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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final085.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.3  9.77  10.3  #1
| 28>   H  12.59  9.41  11.3  #2
| 29>   H  13.23  9.94  9.73  #3
| 30>   C  11.68  11.17  10.36  #4
| 31>   H  12.35  11.97  10.87  #5
| 32>   H  11.52  11.38  9.3  #6
| 33>   C  10.27  11.25  11.14  #7
| 34>   H  10.42  10.84  12.12  #8
| 35>   H  9.62  10.62  10.63  #9
| 36>   C  9.77  12.73  11.11  #10
| 37>   H  8.69  12.66  11.31  #11
| 38>   H  9.84  13.19  10.15  #12
| 39>   O  10.6  13.53  12.09  #13
| 40>   H  9.85  13.91  12.63  #14
| 41>   O  11.33  8.96  9.59  #15
| 42>   H  11.61  8.02  9.63  #16
| 43>   O  8.19  14.67  13.28  #17
| 44>   H  7.81  14.84  12.39  #18
| 45>   H  8  13.78  13.52  #19
| 46>   O  15.45  12.71  11.47  #20
| 47>   H  15.08  12.73  12.38  #21
| 48>   H  15.07  11.94  11.08  #22
| 49>   O  10.89  9.51  6.8  #23
| 50>   H  10.96  9.25  7.72  #24
| 51>   H  10.1  9.11  6.41  #25
| 52>   O  5.89  11.92  12.79  #26
| 53>   H  5.51  12.79  13.16  #27
| 54>   H  5.98  12  11.84  #28
| 55>   O  9.62  15.23  8.97  #29
| 56>   H  9.38  14.4  8.47  #30
| 57>   H  10.59  15.35  8.89  #31
| 58>   O  12.38  9.58  14.06  #32
| 59>   H  12.27  8.99  13.31  #33
| 60>   H  12.36  10.54  13.87  #34
| 61>   O  14.43  7.37  8.79  #35
| 62>   H  14.54  7.73  7.89  #36
| 63>   H  15.3  7.05  9.03  #37
| 64>   O  5.35  14.37  14.14  #38
| 65>   H  6.14  14.89  14.17  #39
| 66>   H  4.8  15.05  13.63  #40
| 67>   O  3.2  11.57  11.67  #41
| 68>   H  2.52  10.89  11.4  #42
| 69>   H  3.79  11.09  12.24  #43
| 70>   O  12.5  11.74  6.84  #44
| 71>   H  11.71  11.2  6.82  #45
| 72>   H  13.19  11.24  6.33  #46
| 73>   O  6.39  11.83  10.06  #47
| 74>   H  5.57  11.85  9.6  #48
| 75>   H  6.8  12.71  10.09  #49
| 76>   O  12.18  6.4  9.69  #50
| 77>   H  11.98  6.32  10.64  #51
| 78>   H  13.06  6.77  9.64  #52
| 79>   O  8.78  12.63  14.74  #53
| 80>   H  8.05  12.52  15.36  #54
| 81>   H  9.27  11.81  14.68  #55
| 82>   O  11.29  7.06  12.29  #56
| 83>   H  11.19  6.36  12.94  #57
| 84>   H  10.46  7.47  12.12  #58
| 85>   O  18.32  12.44  12.14  #59
| 86>   H  18.52  11.79  12.83  #60
| 87>   H  17.36  12.55  12.2  #61
| 88>   O  15.08  14.29  8.96  #62
| 89>   H  15.47  13.73  9.68  #63
| 90>   H  15.27  15.21  9.2  #64
| 91>   O  7.34  9.5  13.4  #65
| 92>   H  6.9  8.95  14.01  #66
| 93>   H  6.84  10.34  13.27  #67
| 94>   O  14.67  8.03  14.68  #68
| 95>   H  13.91  8.57  14.89  #69
| 96>   H  14.35  7.16  14.8  #70
| 97>   O  11.69  16  10.9  #71
| 98>   H  11.4  15.15  11.33  #72
| 99>   H  12.32  15.71  10.25  #73
|100>   O  9.86  9.75  14.94  #74
|101>   H  9.27  9.35  14.26  #75
|102>   H  10.69  9.6  14.52  #76
|103>   O  8.67  8.39  5.36  #77
|104>   H  9.04  7.86  4.64  #78
|105>   H  7.98  7.81  5.77  #79
|106>   O  7.93  10.7  8.11  #80
|107>   H  7.54  11.05  8.88  #81
|108>   H  7.29  10.68  7.41  #82
|109>   O  7.53  14.78  10.72  #83
|110>   H  6.71  15.36  10.71  #84
|111>   H  8.07  15.05  9.96  #85
|112>   O  12  12.24  14.05  #86
|113>   H  11.74  12.56  13.17  #87
|114>   H  12.98  12.32  14.06  #88
|115>   O  10.87  5.97  7.41  #89
|116>   H  11.47  6.5  6.85  #90
|117>   H  11.43  6.03  8.24  #91
|118>   O  8.6  7.9  11.69  #92
|119>   H  7.94  8.52  12.1  #93
|120>   H  8.93  8.14  10.8  #94
|121>   O  15.64  9.74  10.03  #95
|122>   H  15.93  9.08  10.65  #96
|123>   H  15.13  9.3  9.36  #97
|124>   O  8.06  17.69  9.51  #98
|125>   H  8.14  17.68  10.45  #99
|126>   H  8.67  16.93  9.35  #100
|127>   O  14.85  12.7  14.2  #101
|128>   H  15.04  12.1  14.91  #102
|129>   H  15.02  13.51  14.65  #103
|130>   O  12.71  15.52  8.17  #104
|131>   H  12.28  15.61  7.31  #105
|132>   H  13.23  14.76  8.08  #106
|133>   O  8.91  12.88  7.24  #107
|134>   H  9.17  12.98  6.32  #108
|135>   H  8.79  11.95  7.5  #109
|136>   O  8.42  7.57  8.45  #110
|137>   H  8.39  8.55  8.41  #111
|138>   H  9.13  7.28  7.88  #112
|139>   O  12.54  7.66  5.01  #113
|140>   H  13.42  7.65  5.33  #114
|141>   H  12.14  8.31  5.56  #115
|142>   Q  0.6645  10.51$  6.57$  2.67$
|143>   Q  0.6645  11.26$  6.78$  4.05$
|144>   Q  -1.3290  10.57$  6.81$  3.5$
|145>   Q  0.6645  5.09$  15.96$  9.55$
|146>   Q  0.6645  6.14$  17$  9.62$
|147>   Q  -1.3290  5.6$  16.46$  9.97$
|148>   Q  0.6645  16.32$  17.19$  9.89$
|149>   Q  0.6645  15.12$  17.8$  9.08$
|150>   Q  -1.3290  15.67$  17.18$  9.36$
|151>   Q  0.6645  9.78$  8.52$  17.88$
|152>   Q  0.6645  9.15$  7.62$  18.97$
|153>   Q  -1.3290  9.28$  7.9$  18.18$
|154>   Q  0.6645  11.34$  20.15$  6.51$
|155>   Q  0.6645  11.69$  19.07$  7.6$
|156>   Q  -1.3290  11.18$  19.61$  7.12$
|157>   Q  0.6645  9.91$  16.83$  11.76$
|158>   Q  0.6645  9.53$  17.44$  13.05$
|159>   Q  -1.3290  9.61$  17.44$  12.24$
|160>   Q  0.6645  11.33$  13.38$  15.27$
|161>   Q  0.6645  10.18$  13.85$  16.14$
|162>   Q  -1.3290  10.98$  13.72$  15.98$
|163>   Q  0.6645  11.33$  17.15$  16.82$
|164>   Q  0.6645  10.3$  17.3$  17.83$
|165>   Q  -1.3290  10.75$  17.59$  17.23$
|166>   Q  0.6645  10.12$  20.81$  8.36$
|167>   Q  0.6645  10.64$  20.79$  9.8$
|168>   Q  -1.3290  10.24$  21.11$  9.16$
|169>   Q  0.6645  11.56$  11.81$  3.63$
|170>   Q  0.6645  12.11$  11.42$  2.32$
|171>   Q  -1.3290  11.8$  11.24$  3.06$
|172>   Q  0.6645  8.65$  19.93$  12.5$
|173>   Q  0.6645  7.9$  20.79$  13.64$
|174>   Q  -1.3290  8.35$  20.64$  12.91$
|175>   Q  0.6645  5.82$  3.11$  10.94$
|176>   Q  0.6645  5.61$  4.57$  10.58$
|177>   Q  -1.3290  5.39$  3.84$  10.97$
|178>   Q  0.6645  14.34$  18.33$  5.09$
|179>   Q  0.6645  13.71$  19.14$  6.1$
|180>   Q  -1.3290  13.76$  18.47$  5.65$
|181>   Q  0.6645  6.35$  19.72$  14.6$
|182>   Q  0.6645  7.49$  19.19$  15.45$
|183>   Q  -1.3290  6.89$  19.73$  15.26$
|184>   Q  0.6645  17.47$  19.04$  10.73$
|185>   Q  0.6645  16.83$  19.12$  12.19$
|186>   Q  -1.3290  16.85$  19.05$  11.33$
|187>   Q  0.6645  11.08$  10.69$  17.71$
|188>   Q  0.6645  10.18$  10.11$  16.54$
|189>   Q  -1.3290  10.39$  10.27$  17.35$
|190>   Q  0.6645  7.52$  6.45$  9.39$
|191>   Q  0.6645  6.26$  6.89$  10.34$
|192>   Q  -1.3290  6.81$  6.33$  9.92$
|193>   Q  0.6645  10.14$  10.09$  2.84$
|194>   Q  0.6645  10.04$  8.56$  2.93$
|195>   Q  -1.3290  9.84$  9.32$  2.62$
|196>   Q  0.6645  5.5$  9.99$  16.19$
|197>   Q  0.6645  5.37$  11.29$  15.32$
|198>   Q  -1.3290  5.1$  10.55$  15.67$
|199>   Q  0.6645  10.84$  16.7$  21.07$
|200>   Q  0.6645  11.57$  15.61$  20.31$
|201>   Q  -1.3290  11.48$  16.22$  20.86$
|202>   Q  0.6645  14.6$  11.53$  4.24$
|203>   Q  0.6645  13.5$  10.58$  4.14$
|204>   Q  -1.3290  14.16$  10.88$  4.49$
|205>   Q  0.6645  11.76$  12.44$  17.15$
|206>   Q  0.6645  13$  11.46$  17.32$
|207>   Q  -1.3290  12.29$  11.87$  17.57$
|208>   Q  0.6645  6.03$  9.76$  18.73$
|209>   Q  0.6645  5.57$  10.23$  19.96$
|210>   Q  -1.3290  6.14$  9.8$  19.52$
|211>   Q  0.6645  9.96$  13.58$  3.71$
|212>   Q  0.6645  11.04$  14.16$  4.48$
|213>   Q  -1.3290  10.72$  13.66$  3.91$
|214>   Q  0.6645  10.86$  9.61$  1.05$
|215>   Q  0.6645  11.82$  10.47$  0.09$
|216>   Q  -1.3290  11.21$  9.88$  0.31$
|217>   Q  0.6645  4.38$  9.71$  13.96$
|218>   Q  0.6645  3.06$  9.31$  13.27$
|219>   Q  -1.3290  3.9$  9.34$  13.34$
|220>   Q  0.6645  6.14$  18.19$  6.1$
|221>   Q  0.6645  5.09$  17.71$  7.17$
|222>   Q  -1.3290  5.73$  17.62$  6.62$
|223>   Q  0.6645  3.91$  13.88$  18.18$
|224>   Q  0.6645  4.88$  13.75$  19.45$
|225>   Q  -1.3290  4.18$  13.56$  18.93$
|226>   Q  0.6645  12.94$  13.17$  19.18$
|227>   Q  0.6645  13.5$  14.29$  20.05$
|228>   Q  -1.3290  13.14$  13.55$  19.93$
|229>   Q  0.6645  21.21$  17.05$  12.64$
|230>   Q  0.6645  19.75$  16.35$  12.22$
|231>   Q  -1.3290  20.64$  16.49$  12.23$
|232>   Q  0.6645  16.87$  19.28$  14.44$
|233>   Q  0.6645  17.99$  18.17$  14.19$
|234>   Q  -1.3290  17.3$  18.69$  13.99$
|235>   Q  0.6645  20.86$  10.01$  13.41$
|236>   Q  0.6645  21.81$  11.18$  13.67$
|237>   Q  -1.3290  21.1$  10.73$  13.78$
|238>   Q  0.6645  14.75$  18.86$  11.4$
|239>   Q  0.6645  13.69$  18.11$  12.16$
|240>   Q  -1.3290  14.09$  18.8$  11.93$
|241>   Q  0.6645  18.43$  6.29$  15.39$
|242>   Q  0.6645  19.72$  5.54$  15.86$
|243>   Q  -1.3290  19.03$  5.67$  15.38$
|244>   Q  0.6645  10.4$  21.56$  13.6$
|245>   Q  0.6645  11.37$  21.06$  14.48$
|246>   Q  -1.3290  10.8$  21.61$  14.29$
|247>   Q  0.6645  17.31$  14.3$  15.86$
|248>   Q  0.6645  16.28$  15.11$  16.61$
|249>   Q  -1.3290  16.54$  14.57$  16$
|250>   Q  0.6645  8.92$  15.61$  19.36$
|251>   Q  0.6645  7.98$  16.83$  19.2$
|252>   Q  -1.3290  8.67$  16.37$  19.02$
|253>   Q  0.6645  10.81$  2.91$  2.8$
|254>   Q  0.6645  11.03$  3.67$  4.07$
|255>   Q  -1.3290  11.14$  3.5$  3.26$
|256>   Q  0.6645  19.95$  7.31$  12.72$
|257>   Q  0.6645  20.13$  8.38$  11.57$
|258>   Q  -1.3290  19.93$  8.12$  12.36$
|259>   Q  0.6645  7.64$  2.83$  7.32$
|260>   Q  0.6645  8.55$  4.06$  6.92$
|261>   Q  -1.3290  8.37$  3.29$  7.23$
|262>   Q  0.6645  2.98$  14.91$  16.26$
|263>   Q  0.6645  4.18$  14.28$  15.69$
|264>   Q  -1.3290  3.63$  14.38$  16.28$
|265>   Q  0.6645  12.7$  2.15$  0.96$
|266>   Q  0.6645  12.49$  2.84$  2.36$
|267>   Q  -1.3290  12.95$  2.44$  1.73$
|268>   Q  0.6645  9.28$  1.24$  11.21$
|269>   Q  0.6645  9.59$  1.7$  12.57$
|270>   Q  -1.3290  9.8$  1.5$  11.8$
|271>   Q  0.6645  4.62$  3.19$  8.23$
|272>   Q  0.6645  3.54$  3.86$  7.28$
|273>   Q  -1.3290  3.82$  3.47$  8.01$
|274>   Q  0.6645  8.74$  17.62$  5.48$
|275>   Q  0.6645  8.03$  16.64$  4.46$
|276>   Q  -1.3290  8.68$  17.06$  4.84$
|277>   Q  0.6645  11.43$  6.36$  0.66$
|278>   Q  0.6645  9.89$  6.57$  0.29$
|279>   Q  -1.3290  10.6$  6.4$  0.75$
|280>   Q  0.6645  8.66$  15.56$  1.12$
