132916
   4 H :    0.126390
   5 H :    0.140001
   6 C :   -0.149952
   7 H :    0.084491
   8 H :    0.131602
   9 C :   -0.125374
  10 H :    0.222699
  11 H :    0.189131
  12 O :   -0.555278
  13 H :    0.246105
  14 O :   -0.449589
  15 H :    0.219751
  16 O :   -0.668265
  17 H :    0.303290
  18 H :    0.339770
  19 O :   -0.480209
  20 H :    0.204066
  21 H :    0.244550
  22 O :   -0.616200
  23 H :    0.324532
  24 H :    0.240495
  25 O :   -0.577246
  26 H :    0.228993
  27 H :    0.265427
  28 O :   -0.486094
  29 H :    0.220632
  30 H :    0.244692
  31 O :   -0.497093
  32 H :    0.298868
  33 H :    0.205593
  34 O :   -0.518329
  35 H :    0.285467
  36 H :    0.246796
  37 O :   -0.538378
  38 H :    0.278501
  39 H :    0.270434
  40 O :   -0.693314
  41 H :    0.273914
  42 H :    0.405141
  43 O :   -0.594012
  44 H :    0.286736
  45 H :    0.313526
  46 O :   -0.539894
  47 H :    0.262812
  48 H :    0.293093
  49 O :   -0.503317
  50 H :    0.331066
  51 H :    0.215437
  52 O :   -0.695469
  53 H :    0.286302
  54 H :    0.369906
  55 O :   -0.511840
  56 H :    0.289915
  57 H :    0.281032
  58 O :   -0.666689
  59 H :    0.329104
  60 H :    0.323176
  61 O :   -0.559573
  62 H :    0.253526
  63 H :    0.282035
  64 O :   -0.619298
  65 H :    0.266408
  66 H :    0.359985
  67 O :   -0.579826
  68 H :    0.284546
  69 H :    0.321297
  70 O :   -0.643427
  71 H :    0.318438
  72 H :    0.357200
  73 O :   -0.582463
  74 H :    0.278318
  75 H :    0.304629
  76 O :   -0.601629
  77 H :    0.317100
  78 H :    0.298125
  79 O :   -0.582201
  80 H :    0.297065
  81 H :    0.295788
  82 O :   -0.705665
  83 H :    0.341194
  84 H :    0.340839
  85 O :   -0.492954
  86 H :    0.238257
  87 H :    0.275973
  88 O :   -0.445120
  89 H :    0.177767
  90 H :    0.318399
  91 O :   -0.656968
  92 H :    0.303103
  93 H :    0.340522
  94 O :   -0.616338
  95 H :    0.310506
  96 H :    0.307322
  97 O :   -0.603226
  98 H :    0.293082
  99 H :    0.358968
 100 O :   -0.596713
 101 H :    0.298417
 102 H :    0.285356
 103 O :   -0.624531
 104 H :    0.289160
 105 H :    0.299883
 106 O :   -0.720424
 107 H :    0.360454
 108 H :    0.354346
 109 O :   -0.513560
 110 H :    0.255527
 111 H :    0.277450
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.682123
   1 H :    0.163136
   2 H :    0.150780
   3 C :   -0.401078
   4 H :    0.216178
   5 H :    0.185661
   6 C :   -0.388192
   7 H :    0.207001
   8 H :    0.161823
   9 C :   -0.668836
  10 H :    0.169828
  11 H :    0.142710
  12 O :    0.258380
  13 H :   -0.014155
  14 O :    0.286428
  15 H :   -0.004102
  16 O :    0.217316
  17 H :   -0.195133
  18 H :   -0.070550
  19 O :    0.299318
  20 H :   -0.173054
  21 H :   -0.083332
  22 O :    0.267178
  23 H :   -0.126787
  24 H :   -0.201320
  25 O :    0.245690
  26 H :   -0.168511
  27 H :   -0.158711
  28 O :    0.374865
  29 H :   -0.171398
  30 H :   -0.170073
  31 O :    0.235320
  32 H :   -0.042945
  33 H :   -0.164116
  34 O :    0.269476
  35 H :   -0.119969
  36 H :   -0.079743
  37 O :    0.117145
  38 H :   -0.054130
  39 H :   -0.118532
  40 O :    0.093461
  41 H :   -0.176798
  42 H :    0.033103
  43 O :    0.199228
  44 H :   -0.170841
  45 H :   -0.030012
  46 O :    0.225843
  47 H :   -0.116100
  48 H :   -0.060407
  49 O :    0.264339
  50 H :   -0.056573
  51 H :   -0.081200
  52 O :    0.132555
  53 H :   -0.122320
  54 H :   -0.119092
  55 O :    0.296719
  56 H :   -0.100035
  57 H :   -0.077838
  58 O :    0.118811
  59 H :   -0.070523
  60 H :   -0.117167
  61 O :    0.175933
  62 H :   -0.099948
  63 H :   -0.172430
  64 O :    0.187450
  65 H :   -0.144829
  66 H :   -0.036398
  67 O :    0.185965
  68 H :   -0.102063
  69 H :   -0.067336
  70 O :    0.251994
  71 H :   -0.089729
  72 H :   -0.041634
  73 O :    0.249724
  74 H :   -0.149335
  75 H :   -0.119123
  76 O :    0.248847
  77 H :   -0.117059
  78 H :   -0.068973
  79 O :    0.273194
  80 H :   -0.117490
  81 H :   -0.146328
  82 O :    0.124244
  83 H :   -0.089654
  84 H :   -0.131856
  85 O :    0.239550
  86 H :   -0.074485
  87 H :   -0.093217
  88 O :    0.339723
  89 H :   -0.166592
  90 H :   -0.016710
  91 O :    0.134019
  92 H :   -0.104695
  93 H :   -0.122666
  94 O :    0.211164
  95 H :   -0.090674
  96 H :   -0.078113
  97 O :    0.274344
  98 H :   -0.119672
  99 H :   -0.014608
 100 O :    0.196146
 101 H :   -0.105946
 102 H :   -0.124962
 103 O :    0.187524
 104 H :   -0.116721
 105 H :   -0.154272
 106 O :    0.083494
 107 H :   -0.039104
 108 H :   -0.097310
 109 O :    0.295399
 110 H :   -0.120284
 111 H :   -0.101092
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.578172  s :     2.578172
      pz      :     0.738808  p :     2.524880
      px      :     0.898147
      py      :     0.887925
      dz2     :     0.224992  d :     1.079249
      dxz     :     0.306767
      dyz     :     0.181369
      dx2y2   :     0.218550
      dxy     :     0.147571
      f0      :     0.114566  f :     0.499822
      f+1     :     0.079406
      f-1     :     0.079949
      f+2     :     0.060928
      f-2     :     0.068682
      f+3     :     0.064144
      f-3     :     0.032146
  1 H s       :     0.663130  s :     0.663130
      pz      :     0.034504  p :     0.145252
      px      :     0.040386
      py      :     0.070362
      dz2     :     0.003428  d :     0.028482
      dxz     :     0.001057
      dyz     :     0.007073
      dx2y2   :     0.008004
      dxy     :     0.008921
  2 H s       :     0.673086  s :     0.673086
      pz      :     0.047493  p :     0.148476
      px      :     0.059691
      py      :     0.041293
      dz2     :     0.005611  d :     0.027659
      dxz     :     0.007666
      dyz     :     0.002570
      dx2y2   :     0.005590
      dxy     :     0.006222
  3 C s       :     2.579505  s :     2.579505
      pz      :     0.872983  p :     2.582733
      px      :     0.869277
      py      :     0.840473
      dz2     :     0.170227  d :     0.874287
      dxz     :     0.202246
      dyz     :     0.194622
      dx2y2   :     0.166398
      dxy     :     0.140794
      f0      :     0.068084  f :     0.364553
      f+1     :     0.045810
      f-1     :     0.064237
      f+2     :     0.045200
      f-2     :     0.047333
      f+3     :     0.064078
      f-3     :     0.029810
  4 H s       :     0.632148  s :     0.632148
      pz      :     0.035036  p :     0.127794
      px      :     0.034644
      py      :     0.058115
      dz2     :     0.003505  d :     0.023879
      dxz     :     0.001883
      dyz     :     0.006670
      dx2y2   :     0.005251
      dxy     :     0.006569
  5 H s       :     0.642702  s :     0.642702
      pz      :     0.050479  p :     0.144781
      px      :     0.047654
      py      :     0.046649
      dz2     :     0.005483  d :     0.026855
      dxz     :     0.005788
      dyz     :     0.005417
      dx2y2   :     0.005698
      dxy     :     0.004470
  6 C s       :     2.581691  s :     2.581691
      pz      :     0.883293  p :     2.587088
      px      :     0.862732
      py      :     0.841062
      dz2     :     0.198786  d :     0.864238
      dxz     :     0.137525
      dyz     :     0.229946
      dx2y2   :     0.200033
      dxy     :     0.097947
      f0      :     0.060447  f :     0.355175
      f+1     :     0.051883
      f-1     :     0.081651
      f+2     :     0.043142
      f-2     :     0.043128
      f+3     :     0.023312
      f-3     :     0.051612
  7 H s       :     0.643608  s :     0.643608
      pz      :     0.041813  p :     0.127158
      px      :     0.030013
      py      :     0.055331
      dz2     :     0.004441  d :     0.022233
      dxz     :     0.001622
      dyz     :     0.006654
      dx2y2   :     0.004961
      dxy     :     0.004555
  8 H s       :     0.655771  s :     0.655771
      pz      :     0.043262  p :     0.153903
      px      :     0.070954
      py      :     0.039687
      dz2     :     0.002697  d :     0.028503
      dxz     :     0.008779
      dyz     :     0.001242
      dx2y2   :     0.007978
      dxy     :     0.007807
  9 C s       :     2.577692  s :     2.577692
      pz      :     0.754760  p :     2.540413
      px      :     0.891360
      py      :     0.894292
      dz2     :     0.281452  d :     1.066909
      dxz     :     0.200705
      dyz     :     0.269279
      dx2y2   :     0.209920
      dxy     :     0.105553
      f0      :     0.100044  f :     0.483823
      f+1     :     0.109731
      f-1     :     0.129287
      f+2     :     0.039740
      f-2     :     0.039846
      f+3     :     0.024975
      f-3     :     0.040199
 10 H s       :     0.667512  s :     0.667512
      pz      :     0.037591  p :     0.136621
      px      :     0.037557
      py      :     0.061473
      dz2     :     0.004270  d :     0.026038
      dxz     :     0.002019
      dyz     :     0.007062
      dx2y2   :     0.006699
      dxy     :     0.005987
 11 H s       :     0.666853  s :     0.666853
      pz      :     0.034741  p :     0.159501
      px      :     0.079624
      py      :     0.045136
      dz2     :     0.003442  d :     0.030936
      dxz     :     0.007620
      dyz     :     0.000608
      dx2y2   :     0.009144
      dxy     :     0.010122
 12 O s       :     3.127416  s :     3.127416
      pz      :     1.317620  p :     4.232136
      px      :     1.555326
      py      :     1.359191
      dz2     :     0.081319  d :     0.310170
      dxz     :     0.078977
      dyz     :     0.105726
      dx2y2   :     0.037789
      dxy     :     0.006359
      f0      :     0.018335  f :     0.071898
      f+1     :     0.016416
      f-1     :     0.023154
      f+2     :     0.007987
      f-2     :     0.002035
      f+3     :     0.000461
      f-3     :     0.003510
 13 H s       :     0.555663  s :     0.555663
      pz      :     0.077591  p :     0.366095
      px      :     0.092310
      py      :     0.196194
      dz2     :     0.013377  d :     0.092397
      dxz     :     0.003859
      dyz     :     0.023950
      dx2y2   :     0.023218
      dxy     :     0.027993
 14 O s       :     3.124681  s :     3.124681
      pz      :     1.336705  p :     4.184516
      px      :     1.518530
      py      :     1.329281
      dz2     :     0.084511  d :     0.327958
      dxz     :     0.074377
      dyz     :     0.100963
      dx2y2   :     0.033818
      dxy     :     0.034289
      f0      :     0.019846  f :     0.076418
      f+1     :     0.014017
      f-1     :     0.018094
      f+2     :     0.008032
      f-2     :     0.009398
      f+3     :     0.002639
      f-3     :     0.004392
 15 H s       :     0.565891  s :     0.565891
      pz      :     0.083846  p :     0.344177
      px      :     0.093666
      py      :     0.166665
      dz2     :     0.013523  d :     0.094033
      dxz     :     0.004335
      dyz     :     0.024290
      dx2y2   :     0.024261
      dxy     :     0.027624
 16 O s       :     3.216040  s :     3.216040
      pz      :     1.416179  p :     4.423910
      px      :     1.463910
      py      :     1.543822
      dz2     :     0.025687  d :     0.120997
      dxz     :     0.009123
      dyz     :     0.031678
      dx2y2   :     0.029021
      dxy     :     0.025488
      f0      :     0.002670  f :     0.021737
      f+1     :     0.003319
      f-1     :     0.004560
      f+2     :     0.003134
      f-2     :     0.001300
      f+3     :     0.003409
      f-3     :     0.003344
 17 H s       :     0.604002  s :     0.604002
      pz      :     0.101811  p :     0.488851
      px      :     0.274165
      py      :     0.112875
      dz2     :     0.011203  d :     0.102281
      dxz     :     0.026364
      dyz     :     0.003958
      dx2y2   :     0.030095
      dxy     :     0.030662
 18 H s       :     0.587041  s :     0.587041
      pz      :     0.183015  p :     0.399592
      px      :     0.080446
      py      :     0.136131
      dz2     :     0.028854  d :     0.083917