|281>   Q  0.6645  8.37$  13.98$  1.62$
|282>   Q  -1.3290  8.84$  14.72$  1.38$
|283>   Q  0.6645  2.85$  5.25$  9.04$
|284>   Q  0.6645  2.46$  5.83$  10.43$
|285>   Q  -1.3290  2.54$  5.85$  9.59$
|286>   Q  0.6645  13.82$  12.19$  0.83$
|287>   Q  0.6645  12.49$  12.37$  0.15$
|288>   Q  -1.3290  13$  12.11$  0.75$
|289>   Q  0.6645  1.83$  11.83$  14.18$
|290>   Q  0.6645  2.14$  12.13$  12.79$
|291>   Q  -1.3290  1.6$  12.02$  13.41$
|292>   Q  0.6645  14.81$  3.22$  14.87$
|293>   Q  0.6645  13.25$  2.93$  14.54$
|294>   Q  -1.3290  14.02$  3.36$  14.5$
|295>   Q  0.6645  13.81$  16.2$  13.35$
|296>   Q  0.6645  12.57$  16.37$  12.47$
|297>   Q  -1.3290  13.05$  16.46$  13.15$
|298>   Q  0.6645  16.7$  15.66$  5.09$
|299>   Q  0.6645  15.3$  15.04$  5.34$
|300>   Q  -1.3290  15.93$  15.36$  4.86$
|301>   Q  0.6645  16.24$  12.16$  6.1$
|302>   Q  0.6645  16.81$  12.05$  7.54$
|303>   Q  -1.3290  16.66$  11.82$  6.72$
|304>   Q  0.6645  9.05$  13.24$  19.8$
|305>   Q  0.6645  9.1$  14.07$  21.15$
|306>   Q  -1.3290  9.02$  13.94$  20.32$
|307>   Q  0.6645  12.46$  18.37$  9.54$
|308>   Q  0.6645  12.9$  17.38$  8.64$
|309>   Q  -1.3290  12.92$  18.12$  8.92$
|310>   Q  0.6645  1.71$  12.63$  6.17$
|311>   Q  0.6645  2.36$  11.27$  5.96$
|312>   Q  -1.3290  1.74$  11.81$  6.01$
|313>   Q  0.6645  5.52$  1.51$  6.57$
|314>   Q  0.6645  6.3$  0.7$  7.54$
|315>   Q  -1.3290  6.04$  1.43$  7.23$
|316>   Q  0.6645  5.84$  17.65$  19.9$
|317>   Q  0.6645  6.93$  17.45$  21.01$
|318>   Q  -1.3290  6.64$  17.62$  20.25$
|319>   Q  0.6645  5.22$  5.48$  13.76$
|320>   Q  0.6645  4.78$  4.3$  12.76$
|321>   Q  -1.3290  4.72$  4.86$  13.42$
|322>   Q  0.6645  16.87$  3.46$  4.4$
|323>   Q  0.6645  16.67$  4.91$  4.94$
|324>   Q  -1.3290  16.76$  4.3$  4.34$
|325>   Q  0.6645  9.52$  1.73$  5.85$
|326>   Q  0.6645  10.42$  0.55$  5.41$
|327>   Q  -1.3290  9.73$  1.04$  5.43$
|328>   Q  0.6645  6.11$  13.66$  21.37$
|329>   Q  0.6645  6.96$  14.37$  20.34$
|330>   Q  -1.3290  6.23$  14.14$  20.73$
|331>   Q  0.6645  3.27$  7.64$  14.37$
|332>   Q  0.6645  3.26$  6.31$  15.13$
|333>   Q  -1.3290  3.31$  7.15$  15.06$
|334>   Q  0.6645  13.77$  4.72$  11.13$
|335>   Q  0.6645  14.89$  3.89$  11.84$
|336>   Q  -1.3290  14.55$  4.54$  11.43$
|337>   Q  0.6645  8.06$  2.98$  9.48$
|338>   Q  0.6645  7.66$  3.68$  10.78$
|339>   Q  -1.3290  7.69$  3.01$  10.22$
|340>   Q  0.6645  15.66$  19.87$  7.7$
|341>   Q  0.6645  14.3$  20.43$  8.31$
|342>   Q  -1.3290  14.93$  20.36$  7.75$
|343>   Q  0.6645  1.7$  15.86$  9.94$
|344>   Q  0.6645  1.02$  17.23$  9.67$
|345>   Q  -1.3290  1.67$  16.65$  9.69$
|346>   Q  0.6645  13.01$  0.82$  9.28$
|347>   Q  0.6645  13.63$  0.44$  10.62$
|348>   Q  -1.3290  13.51$  0.37$  9.77$
|349>   Q  0.6645  16.05$  5.14$  10.12$
|350>   Q  0.6645  17.51$  5.51$  9.87$
|351>   Q  -1.3290  16.7$  5.51$  9.72$
|352>   Q  0.6645  19.9$  8.63$  9.15$
|353>   Q  0.6645  21.18$  8.03$  9.49$
|354>   Q  -1.3290  20.38$  8.12$  9.59$
|355>   Q  0.6645  13.73$  7.75$  1.23$
|356>   Q  0.6645  12.54$  8.69$  0.55$
|357>   Q  -1.3290  13.31$  8.28$  0.65$
|358>   Q  0.6645  2.58$  14.61$  5.94$
|359>   Q  0.6645  1.13$  14.46$  6.53$
|360>   Q  -1.3290  1.99$  14.38$  6.51$
|361>   Q  0.6645  18.31$  9.3$  13.32$
|362>   Q  0.6645  16.85$  9.37$  13.5$
|363>   Q  -1.3290  17.63$  9.54$  13.68$
|364>   Q  0.6645  17.14$  12.4$  4.28$
|365>   Q  0.6645  16.21$  13.55$  4.09$
|366>   Q  -1.3290  16.45$  12.76$  3.97$
|367>   Q  0.6645  15.92$  17.31$  17.04$
|368>   Q  0.6645  14.43$  17.32$  16.44$
|369>   Q  -1.3290  15.22$  17.59$  16.56$
|370>   Q  0.6645  11.99$  15.15$  2.47$
|371>   Q  0.6645  12.44$  15.62$  1.14$
|372>   Q  -1.3290  12.37$  15.66$  1.95$
|373>   Q  0.6645  7.06$  8.46$  17.59$
|374>   Q  0.6645  5.63$  7.99$  17.48$
|375>   Q  -1.3290  6.28$  8.5$  17.32$
|376>   Q  0.6645  6.14$  14.3$  6.18$
|377>   Q  0.6645  7.14$  13.41$  7.07$
|378>   Q  -1.3290  6.38$  13.79$  6.82$
|379>   Q  0.6645  10.86$  1.17$  8.7$
|380>   Q  0.6645  10.8$  2.37$  7.85$
|381>   Q  -1.3290  11.06$  1.96$  8.5$
|382>   Q  0.6645  14.36$  5.64$  17.45$
|383>   Q  0.6645  15.03$  4.3$  17.24$
|384>   Q  -1.3290  14.88$  5.03$  17.64$
|385>   Q  0.6645  9.67$  5.55$  14.9$
|386>   Q  0.6645  10.44$  4.26$  14.5$
|387>   Q  -1.3290  10.29$  5.12$  14.54$
|388>   Q  0.6645  15.56$  19.59$  15.8$
|389>   Q  0.6645  14.79$  20.69$  15.07$
|390>   Q  -1.3290  15.46$  20.37$  15.5$
|391>   Q  0.6645  18.68$  16.57$  7.15$
|392>   Q  0.6645  17.29$  16.04$  7.7$
|393>   Q  -1.3290  17.8$  16.5$  7.19$
|394>   Q  0.6645  1.53$  9$  10.1$
|395>   Q  0.6645  1.15$  9.11$  11.58$
|396>   Q  -1.3290  1.38$  9.39$  10.81$
|397>   Q  0.6645  7.91$  11.27$  19.61$
|398>   Q  0.6645  8.95$  11.09$  18.55$
|399>   Q  -1.3290  8.41$  11.54$  19.03$
|400>   Q  0.6645  4.48$  19.4$  13.26$
|401>   Q  0.6645  5.33$  20.05$  12.21$
|402>   Q  -1.3290  5.14$  19.82$  12.99$
|403>   Q  0.6645  13.6$  20.38$  13.42$
|404>   Q  0.6645  13.01$  21.82$  13.71$
|405>   Q  -1.3290  13.34$  21.04$  13.89$
|406>   Q  0.6645  12.44$  16.18$  15.27$
|407>   Q  0.6645  12.2$  15.44$  16.46$
|408>   Q  -1.3290  12.56$  16.03$  16.07$
|409>   Q  0.6645  8.3$  16.62$  15.16$
|410>   Q  0.6645  9.38$  17.55$  15.75$
|411>   Q  -1.3290  8.77$  17.31$  15.22$
|412>   Q  0.6645  10.69$  18.87$  11.42$
|413>   Q  0.6645  12.17$  19.36$  11.44$
|414>   Q  -1.3290  11.38$  19.31$  11.15$
|415>   Q  0.6645  1.51$  7.34$  12.99$
|416>   Q  0.6645  0.75$  8.29$  14$
|417>   Q  -1.3290  1.22$  8.09$  13.31$
|418>   Q  0.6645  17$  7.17$  16.98$
|419>   Q  0.6645  16.9$  8.15$  15.89$
|420>   Q  -1.3290  17.31$  7.69$  16.42$
|421>   Q  0.6645  13.73$  6.82$  3.14$
|422>   Q  0.6645  14.8$  5.92$  2.35$
|423>   Q  -1.3290  14.38$  6.66$  2.63$
|424>   Q  0.6645  7.09$  14.39$  16.8$
|425>   Q  0.6645  7.86$  15.7$  17.29$
|426>   Q  -1.3290  7.46$  15.16$  16.73$
|427>   Q  0.6645  2.31$  11.86$  16.71$
|428>   Q  0.6645  3.36$  11.02$  15.85$
|429>   Q  -1.3290  2.58$  11.28$  16.14$
|430>   Q  0.6645  18.42$  13.94$  13.87$
|431>   Q  0.6645  19.72$  13.8$  14.61$
|432>   Q  -1.3290  18.9$  14$  14.53$
|433>   Q  0.6645  5.66$  12.52$  17.21$
|434>   Q  0.6645  7.06$  12.17$  17.71$
|435>   Q  -1.3290  6.47$  12.44$  17.12$
|436>   Q  0.6645  9.24$  19.16$  6.79$
|437>   Q  0.6645  8.15$  18.52$  7.61$
|438>   Q  -1.3290  8.49$  18.82$  6.9$
|439>   Q  0.6645  17.3$  15.62$  12.71$
|440>   Q  0.6645  18.25$  14.58$  11.99$
|441>   Q  -1.3290  17.99$  15.33$  12.31$
|442>   Q  0.6645  16.19$  15.64$  14.38$
|443>   Q  0.6645  16$  17.09$  14.03$
|444>   Q  -1.3290  15.9$  16.26$  13.92$
|445>   Q  0.6645  1.58$  11.92$  8.74$
|446>   Q  0.6645  0.59$  11.27$  9.72$
|447>   Q  -1.3290  0.84$  11.79$  9.11$
|448>   Q  0.6645  18.05$  3.94$  14.8$
|449>   Q  0.6645  18.49$  2.57$  14.25$
|450>   Q  -1.3290  17.95$  3.14$  14.53$
|451>   Q  0.6645  15.69$  16.51$  19.02$
|452>   Q  0.6645  17.07$  15.85$  18.62$
|453>   Q  -1.3290  16.26$  16.1$  18.51$
|454>   Q  0.6645  9.19$  10.8$  -0.17$
|455>   Q  0.6645  8.7$  9.91$  0.96$
|456>   Q  -1.3290  8.62$  10.42$  0.31$
|457>   Q  0.6645  3.81$  13.05$  8.82$
|458>   Q  0.6645  3.47$  11.98$  9.98$
|459>   Q  -1.3290  3.6$  12.28$  9.18$
|460>   Q  0.6645  4.07$  10.99$  7.39$
|461>   Q  0.6645  4.24$  9.73$  6.43$
|462>   Q  -1.3290  4.19$  10.55$  6.64$
|463>   Q  0.6645  3.33$  9.75$  18.23$
|464>   Q  0.6645  3.82$  11.3$  18.64$
|465>   Q  -1.3290  3.6$  10.46$  18.73$
|466>   Q  0.6645  7.06$  12.56$  2.52$
|467>   Q  0.6645  7.5$  11.96$  1.19$
|468>   Q  -1.3290  7.05$  12.48$  1.66$
|469>   Q  0.6645  10.34$  6.11$  17.76$
|470>   Q  0.6645  10.97$  4.81$  17.26$
|471>   Q  -1.3290  10.7$  5.36$  17.82$
|472>   Q  0.6645  11.33$  2.18$  16.01$
|473>   Q  0.6645  11.1$  1.56$  14.7$
|474>   Q  -1.3290  11.29$  2.21$  15.2$
|475>   Q  0.6645  16.43$  2.48$  12.87$
|476>   Q  0.6645  16.15$  1.41$  11.71$
|477>   Q  -1.3290  16.18$  2.19$  12.09$
|478>   Q  0.6645  6.37$  3.3$  2.74$
|479>   Q  0.6645  6.18$  4.72$  3.23$
|480>   Q  -1.3290  6.4$  3.95$  3.32$
|481>   Q  0.6645  22.2$  13.43$  13.7$
|482>   Q  0.6645  21.45$  14.63$  13.22$
|483>   Q  -1.3290  21.67$  14.06$  13.78$
|484>   Q  0.6645  11.43$  8.42$  20.23$
|485>   Q  0.6645  11.92$  6.99$  19.81$
|486>   Q  -1.3290  11.79$  7.83$  19.7$
|487>   Q  0.6645  7.28$  3.59$  16.07$
|488>   Q  0.6645  8.6$  3.02$  16.94$
|489>   Q  -1.3290  8.13$  3.5$  16.36$
|490>   Q  0.6645  3.21$  5.44$  12.55$
|491>   Q  0.6645  1.77$  5.07$  12.62$
|492>   Q  -1.3290  2.4$  5.6$  12.45$
|493>   Q  0.6645  18.56$  3.35$  6.86$
|494>   Q  0.6645  17.25$  3.66$  7.56$
|495>   Q  -1.3290  17.84$  3.16$  7.27$
|496>   Q  0.6645  20.34$  9.93$  7.21$
|497>   Q  0.6645  19.35$  10.77$  8.12$
|498>   Q  -1.3290  19.73$  10.06$  7.79$
|499>   Q  0.6645  8.47$  3.51$  12.9$
|500>   Q  0.6645  8.22$  3.01$  14.38$
|501>   Q  -1.3290  8.32$  2.9$  13.52$
|502>   Q  0.6645  17.27$  10.78$  9.59$
|503>   Q  0.6645  18.08$  11.94$  10.03$
|504>   Q  -1.3290  17.56$  11.53$  9.51$
|505>   Q  0.6645  9.38$  5.57$  4.38$
|506>   Q  0.6645  8.37$  4.39$  4.45$
|507>   Q  -1.3290  8.88$  4.99$  4.78$
|508>   Q  0.6645  17.94$  8.57$  2.65$
|509>   Q  0.6645  18.74$  7.34$  2.9$
|510>   Q  -1.3290  18.62$  8.16$  2.88$
|511>   Q  0.6645  15.72$  9.41$  1.15$
|512>   Q  0.6645  15.72$  8.47$  2.52$
|513>   Q  -1.3290  16.04$  8.99$  1.87$
|514>   Q  0.6645  12.16$  5.94$  15.22$
|515>   Q  0.6645  13.32$  5.05$  14.93$
|516>   Q  -1.3290  12.94$  5.7$  15.3$
|517>   Q  0.6645  18.81$  8.12$  5.07$
|518>   Q  0.6645  18.89$  8.61$  6.59$
|519>   Q  -1.3290  18.7$  8.07$  5.92$
|520>   Q  0.6645  16.98$  5.9$  7.76$
|521>   Q  0.6645  17.91$  6.44$  6.7$
|522>   Q  -1.3290  17.31$  5.93$  7$