      dxz     :     0.019169
      dyz     :     0.023745
      dx2y2   :     0.005950
      dxy     :     0.006199
 19 O s       :     3.160981  s :     3.160981
      pz      :     1.608095  p :     4.406099
      px      :     1.505061
      py      :     1.292942
      dz2     :     0.013878  d :     0.111586
      dxz     :     0.021192
      dyz     :     0.012434
      dx2y2   :     0.027321
      dxy     :     0.036762
      f0      :     0.002211  f :     0.022015
      f+1     :     0.001964
      f-1     :     0.001028
      f+2     :     0.002330
      f-2     :     0.004295
      f+3     :     0.005785
      f-3     :     0.004403
 20 H s       :     0.631228  s :     0.631228
      pz      :     0.136165  p :     0.427350
      px      :     0.170570
      py      :     0.120616
      dz2     :     0.014981  d :     0.114475
      dxz     :     0.022163
      dyz     :     0.018634
      dx2y2   :     0.034830
      dxy     :     0.023868
 21 H s       :     0.604093  s :     0.604093
      pz      :     0.115075  p :     0.381194
      px      :     0.117022
      py      :     0.149097
      dz2     :     0.010333  d :     0.098045
      dxz     :     0.006296
      dyz     :     0.028571
      dx2y2   :     0.022767
      dxy     :     0.030078
 22 O s       :     3.183165  s :     3.183165
      pz      :     1.488740  p :     4.438096
      px      :     1.560654
      py      :     1.388702
      dz2     :     0.025784  d :     0.093845
      dxz     :     0.009498
      dyz     :     0.018849
      dx2y2   :     0.014718
      dxy     :     0.024997
      f0      :     0.001835  f :     0.017716
      f+1     :     0.002595
      f-1     :     0.005484
      f+2     :     0.000608
      f-2     :     0.002229
      f+3     :     0.004244
      f-3     :     0.000722
 23 H s       :     0.591268  s :     0.591268
      pz      :     0.090889  p :     0.442970
      px      :     0.151569
      py      :     0.200513
      dz2     :     0.008121  d :     0.092548
      dxz     :     0.007392
      dyz     :     0.021804
      dx2y2   :     0.028698
      dxy     :     0.026533
 24 H s       :     0.636226  s :     0.636226
      pz      :     0.205749  p :     0.455041
      px      :     0.133400
      py      :     0.115892
      dz2     :     0.037842  d :     0.110053
      dxz     :     0.029144
      dyz     :     0.024572
      dx2y2   :     0.008401
      dxy     :     0.010093
 25 O s       :     3.181846  s :     3.181846
      pz      :     1.522614  p :     4.455822
      px      :     1.524563
      py      :     1.408645
      dz2     :     0.007271  d :     0.099031
      dxz     :     0.024117
      dyz     :     0.024342
      dx2y2   :     0.010927
      dxy     :     0.032374
      f0      :     0.002687  f :     0.017612
      f+1     :     0.000591
      f-1     :     0.001149
      f+2     :     0.001660
      f-2     :     0.005309
      f+3     :     0.003446
      f-3     :     0.002768
 26 H s       :     0.638446  s :     0.638446
      pz      :     0.134690  p :     0.424648
      px      :     0.173289
      py      :     0.116669
      dz2     :     0.023088  d :     0.105416
      dxz     :     0.023590
      dyz     :     0.013200
      dx2y2   :     0.024556
      dxy     :     0.020981
 27 H s       :     0.594209  s :     0.594209
      pz      :     0.149955  p :     0.464291
      px      :     0.147940
      py      :     0.166396
      dz2     :     0.018761  d :     0.100212
      dxz     :     0.013946
      dyz     :     0.020569
      dx2y2   :     0.022822
      dxy     :     0.024114
 28 O s       :     3.128128  s :     3.128128
      pz      :     1.476938  p :     4.363396
      px      :     1.565282
      py      :     1.321175
      dz2     :     0.011310  d :     0.112957
      dxz     :     0.035157
      dyz     :     0.035544
      dx2y2   :     0.021899
      dxy     :     0.009047
      f0      :     0.002517  f :     0.020654
      f+1     :     0.002465
      f-1     :     0.004338
      f+2     :     0.006237
      f-2     :     0.002269
      f+3     :     0.001175
      f-3     :     0.001653
 29 H s       :     0.624871  s :     0.624871
      pz      :     0.136870  p :     0.435992
      px      :     0.126968
      py      :     0.172154
      dz2     :     0.015989  d :     0.110535
      dxz     :     0.009057
      dyz     :     0.032141
      dx2y2   :     0.022176
      dxy     :     0.031172
 30 H s       :     0.623765  s :     0.623765
      pz      :     0.183819  p :     0.434769
      px      :     0.128911
      py      :     0.122038
      dz2     :     0.030570  d :     0.111539
      dxz     :     0.023078
      dyz     :     0.023875
      dx2y2   :     0.017229
      dxy     :     0.016787
 31 O s       :     3.197481  s :     3.197481
      pz      :     1.600245  p :     4.453663
      px      :     1.518222
      py      :     1.335196
      dz2     :     0.019229  d :     0.094728
      dxz     :     0.013528
      dyz     :     0.013798
      dx2y2   :     0.030501
      dxy     :     0.017671
      f0      :     0.001692  f :     0.018809
      f+1     :     0.000969
      f-1     :     0.002053
      f+2     :     0.003427
      f-2     :     0.002035
      f+3     :     0.002062
      f-3     :     0.006571
 32 H s       :     0.596621  s :     0.596621
      pz      :     0.100303  p :     0.357275
      px      :     0.088351
      py      :     0.168621
      dz2     :     0.009007  d :     0.089049
      dxz     :     0.000878
      dyz     :     0.029558
      dx2y2   :     0.021975
      dxy     :     0.027631
 33 H s       :     0.634931  s :     0.634931
      pz      :     0.135227  p :     0.421786
      px      :     0.186066
      py      :     0.100492
      dz2     :     0.017451  d :     0.107399
      dxz     :     0.028552
      dyz     :     0.009687
      dx2y2   :     0.030447
      dxy     :     0.021263
 34 O s       :     3.187195  s :     3.187195
      pz      :     1.576351  p :     4.439416
      px      :     1.295412
      py      :     1.567652
      dz2     :     0.010618  d :     0.084734
      dxz     :     0.021146
      dyz     :     0.012170
      dx2y2   :     0.013275
      dxy     :     0.027525
      f0      :     0.000915  f :     0.019179
      f+1     :     0.003035
      f-1     :     0.001917
      f+2     :     0.001136
      f-2     :     0.004976
      f+3     :     0.001629
      f-3     :     0.005571
 35 H s       :     0.626956  s :     0.626956
      pz      :     0.138200  p :     0.388656
      px      :     0.105916
      py      :     0.144540
      dz2     :     0.023042  d :     0.104357
      dxz     :     0.018650
      dyz     :     0.018606
      dx2y2   :     0.023181
      dxy     :     0.020877
 36 H s       :     0.617152  s :     0.617152
      pz      :     0.102243  p :     0.365685
      px      :     0.141318
      py      :     0.122123
      dz2     :     0.008366  d :     0.096906
      dxz     :     0.027602
      dyz     :     0.005687
      dx2y2   :     0.024991
      dxy     :     0.030259
 37 O s       :     3.252835  s :     3.252835
      pz      :     1.536862  p :     4.533951
      px      :     1.523514
      py      :     1.473576
      dz2     :     0.013936  d :     0.078146
      dxz     :     0.011149
      dyz     :     0.024296
      dx2y2   :     0.009722
      dxy     :     0.019043
      f0      :     0.002004  f :     0.017922
      f+1     :     0.001141
      f-1     :     0.004882
      f+2     :     0.002605
      f-2     :     0.003938
      f+3     :     0.000530
      f-3     :     0.002823
 38 H s       :     0.611997  s :     0.611997
      pz      :     0.158331  p :     0.355734
      px      :     0.086923
      py      :     0.110480
      dz2     :     0.025298  d :     0.086399
      dxz     :     0.015460
      dyz     :     0.023862
      dx2y2   :     0.011430
      dxy     :     0.010349
 39 H s       :     0.620003  s :     0.620003
      pz      :     0.113439  p :     0.404910
      px      :     0.164925
      py      :     0.126546
      dz2     :     0.010651  d :     0.093618
      dxz     :     0.020654
      dyz     :     0.013578
      dx2y2   :     0.028877
      dxy     :     0.019858
 40 O s       :     3.258245  s :     3.258245
      pz      :     1.483846  p :     4.565841
      px      :     1.680167
      py      :     1.401828
      dz2     :     0.024464  d :     0.064822
      dxz     :     0.015874
      dyz     :     0.003710
      dx2y2   :     0.017846
      dxy     :     0.002927
      f0      :     0.004499  f :     0.017632
      f+1     :     0.003083
      f-1     :     0.004099
      f+2     :     0.001558
      f-2     :     0.000315
      f+3     :     0.001115
      f-3     :     0.002963
 41 H s       :     0.623852  s :     0.623852
      pz      :     0.209362  p :     0.447804
      px      :     0.141627
      py      :     0.096815
      dz2     :     0.036920  d :     0.105143
      dxz     :     0.033391
      dyz     :     0.026241
      dx2y2   :     0.004813
      dxy     :     0.003778
 42 H s       :     0.578574  s :     0.578574
      pz      :     0.071481  p :     0.310653
      px      :     0.086055
      py      :     0.153116
      dz2     :     0.007579  d :     0.077671
      dxz     :     0.000764
      dyz     :     0.021875
      dx2y2   :     0.023068
      dxy     :     0.024385
 43 O s       :     3.215877  s :     3.215877
      pz      :     1.412796  p :     4.469703
      px      :     1.627474
      py      :     1.429433
      dz2     :     0.040871  d :     0.096319
      dxz     :     0.009840
      dyz     :     0.007136
      dx2y2   :     0.012582
      dxy     :     0.025891
      f0      :     0.006468  f :     0.018873
      f+1     :     0.002011
      f-1     :     0.003390
      f+2     :     0.000909
      f-2     :     0.000891
      f+3     :     0.003387
      f-3     :     0.001816
 44 H s       :     0.612582  s :     0.612582
      pz      :     0.245736  p :     0.459456
      px      :     0.123896
      py      :     0.089825
      dz2     :     0.035006  d :     0.098802
      dxz     :     0.033102
      dyz     :     0.027383
      dx2y2   :     0.001696
      dxy     :     0.001616
 45 H s       :     0.606384  s :     0.606384
      pz      :     0.073051  p :     0.336625
      px      :     0.104972
      py      :     0.158602
      dz2     :     0.010324  d :     0.087003
      dxz     :     0.003666
      dyz     :     0.019919
      dx2y2   :     0.026411
      dxy     :     0.026684
 46 O s       :     3.208499  s :     3.208499
      pz      :     1.499106  p :     4.473912
      px      :     1.674864
      py      :     1.299942
      dz2     :     0.012948  d :     0.076269
      dxz     :     0.002320
      dyz     :     0.035001
      dx2y2   :     0.022247
      dxy     :     0.003753
      f0      :     0.002145  f :     0.015477
      f+1     :     0.000288
      f-1     :     0.006006
      f+2     :     0.002757
      f-2     :     0.000443
      f+3     :     0.001086
      f-3     :     0.002752
 47 H s       :     0.636421  s :     0.636421
      pz      :     0.164720  p :     0.380678
      px      :     0.118842
      py      :     0.097116
      dz2     :     0.030031  d :     0.099001
      dxz     :     0.023691
      dyz     :     0.023139
      dx2y2   :     0.009787
      dxy     :     0.012353
 48 H s       :     0.615905  s :     0.615905
      pz      :     0.094887  p :     0.351845
      px      :     0.104942
      py      :     0.152015
      dz2     :     0.007962  d :     0.092657
      dxz     :     0.002224
      dyz     :     0.028993
      dx2y2   :     0.022679
      dxy     :     0.030799
 49 O s       :     3.202362  s :     3.202362
      pz      :     1.520689  p :     4.390735
      px      :     1.361081
      py      :     1.508966
      dz2     :     0.024321  d :     0.118889
      dxz     :     0.040950
      dyz     :     0.009396
      dx2y2   :     0.013402
      dxy     :     0.030820
      f0      :     0.003232  f :     0.023674