|523>   Q  0.6645  7.42$  9.94$  5.35$
|524>   Q  0.6645  6.12$  10.85$  5.39$
|525>   Q  -1.3290  6.95$  10.66$  5.45$
|526>   Q  0.6645  12.41$  21.15$  4.77$
|527>   Q  0.6645  12.51$  22.15$  5.93$
|528>   Q  -1.3290  12.16$  21.56$  5.47$
|529>   Q  0.6645  8.68$  7.11$  16.29$
|530>   Q  0.6645  8.31$  5.57$  16.33$
|531>   Q  -1.3290  8.42$  6.34$  15.99$
|532>   Q  0.6645  14.55$  0.37$  6.94$
|533>   Q  0.6645  14.9$  1.44$  5.93$
|534>   Q  -1.3290  14.39$  0.99$  6.41$
|535>   Q  0.6645  10.36$  16.32$  5.52$
|536>   Q  0.6645  11.8$  16.77$  5.57$
|537>   Q  -1.3290  11.19$  16.23$  5.71$
|538>   Q  0.6645  15.06$  9.31$  5.54$
|539>   Q  0.6645  16.09$  8.15$  5.66$
|540>   Q  -1.3290  15.33$  8.52$  5.7$
|541>   Q  0.6645  6.29$  16.14$  5.65$
|542>   Q  0.6645  5.81$  15.9$  4.28$
|543>   Q  -1.3290  6.3$  15.77$  4.92$
|544>   Q  0.6645  2.54$  17.81$  16.57$
|545>   Q  0.6645  2.9$  17.67$  15.01$
|546>   Q  -1.3290  2.57$  17.46$  15.77$
|547>   Q  0.6645  3.07$  17.75$  8.91$
|548>   Q  0.6645  2.95$  18.51$  7.56$
|549>   Q  -1.3290  3.33$  18.22$  8.25$
|550>   Q  0.6645  15.1$  8.69$  18.83$
|551>   Q  0.6645  13.66$  8.61$  18.36$
|552>   Q  -1.3290  14.5$  8.68$  18.26$
|553>   Q  0.6645  9.5$  5.09$  11.98$
|554>   Q  0.6645  8.21$  5.86$  11.62$
|555>   Q  -1.3290  8.67$  5.18$  11.86$
|556>   Q  0.6645  12.6$  2.98$  6.29$
|557>   Q  0.6645  11.63$  4.09$  6.78$
|558>   Q  -1.3290  11.9$  3.46$  6.25$
|559>   Q  0.6645  18.29$  11.05$  5.68$
|560>   Q  0.6645  19.72$  10.71$  5.23$
|561>   Q  -1.3290  18.93$  10.97$  5.12$
|562>   Q  0.6645  19.35$  13.06$  3.36$
|563>   Q  0.6645  19.47$  13.14$  4.84$
|564>   Q  -1.3290  19.52$  13.45$  4.08$
|565>   Q  0.6645  3.86$  16.67$  5.35$
|566>   Q  0.6645  2.93$  16.72$  4.26$
|567>   Q  -1.3290  3.36$  16.3$  4.84$
|568>   Q  0.6645  7.06$  1.23$  13.4$
|569>   Q  0.6645  6.24$  -0.03$  13.34$
|570>   Q  -1.3290  6.37$  0.77$  13.48$
|571>   Q  0.6645  4.24$  8.02$  4.74$
|572>   Q  0.6645  5.05$  7.2$  5.85$
|573>   Q  -1.3290  4.48$  7.77$  5.52$
|574>   Q  0.6645  4.14$  7.56$  10.56$
|575>   Q  0.6645  4.87$  8.33$  11.58$
|576>   Q  -1.3290  4.81$  7.87$  10.9$
|577>   Q  0.6645  7.32$  5.82$  5.74$
|578>   Q  0.6645  7.07$  6.29$  7.22$
|579>   Q  -1.3290  6.91$  6.22$  6.36$
|580>   Q  0.6645  2.8$  15.49$  12.27$
|581>   Q  0.6645  4.02$  16.16$  11.58$
|582>   Q  -1.3290  3.5$  15.97$  12.22$
|583>   Q  0.6645  20.07$  17.27$  14.47$
|584>   Q  0.6645  19.06$  16.19$  14.86$
|585>   Q  -1.3290  19.37$  16.97$  14.82$
|586>   Q  0.6645  7.05$  22.19$  17.53$
|587>   Q  0.6645  6.82$  21.01$  16.78$
|588>   Q  -1.3290  6.82$  21.42$  17.46$
|589>   Q  0.6645  18.55$  10.18$  15.64$
|590>   Q  0.6645  18.32$  9.28$  16.69$
|591>   Q  -1.3290  18.63$  9.95$  16.4$
|592>   Q  0.6645  9.2$  18.34$  3.54$
|593>   Q  0.6645  9.9$  18.86$  2.34$
|594>   Q  -1.3290  9.27$  18.8$  2.85$
|595>   Q  0.6645  5.36$  7.01$  15.25$
|596>   Q  0.6645  6.95$  6.76$  14.88$
|597>   Q  -1.3290  6.11$  6.95$  14.71$
|598>   Q  0.6645  14.7$  10.17$  16.73$
|599>   Q  0.6645  15.2$  11.48$  16.9$
|600>   Q  -1.3290  14.71$  10.96$  16.54$
|601>   Q  0.6645  17.46$  11.92$  17.34$
|602>   Q  0.6645  16.54$  13.15$  17.14$
|603>   Q  -1.3290  16.84$  12.49$  17.54$
|604>   Q  0.6645  14.89$  7.97$  12.91$
|605>   Q  0.6645  15.3$  6.96$  11.78$
|606>   Q  -1.3290  15.13$  7.72$  12.09$
|607>   Q  0.6645  13.95$  13.17$  6.15$
|608>   Q  0.6645  14.82$  14.02$  7.18$
|609>   Q  -1.3290  14.55$  13.72$  6.42$
|610>   Q  0.6645  11.7$  19.2$  17.79$
|611>   Q  0.6645  12.82$  20.39$  17.59$
|612>   Q  -1.3290  12.23$  19.89$  18$
|613>   Q  0.6645  16.13$  12.19$  0.77$
|614>   Q  0.6645  15.65$  12.61$  2.14$
|615>   Q  -1.3290  15.58$  12.52$  1.32$
|616>   Q  0.6645  4.97$  14.6$  7.87$
|617>   Q  0.6645  3.38$  14.74$  7.9$
|618>   Q  -1.3290  4.2$  14.76$  8.21$
|619>   Q  0.6645  7.77$  12.61$  5$
|620>   Q  0.6645  7.61$  14.08$  4.77$
|621>   Q  -1.3290  7.95$  13.33$  4.64$
|622>   Q  0.6645  4.37$  20.52$  9.88$
|623>   Q  0.6645  5.07$  19.45$  9.06$
|624>   Q  -1.3290  4.99$  19.97$  9.71$
|625>   Q  0.6645  0.71$  13.73$  10.25$
|626>   Q  0.6645  -0.07$  14.77$  10.92$
|627>   Q  -1.3290  0.6$  14.37$  10.76$
|628>   Q  0.6645  19.76$  6.26$  9.91$
|629>   Q  0.6645  19.75$  5.27$  11.08$
|630>   Q  -1.3290  19.57$  5.55$  10.29$
|631>   Q  0.6645  2.97$  17.81$  12.78$
|632>   Q  0.6645  2.6$  19.39$  13.04$
|633>   Q  -1.3290  2.88$  18.58$  13.23$
|634>   Q  0.6645  12.29$  1.73$  12.13$
|635>   Q  0.6645  13.56$  2.21$  12.66$
|636>   Q  -1.3290  13.01$  1.63$  12.51$
|637>   Q  0.6645  11.78$  4.07$  10.24$
|638>   Q  0.6645  10.97$  3.27$  11.26$
|639>   Q  -1.3290  11.46$  3.9$  11$
|640>   Q  0.6645  7.78$  21.18$  8.08$
|641>   Q  0.6645  6.55$  20.68$  8.92$
|642>   Q  -1.3290  6.96$  20.98$  8.22$
|643>   Q  0.6645  13.34$  17.4$  19.9$
|644>   Q  0.6645  14.25$  16.52$  20.78$
|645>   Q  -1.3290  14.06$  17.05$  20.15$
|646> *
|647> 
|648>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.300000    9.770000   10.300000
  H     12.590000    9.410000   11.300000
  H     13.230000    9.940000    9.730000
  C     11.680000   11.170000   10.360000
  H     12.350000   11.970000   10.870000
  H     11.520000   11.380000    9.300000
  C     10.270000   11.250000   11.140000
  H     10.420000   10.840000   12.120000
  H      9.620000   10.620000   10.630000
  C      9.770000   12.730000   11.110000
  H      8.690000   12.660000   11.310000
  H      9.840000   13.190000   10.150000
  O     10.600000   13.530000   12.090000
  H      9.850000   13.910000   12.630000
  O     11.330000    8.960000    9.590000
  H     11.610000    8.020000    9.630000
  O      8.190000   14.670000   13.280000
  H      7.810000   14.840000   12.390000
  H      8.000000   13.780000   13.520000
  O     15.450000   12.710000   11.470000
  H     15.080000   12.730000   12.380000
  H     15.070000   11.940000   11.080000
  O     10.890000    9.510000    6.800000
  H     10.960000    9.250000    7.720000
  H     10.100000    9.110000    6.410000
  O      5.890000   11.920000   12.790000
  H      5.510000   12.790000   13.160000
  H      5.980000   12.000000   11.840000
  O      9.620000   15.230000    8.970000
  H      9.380000   14.400000    8.470000
  H     10.590000   15.350000    8.890000
  O     12.380000    9.580000   14.060000
  H     12.270000    8.990000   13.310000
  H     12.360000   10.540000   13.870000
  O     14.430000    7.370000    8.790000
  H     14.540000    7.730000    7.890000
  H     15.300000    7.050000    9.030000
  O      5.350000   14.370000   14.140000
  H      6.140000   14.890000   14.170000
  H      4.800000   15.050000   13.630000
  O      3.200000   11.570000   11.670000
  H      2.520000   10.890000   11.400000
  H      3.790000   11.090000   12.240000
  O     12.500000   11.740000    6.840000
  H     11.710000   11.200000    6.820000
  H     13.190000   11.240000    6.330000
  O      6.390000   11.830000   10.060000
  H      5.570000   11.850000    9.600000
  H      6.800000   12.710000   10.090000
  O     12.180000    6.400000    9.690000
  H     11.980000    6.320000   10.640000
  H     13.060000    6.770000    9.640000
  O      8.780000   12.630000   14.740000
  H      8.050000   12.520000   15.360000
  H      9.270000   11.810000   14.680000
  O     11.290000    7.060000   12.290000
  H     11.190000    6.360000   12.940000
  H     10.460000    7.470000   12.120000
  O     18.320000   12.440000   12.140000
  H     18.520000   11.790000   12.830000
  H     17.360000   12.550000   12.200000
  O     15.080000   14.290000    8.960000
  H     15.470000   13.730000    9.680000
  H     15.270000   15.210000    9.200000
  O      7.340000    9.500000   13.400000
  H      6.900000    8.950000   14.010000
  H      6.840000   10.340000   13.270000
  O     14.670000    8.030000   14.680000
  H     13.910000    8.570000   14.890000
  H     14.350000    7.160000   14.800000
  O     11.690000   16.000000   10.900000
  H     11.400000   15.150000   11.330000
  H     12.320000   15.710000   10.250000
  O      9.860000    9.750000   14.940000
  H      9.270000    9.350000   14.260000
  H     10.690000    9.600000   14.520000
  O      8.670000    8.390000    5.360000
  H      9.040000    7.860000    4.640000
  H      7.980000    7.810000    5.770000
  O      7.930000   10.700000    8.110000
  H      7.540000   11.050000    8.880000
  H      7.290000   10.680000    7.410000
  O      7.530000   14.780000   10.720000
  H      6.710000   15.360000   10.710000
  H      8.070000   15.050000    9.960000
  O     12.000000   12.240000   14.050000
  H     11.740000   12.560000   13.170000
  H     12.980000   12.320000   14.060000
  O     10.870000    5.970000    7.410000
  H     11.470000    6.500000    6.850000
  H     11.430000    6.030000    8.240000
  O      8.600000    7.900000   11.690000
  H      7.940000    8.520000   12.100000
  H      8.930000    8.140000   10.800000
  O     15.640000    9.740000   10.030000
  H     15.930000    9.080000   10.650000
  H     15.130000    9.300000    9.360000
  O      8.060000   17.690000    9.510000
  H      8.140000   17.680000   10.450000
  H      8.670000   16.930000    9.350000
  O     14.850000   12.700000   14.200000
  H     15.040000   12.100000   14.910000
  H     15.020000   13.510000   14.650000
  O     12.710000   15.520000    8.170000
  H     12.280000   15.610000    7.310000
  H     13.230000   14.760000    8.080000
  O      8.910000   12.880000    7.240000
  H      9.170000   12.980000    6.320000
  H      8.790000   11.950000    7.500000
  O      8.420000    7.570000    8.450000
  H      8.390000    8.550000    8.410000
  H      9.130000    7.280000    7.880000
  O     12.540000    7.660000    5.010000
  H     13.420000    7.650000    5.330000
  H     12.140000    8.310000    5.560000
  Q     10.510000    6.570000    2.670000
  Q     11.260000    6.780000    4.050000
  Q     10.570000    6.810000    3.500000
  Q      5.090000   15.960000    9.550000
  Q      6.140000   17.000000    9.620000
  Q      5.600000   16.460000    9.970000
  Q     16.320000   17.190000    9.890000
  Q     15.120000   17.800000    9.080000
  Q     15.670000   17.180000    9.360000
  Q      9.780000    8.520000   17.880000
  Q      9.150000    7.620000   18.970000
  Q      9.280000    7.900000   18.180000
  Q     11.340000   20.150000    6.510000
  Q     11.690000   19.070000    7.600000
  Q     11.180000   19.610000    7.120000
  Q      9.910000   16.830000   11.760000
  Q      9.530000   17.440000   13.050000
  Q      9.610000   17.440000   12.240000
  Q     11.330000   13.380000   15.270000
  Q     10.180000   13.850000   16.140000
  Q     10.980000   13.720000   15.980000
  Q     11.330000   17.150000   16.820000
  Q     10.300000   17.300000   17.830000
  Q     10.750000   17.590000   17.230000
  Q     10.120000   20.810000    8.360000
  Q     10.640000   20.790000    9.800000
  Q     10.240000   21.110000    9.160000
  Q     11.560000   11.810000    3.630000
  Q     12.110000   11.420000    2.320000
  Q     11.800000   11.240000    3.060000
  Q      8.650000   19.930000   12.500000
  Q      7.900000   20.790000   13.640000
  Q      8.350000   20.640000   12.910000
  Q      5.820000    3.110000   10.940000
  Q      5.610000    4.570000   10.580000
  Q      5.390000    3.840000   10.970000
  Q     14.340000   18.330000    5.090000
  Q     13.710000   19.140000    6.100000
  Q     13.760000   18.470000    5.650000
  Q      6.350000   19.720000   14.600000
  Q      7.490000   19.190000   15.450000
  Q      6.890000   19.730000   15.260000
  Q     17.470000   19.040000   10.730000
  Q     16.830000   19.120000   12.190000
  Q     16.850000   19.050000   11.330000
  Q     11.080000   10.690000   17.710000
  Q     10.180000   10.110000   16.540000
  Q     10.390000   10.270000   17.350000
  Q      7.520000    6.450000    9.390000
  Q      6.260000    6.890000   10.340000
  Q      6.810000    6.330000    9.920000
  Q     10.140000   10.090000    2.840000
  Q     10.040000    8.560000    2.930000
  Q      9.840000    9.320000    2.620000
  Q      5.500000    9.990000   16.190000
  Q      5.370000   11.290000   15.320000
  Q      5.100000   10.550000   15.670000
  Q     10.840000   16.700000   21.070000
  Q     11.570000   15.610000   20.310000
  Q     11.480000   16.220000   20.860000
  Q     14.600000   11.530000    4.240000
  Q     13.500000   10.580000    4.140000
  Q     14.160000   10.880000    4.490000
  Q     11.760000   12.440000   17.150000
  Q     13.000000   11.460000   17.320000
  Q     12.290000   11.870000   17.570000
  Q      6.030000    9.760000   18.730000
  Q      5.570000   10.230000   19.960000
  Q      6.140000    9.800000   19.520000
  Q      9.960000   13.580000    3.710000
  Q     11.040000   14.160000    4.480000
  Q     10.720000   13.660000    3.910000
  Q     10.860000    9.610000    1.050000
  Q     11.820000   10.470000    0.090000
  Q     11.210000    9.880000    0.310000
  Q      4.380000    9.710000   13.960000
  Q      3.060000    9.310000   13.270000
  Q      3.900000    9.340000   13.340000
  Q      6.140000   18.190000    6.100000
  Q      5.090000   17.710000    7.170000
  Q      5.730000   17.620000    6.620000
  Q      3.910000   13.880000   18.180000
  Q      4.880000   13.750000   19.450000
  Q      4.180000   13.560000   18.930000
  Q     12.940000   13.170000   19.180000
  Q     13.500000   14.290000   20.050000
  Q     13.140000   13.550000   19.930000
  Q     21.210000   17.050000   12.640000
  Q     19.750000   16.350000   12.220000
  Q     20.640000   16.490000   12.230000
  Q     16.870000   19.280000   14.440000
  Q     17.990000   18.170000   14.190000
  Q     17.300000   18.690000   13.990000
  Q     20.860000   10.010000   13.410000
  Q     21.810000   11.180000   13.670000
  Q     21.100000   10.730000   13.780000
  Q     14.750000   18.860000   11.400000
  Q     13.690000   18.110000   12.160000
  Q     14.090000   18.800000   11.930000
  Q     18.430000    6.290000   15.390000
  Q     19.720000    5.540000   15.860000
  Q     19.030000    5.670000   15.380000
  Q     10.400000   21.560000   13.600000
  Q     11.370000   21.060000   14.480000
  Q     10.800000   21.610000   14.290000
  Q     17.310000   14.300000   15.860000
  Q     16.280000   15.110000   16.610000
  Q     16.540000   14.570000   16.000000
  Q      8.920000   15.610000   19.360000
  Q      7.980000   16.830000   19.200000
  Q      8.670000   16.370000   19.020000
  Q     10.810000    2.910000    2.800000
  Q     11.030000    3.670000    4.070000
  Q     11.140000    3.500000    3.260000
  Q     19.950000    7.310000   12.720000
  Q     20.130000    8.380000   11.570000
  Q     19.930000    8.120000   12.360000
  Q      7.640000    2.830000    7.320000
  Q      8.550000    4.060000    6.920000
  Q      8.370000    3.290000    7.230000
  Q      2.980000   14.910000   16.260000
  Q      4.180000   14.280000   15.690000
  Q      3.630000   14.380000   16.280000
  Q     12.700000    2.150000    0.960000
  Q     12.490000    2.840000    2.360000
  Q     12.950000    2.440000    1.730000
  Q      9.280000    1.240000   11.210000
  Q      9.590000    1.700000   12.570000
  Q      9.800000    1.500000   11.800000
  Q      4.620000    3.190000    8.230000
  Q      3.540000    3.860000    7.280000
  Q      3.820000    3.470000    8.010000
  Q      8.740000   17.620000    5.480000
  Q      8.030000   16.640000    4.460000
  Q      8.680000   17.060000    4.840000
  Q     11.430000    6.360000    0.660000
  Q      9.890000    6.570000    0.290000
  Q     10.600000    6.400000    0.750000
  Q      8.660000   15.560000    1.120000
  Q      8.370000   13.980000    1.620000
  Q      8.840000   14.720000    1.380000
  Q      2.850000    5.250000    9.040000
  Q      2.460000    5.830000   10.430000
  Q      2.540000    5.850000    9.590000
  Q     13.820000   12.190000    0.830000
  Q     12.490000   12.370000    0.150000
  Q     13.000000   12.110000    0.750000
  Q      1.830000   11.830000   14.180000
  Q      2.140000   12.130000   12.790000
  Q      1.600000   12.020000   13.410000
  Q     14.810000    3.220000   14.870000
  Q     13.250000    2.930000   14.540000
  Q     14.020000    3.360000   14.500000
  Q     13.810000   16.200000   13.350000
  Q     12.570000   16.370000   12.470000
  Q     13.050000   16.460000   13.150000
  Q     16.700000   15.660000    5.090000
  Q     15.300000   15.040000    5.340000
  Q     15.930000   15.360000    4.860000
  Q     16.240000   12.160000    6.100000
  Q     16.810000   12.050000    7.540000
  Q     16.660000   11.820000    6.720000
  Q      9.050000   13.240000   19.800000
  Q      9.100000   14.070000   21.150000
  Q      9.020000   13.940000   20.320000
  Q     12.460000   18.370000    9.540000
  Q     12.900000   17.380000    8.640000
  Q     12.920000   18.120000    8.920000
  Q      1.710000   12.630000    6.170000
  Q      2.360000   11.270000    5.960000
  Q      1.740000   11.810000    6.010000
  Q      5.520000    1.510000    6.570000
  Q      6.300000    0.700000    7.540000
  Q      6.040000    1.430000    7.230000
  Q      5.840000   17.650000   19.900000
  Q      6.930000   17.450000   21.010000
  Q      6.640000   17.620000   20.250000
  Q      5.220000    5.480000   13.760000
  Q      4.780000    4.300000   12.760000
  Q      4.720000    4.860000   13.420000
  Q     16.870000    3.460000    4.400000
  Q     16.670000    4.910000    4.940000
  Q     16.760000    4.300000    4.340000
  Q      9.520000    1.730000    5.850000
  Q     10.420000    0.550000    5.410000
  Q      9.730000    1.040000    5.430000
  Q      6.110000   13.660000   21.370000
  Q      6.960000   14.370000   20.340000
  Q      6.230000   14.140000   20.730000
  Q      3.270000    7.640000   14.370000
  Q      3.260000    6.310000   15.130000
  Q      3.310000    7.150000   15.060000
  Q     13.770000    4.720000   11.130000
  Q     14.890000    3.890000   11.840000
  Q     14.550000    4.540000   11.430000
  Q      8.060000    2.980000    9.480000
  Q      7.660000    3.680000   10.780000
  Q      7.690000    3.010000   10.220000
  Q     15.660000   19.870000    7.700000
  Q     14.300000   20.430000    8.310000
  Q     14.930000   20.360000    7.750000
  Q      1.700000   15.860000    9.940000
  Q      1.020000   17.230000    9.670000
  Q      1.670000   16.650000    9.690000
  Q     13.010000    0.820000    9.280000
  Q     13.630000    0.440000   10.620000
  Q     13.510000    0.370000    9.770000
  Q     16.050000    5.140000   10.120000
  Q     17.510000    5.510000    9.870000
  Q     16.700000    5.510000    9.720000
  Q     19.900000    8.630000    9.150000
  Q     21.180000    8.030000    9.490000
  Q     20.380000    8.120000    9.590000
  Q     13.730000    7.750000    1.230000
  Q     12.540000    8.690000    0.550000
  Q     13.310000    8.280000    0.650000
  Q      2.580000   14.610000    5.940000
  Q      1.130000   14.460000    6.530000
  Q      1.990000   14.380000    6.510000
  Q     18.310000    9.300000   13.320000
  Q     16.850000    9.370000   13.500000
  Q     17.630000    9.540000   13.680000
  Q     17.140000   12.400000    4.280000
  Q     16.210000   13.550000    4.090000
  Q     16.450000   12.760000    3.970000
  Q     15.920000   17.310000   17.040000
  Q     14.430000   17.320000   16.440000
  Q     15.220000   17.590000   16.560000
  Q     11.990000   15.150000    2.470000
  Q     12.440000   15.620000    1.140000
  Q     12.370000   15.660000    1.950000