      f+1     :     0.004745
      f-1     :     0.001133
      f+2     :     0.004727
      f-2     :     0.004382
      f+3     :     0.004953
      f-3     :     0.000502
 50 H s       :     0.589407  s :     0.589407
      pz      :     0.128296  p :     0.379686
      px      :     0.110312
      py      :     0.141077
      dz2     :     0.012459  d :     0.087480
      dxz     :     0.015208
      dyz     :     0.016780
      dx2y2   :     0.024230
      dxy     :     0.018804
 51 H s       :     0.622557  s :     0.622557
      pz      :     0.138959  p :     0.361169
      px      :     0.127292
      py      :     0.094917
      dz2     :     0.023623  d :     0.097474
      dxz     :     0.026942
      dyz     :     0.012013
      dx2y2   :     0.015570
      dxy     :     0.019326
 52 O s       :     3.206596  s :     3.206596
      pz      :     1.521723  p :     4.570362
      px      :     1.495453
      py      :     1.553186
      dz2     :     0.010663  d :     0.075819
      dxz     :     0.024881
      dyz     :     0.009576
      dx2y2   :     0.011338
      dxy     :     0.019361
      f0      :     0.000963  f :     0.014668
      f+1     :     0.003786
      f-1     :     0.001676
      f+2     :     0.002348
      f-2     :     0.001908
      f+3     :     0.003359
      f-3     :     0.000629
 53 H s       :     0.623620  s :     0.623620
      pz      :     0.167690  p :     0.404040
      px      :     0.139020
      py      :     0.097329
      dz2     :     0.029044  d :     0.094661
      dxz     :     0.023540
      dyz     :     0.017372
      dx2y2   :     0.011098
      dxy     :     0.013607
 54 H s       :     0.588519  s :     0.588519
      pz      :     0.099413  p :     0.438267
      px      :     0.127782
      py      :     0.211072
      dz2     :     0.012018  d :     0.092306
      dxz     :     0.010009
      dyz     :     0.019147
      dx2y2   :     0.027315
      dxy     :     0.023817
 55 O s       :     3.177953  s :     3.177953
      pz      :     1.574822  p :     4.410599
      px      :     1.361634
      py      :     1.474142
      dz2     :     0.009111  d :     0.093198
      dxz     :     0.019621
      dyz     :     0.023580
      dx2y2   :     0.028276
      dxy     :     0.012610
      f0      :     0.001304  f :     0.021531
      f+1     :     0.003149
      f-1     :     0.001447
      f+2     :     0.004173
      f-2     :     0.004502
      f+3     :     0.005147
      f-3     :     0.001808
 56 H s       :     0.622571  s :     0.622571
      pz      :     0.110182  p :     0.376947
      px      :     0.172886
      py      :     0.093880
      dz2     :     0.009169  d :     0.100517
      dxz     :     0.033661
      dyz     :     0.001419
      dx2y2   :     0.026867
      dxy     :     0.029401
 57 H s       :     0.623661  s :     0.623661
      pz      :     0.125562  p :     0.358918
      px      :     0.079511
      py      :     0.153845
      dz2     :     0.018762  d :     0.095259
      dxz     :     0.008609
      dyz     :     0.025770
      dx2y2   :     0.024341
      dxy     :     0.017778
 58 O s       :     3.231956  s :     3.231956
      pz      :     1.648375  p :     4.563164
      px      :     1.343733
      py      :     1.571056
      dz2     :     0.006191  d :     0.069734
      dxz     :     0.013554
      dyz     :     0.007341
      dx2y2   :     0.019088
      dxy     :     0.023560
      f0      :     0.001329  f :     0.016335
      f+1     :     0.002483
      f-1     :     0.000676
      f+2     :     0.000961
      f-2     :     0.002977
      f+3     :     0.002940
      f-3     :     0.004969
 59 H s       :     0.616568  s :     0.616568
      pz      :     0.121190  p :     0.360596
      px      :     0.093731
      py      :     0.145675
      dz2     :     0.017820  d :     0.093359
      dxz     :     0.013228
      dyz     :     0.020011
      dx2y2   :     0.022584
      dxy     :     0.019716
 60 H s       :     0.605472  s :     0.605472
      pz      :     0.113268  p :     0.418941
      px      :     0.197891
      py      :     0.107783
      dz2     :     0.009482  d :     0.092754
      dxz     :     0.027991
      dyz     :     0.004354
      dx2y2   :     0.022385
      dxy     :     0.028542
 61 O s       :     3.212006  s :     3.212006
      pz      :     1.549818  p :     4.508929
      px      :     1.547854
      py      :     1.411256
      dz2     :     0.006659  d :     0.086628
      dxz     :     0.014196
      dyz     :     0.031730
      dx2y2   :     0.009497
      dxy     :     0.024547
      f0      :     0.002455  f :     0.016504
      f+1     :     0.001500
      f-1     :     0.003145
      f+2     :     0.001134
      f-2     :     0.005295
      f+3     :     0.001672
      f-3     :     0.001303
 62 H s       :     0.617677  s :     0.617677
      pz      :     0.122050  p :     0.389951
      px      :     0.117719
      py      :     0.150182
      dz2     :     0.013449  d :     0.092321
      dxz     :     0.014180
      dyz     :     0.022233
      dx2y2   :     0.024059
      dxy     :     0.018400
 63 H s       :     0.611841  s :     0.611841
      pz      :     0.166016  p :     0.462118
      px      :     0.126432
      py      :     0.169670
      dz2     :     0.021626  d :     0.098471
      dxz     :     0.018375
      dyz     :     0.022792
      dx2y2   :     0.020374
      dxy     :     0.015304
 64 O s       :     3.205452  s :     3.205452
      pz      :     1.552221  p :     4.517152
      px      :     1.636666
      py      :     1.328264
      dz2     :     0.006967  d :     0.075362
      dxz     :     0.011432
      dyz     :     0.030264
      dx2y2   :     0.014388
      dxy     :     0.012311
      f0      :     0.002089  f :     0.014585
      f+1     :     0.000612
      f-1     :     0.002644
      f+2     :     0.003368
      f-2     :     0.002111
      f+3     :     0.002159
      f-3     :     0.001601
 65 H s       :     0.625435  s :     0.625435
      pz      :     0.151056  p :     0.421018
      px      :     0.112268
      py      :     0.157694
      dz2     :     0.021660  d :     0.098377
      dxz     :     0.014582
      dyz     :     0.026057
      dx2y2   :     0.016559
      dxy     :     0.019518
 66 H s       :     0.605747  s :     0.605747
      pz      :     0.101044  p :     0.342214
      px      :     0.112945
      py      :     0.128225
      dz2     :     0.009823  d :     0.088437
      dxz     :     0.008695
      dyz     :     0.023426
      dx2y2   :     0.023566
      dxy     :     0.022927
 67 O s       :     3.228790  s :     3.228790
      pz      :     1.503647  p :     4.499150
      px      :     1.453506
      py      :     1.541997
      dz2     :     0.018504  d :     0.068815
      dxz     :     0.017603
      dyz     :     0.004666
      dx2y2   :     0.007418
      dxy     :     0.020624
      f0      :     0.002774  f :     0.017280
      f+1     :     0.005641
      f-1     :     0.001305
      f+2     :     0.001083
      f-2     :     0.002089
      f+3     :     0.002879
      f-3     :     0.001508
 68 H s       :     0.623624  s :     0.623624
      pz      :     0.102035  p :     0.380363
      px      :     0.127444
      py      :     0.150884
      dz2     :     0.008111  d :     0.098075
      dxz     :     0.016617
      dyz     :     0.015971
      dx2y2   :     0.034079
      dxy     :     0.023296
 69 H s       :     0.611130  s :     0.611130
      pz      :     0.164413  p :     0.361941
      px      :     0.103682
      py      :     0.093846
      dz2     :     0.032712  d :     0.094265
      dxz     :     0.024143
      dyz     :     0.021640
      dx2y2   :     0.007528
      dxy     :     0.008242
 70 O s       :     3.200028  s :     3.200028
      pz      :     1.537881  p :     4.434482
      px      :     1.513057
      py      :     1.383544
      dz2     :     0.011362  d :     0.094928
      dxz     :     0.021787
      dyz     :     0.021441
      dx2y2   :     0.015643
      dxy     :     0.024695
      f0      :     0.000801  f :     0.018568
      f+1     :     0.002371
      f-1     :     0.002642
      f+2     :     0.004040
      f-2     :     0.002223
      f+3     :     0.002679
      f-3     :     0.003812
 71 H s       :     0.618867  s :     0.618867
      pz      :     0.098861  p :     0.372131
      px      :     0.156567
      py      :     0.116703
      dz2     :     0.009132  d :     0.098730
      dxz     :     0.017626
      dyz     :     0.014520
      dx2y2   :     0.032142
      dxy     :     0.025310
 72 H s       :     0.606102  s :     0.606102
      pz      :     0.129135  p :     0.345213
      px      :     0.093999
      py      :     0.122080
      dz2     :     0.023145  d :     0.090318
      dxz     :     0.011989
      dyz     :     0.022889
      dx2y2   :     0.013702
      dxy     :     0.018594
 73 O s       :     3.187701  s :     3.187701
      pz      :     1.481534  p :     4.474340
      px      :     1.640597
      py      :     1.352209
      dz2     :     0.023459  d :     0.072026
      dxz     :     0.003575
      dyz     :     0.019630
      dx2y2   :     0.019173
      dxy     :     0.006189
      f0      :     0.003248  f :     0.016210
      f+1     :     0.000960
      f-1     :     0.006149
      f+2     :     0.001064
      f-2     :     0.000570
      f+3     :     0.002127
      f-3     :     0.002091
 74 H s       :     0.637710  s :     0.637710
      pz      :     0.185780  p :     0.407870
      px      :     0.121087
      py      :     0.101003
      dz2     :     0.035422  d :     0.103756
      dxz     :     0.028852
      dyz     :     0.023594
      dx2y2   :     0.008093
      dxy     :     0.007795
 75 H s       :     0.630851  s :     0.630851
      pz      :     0.100051  p :     0.386227
      px      :     0.122564
      py      :     0.163613
      dz2     :     0.007835  d :     0.102046
      dxz     :     0.002966
      dyz     :     0.030200
      dx2y2   :     0.027141
      dxy     :     0.033903
 76 O s       :     3.191959  s :     3.191959
      pz      :     1.493261  p :     4.444973
      px      :     1.311488
      py      :     1.640224
      dz2     :     0.015984  d :     0.095158
      dxz     :     0.039890
      dyz     :     0.014341
      dx2y2   :     0.012553
      dxy     :     0.012391
      f0      :     0.003461  f :     0.019063
      f+1     :     0.004194
      f-1     :     0.001916
      f+2     :     0.004137
      f-2     :     0.001959
      f+3     :     0.001478
      f-3     :     0.001918
 77 H s       :     0.616762  s :     0.616762
      pz      :     0.126275  p :     0.402156
      px      :     0.153160
      py      :     0.122721
      dz2     :     0.012781  d :     0.098141
      dxz     :     0.027613
      dyz     :     0.009786
      dx2y2   :     0.022564
      dxy     :     0.025398
 78 H s       :     0.621351  s :     0.621351
      pz      :     0.138361  p :     0.354658
      px      :     0.109618
      py      :     0.106679
      dz2     :     0.020859  d :     0.092964
      dxz     :     0.025194
      dyz     :     0.015123
      dx2y2   :     0.014834
      dxy     :     0.016954
 79 O s       :     3.176529  s :     3.176529
      pz      :     1.564043  p :     4.447123
      px      :     1.283793
      py      :     1.599287
      dz2     :     0.012419  d :     0.086609
      dxz     :     0.033484
      dyz     :     0.007038
      dx2y2   :     0.025529
      dxy     :     0.008138
      f0      :     0.002619  f :     0.016545
      f+1     :     0.002124
      f-1     :     0.000573
      f+2     :     0.004995
      f-2     :     0.002899
      f+3     :     0.000779
      f-3     :     0.002557
 80 H s       :     0.626221  s :     0.626221
      pz      :     0.130361  p :     0.387081
      px      :     0.138793
      py      :     0.117927
      dz2     :     0.015938  d :     0.104188
      dxz     :     0.030642
      dyz     :     0.007708
      dx2y2   :     0.020266