  Q      7.060000    8.460000   17.590000
  Q      5.630000    7.990000   17.480000
  Q      6.280000    8.500000   17.320000
  Q      6.140000   14.300000    6.180000
  Q      7.140000   13.410000    7.070000
  Q      6.380000   13.790000    6.820000
  Q     10.860000    1.170000    8.700000
  Q     10.800000    2.370000    7.850000
  Q     11.060000    1.960000    8.500000
  Q     14.360000    5.640000   17.450000
  Q     15.030000    4.300000   17.240000
  Q     14.880000    5.030000   17.640000
  Q      9.670000    5.550000   14.900000
  Q     10.440000    4.260000   14.500000
  Q     10.290000    5.120000   14.540000
  Q     15.560000   19.590000   15.800000
  Q     14.790000   20.690000   15.070000
  Q     15.460000   20.370000   15.500000
  Q     18.680000   16.570000    7.150000
  Q     17.290000   16.040000    7.700000
  Q     17.800000   16.500000    7.190000
  Q      1.530000    9.000000   10.100000
  Q      1.150000    9.110000   11.580000
  Q      1.380000    9.390000   10.810000
  Q      7.910000   11.270000   19.610000
  Q      8.950000   11.090000   18.550000
  Q      8.410000   11.540000   19.030000
  Q      4.480000   19.400000   13.260000
  Q      5.330000   20.050000   12.210000
  Q      5.140000   19.820000   12.990000
  Q     13.600000   20.380000   13.420000
  Q     13.010000   21.820000   13.710000
  Q     13.340000   21.040000   13.890000
  Q     12.440000   16.180000   15.270000
  Q     12.200000   15.440000   16.460000
  Q     12.560000   16.030000   16.070000
  Q      8.300000   16.620000   15.160000
  Q      9.380000   17.550000   15.750000
  Q      8.770000   17.310000   15.220000
  Q     10.690000   18.870000   11.420000
  Q     12.170000   19.360000   11.440000
  Q     11.380000   19.310000   11.150000
  Q      1.510000    7.340000   12.990000
  Q      0.750000    8.290000   14.000000
  Q      1.220000    8.090000   13.310000
  Q     17.000000    7.170000   16.980000
  Q     16.900000    8.150000   15.890000
  Q     17.310000    7.690000   16.420000
  Q     13.730000    6.820000    3.140000
  Q     14.800000    5.920000    2.350000
  Q     14.380000    6.660000    2.630000
  Q      7.090000   14.390000   16.800000
  Q      7.860000   15.700000   17.290000
  Q      7.460000   15.160000   16.730000
  Q      2.310000   11.860000   16.710000
  Q      3.360000   11.020000   15.850000
  Q      2.580000   11.280000   16.140000
  Q     18.420000   13.940000   13.870000
  Q     19.720000   13.800000   14.610000
  Q     18.900000   14.000000   14.530000
  Q      5.660000   12.520000   17.210000
  Q      7.060000   12.170000   17.710000
  Q      6.470000   12.440000   17.120000
  Q      9.240000   19.160000    6.790000
  Q      8.150000   18.520000    7.610000
  Q      8.490000   18.820000    6.900000
  Q     17.300000   15.620000   12.710000
  Q     18.250000   14.580000   11.990000
  Q     17.990000   15.330000   12.310000
  Q     16.190000   15.640000   14.380000
  Q     16.000000   17.090000   14.030000
  Q     15.900000   16.260000   13.920000
  Q      1.580000   11.920000    8.740000
  Q      0.590000   11.270000    9.720000
  Q      0.840000   11.790000    9.110000
  Q     18.050000    3.940000   14.800000
  Q     18.490000    2.570000   14.250000
  Q     17.950000    3.140000   14.530000
  Q     15.690000   16.510000   19.020000
  Q     17.070000   15.850000   18.620000
  Q     16.260000   16.100000   18.510000
  Q      9.190000   10.800000   -0.170000
  Q      8.700000    9.910000    0.960000
  Q      8.620000   10.420000    0.310000
  Q      3.810000   13.050000    8.820000
  Q      3.470000   11.980000    9.980000
  Q      3.600000   12.280000    9.180000
  Q      4.070000   10.990000    7.390000
  Q      4.240000    9.730000    6.430000
  Q      4.190000   10.550000    6.640000
  Q      3.330000    9.750000   18.230000
  Q      3.820000   11.300000   18.640000
  Q      3.600000   10.460000   18.730000
  Q      7.060000   12.560000    2.520000
  Q      7.500000   11.960000    1.190000
  Q      7.050000   12.480000    1.660000
  Q     10.340000    6.110000   17.760000
  Q     10.970000    4.810000   17.260000
  Q     10.700000    5.360000   17.820000
  Q     11.330000    2.180000   16.010000
  Q     11.100000    1.560000   14.700000
  Q     11.290000    2.210000   15.200000
  Q     16.430000    2.480000   12.870000
  Q     16.150000    1.410000   11.710000
  Q     16.180000    2.190000   12.090000
  Q      6.370000    3.300000    2.740000
  Q      6.180000    4.720000    3.230000
  Q      6.400000    3.950000    3.320000
  Q     22.200000   13.430000   13.700000
  Q     21.450000   14.630000   13.220000
  Q     21.670000   14.060000   13.780000
  Q     11.430000    8.420000   20.230000
  Q     11.920000    6.990000   19.810000
  Q     11.790000    7.830000   19.700000
  Q      7.280000    3.590000   16.070000
  Q      8.600000    3.020000   16.940000
  Q      8.130000    3.500000   16.360000
  Q      3.210000    5.440000   12.550000
  Q      1.770000    5.070000   12.620000
  Q      2.400000    5.600000   12.450000
  Q     18.560000    3.350000    6.860000
  Q     17.250000    3.660000    7.560000
  Q     17.840000    3.160000    7.270000
  Q     20.340000    9.930000    7.210000
  Q     19.350000   10.770000    8.120000
  Q     19.730000   10.060000    7.790000
  Q      8.470000    3.510000   12.900000
  Q      8.220000    3.010000   14.380000
  Q      8.320000    2.900000   13.520000
  Q     17.270000   10.780000    9.590000
  Q     18.080000   11.940000   10.030000
  Q     17.560000   11.530000    9.510000
  Q      9.380000    5.570000    4.380000
  Q      8.370000    4.390000    4.450000
  Q      8.880000    4.990000    4.780000
  Q     17.940000    8.570000    2.650000
  Q     18.740000    7.340000    2.900000
  Q     18.620000    8.160000    2.880000
  Q     15.720000    9.410000    1.150000
  Q     15.720000    8.470000    2.520000
  Q     16.040000    8.990000    1.870000
  Q     12.160000    5.940000   15.220000
  Q     13.320000    5.050000   14.930000
  Q     12.940000    5.700000   15.300000
  Q     18.810000    8.120000    5.070000
  Q     18.890000    8.610000    6.590000
  Q     18.700000    8.070000    5.920000
  Q     16.980000    5.900000    7.760000
  Q     17.910000    6.440000    6.700000
  Q     17.310000    5.930000    7.000000
  Q      7.420000    9.940000    5.350000
  Q      6.120000   10.850000    5.390000
  Q      6.950000   10.660000    5.450000
  Q     12.410000   21.150000    4.770000
  Q     12.510000   22.150000    5.930000
  Q     12.160000   21.560000    5.470000
  Q      8.680000    7.110000   16.290000
  Q      8.310000    5.570000   16.330000
  Q      8.420000    6.340000   15.990000
  Q     14.550000    0.370000    6.940000
  Q     14.900000    1.440000    5.930000
  Q     14.390000    0.990000    6.410000
  Q     10.360000   16.320000    5.520000
  Q     11.800000   16.770000    5.570000
  Q     11.190000   16.230000    5.710000
  Q     15.060000    9.310000    5.540000
  Q     16.090000    8.150000    5.660000
  Q     15.330000    8.520000    5.700000
  Q      6.290000   16.140000    5.650000
  Q      5.810000   15.900000    4.280000
  Q      6.300000   15.770000    4.920000
  Q      2.540000   17.810000   16.570000
  Q      2.900000   17.670000   15.010000
  Q      2.570000   17.460000   15.770000
  Q      3.070000   17.750000    8.910000
  Q      2.950000   18.510000    7.560000
  Q      3.330000   18.220000    8.250000
  Q     15.100000    8.690000   18.830000
  Q     13.660000    8.610000   18.360000
  Q     14.500000    8.680000   18.260000
  Q      9.500000    5.090000   11.980000
  Q      8.210000    5.860000   11.620000
  Q      8.670000    5.180000   11.860000
  Q     12.600000    2.980000    6.290000
  Q     11.630000    4.090000    6.780000
  Q     11.900000    3.460000    6.250000
  Q     18.290000   11.050000    5.680000
  Q     19.720000   10.710000    5.230000
  Q     18.930000   10.970000    5.120000
  Q     19.350000   13.060000    3.360000
  Q     19.470000   13.140000    4.840000
  Q     19.520000   13.450000    4.080000
  Q      3.860000   16.670000    5.350000
  Q      2.930000   16.720000    4.260000
  Q      3.360000   16.300000    4.840000
  Q      7.060000    1.230000   13.400000
  Q      6.240000   -0.030000   13.340000
  Q      6.370000    0.770000   13.480000
  Q      4.240000    8.020000    4.740000
  Q      5.050000    7.200000    5.850000
  Q      4.480000    7.770000    5.520000
  Q      4.140000    7.560000   10.560000
  Q      4.870000    8.330000   11.580000
  Q      4.810000    7.870000   10.900000
  Q      7.320000    5.820000    5.740000
  Q      7.070000    6.290000    7.220000
  Q      6.910000    6.220000    6.360000
  Q      2.800000   15.490000   12.270000
  Q      4.020000   16.160000   11.580000
  Q      3.500000   15.970000   12.220000
  Q     20.070000   17.270000   14.470000
  Q     19.060000   16.190000   14.860000
  Q     19.370000   16.970000   14.820000
  Q      7.050000   22.190000   17.530000
  Q      6.820000   21.010000   16.780000
  Q      6.820000   21.420000   17.460000
  Q     18.550000   10.180000   15.640000
  Q     18.320000    9.280000   16.690000
  Q     18.630000    9.950000   16.400000
  Q      9.200000   18.340000    3.540000
  Q      9.900000   18.860000    2.340000
  Q      9.270000   18.800000    2.850000
  Q      5.360000    7.010000   15.250000
  Q      6.950000    6.760000   14.880000
  Q      6.110000    6.950000   14.710000
  Q     14.700000   10.170000   16.730000
  Q     15.200000   11.480000   16.900000
  Q     14.710000   10.960000   16.540000
  Q     17.460000   11.920000   17.340000
  Q     16.540000   13.150000   17.140000
  Q     16.840000   12.490000   17.540000
  Q     14.890000    7.970000   12.910000
  Q     15.300000    6.960000   11.780000
  Q     15.130000    7.720000   12.090000
  Q     13.950000   13.170000    6.150000
  Q     14.820000   14.020000    7.180000
  Q     14.550000   13.720000    6.420000
  Q     11.700000   19.200000   17.790000
  Q     12.820000   20.390000   17.590000
  Q     12.230000   19.890000   18.000000
  Q     16.130000   12.190000    0.770000
  Q     15.650000   12.610000    2.140000
  Q     15.580000   12.520000    1.320000
  Q      4.970000   14.600000    7.870000
  Q      3.380000   14.740000    7.900000
  Q      4.200000   14.760000    8.210000
  Q      7.770000   12.610000    5.000000
  Q      7.610000   14.080000    4.770000
  Q      7.950000   13.330000    4.640000
  Q      4.370000   20.520000    9.880000
  Q      5.070000   19.450000    9.060000
  Q      4.990000   19.970000    9.710000
  Q      0.710000   13.730000   10.250000
  Q     -0.070000   14.770000   10.920000
  Q      0.600000   14.370000   10.760000
  Q     19.760000    6.260000    9.910000
  Q     19.750000    5.270000   11.080000
  Q     19.570000    5.550000   10.290000
  Q      2.970000   17.810000   12.780000
  Q      2.600000   19.390000   13.040000
  Q      2.880000   18.580000   13.230000
  Q     12.290000    1.730000   12.130000
  Q     13.560000    2.210000   12.660000
  Q     13.010000    1.630000   12.510000
  Q     11.780000    4.070000   10.240000
  Q     10.970000    3.270000   11.260000
  Q     11.460000    3.900000   11.000000
  Q      7.780000   21.180000    8.080000
  Q      6.550000   20.680000    8.920000
  Q      6.960000   20.980000    8.220000
  Q     13.340000   17.400000   19.900000
  Q     14.250000   16.520000   20.780000
  Q     14.060000   17.050000   20.150000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.243631   18.462624   19.464179
   1 H     1.0000    0     1.008   23.791652   17.782323   21.353905
   2 H     1.0000    0     1.008   25.001077   18.783878   18.387035
   3 C     6.0000    0    12.011   22.072001   21.108241   19.577563
   4 H     1.0000    0     1.008   23.338118   22.620022   20.541323
   5 H     1.0000    0     1.008   21.769645   21.505083   17.574453
   6 C     6.0000    0    12.011   19.407487   21.259419   21.051549
   7 H     1.0000    0     1.008   19.690946   20.484631   22.903481
   8 H     1.0000    0     1.008   18.179165   20.068892   20.087789
   9 C     6.0000    0    12.011   18.462624   24.056214   20.994857
  10 H     1.0000    0     1.008   16.421720   23.923933   21.372803
  11 H     1.0000    0     1.008   18.594905   24.925488   19.180720
  12 O     8.0000    0    15.999   20.031097   25.567995   22.846789
  13 H     1.0000    0     1.008   18.613802   26.286091   23.867241
  14 O     8.0000    0    15.999   21.410597   16.931946   18.122474
  15 H     1.0000    0     1.008   21.939720   15.155604   18.198063
  16 O     8.0000    0    15.999   15.476857   27.722282   25.095563
  17 H     1.0000    0     1.008   14.758761   28.043536   23.413707
  18 H     1.0000    0     1.008   15.117809   26.040426   25.549097
  19 O     8.0000    0    15.999   29.196269   24.018419   21.675159
  20 H     1.0000    0     1.008   28.497070   24.056214   23.394810
  21 H     1.0000    0     1.008   28.478173   22.563330   20.938166
  22 O     8.0000    0    15.999   20.579118   17.971296   12.850138
  23 H     1.0000    0     1.008   20.711398   17.479967   14.588686
  24 H     1.0000    0     1.008   19.086234   17.215405   12.113145
  25 O     8.0000    0    15.999   11.130487   22.525536   24.169597
  26 H     1.0000    0     1.008   10.412391   24.169597   24.868796
  27 H     1.0000    0     1.008   11.300562   22.676714   22.374357
  28 O     8.0000    0    15.999   18.179165   28.780529   16.950843
  29 H     1.0000    0     1.008   17.725631   27.212056   16.005980
  30 H     1.0000    0     1.008   20.012200   29.007296   16.799665
  31 O     8.0000    0    15.999   23.394810   18.103576   26.569549
  32 H     1.0000    0     1.008   23.186940   16.988638   25.152255
  33 H     1.0000    0     1.008   23.357015   19.917713   26.210501
  34 O     8.0000    0    15.999   27.268748   13.927282   16.610693
  35 H     1.0000    0     1.008   27.476618   14.607583   14.909939
  36 H     1.0000    0     1.008   28.912810   13.322569   17.064227
  37 O     8.0000    0    15.999   10.110035   27.155365   26.720728
  38 H     1.0000    0     1.008   11.602918   28.138022   26.777419
  39 H     1.0000    0     1.008    9.070685   28.440378   25.756967
  40 O     8.0000    0    15.999    6.047124   21.864131   22.053104
  41 H     1.0000    0     1.008    4.762110   20.579118   21.542878
  42 H     1.0000    0     1.008    7.162062   20.957063   23.130248
  43 O     8.0000    0    15.999   23.621577   22.185385   12.925727
  44 H     1.0000    0     1.008   22.128693   21.164933   12.887932
  45 H     1.0000    0     1.008   24.925488   21.240522   11.961966
  46 O     8.0000    0    15.999   12.075350   22.355460   19.010645
  47 H     1.0000    0     1.008   10.525775   22.393255   18.141371
  48 H     1.0000    0     1.008   12.850138   24.018419   19.067337
  49 O     8.0000    0    15.999   23.016864   12.094247   18.311446
  50 H     1.0000    0     1.008   22.638919   11.943069   20.106686
  51 H     1.0000    0     1.008   24.679823   12.793446   18.216960
  52 O     8.0000    0    15.999   16.591795   23.867241   27.854563
  53 H     1.0000    0     1.008   15.212295   23.659371   29.026193
  54 H     1.0000    0     1.008   17.517761   22.317666   27.741180
  55 O     8.0000    0    15.999   21.335008   13.341467   23.224734
  56 H     1.0000    0     1.008   21.146035   12.018658   24.453056
  57 H     1.0000    0     1.008   19.766535   14.116254   22.903481
  58 O     8.0000    0    15.999   34.619783   23.508193   22.941275
  59 H     1.0000    0     1.008   34.997728   22.279871   24.245186
  60 H     1.0000    0     1.008   32.805646   23.716063   23.054659
  61 O     8.0000    0    15.999   28.497070   27.004186   16.931946
  62 H     1.0000    0     1.008   29.234063   25.945940   18.292549
  63 H     1.0000    0     1.008   28.856118   28.742734   17.385480
  64 O     8.0000    0    15.999   13.870590   17.952398   25.322330
  65 H     1.0000    0     1.008   13.039110   16.913049   26.475063
  66 H     1.0000    0     1.008   12.925727   19.539768   25.076666
  67 O     8.0000    0    15.999   27.722282   15.174501   27.741180
  68 H     1.0000    0     1.008   26.286091   16.194953   28.138022
  69 H     1.0000    0     1.008   27.117570   13.530439   27.967947
  70 O     8.0000    0    15.999   22.090899   30.235618   20.598015
  71 H     1.0000    0     1.008   21.542878   28.629351   21.410597
  72 H     1.0000    0     1.008   23.281426   29.687598   19.369693
  73 O     8.0000    0    15.999   18.632700   18.424830   28.232508
  74 H     1.0000    0     1.008   17.517761   17.668939   26.947495
  75 H     1.0000    0     1.008   20.201172   18.141371   27.438823
  76 O     8.0000    0    15.999   16.383926   15.854802   10.128932
  77 H     1.0000    0     1.008   17.083124   14.853247    8.768329
  78 H     1.0000    0     1.008   15.080015   14.758761   10.903720
  79 O     8.0000    0    15.999   14.985528   20.220070   15.325679
  80 H     1.0000    0     1.008   14.248535   20.881474   16.780768
  81 H     1.0000    0     1.008   13.776104   20.182275   14.002871
  82 O     8.0000    0    15.999   14.229638   27.930152   20.257864
  83 H     1.0000    0     1.008   12.680062   29.026193   20.238967
  84 H     1.0000    0     1.008   15.250090   28.440378   18.821672
  85 O     8.0000    0    15.999   22.676714   23.130248   26.550652
  86 H     1.0000    0     1.008   22.185385   23.734960   24.887693
  87 H     1.0000    0     1.008   24.528645   23.281426   26.569549
  88 O     8.0000    0    15.999   20.541323   11.281665   14.002871
  89 H     1.0000    0     1.008   21.675159   12.283220   12.944624
  90 H     1.0000    0     1.008   21.599570   11.395049   15.571343
  91 O     8.0000    0    15.999   16.251645   14.928836   22.090899
  92 H     1.0000    0     1.008   15.004426   16.100467   22.865686
  93 H     1.0000    0     1.008   16.875254   15.382371   20.409042
  94 O     8.0000    0    15.999   29.555317   18.405933   18.953953
  95 H     1.0000    0     1.008   30.103337   17.158713   20.125583
  96 H     1.0000    0     1.008   28.591556   17.574453   17.687837
  97 O     8.0000    0    15.999   15.231193   33.429255   17.971296
  98 H     1.0000    0     1.008   15.382371   33.410358   19.747638
  99 H     1.0000    0     1.008   16.383926   31.993063   17.668939
 100 O     8.0000    0    15.999   28.062433   23.999522   26.834111
 101 H     1.0000    0     1.008   28.421481   22.865686   28.175817
 102 H     1.0000    0     1.008   28.383687   25.530200   27.684488
 103 O     8.0000    0    15.999   24.018419   29.328550   15.439063
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 105 H     1.0000    0     1.008   25.001077   27.892358   15.268987
 106 O     8.0000    0    15.999   16.837460   24.339673   13.681617
 107 H     1.0000    0     1.008   17.328789   24.528645   11.943069
 108 H     1.0000    0     1.008   16.610693   22.582227   14.172946
 109 O     8.0000    0    15.999   15.911494   14.305227   15.968186
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 111 H     1.0000    0     1.008   17.253200   13.757206   14.891042
 112 O     8.0000    0    15.999   23.697166   14.475302    9.467528
 113 H     1.0000    0     1.008   25.360125   14.456405   10.072240
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 236 Q     0.6645    0     0.000    7.899055   26.985289   29.649803
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 242 Q     0.6645    0     0.000   18.122474    3.212534   23.753858