      dxy     :     0.029634
 81 H s       :     0.620310  s :     0.620310
      pz      :     0.150142  p :     0.424831
      px      :     0.149259
      py      :     0.125430
      dz2     :     0.021272  d :     0.101187
      dxz     :     0.025286
      dyz     :     0.013817
      dx2y2   :     0.018553
      dxy     :     0.022258
 82 O s       :     3.245002  s :     3.245002
      pz      :     1.628813  p :     4.546929
      px      :     1.616181
      py      :     1.301935
      dz2     :     0.005475  d :     0.066595
      dxz     :     0.005380
      dyz     :     0.022130
      dx2y2   :     0.009729
      dxy     :     0.023881
      f0      :     0.002162  f :     0.017231
      f+1     :     0.000652
      f-1     :     0.000354
      f+2     :     0.002541
      f-2     :     0.006142
      f+3     :     0.004712
      f-3     :     0.000669
 83 H s       :     0.624366  s :     0.624366
      pz      :     0.128565  p :     0.370026
      px      :     0.129176
      py      :     0.112284
      dz2     :     0.017195  d :     0.095262
      dxz     :     0.012685
      dyz     :     0.022216
      dx2y2   :     0.020962
      dxy     :     0.022204
 84 H s       :     0.596781  s :     0.596781
      pz      :     0.133819  p :     0.444545
      px      :     0.133836
      py      :     0.176891
      dz2     :     0.012914  d :     0.090530
      dxz     :     0.009068
      dyz     :     0.023700
      dx2y2   :     0.020592
      dxy     :     0.024256
 85 O s       :     3.214638  s :     3.214638
      pz      :     1.487654  p :     4.443162
      px      :     1.435254
      py      :     1.520254
      dz2     :     0.010074  d :     0.083125
      dxz     :     0.010885
      dyz     :     0.022306
      dx2y2   :     0.029741
      dxy     :     0.010120
      f0      :     0.001895  f :     0.019525
      f+1     :     0.001107
      f-1     :     0.003396
      f+2     :     0.005712
      f-2     :     0.001134
      f+3     :     0.003896
      f-3     :     0.002385
 86 H s       :     0.617198  s :     0.617198
      pz      :     0.096862  p :     0.361184
      px      :     0.165152
      py      :     0.099170
      dz2     :     0.015002  d :     0.096102
      dxz     :     0.025407
      dyz     :     0.005032
      dx2y2   :     0.023743
      dxy     :     0.026918
 87 H s       :     0.619140  s :     0.619140
      pz      :     0.134287  p :     0.375304
      px      :     0.091860
      py      :     0.149157
      dz2     :     0.027197  d :     0.098774
      dxz     :     0.015259
      dyz     :     0.024919
      dx2y2   :     0.016399
      dxy     :     0.014999
 88 O s       :     3.167322  s :     3.167322
      pz      :     1.305522  p :     4.359223
      px      :     1.534246
      py      :     1.519455
      dz2     :     0.025477  d :     0.111997
      dxz     :     0.018136
      dyz     :     0.024103
      dx2y2   :     0.029814
      dxy     :     0.014468
      f0      :     0.004831  f :     0.021734
      f+1     :     0.000596
      f-1     :     0.004871
      f+2     :     0.003236
      f-2     :     0.003492
      f+3     :     0.003695
      f-3     :     0.001013
 89 H s       :     0.645771  s :     0.645771
      pz      :     0.106325  p :     0.408290
      px      :     0.137806
      py      :     0.164158
      dz2     :     0.023294  d :     0.112532
      dxz     :     0.015961
      dyz     :     0.021784
      dx2y2   :     0.028021
      dxy     :     0.023471
 90 H s       :     0.600596  s :     0.600596
      pz      :     0.140856  p :     0.328321
      px      :     0.087897
      py      :     0.099568
      dz2     :     0.028514  d :     0.087793
      dxz     :     0.024532
      dyz     :     0.027635
      dx2y2   :     0.003175
      dxy     :     0.003936
 91 O s       :     3.238798  s :     3.238798
      pz      :     1.450181  p :     4.539927
      px      :     1.537932
      py      :     1.551813
      dz2     :     0.003231  d :     0.068899
      dxz     :     0.022503
      dyz     :     0.022433
      dx2y2   :     0.013269
      dxy     :     0.007463
      f0      :     0.002807  f :     0.018357
      f+1     :     0.000429
      f-1     :     0.001877
      f+2     :     0.005194
      f-2     :     0.004075
      f+3     :     0.001098
      f-3     :     0.002878
 92 H s       :     0.621793  s :     0.621793
      pz      :     0.123292  p :     0.384569
      px      :     0.099082
      py      :     0.162196
      dz2     :     0.024200  d :     0.098333
      dxz     :     0.013989
      dyz     :     0.025251
      dx2y2   :     0.017757
      dxy     :     0.017137
 93 H s       :     0.600789  s :     0.600789
      pz      :     0.135456  p :     0.430338
      px      :     0.181042
      py      :     0.113839
      dz2     :     0.019288  d :     0.091539
      dxz     :     0.019203
      dyz     :     0.014014
      dx2y2   :     0.019383
      dxy     :     0.019651
 94 O s       :     3.213945  s :     3.213945
      pz      :     1.618248  p :     4.476923
      px      :     1.381909
      py      :     1.476767
      dz2     :     0.007707  d :     0.080153
      dxz     :     0.007471
      dyz     :     0.020832
      dx2y2   :     0.035627
      dxy     :     0.008516
      f0      :     0.001492  f :     0.017815
      f+1     :     0.001287
      f-1     :     0.000875
      f+2     :     0.004773
      f-2     :     0.001600
      f+3     :     0.004989
      f-3     :     0.002799
 95 H s       :     0.622171  s :     0.622171
      pz      :     0.113168  p :     0.371422
      px      :     0.166432
      py      :     0.091823
      dz2     :     0.009629  d :     0.097080
      dxz     :     0.033367
      dyz     :     0.001262
      dx2y2   :     0.024534
      dxy     :     0.028288
 96 H s       :     0.607280  s :     0.607280
      pz      :     0.126390  p :     0.371714
      px      :     0.083532
      py      :     0.161792
      dz2     :     0.017517  d :     0.099119
      dxz     :     0.006821
      dyz     :     0.028752
      dx2y2   :     0.025324
      dxy     :     0.020705
 97 O s       :     3.195125  s :     3.195125
      pz      :     1.485798  p :     4.410145
      px      :     1.464908
      py      :     1.459439
      dz2     :     0.014143  d :     0.099366
      dxz     :     0.017749
      dyz     :     0.021081
      dx2y2   :     0.012060
      dxy     :     0.034333
      f0      :     0.001724  f :     0.021020
      f+1     :     0.003361
      f-1     :     0.003028
      f+2     :     0.002488
      f-2     :     0.004432
      f+3     :     0.004610
      f-3     :     0.001377
 98 H s       :     0.624667  s :     0.624667
      pz      :     0.156663  p :     0.390170
      px      :     0.120973
      py      :     0.112533
      dz2     :     0.033665  d :     0.104835
      dxz     :     0.023171
      dyz     :     0.023209
      dx2y2   :     0.010765
      dxy     :     0.014025
 99 H s       :     0.593818  s :     0.593818
      pz      :     0.081612  p :     0.333622
      px      :     0.107509
      py      :     0.144500
      dz2     :     0.010628  d :     0.087168
      dxz     :     0.009853
      dyz     :     0.016232
      dx2y2   :     0.027016
      dxy     :     0.023440
100 O s       :     3.199918  s :     3.199918
      pz      :     1.614857  p :     4.518438
      px      :     1.624314
      py      :     1.279267
      dz2     :     0.006260  d :     0.070024
      dxz     :     0.003534
      dyz     :     0.026626
      dx2y2   :     0.017512
      dxy     :     0.016092
      f0      :     0.002045  f :     0.015474
      f+1     :     0.000406
      f-1     :     0.000575
      f+2     :     0.002973
      f-2     :     0.005280
      f+3     :     0.003648
      f-3     :     0.000546
101 H s       :     0.620868  s :     0.620868
      pz      :     0.122122  p :     0.390213
      px      :     0.115973
      py      :     0.152118
      dz2     :     0.012017  d :     0.094865
      dxz     :     0.005376
      dyz     :     0.028613
      dx2y2   :     0.020563
      dxy     :     0.028297
102 H s       :     0.621407  s :     0.621407
      pz      :     0.143263  p :     0.403323
      px      :     0.131263
      py      :     0.128797
      dz2     :     0.019167  d :     0.100232
      dxz     :     0.013239
      dyz     :     0.023667
      dx2y2   :     0.021078
      dxy     :     0.023081
103 O s       :     3.206016  s :     3.206016
      pz      :     1.506008  p :     4.497304
      px      :     1.548455
      py      :     1.442840
      dz2     :     0.026088  d :     0.091301
      dxz     :     0.016329
      dyz     :     0.020253
      dx2y2   :     0.007921
      dxy     :     0.020710
      f0      :     0.002728  f :     0.017855
      f+1     :     0.003801
      f-1     :     0.002944
      f+2     :     0.001729
      f-2     :     0.002762
      f+3     :     0.002366
      f-3     :     0.001526
104 H s       :     0.601347  s :     0.601347
      pz      :     0.208033  p :     0.422137
      px      :     0.116236
      py      :     0.097868
      dz2     :     0.029578  d :     0.093237
      dxz     :     0.023673
      dyz     :     0.019380
      dx2y2   :     0.011737
      dxy     :     0.008870
105 H s       :     0.609072  s :     0.609072
      pz      :     0.113231  p :     0.446481
      px      :     0.136387
      py      :     0.196863
      dz2     :     0.009509  d :     0.098719
      dxz     :     0.009407
      dyz     :     0.025306
      dx2y2   :     0.029606
      dxy     :     0.024891
106 O s       :     3.250590  s :     3.250590
      pz      :     1.578866  p :     4.585089
      px      :     1.328519
      py      :     1.677704
      dz2     :     0.013647  d :     0.065483
      dxz     :     0.023978
      dyz     :     0.003231
      dx2y2   :     0.015562
      dxy     :     0.009065
      f0      :     0.000758  f :     0.015345
      f+1     :     0.004279
      f-1     :     0.001215
      f+2     :     0.001888
      f-2     :     0.003086
      f+3     :     0.001076
      f-3     :     0.003041
107 H s       :     0.611142  s :     0.611142
      pz      :     0.087444  p :     0.340906
      px      :     0.146290
      py      :     0.107171
      dz2     :     0.007881  d :     0.087056
      dxz     :     0.025047
      dyz     :     0.002384
      dx2y2   :     0.023802
      dxy     :     0.027940
108 H s       :     0.607281  s :     0.607281
      pz      :     0.178251  p :     0.401052
      px      :     0.113733
      py      :     0.109068
      dz2     :     0.026082  d :     0.088977
      dxz     :     0.020815
      dyz     :     0.017870
      dx2y2   :     0.010816
      dxy     :     0.013394
109 O s       :     3.175723  s :     3.175723
      pz      :     1.555409  p :     4.405495
      px      :     1.354872
      py      :     1.495215
      dz2     :     0.012281  d :     0.102388
      dxz     :     0.016328
      dyz     :     0.039132
      dx2y2   :     0.023757
      dxy     :     0.010890
      f0      :     0.002487  f :     0.020995
      f+1     :     0.001122
      f-1     :     0.002382
      f+2     :     0.006310
      f-2     :     0.003844
      f+3     :     0.004285
      f-3     :     0.000565
110 H s       :     0.616548  s :     0.616548
      pz      :     0.159247  p :     0.399865
      px      :     0.091290
      py      :     0.149327
      dz2     :     0.025892  d :     0.103871
      dxz     :     0.013797
      dyz     :     0.024645
      dx2y2   :     0.023164
      dxy     :     0.016373
111 H s       :     0.620996  s :     0.620996
      pz      :     0.120470  p :     0.378224
      px      :     0.157016
      py      :     0.100738
      dz2     :     0.013360  d :     0.101871
      dxz     :     0.032225
      dyz     :     0.004288
      dx2y2   :     0.023492
      dxy     :     0.028506
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 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 