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 253 Q     0.6645    0     0.000   16.365028   29.404139    2.116493
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 262 Q     0.6645    0     0.000    3.458199   22.355460   26.796317
 263 Q     0.6645    0     0.000    4.044014   22.922378   24.169597
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 265 Q     0.6645    0     0.000   27.986844    6.084918   28.100228
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 328 Q     0.6645    0     0.000   25.945940   14.645378    2.324363
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 506 Q     0.6645    0     0.000   28.156919    2.721206   11.206076
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 509 Q     0.6645    0     0.000   22.298768   31.690707   10.525775
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 511 Q     0.6645    0     0.000   28.459276   17.593350   10.469083
 512 Q     0.6645    0     0.000   30.405693   15.401268   10.695850
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 514 Q     0.6645    0     0.000   11.886377   30.500180   10.676953
 515 Q     0.6645    0     0.000   10.979309   30.046646    8.088028
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 517 Q     0.6645    0     0.000    4.799904   33.656022   31.312762
 518 Q     0.6645    0     0.000    5.480206   33.391461   28.364789
 519 Q    -1.3290    0     0.000    4.856596   32.994618   29.800981
 520 Q     0.6645    0     0.000    5.801459   33.542639   16.837460
 521 Q     0.6645    0     0.000    5.574692   34.978831   14.286330
 522 Q    -1.3290    0     0.000    6.292788   34.430810   15.590241
 523 Q     0.6645    0     0.000   28.534865   16.421720   35.583543
 524 Q     0.6645    0     0.000   25.813659   16.270542   34.695372
 525 Q    -1.3290    0     0.000   27.401029   16.402823   34.506399
 526 Q     0.6645    0     0.000   17.952398    9.618706   22.638919
 527 Q     0.6645    0     0.000   15.514652   11.073795   21.958618
 528 Q    -1.3290    0     0.000   16.383926    9.788781   22.412152
 529 Q     0.6645    0     0.000   23.810549    5.631384   11.886377
 530 Q     0.6645    0     0.000   21.977515    7.728980   12.812343
 531 Q    -1.3290    0     0.000   22.487741    6.538452   11.810788
 532 Q     0.6645    0     0.000   34.563091   20.881474   10.733644
 533 Q     0.6645    0     0.000   37.265399   20.238967    9.883268
 534 Q    -1.3290    0     0.000   35.772516   20.730296    9.675398
 535 Q     0.6645    0     0.000   36.566201   24.679823    6.349480
 536 Q     0.6645    0     0.000   36.792968   24.831001    9.146274
 537 Q    -1.3290    0     0.000   36.887454   25.416817    7.710083
 538 Q     0.6645    0     0.000    7.294343   31.501735   10.110035
 539 Q     0.6645    0     0.000    5.536898   31.596221    8.050233
 540 Q    -1.3290    0     0.000    6.349480   30.802536    9.146274
 541 Q     0.6645    0     0.000   13.341467    2.324363   25.322330
 542 Q     0.6645    0     0.000   11.791891   -0.056692   25.208947
 543 Q    -1.3290    0     0.000   12.037555    1.455089   25.473508
 544 Q     0.6645    0     0.000    8.012439   15.155604    8.957302
 545 Q     0.6645    0     0.000    9.543117   13.606028   11.054898
 546 Q    -1.3290    0     0.000    8.465973   14.683172   10.431288
 547 Q     0.6645    0     0.000    7.823466   14.286330   19.955508
 548 Q     0.6645    0     0.000    9.202966   15.741419   21.883029
 549 Q    -1.3290    0     0.000    9.089583   14.872145   20.598015
 550 Q     0.6645    0     0.000   13.832795   10.998206   10.847028
 551 Q     0.6645    0     0.000   13.360364   11.886377   13.643823
 552 Q    -1.3290    0     0.000   13.058008   11.754097   12.018658
 553 Q     0.6645    0     0.000    5.291233   29.271858   23.186940
 554 Q     0.6645    0     0.000    7.596699   30.537974   21.883029
 555 Q    -1.3290    0     0.000    6.614041   30.178926   23.092453
 556 Q     0.6645    0     0.000   37.926804   32.635570   27.344337
 557 Q     0.6645    0     0.000   36.018180   30.594666   28.081330
 558 Q    -1.3290    0     0.000   36.603995   32.068652   28.005741
 559 Q     0.6645    0     0.000   13.322569   41.933023   33.126899
 560 Q     0.6645    0     0.000   12.887932   39.703146   31.709605
 561 Q    -1.3290    0     0.000   12.887932   40.477934   32.994618
 562 Q     0.6645    0     0.000   35.054420   19.237412   29.555317
 563 Q     0.6645    0     0.000   34.619783   17.536659   31.539529
 564 Q    -1.3290    0     0.000   35.205598   18.802775   30.991509
 565 Q     0.6645    0     0.000   17.385480   34.657577    6.689631
 566 Q     0.6645    0     0.000   18.708289   35.640235    4.421959
 567 Q    -1.3290    0     0.000   17.517761   35.526851    5.385719
 568 Q     0.6645    0     0.000   10.128932   13.246980   28.818324
 569 Q     0.6645    0     0.000   13.133597   12.774549   28.119125
 570 Q    -1.3290    0     0.000   11.546227   13.133597   27.797871
 571 Q     0.6645    0     0.000   27.778974   19.218515   31.615118
 572 Q     0.6645    0     0.000   28.723837   21.694056   31.936372
 573 Q    -1.3290    0     0.000   27.797871   20.711398   31.256070
 574 Q     0.6645    0     0.000   32.994618   22.525536   32.767851
 575 Q     0.6645    0     0.000   31.256070   24.849899   32.389906
 576 Q    -1.3290    0     0.000   31.822988   23.602679   33.145796
 577 Q     0.6645    0     0.000   28.138022   15.061117   24.396364
 578 Q     0.6645    0     0.000   28.912810   13.152494   22.260974
 579 Q    -1.3290    0     0.000   28.591556   14.588686   22.846789
 580 Q     0.6645    0     0.000   26.361680   24.887693   11.621816
 581 Q     0.6645    0     0.000   28.005741   26.493960   13.568234
 582 Q    -1.3290    0     0.000   27.495515   25.927043   12.132042
 583 Q     0.6645    0     0.000   22.109796   36.282742   33.618228
 584 Q     0.6645    0     0.000   24.226289   38.531516   33.240283
 585 Q    -1.3290    0     0.000   23.111351   37.586653   34.015070
 586 Q     0.6645    0     0.000   30.481283   23.035762    1.455089
 587 Q     0.6645    0     0.000   29.574214   23.829447    4.044014
 588 Q    -1.3290    0     0.000   29.441933   23.659371    2.494438
 589 Q     0.6645    0     0.000    9.391939   27.590002   14.872145
 590 Q     0.6645    0     0.000    6.387274   27.854563   14.928836
 591 Q    -1.3290    0     0.000    7.936850   27.892358   15.514652
 592 Q     0.6645    0     0.000   14.683172   23.829447    9.448631
 593 Q     0.6645    0     0.000   14.380816   26.607344    9.013994
 594 Q    -1.3290    0     0.000   15.023323   25.190049    8.768329
 595 Q     0.6645    0     0.000    8.258103   38.777180   18.670494
 596 Q     0.6645    0     0.000    9.580911   36.755173   17.120919
 597 Q    -1.3290    0     0.000    9.429733   37.737831   18.349241
 598 Q     0.6645    0     0.000    1.341706   25.945940   19.369693
 599 Q     0.6645    0     0.000   -0.132281   27.911255   20.635809
 600 Q    -1.3290    0     0.000    1.133836   27.155365   20.333453
 601 Q     0.6645    0     0.000   37.340988   11.829686   18.727186
 602 Q     0.6645    0     0.000   37.322091    9.958857   20.938166
 603 Q    -1.3290    0     0.000   36.981940   10.487980   19.445282
 604 Q     0.6645    0     0.000    5.612487   33.656022   24.150700
 605 Q     0.6645    0     0.000    4.913288   36.641790   24.642029
 606 Q    -1.3290    0     0.000    5.442411   35.111112   25.001077
 607 Q     0.6645    0     0.000   23.224734    3.269226   22.922378
 608 Q     0.6645    0     0.000   25.624686    4.176295   23.923933
 609 Q    -1.3290    0     0.000   24.585337    3.080254   23.640474
 610 Q     0.6645    0     0.000   22.260974    7.691185   19.350796
 611 Q     0.6645    0     0.000   20.730296    6.179404   21.278316
 612 Q    -1.3290    0     0.000   21.656261    7.369932   20.786987
 613 Q     0.6645    0     0.000   14.702069   40.024400   15.268987
 614 Q     0.6645    0     0.000   12.377706   39.079536   16.856357
 615 Q    -1.3290    0     0.000   13.152494   39.646454   15.533549
 616 Q     0.6645    0     0.000   25.208947   32.881235   37.605550
 617 Q     0.6645    0     0.000   26.928597   31.218276   39.268509
 618 Q    -1.3290    0     0.000   26.569549   32.219831   38.077982

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.101680534456     0.00000000     0.00000000
 H      1   2   0     1.103947462518   107.29178175     0.00000000
 C      1   2   3     1.532318504750   111.68615909   248.14903108
 H      4   1   2     1.161464592659   114.39943897    55.60813005
 H      4   1   2     1.092382716817   101.35620459   176.58186975
 C      4   1   2     1.613350550872   114.69905229   294.26911983
 H      7   4   1     1.072846680565   107.48663812    55.12093634
 H      7   4   1     1.038989894080   106.22277396   300.04961209
 C      7   4   1     1.562465999630   108.50327677   180.18614898
 H     10   7   4     1.100590750461   104.49441197   160.02284909
 H     10   7   4     1.066817697641   113.87304977    46.26832757
 O     10   7   4     1.513043290855   108.23101738   285.41054235
 H     13  10   7     0.999249718539    98.01083265   234.48101797
 O      1   2   3     1.449517160988   115.98654770   127.89200376
 H     15   1   2     0.981631295345   108.92131159   311.82712413
 O     14  13  10     1.937962847941   166.72968007   322.74719952
 H     17  14  13     0.982547708765    95.46965595   351.86362001
 H     17  14  13     0.941169485268    83.54670042    99.87251136
 O      5   4   1     3.243084951092   142.16776640    27.08540093
 H     20   5   4     0.982547708765    79.39923802   234.65489400
 H     20   5   4     0.943080060228    49.61149742   354.01698772
 O     15   1   2     2.877533666180   118.06252797   191.72199022