                      *****************************
                      * 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      6.3310     6.0000    -0.3310     3.7631     3.7631    -0.0000
  1 H      0.8267     1.0000     0.1733     0.9741     0.9741    -0.0000
  2 H      0.7834     1.0000     0.2166     0.9408     0.9408    -0.0000
  3 C      6.1329     6.0000    -0.1329     3.5320     3.5320    -0.0000
  4 H      0.8736     1.0000     0.1264     1.0068     1.0068    -0.0000
  5 H      0.8600     1.0000     0.1400     1.0209     1.0209    -0.0000
  6 C      6.1500     6.0000    -0.1500     3.7615     3.7615    -0.0000
  7 H      0.9155     1.0000     0.0845     1.0323     1.0323    -0.0000
  8 H      0.8684     1.0000     0.1316     0.9942     0.9942    -0.0000
  9 C      6.1254     6.0000    -0.1254     3.6112     3.6112    -0.0000
 10 H      0.7773     1.0000     0.2227     0.9447     0.9447    -0.0000
 11 H      0.8109     1.0000     0.1891     0.9794     0.9794    -0.0000
 12 O      8.5553     8.0000    -0.5553     1.7770     1.7770    -0.0000
 13 H      0.7539     1.0000     0.2461     0.9690     0.9690    -0.0000
 14 O      8.4496     8.0000    -0.4496     1.8420     1.8420     0.0000
 15 H      0.7802     1.0000     0.2198     0.9833     0.9833    -0.0000
 16 O      8.6683     8.0000    -0.6683     1.9984     1.9984    -0.0000
 17 H      0.6967     1.0000     0.3033     0.9167     0.9167    -0.0000
 18 H      0.6602     1.0000     0.3398     0.9079     0.9079     0.0000
 19 O      8.4802     8.0000    -0.4802     2.0455     2.0455    -0.0000
 20 H      0.7959     1.0000     0.2041     0.9870     0.9870    -0.0000
 21 H      0.7555     1.0000     0.2445     0.9727     0.9727     0.0000
 22 O      8.6162     8.0000    -0.6162     2.0916     2.0916    -0.0000
 23 H      0.6755     1.0000     0.3245     0.9217     0.9217    -0.0000
 24 H      0.7595     1.0000     0.2405     0.9437     0.9437     0.0000
 25 O      8.5772     8.0000    -0.5772     1.9679     1.9679     0.0000
 26 H      0.7710     1.0000     0.2290     0.9812     0.9812     0.0000
 27 H      0.7346     1.0000     0.2654     0.9631     0.9631     0.0000
 28 O      8.4861     8.0000    -0.4861     2.1144     2.1144     0.0000
 29 H      0.7794     1.0000     0.2206     0.9916     0.9916     0.0000
 30 H      0.7553     1.0000     0.2447     0.9788     0.9788     0.0000
 31 O      8.4971     8.0000    -0.4971     1.9955     1.9955    -0.0000
 32 H      0.7011     1.0000     0.2989     0.9449     0.9449    -0.0000
 33 H      0.7944     1.0000     0.2056     1.0126     1.0126    -0.0000
 34 O      8.5183     8.0000    -0.5183     1.9678     1.9678    -0.0000
 35 H      0.7145     1.0000     0.2855     0.9556     0.9556     0.0000
 36 H      0.7532     1.0000     0.2468     0.9848     0.9848    -0.0000
 37 O      8.5384     8.0000    -0.5384     1.8986     1.8986     0.0000
 38 H      0.7215     1.0000     0.2785     0.9799     0.9799     0.0000
 39 H      0.7296     1.0000     0.2704     0.9829     0.9829     0.0000
 40 O      8.6933     8.0000    -0.6933     1.7832     1.7832    -0.0000
 41 H      0.7261     1.0000     0.2739     0.9838     0.9838     0.0000
 42 H      0.5949     1.0000     0.4051     0.8834     0.8834    -0.0000
 43 O      8.5940     8.0000    -0.5940     1.8559     1.8559    -0.0000
 44 H      0.7133     1.0000     0.2867     0.9590     0.9590     0.0000
 45 H      0.6865     1.0000     0.3135     0.9366     0.9366     0.0000
 46 O      8.5399     8.0000    -0.5399     1.9380     1.9380     0.0000
 47 H      0.7372     1.0000     0.2628     0.9533     0.9533     0.0000
 48 H      0.7069     1.0000     0.2931     0.9472     0.9472     0.0000
 49 O      8.5033     8.0000    -0.5033     1.9869     1.9869    -0.0000
 50 H      0.6689     1.0000     0.3311     0.9246     0.9246    -0.0000
 51 H      0.7846     1.0000     0.2154     0.9888     0.9888    -0.0000
 52 O      8.6955     8.0000    -0.6955     1.8274     1.8274     0.0000
 53 H      0.7137     1.0000     0.2863     0.9953     0.9953    -0.0000
 54 H      0.6301     1.0000     0.3699     0.8858     0.8858     0.0000
 55 O      8.5118     8.0000    -0.5118     1.8990     1.8990    -0.0000
 56 H      0.7101     1.0000     0.2899     0.9561     0.9561    -0.0000
 57 H      0.7190     1.0000     0.2810     0.9414     0.9414    -0.0000
 58 O      8.6667     8.0000    -0.6667     1.7746     1.7746    -0.0000
 59 H      0.6709     1.0000     0.3291     0.9541     0.9541    -0.0000
 60 H      0.6768     1.0000     0.3232     0.9271     0.9271     0.0000
 61 O      8.5596     8.0000    -0.5596     1.8852     1.8852    -0.0000
 62 H      0.7465     1.0000     0.2535     0.9837     0.9837     0.0000
 63 H      0.7180     1.0000     0.2820     0.9789     0.9789    -0.0000
 64 O      8.6193     8.0000    -0.6193     1.8736     1.8736     0.0000
 65 H      0.7336     1.0000     0.2664     0.9874     0.9874     0.0000
 66 H      0.6400     1.0000     0.3600     0.9117     0.9117    -0.0000
 67 O      8.5798     8.0000    -0.5798     1.9002     1.9002     0.0000
 68 H      0.7155     1.0000     0.2845     0.9623     0.9623     0.0000
 69 H      0.6787     1.0000     0.3213     0.9330     0.9330    -0.0000
 70 O      8.6434     8.0000    -0.6434     1.9030     1.9030     0.0000
 71 H      0.6816     1.0000     0.3184     0.9226     0.9226    -0.0000
 72 H      0.6428     1.0000     0.3572     0.8931     0.8931     0.0000
 73 O      8.5825     8.0000    -0.5825     1.8178     1.8178    -0.0000
 74 H      0.7217     1.0000     0.2783     0.9343     0.9343    -0.0000
 75 H      0.6954     1.0000     0.3046     0.9227     0.9227     0.0000
 76 O      8.6016     8.0000    -0.6016     1.9340     1.9340    -0.0000
 77 H      0.6829     1.0000     0.3171     0.9100     0.9100    -0.0000
 78 H      0.7019     1.0000     0.2981     0.9246     0.9246    -0.0000
 79 O      8.5822     8.0000    -0.5822     1.9928     1.9928     0.0000
 80 H      0.7029     1.0000     0.2971     0.9422     0.9422     0.0000
 81 H      0.7042     1.0000     0.2958     0.9557     0.9557    -0.0000
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606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9985 B(  0-C ,  2-H ) :   1.0034 B(  0-C ,  3-C ) :   0.8160 
B(  0-C , 14-O ) :   0.7402 B(  3-C ,  4-H ) :   1.0010 B(  3-C ,  5-H ) :   1.0086 
B(  3-C ,  6-C ) :   0.8359 B(  6-C ,  7-H ) :   1.0043 B(  6-C ,  8-H ) :   1.0606 
B(  6-C ,  9-C ) :   0.8568 B(  9-C , 10-H ) :   0.9746 B(  9-C , 11-H ) :   0.9758 
B(  9-C , 12-O ) :   0.7462 B( 12-O , 13-H ) :   0.9253 B( 14-O , 15-H ) :   0.9429 
B( 16-O , 17-H ) :   0.9238 B( 16-O , 18-H ) :   0.8527 B( 19-O , 20-H ) :   0.9614 
B( 19-O , 21-H ) :   0.9145 B( 22-O , 23-H ) :   0.9022 B( 22-O , 24-H ) :   0.9873 
B( 25-O , 26-H ) :   0.9642 B( 25-O , 27-H ) :   0.9326 B( 28-O , 29-H ) :   0.9764 
B( 28-O , 30-H ) :   0.9303 B( 31-O , 32-H ) :   0.9048 B( 31-O , 33-H ) :   0.9867 
B( 34-O , 35-H ) :   0.9558 B( 34-O , 36-H ) :   0.9640 B( 37-O , 38-H ) :   0.9307 
B( 37-O , 39-H ) :   0.9327 B( 40-O , 41-H ) :   0.9192 B( 40-O , 42-H ) :   0.8699 
B( 43-O , 44-H ) :   0.8808 B( 43-O , 45-H ) :   0.9174 B( 46-O , 47-H ) :   0.9471 
B( 46-O , 48-H ) :   0.9325 B( 49-O , 50-H ) :   0.8729 B( 49-O , 51-H ) :   0.9718 
B( 52-O , 53-H ) :   0.9556 B( 52-O , 54-H ) :   0.8221 B( 55-O , 56-H ) :   0.9430 
B( 55-O , 57-H ) :   0.9276 B( 58-O , 59-H ) :   0.9386 B( 58-O , 60-H ) :   0.8398 
B( 61-O , 62-H ) :   0.9338 B( 61-O , 63-H ) :   0.9177 B( 64-O , 65-H ) :   0.9414 
B( 64-O , 66-H ) :   0.8962 B( 67-O , 68-H ) :   0.9369 B( 67-O , 69-H ) :   0.9235 
B( 70-O , 71-H ) :   0.9242 B( 70-O , 72-H ) :   0.8925 B( 73-O , 74-H ) :   0.8858 
B( 73-O , 75-H ) :   0.9184 B( 76-O , 77-H ) :   0.9011 B( 76-O , 78-H ) :   0.9202 
B( 79-O , 80-H ) :   0.9415 B( 79-O , 81-H ) :   0.9222 B( 82-O , 83-H ) :   0.8934 
B( 82-O , 84-H ) :   0.8379 B( 85-O , 86-H ) :   0.9653 B( 85-O , 87-H ) :   0.9461 
B( 88-O , 89-H ) :   1.0043 B( 88-O , 90-H ) :   0.9101 B( 91-O , 92-H ) :   0.9132 
B( 91-O , 93-H ) :   0.8339 B( 94-O , 95-H ) :   0.9115 B( 94-O , 96-H ) :   0.9234 
B( 97-O , 98-H ) :   0.9484 B( 97-O , 99-H ) :   0.8828 B(100-O ,101-H ) :   0.9390 
B(100-O ,102-H ) :   0.9388 B(103-O ,104-H ) :   0.9096 B(103-O ,105-H ) :   0.8784 
B(106-O ,107-H ) :   0.8863 B(106-O ,108-H ) :   0.8624 B(109-O ,110-H ) :   0.9141 
B(109-O ,111-H ) :   0.9638 

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

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

Total SCF time: 0 days 0 hours 11 min 6 sec 

Total time                  ....     666.200 sec
Sum of individual times     ....     646.230 sec  ( 97.0%)

Fock matrix formation       ....     573.133 sec  ( 86.0%)
  Split-RI-J                ....      46.495 sec  (  8.1% of F)
  Chain of spheres X        ....     487.210 sec  ( 85.0% of F)
  XC integration            ....      30.899 sec  (  5.4% of F)
    Basis function eval.    ....       5.636 sec  ( 18.2% of XC)
    Density eval.           ....      12.674 sec  ( 41.0% of XC)
    XC-Functional eval.     ....       0.296 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.481 sec  ( 24.2% of XC)
Diagonalization             ....      11.921 sec  (  1.8%)
Density matrix formation    ....       2.172 sec  (  0.3%)
Population analysis         ....       4.069 sec  (  0.6%)
Initial guess               ....       6.088 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.901 sec  (  1.9%)
SOSCF solution              ....      12.394 sec  (  1.9%)
Grid generation             ....      23.553 sec  (  3.5%)

Maximum memory used throughout the entire SCF-calculation: 1182.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2921.931990326937
-------------------------   --------------------



           ************************************************************
           *        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                  ...  628
Basis set dimensions             ... 2784
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 ( 24.5 sec)
RI-J gradient            (SHARK) ... done ( 10.9 sec)
COSX-gradient                    ... done (132.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1548 FIXED CARTESIAN COORDINATES
   1   C   :    0.018603420    0.027000069   -0.011275145
   2   H   :   -0.002225129    0.001633569    0.009969959
   3   H   :   -0.007922863   -0.009937735    0.010186874
   4   C   :    0.034968786   -0.006700968   -0.024041475
   5   H   :   -0.014830050    0.018837025    0.012481586
   6   H   :   -0.007594468   -0.017722524    0.015119766
   7   C   :   -0.012375381    0.005109299    0.005300767
   8   H   :   -0.004795395   -0.032321571   -0.020724299
   9   H   :   -0.003316516    0.004599613    0.012168125
  10   C   :   -0.014794450    0.028219119   -0.010597815
  11   H   :    0.002856447    0.004887742    0.010555270
  12   H   :    0.018752629   -0.005744567   -0.006655666
  13   O   :   -0.008275112   -0.002452143    0.004786826
  14   H   :    0.000570710   -0.011039228   -0.001944459
  15   O   :   -0.005818521   -0.022743490   -0.009333395
  16   H   :    0.004006935    0.016986522   -0.000859508
  17   O   :   -0.005955610   -0.018960542    0.044863407
  18   H   :    0.001211038    0.000565112   -0.006749994
  19   H   :   -0.008600706    0.015235693   -0.035317528
  20   O   :    0.024646854    0.039937665    0.005445345
  21   H   :   -0.032746718   -0.037167686   -0.014186321
  22   H   :    0.005046298    0.006163918    0.007955575
  23   O   :   -0.012344450   -0.024991185   -0.027340093
  24   H   :   -0.004429688    0.008205412   -0.004830978
  25   H   :    0.011527601    0.021106236    0.035631048
  26   O   :    0.020482682    0.000909983   -0.000116411
  27   H   :   -0.016935437    0.004938423    0.006980747
  28   H   :   -0.002152961    0.006543499   -0.002903692
  29   O   :   -0.004326083   -0.007314770    0.057815220
  30   H   :   -0.010706530    0.040472573   -0.017776948
  31   H   :    0.011404916   -0.037348103   -0.039178087
  32   O   :    0.015035149   -0.038038986    0.005534302
  33   H   :    0.006918720    0.024916805    0.005057980
  34   H   :   -0.022945807    0.015711082   -0.007507078
  35   O   :   -0.015883169    0.008101593   -0.003818584
  36   H   :    0.016300922   -0.016135022    0.012091359
  37   H   :    0.004584107    0.007612350   -0.002348601
  38   O   :    0.010680541    0.016480720    0.035268715
  39   H   :    0.003396807   -0.018525243   -0.033919890
  40   H   :   -0.010138612    0.002413827   -0.014649328
  41   O   :    0.006765739   -0.059498944    0.012380566
  42   H   :   -0.007892715    0.013170746   -0.013265546
  43   H   :   -0.006604888    0.034219400    0.012560413
  44   O   :    0.021810198    0.027951338   -0.005530371
  45   H   :   -0.004143113    0.001860895    0.001938452
  46   H   :   -0.009640652   -0.025311451    0.000206094
  47   O   :   -0.000956851   -0.004688853   -0.001551589
  48   H   :    0.000454332   -0.007801111    0.005112726
  49   H   :    0.004935048    0.017756185   -0.000064134
  50   O   :   -0.010099340   -0.022831563    0.017843211
  51   H   :    0.017672163    0.020983497   -0.006796450
  52   H   :   -0.003203623   -0.000784191   -0.004001648
  53   O   :    0.002502178    0.013639639    0.014337177
  54   H   :   -0.008982243   -0.005898153    0.007581739
  55   H   :    0.012454285    0.003331733   -0.015586235
  56   O   :    0.009431452   -0.016882102   -0.009163078
  57   H   :   -0.013866928    0.001511108   -0.006532621
  58   H   :   -0.002069904    0.008739296    0.003107484
  59   O   :    0.000148836   -0.013541634   -0.001873609
  60   H   :   -0.003182509    0.006057109    0.004589566
  61   H   :    0.021068282    0.012813977    0.000190303
  62   O   :   -0.006175607   -0.014964178    0.000983578
  63   H   :    0.010074927    0.013769245   -0.010552807
  64   H   :   -0.007028365   -0.001966494   -0.005017162
  65   O   :   -0.003446372    0.025473279    0.014175134
  66   H   :   -0.003609982    0.011438659   -0.004385503
  67   H   :    0.011011632   -0.023369879   -0.009491163
  68   O   :    0.002418137    0.005348426    0.018277194
  69   H   :    0.002214255   -0.009879163   -0.009711733
  70   H   :   -0.004067611   -0.013553381   -0.010235732
  71   O   :   -0.003319067   -0.019627505    0.010855608
  72   H   :   -0.011686192   -0.000234215    0.000458207
  73   H   :   -0.003706834    0.011443668   -0.010362833
  74   O   :   -0.015171904   -0.008792830   -0.016448828
  75   H   :    0.008182791   -0.006969595    0.013097422
  76   H   :   -0.001514688    0.016069934    0.002705998
  77   O   :    0.018023217   -0.005025807    0.008943374
  78   H   :    0.006534017   -0.000480907    0.004329665
  79   H   :   -0.018058963   -0.001726797   -0.006113605
  80   O   :   -0.000299674   -0.010713125    0.027787404
  81   H   :   -0.017605597    0.011144046   -0.007551727
  82   H   :    0.012799071    0.007301776   -0.009675570
  83   O   :    0.014111062   -0.002147967    0.015960845
  84   H   :   -0.002737385   -0.004333780   -0.013052148
  85   H   :   -0.012171483   -0.002245576   -0.008073349
  86   O   :   -0.016799581   -0.008918412    0.005225167
  87   H   :    0.008668370    0.007011339   -0.007418942
  88   H   :    0.004253911   -0.003882212    0.006168047
  89   O   :   -0.018730370    0.032120227   -0.054604184
  90   H   :    0.023824192   -0.035106998    0.017766605
  91   H   :    0.005278723   -0.000417676    0.024389332
  92   O   :   -0.016571921   -0.014492632   -0.010881100
  93   H   :    0.005009190    0.007281462    0.006390966
  94   H   :    0.011518816    0.013107001   -0.000672819
  95   O   :   -0.013314117    0.008355395    0.011714340
  96   H   :   -0.004374811    0.000098348   -0.002492524
  97   H   :    0.006936911   -0.005011574    0.010635165
  98   O   :    0.031933606    0.029495945   -0.013952791
  99   H   :   -0.012742665    0.002130924    0.028873583
 100   H   :   -0.007557274   -0.017195298   -0.006273418
 101   O   :   -0.008400826   -0.012370287   -0.005523046
 102   H   :   -0.002285241    0.008424958   -0.004137518
 103   H   :    0.002179926    0.000813149   -0.000766678
 104   O   :   -0.000168061   -0.011810394    0.010867210
 105   H   :    0.009006067    0.002390420   -0.013457553
 106   H   :    0.002975985    0.003095449   -0.001538611
 107   O   :   -0.014937051    0.000040589   -0.015790653
 108   H   :    0.029807464    0.001084282   -0.000818153
 109   H   :   -0.021730113    0.002761242    0.012531640
 110   O   :    0.003491621    0.001641592   -0.005261940
 111   H   :   -0.009813030   -0.011437653    0.008685476
 112   H   :    0.013061444    0.007226309    0.002959805
 113   Q   :   -0.257351126    0.030989376   -0.142601823
 114   Q   :    0.048441308    0.109050058    0.266283945
 115   Q   :    0.192361219   -0.142986428   -0.123973296
 116   Q   :   -0.142506873   -0.166684666   -0.229849444
 117   Q   :    0.194765475   -0.122374029    0.154318874
 118   Q   :   -0.058456738    0.293101951    0.069651517
 119   Q   :    0.152145217    0.014924598   -0.221512534
 120   Q   :   -0.251818936   -0.091885911    0.025554873
 121   Q   :    0.089043361    0.072573410    0.192763872
 122   Q   :   -0.096536570    0.035507303    0.224168548
 123   Q   :   -0.072066189    0.061042724   -0.241694995
 124   Q   :    0.169470154   -0.091789789    0.019600380
 125   Q   :   -0.176917638   -0.161195848   -0.183360649
 126   Q   :   -0.066441620    0.109542446    0.245505517
 127   Q   :    0.234599203    0.040131770   -0.068425150
 128   Q   :   -0.225575797    0.151130660    0.095530341
 129   Q   :   -0.013317652   -0.119799458   -0.256078812
 130   Q   :    0.238046156   -0.016650553    0.156058349
 131   Q   :   -0.242205171   -0.090271556   -0.161011337
 132   Q   :    0.203753757   -0.219787299    0.113280952
 133   Q   :    0.044795542    0.315603362    0.043006910
 134   Q   :   -0.114472083    0.250871266    0.051844129
 135   Q   :    0.173302798   -0.138276909    0.136340111
 136   Q   :   -0.072678239   -0.109434696   -0.188590241
 137   Q   :   -0.026780493   -0.127119728    0.263172673
 138   Q   :    0.226443897    0.165777285   -0.080490832
 139   Q   :   -0.202944352   -0.040213080   -0.174629255
 140   Q   :   -0.244032449    0.014462916    0.134574648
 141   Q   :    0.027911671   -0.041956878   -0.284898328
 142   Q   :    0.218421177    0.028068605    0.143476401
 143   Q   :   -0.075687566    0.250315942   -0.135922299
 144   Q   :   -0.238118037   -0.190698894    0.126575341
 145   Q   :    0.297096934   -0.066464586    0.017726632
 146   Q   :    0.170112476   -0.100394101    0.145562462
 147   Q   :   -0.082311903    0.274039159   -0.028464474
 148   Q   :   -0.108903394   -0.157758764   -0.114610282
 149   Q   :    0.068128795   -0.259890592   -0.084428718
 150   Q   :   -0.033950056    0.235181953   -0.178782071
 151   Q   :   -0.029331731    0.020351523    0.259599111
 152   Q   :    0.164335337   -0.220395903   -0.105842427
 153   Q   :    0.053891584    0.124921345    0.298629319
 154   Q   :   -0.216830933    0.103368128   -0.190340692
 155   Q   :    0.013451121    0.017086544   -0.277750198
 156   Q   :    0.184168567    0.107951610    0.184593731
 157   Q   :   -0.188270646   -0.116693721    0.095753783
 158   Q   :   -0.171221522    0.084230300    0.166745960
 159   Q   :    0.039369785    0.099522191   -0.256076142
 160   Q   :    0.139260075   -0.187589487    0.080995564
 161   Q   :    0.241477389    0.077857686    0.102361518
 162   Q   :   -0.116455721    0.062634490   -0.238610234
 163   Q   :   -0.117986314   -0.136376412    0.138994597
 164   Q   :   -0.020166011   -0.234052838    0.130361409
 165   Q   :   -0.184014276    0.109303599   -0.202135147
 166   Q   :    0.206036312    0.123315756    0.073626683
 167   Q   :   -0.057035362    0.051085019   -0.271968703
 168   Q   :    0.010341482    0.154639180    0.216487990
 169   Q   :    0.047767882   -0.200345916    0.053618925
 170   Q   :   -0.178392095   -0.055566190   -0.242477651
 171   Q   :    0.307081422    0.122601923   -0.051152000
 172   Q   :   -0.131826205   -0.080365535    0.290965811
 173   Q   :    0.177654127   -0.189565744   -0.085627952
 174   Q   :   -0.007882912    0.252087779   -0.065998967
 175   Q   :   -0.158853405   -0.068794054    0.145607895
 176   Q   :   -0.157537311   -0.185724986   -0.143002154
 177   Q   :    0.150617400   -0.016611618    0.221101168
 178   Q   :    0.007638287    0.195970065   -0.085711233
 179   Q   :    0.227684905   -0.100947897    0.123696287
 180   Q   :   -0.099987972   -0.002172519   -0.271404065
 181   Q   :   -0.119898881    0.094617121    0.149786609
 182   Q   :    0.019556292    0.200217011    0.243404869
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 462   Q   :   -0.083835975    0.213135752   -0.092535076
 463   Q   :    0.173893218    0.016362878    0.140141046
 464   Q   :   -0.086300813    0.105968449   -0.265445055
 465   Q   :    0.252247567   -0.124994672    0.038627509
 466   Q   :   -0.164861784    0.012091673    0.220118407
 467   Q   :   -0.017989882   -0.266140978   -0.121417408
 468   Q   :   -0.134909446    0.058045240    0.256392946
 469   Q   :    0.155729264    0.204388374   -0.140724184
 470   Q   :   -0.056767356    0.255496623   -0.014121349
 471   Q   :    0.090438767   -0.133628145   -0.193757632
 472   Q   :   -0.042427916   -0.110228149    0.196462512
 473   Q   :    0.171175183    0.190353047    0.034779127
 474   Q   :    0.023791827   -0.240585274   -0.046861564
 475   Q   :   -0.190719908    0.056315225    0.020399705
 476   Q   :    0.241444192    0.063716719   -0.081735682
 477   Q   :   -0.161192875   -0.203509161   -0.126482170
 478   Q   :   -0.080824781    0.147264003    0.205040520
 479   Q   :   -0.205960555   -0.193784557    0.068608341
 480   Q   :    0.134716095    0.194629943    0.177502735
 481   Q   :    0.067663905    0.000559373   -0.237626840
 482   Q   :    0.168608180   -0.023276481    0.213782039
 483   Q   :   -0.012362139    0.212992980   -0.172765387
 484   Q   :   -0.158894185   -0.202266089   -0.038944817
 485   Q   :   -0.231427274   -0.185023282    0.039864574
 486   Q   :   -0.002072430    0.277542003   -0.047460932
 487   Q   :    0.227822979   -0.092264071   -0.002611719
 488   Q   :    0.006641514    0.259235817    0.013517246
 489   Q   :    0.120717209   -0.170677105   -0.182976422
 490   Q   :   -0.124386261   -0.091603259    0.168939383
 491   Q   :   -0.188120753   -0.162125392    0.171325523
 492   Q   :   -0.136970417    0.244871298   -0.164021503
 493   Q   :    0.323503561   -0.089248764   -0.012707508
 494   Q   :    0.163937744   -0.157154880    0.119689952
 495   Q   :    0.002205988    0.287677581    0.000081914
 496   Q   :   -0.161957200   -0.128267328   -0.123370700
 497   Q   :    0.015695882    0.120521772    0.221871448
 498   Q   :   -0.221281633   -0.022124792   -0.179661422
 499   Q   :    0.191388249   -0.110636400   -0.038880841
 500   Q   :    0.177775212   -0.100638790   -0.173426562
 501   Q   :    0.024641013    0.117931137    0.208891199
 502   Q   :   -0.204197303   -0.010880190   -0.043658676
 503   Q   :   -0.155652019   -0.020515181    0.259372563
 504   Q   :    0.272955541    0.072933508   -0.035514171
 505   Q   :   -0.122563133   -0.057065368   -0.222698200
 506   Q   :   -0.253240944    0.012022006    0.025929607
 507   Q   :    0.153682798    0.124630386   -0.200070413
 508   Q   :    0.086184037   -0.133146296    0.171973967
 509   Q   :   -0.122173695    0.158147205   -0.252034748
 510   Q   :   -0.172887578   -0.084760206    0.208335720
 511   Q   :    0.295815662   -0.074899202    0.039530201
 512   Q   :   -0.013125839   -0.244488887   -0.179442896
 513   Q   :    0.243957984    0.218930832   -0.051073629
 514   Q   :   -0.232405058    0.033583409    0.229985006
 515   Q   :   -0.065592349   -0.191070561   -0.154018610
 516   Q   :   -0.067118529    0.235663840    0.009945045
 517   Q   :    0.133369292   -0.042248638    0.144245181
 518   Q   :   -0.088464276   -0.289593217    0.077373188
 519   Q   :    0.215983421    0.126080141    0.142346605
 520   Q   :   -0.117752850    0.163326433   -0.219362660
 521   Q   :   -0.120933915    0.019622452   -0.235385738
 522   Q   :    0.035149193    0.209936127    0.194295841
 523   Q   :    0.095091609   -0.224853651    0.047657055
 524   Q   :   -0.213531548    0.049970377   -0.159330772
 525   Q   :    0.257485614    0.045416749   -0.079913810
 526   Q   :   -0.052424179   -0.087869901    0.231170741
 527   Q   :   -0.070756731   -0.067239855   -0.267078946
 528   Q   :   -0.245687936    0.059954956    0.205478345
 529   Q   :    0.321383837    0.014447896    0.058148583
 530   Q   :   -0.254991828    0.127203477   -0.114546224
 531   Q   :    0.033165821   -0.046693874    0.278578168
 532   Q   :    0.212328362   -0.073439757   -0.159014889
 533   Q   :   -0.047796390    0.122809438    0.245484049
 534   Q   :   -0.201478370   -0.084958423   -0.190608910
 535   Q   :    0.248821625   -0.040335222   -0.056417367
 536   Q   :   -0.014658411   -0.209765162   -0.160729915
 537   Q   :   -0.157409384   -0.022254959    0.243328447
 538   Q   :    0.175464253    0.237547130   -0.067761005
 539   Q   :   -0.045423128   -0.234265736    0.112526163
 540   Q   :   -0.125836955    0.097838206   -0.215597513
 541   Q   :    0.162055322    0.119959343    0.108032190
 542   Q   :   -0.175594199   -0.018705479   -0.228301899
 543   Q   :    0.259227068   -0.098596546   -0.000277348
 544   Q   :   -0.094067042    0.121245447    0.227975847
 545   Q   :   -0.259211020    0.037663709    0.074556598
 546   Q   :    0.157813829   -0.245840006   -0.034185004
 547   Q   :    0.099934917    0.203536060   -0.043471401
 548   Q   :   -0.292897365    0.154585293    0.046531756
 549   Q   :   -0.010933330   -0.302003140   -0.076343575
 550   Q   :    0.301454267    0.154515856    0.026653097
 551   Q   :    0.070760014    0.114371685   -0.273243101
 552   Q   :   -0.245077621   -0.177744985    0.038407828
 553   Q   :    0.177150050    0.066240474    0.238420961
 554   Q   :   -0.205248552   -0.177655252   -0.098753544
 555   Q   :    0.155468053   -0.029568265    0.213433107
 556   Q   :    0.052774868    0.193848241   -0.113519028
 557   Q   :    0.017745770   -0.007751302   -0.236506658
 558   Q   :   -0.179488282   -0.063419339    0.157327721
 559   Q   :    0.176206072    0.067081324    0.080488995
 560   Q   :    0.182745044    0.132446855   -0.179742481
 561   Q   :   -0.279947040    0.010439910   -0.041150195
 562   Q   :    0.113279214   -0.155102656    0.224206294
 563   Q   :   -0.073561289   -0.266882838   -0.071198530
 564   Q   :    0.006517723    0.218962662   -0.184318828
 565   Q   :    0.054804712    0.047450698    0.252199024
 566   Q   :    0.257792513   -0.002118599    0.046217728
 567   Q   :   -0.211513135    0.146224414    0.114175304
 568   Q   :   -0.057277264   -0.150710970   -0.158202867
 569   Q   :    0.087516927    0.264501347   -0.108014038
 570   Q   :   -0.274693959   -0.030951422    0.078802537
 571   Q   :    0.177239081   -0.232616609    0.025405689
 572   Q   :   -0.069896269   -0.007442887   -0.253719614
 573   Q   :    0.028950476    0.241886722    0.172137463
 574   Q   :    0.048687315   -0.220279939    0.084210686
 575   Q   :    0.057966276    0.288711874   -0.086603555
 576   Q   :    0.074378334   -0.216802746   -0.124234288
 577   Q   :   -0.130898583   -0.076825164    0.212780381
 578   Q   :    0.047950185   -0.240028843   -0.193909094
 579   Q   :    0.144003754    0.002495047    0.271330101
 580   Q   :   -0.181010674    0.232749705   -0.076410704
 581   Q   :    0.054450120    0.221136542    0.152313746
 582   Q   :    0.124683388   -0.249072869   -0.004103826
 583   Q   :   -0.174141828    0.027662588   -0.144279685
 584   Q   :   -0.066966370   -0.265857816   -0.092588104
 585   Q   :   -0.230606463    0.203684102    0.035133834
 586   Q   :    0.292501498    0.064360285    0.065792453
 587   Q   :    0.195766606   -0.073070268    0.142663964
 588   Q   :   -0.174949959   -0.138200934   -0.132510529
 589   Q   :   -0.011474001    0.208746027   -0.020273702
 590   Q   :    0.205770020    0.150771647   -0.009628267
 591   Q   :   -0.065253138   -0.226624178   -0.112666683
 592   Q   :   -0.135844970    0.072876226    0.119729017
 593   Q   :   -0.036595879   -0.293908761    0.047655283
 594   Q   :    0.014202572    0.205681175    0.294068212
 595   Q   :    0.020064150    0.096104893   -0.342655138
 596   Q   :   -0.137438059   -0.218952895    0.082836090
 597   Q   :    0.072658549    0.225092575    0.180090903
 598   Q   :    0.061507359    0.004838113   -0.256761767
 599   Q   :   -0.017477013   -0.151368290    0.255878364
 600   Q   :    0.162404923    0.268135455   -0.037427777
 601   Q   :   -0.147383875   -0.108824296   -0.208349193
 602   Q   :   -0.171752921   -0.100949318    0.091043886
 603   Q   :    0.173625056   -0.068353367   -0.209303638
 604   Q   :    0.015018714    0.167709036    0.123520421
 605   Q   :   -0.176648817    0.021461528    0.135083943
 606   Q   :    0.226366066    0.166737405   -0.011371849
 607   Q   :   -0.043609320   -0.198919958   -0.113180013
 608   Q   :    0.241769371    0.041982178   -0.180571927
 609   Q   :   -0.257292539   -0.054228501   -0.130445204
 610   Q   :    0.023475971    0.006550364    0.301194330
 611   Q   :   -0.057802858    0.107656546    0.245954581
 612   Q   :    0.064231129   -0.292541960   -0.049471209
 613   Q   :   -0.009056370    0.182807587   -0.196391936
 614   Q   :   -0.278603630    0.108576330   -0.109765134
 615   Q   :    0.256873770    0.111949476   -0.084764738
 616   Q   :    0.017773029   -0.222518107    0.186590070
 617   Q   :    0.190827714    0.101887966   -0.145609598
 618   Q   :    0.004514511   -0.234600705    0.119587271
 619   Q   :   -0.195484042    0.135935976    0.039994848
 620   Q   :   -0.250100903    0.157173025    0.093514653
 621   Q   :    0.227044249   -0.002660575    0.159000967
 622   Q   :    0.016034299   -0.150638699   -0.248935784
 623   Q   :    0.227984588   -0.024277081   -0.204552300
 624   Q   :   -0.008152806    0.263560680    0.113392528
 625   Q   :   -0.226039514   -0.226991492    0.091158616
 626   Q   :   -0.073287943   -0.166413234    0.164063331
 627   Q   :    0.202442842   -0.017100903   -0.214076344
 628   Q   :   -0.113216484    0.187611899    0.046276475

Difference to translation invariance:
           :    0.0000332245   -0.0004698936   -0.0001058296

Difference to rotation invariance:
           :    0.0098461678   -0.0002268142    0.0004570085

Norm of the cartesian gradient     ...    6.3264890060
RMS gradient                       ...    0.1457546129
MAX gradient                       ...    0.3426551384

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

Total SCF gradient time            ...      208.865 sec

One electron gradient       ....      24.455 sec  ( 11.7%)
RI-J Coulomb gradient       ....      10.876 sec  (  5.2%)
COSX gradient               ....     132.188 sec  ( 63.3%)
XC gradient                 ....      15.126 sec  (  7.2%)

Maximum memory used throughout the entire SCFGRAD-calculation: 873.6 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final040.orca.gbw
Electron density                                ... final040.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.359959, 19.121597 22.062769)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.57924       1.25122       0.46032
Nuclear contribution   :     -5.92358       3.11345     -12.66986
                        -----------------------------------------
Total Dipole Moment    :     -6.50282       4.36467     -12.20954
                        -----------------------------------------
Magnitude (a.u.)       :     14.50551
Magnitude (Debye)      :     36.87009



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001658     0.001095     0.001056 
Rotational constants in MHz :    49.712091    32.828581    31.643688 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -12.481512    -4.406883     5.933057 
x,y,z [Debye]:   -31.725482   -11.201408    15.080633 

 

Timings for individual modules:

Sum of individual times         ...      896.214 sec (=  14.937 min)
GTO integral calculation        ...       12.924 sec (=   0.215 min)   1.4 %
SCF iterations                  ...      670.392 sec (=  11.173 min)  74.8 %
SCF Gradient evaluation         ...      212.898 sec (=   3.548 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 4 seconds 401 msec