 H     23  15   1     0.958592718520     6.50944959   181.54234672
 H     23  15   1     0.967574286554   115.88957822   194.26007479
 O     19  17  14     2.905959394073   133.45525267   239.69405909
 H     26  19  17     1.018920997919    68.47273708   304.98284974
 H     26  19  17     0.957601169590    97.32513737    52.46554011
 O     12  10   7     2.366938951473   144.50324807   187.68916614
 H     29  12  10     0.998248466064    63.60489915   212.56047292
 H     29  12  10     0.980663041008    93.10677103   104.68166729
 O      2   1   3     2.773193105429   149.70287507   130.30568062
 H     32   2   1     0.960572745814    36.28819247   121.90571452
 H     32   2   1     0.978825827203    82.44272342   320.97353191
 O      3   1   2     2.988059571026   111.61087245    76.26987658
 H     35   3   1     0.975551126287    91.03786537   131.95808507
 H     35   3   1     0.957548954362   124.99206672   240.64908839
 O     27  26  19     1.866118967269   161.01524924   330.97305048
 H     38  27  26     0.946255779375   114.22658687    42.51991876
 H     38  27  26     1.012422836566   110.53084795   149.14439945
 O     28  26  19     2.818190909076    87.38557416   212.58092313
 H     41  28  26     0.998849337988   142.34818164   252.50744928
 H     41  28  26     0.950473566176    55.14847140   317.54660296
 O      6   4   1     2.672377218882   149.93129176   298.15007459
 H     44   6   4     0.957131129992    68.93373967   137.33151517
 H     44   6   4     0.993076029315   131.27813133    43.93392169
 O     28  26  19     1.834502657398   167.38291629    94.33062733
 H     47  28  26     0.940425435641   106.12672750   129.69684353
 H     47  28  26     0.971287804927    88.87769848   241.61120029
 O     16  15   1     1.718400418994   177.18489713   321.07725203
 H     50  16  15     0.974114982946    92.48576981   109.64995400
 H     50  16  15     0.955928867647    86.48191644     3.99133802
 O     19  17  14     1.849134932881   132.15874983    65.24122177
 H     53  19  17     0.964053940400   100.12872138   114.85492775
 H     53  19  17     0.957131129992   135.02366216   245.65177573
 O     51  50  16     1.935510268637   150.83018633     1.42263072
 H     56  51  50     0.960468635615   109.59661615   167.54932210
 H     56  51  50     0.941222609163   109.08309604    46.62398154
 O     20   5   4     2.959510094593   161.44821904   321.53172986
 H     59  20   5     0.968813707583   115.00138965   321.18459068
 H     59  20   5     0.968142551487    16.67768245   271.43871595
 O     20   5   4     2.988879388667    81.19474082    94.24376750
 H     62  20   5     0.992018144995    16.94473798   215.37803680
 H     62  20   5     0.969587541174   105.63234669   121.05085655
 O     26  19  17     2.886347172466    96.82252344   157.02924285
 H     65  26  19     0.931772504424   113.33044657   123.95061371
 H     65  26  19     0.986154146166     4.62869577    71.41609634
 O     32   2   1     2.833901903736    97.06636211   194.90330971
 H     68  32   2     0.955667306127    25.36414519   177.51308263
 H     68  32   2     0.934719209175   105.10109652   266.13472462
 O     31  29  12     2.381722066069   114.92165469   286.11011365
 H     71  31  29     0.995740930162    89.82605243    61.94816717
 H     71  31  29     0.950526170076    69.25204706   166.12133789
 O     55  53  19     2.158541174034   161.80454101   238.21302833
 H     74  55  53     0.985139584018    98.08580872    80.86216053
 H     74  55  53     0.942231394085   109.81675262   183.44584099
 O     25  23  15     1.914627901186   170.51158973   194.78966935
 H     77  25  23     0.967574286554   109.17576130    45.14965187
 H     77  25  23     0.990252493054   120.90506221   166.56568069
 O     47  28  26     2.729651992471   149.04865534   347.66296827
 H     80  47  28     0.931396800510    10.77066680   336.38290208
 H     80  47  28     0.948683298051    98.93058890   148.66995437
 O     18  17  14     1.694373040390   161.90877315    18.27734615
 H     83  18  17     1.004440142567    97.13878259   174.16853623
 H     83  18  17     0.970618359604   132.06354425   294.23128204
 O     34  32   2     1.746997424154   159.81661063   151.73271429
 H     86  34  32     0.971802449061   106.39502701   223.70842508
 H     86  34  32     0.983310734204    82.81017308   120.73137690
 O     50  16  15     2.664469928522    87.66053030   245.69039602
 H     89  50  16     0.976985158536    95.79636170    71.00195939
 H     89  50  16     1.003045362882     7.15023818   160.43557307
 O     58  56  51     1.956885280235   166.79992045    67.44737651
 H     92  58  56     0.994032192638   132.64948402   137.12812782
 H     92  58  56     0.979081201944    86.17235032   260.21274921
 O      3   1   2     2.436821700494   139.19641754     0.58867022
 H     95   3   1     0.950841732361   116.03247277    27.91675876
 H     95   3   1     0.950052630121    54.56960157   121.65011610
 O     85  83  18     2.678096338820   113.81013125   281.82122694
 H     98  85  83     0.943451111611    79.73620968    42.47647931
 H     98  85  83     0.987572782128    42.80254397   152.74517810
 O     21  20   5     1.834720687189   164.92954188   158.38780627
 H    101  21  20     0.948788701450   136.68179712   303.22791566
 H    101  21  20     0.942072184071   115.92265072    82.58643696
 O     73  71  31     2.124758809842   144.92137090    27.69251574
 H    104  73  71     0.965712172441   141.41763271   351.32171470
 H    104  73  71     0.925256721132   105.77308638   212.36269471
 O     30  29  12     2.011019641873   172.30083703   195.28817937
 H    107  30  29     0.961249187256   116.32986098    21.54512205
 H    107  30  29     0.973087868592   125.99868756   175.09604363
 O     94  92  58     2.471335671251   137.58613678   126.86089502
 H    110  94  92     0.981274681218    79.32290210   128.03103726
 H    110  94  92     0.955562661472   118.93938506   232.29162277
 O     90  89  50     2.424066830762   164.96449971   182.97129816
 H    113  90  89     0.936429388689    98.64492249   206.11113905
 H    113  90  89     0.940744386111    72.49308984   106.22065403
 Q     78  77  25     2.775950287739   170.10711307   342.96101989
 Q    116  78  77     1.584613517549    64.59716584    41.04730059
 Q    116  78  77     0.866083136887    39.44911972    44.60771628
 Q     84  83  18     2.080865204668   143.86357091   194.09612908
 Q    119  84  83     1.479526951427    67.90161073   256.24906665
 Q    119  84  83     0.828552955459    54.00019212   228.58258135
 Q     64  62  20     2.344994669504   164.10094859    64.07449934
 Q    122  64  62     1.571050603895    80.45194646   158.09751983
 Q    122  64  62     0.838749068554    57.11211591   151.74977241
 Q     74  55  53     3.187930363104   118.19288013   313.35122008
 Q    125  74  55     1.547578754054   152.14663271   105.61852858
 Q    126 125  74     0.848174510346    24.43998610    16.57716415
 Q    105 104  73     4.704806053388   109.28813102    68.60620222
 Q    128 105 104     1.573848785621    34.47497419   341.75845426
 Q    128 105 104     0.830240928888    44.43390729   306.51999177
 Q     71  31  29     2.144038245928    93.48151345   336.81777707
 Q    131  71  31     1.476685477683   136.38218719   176.33047234
 Q    132 131  71     0.813941029805    26.53767099   122.78922921
 Q     86  34  32     1.799138682815   139.74692952    10.92946790
 Q    134  86  34     1.516673992656   150.19249986   296.90031560
 Q    135 134  86     0.826135582093    26.60570845   145.81700821
 Q    136 135 134     3.548661719578    84.12071591   127.13441397
 Q    137 136 135     1.450344786594   101.23084611    32.93297070
 Q    138 137 136     0.804114419719    28.38802898   211.29190491
 Q    130 128 105     2.025141970332    99.51714665   181.10998780
 Q    140 130 128     1.531143363634   112.97646939   231.15598046
 Q    141 140 130     0.819756061277    25.16850355   157.58794140
 Q     46  44   6     3.204964898404    89.41132953   145.55548942
 Q    143  46  44     1.473329562589   120.80493291   174.24242734
 Q    144 143  46     0.822253002427    27.99461570    67.67213214
 Q    133 132 131     2.681287004407    82.43277806   181.91938090
 Q    146 133 132     1.612978611142   136.89905784   344.56104891
 Q    147 146 133     0.870574522944    22.35329759   163.29428020
 Q     92  58  56     5.588828141927   108.29757275     4.56363219
 Q    149  92  58     1.518321441593    43.65343267   198.36478587
 Q    149  92  58     0.847761758987    60.62913671   171.13830394
 Q    129 128 105     3.724271740891    80.08563348    49.61995980
 Q    152 129 128     1.439826378422    26.37786809    69.70828719
 Q    153 152 129     0.808640834982    27.92842871     2.66369843
 Q    147 146 133     2.114000946074   113.07979499   315.67874575
 Q    155 147 146     1.517563837208    83.12724957    84.17314257
 Q    156 155 147     0.829276793357    25.93915230    88.58127778
 Q    122  64  62     2.334652008330   174.56128325   320.19846415
 Q    158 122 124     1.596120296218    99.86450753   102.07139584
 Q    158 122 124     0.862844134244    84.57359067    85.68764525
 Q    125  74  55     2.535310631856    66.11251271   307.75749917
 Q    161 125  74     1.585969734894    56.32206347     9.90090727
 Q    162 161 125     0.851938964950    24.49934946    35.42231007
 Q    110  94  92     1.716974082507    74.81295912   349.89392771
 Q    164 110  94     1.638200231962   123.05510358    67.32940774
 Q    165 164 110     0.890224690738    23.40221710   170.97152527
 Q    145 144 143     2.031378842068   109.54512779   122.32017358
 Q    167 145 144     1.535903642811   127.64743280    97.00577428
 Q    168 167 145     0.844807670420    25.54543917   216.34845725
 Q     66  65  26     2.791773629792   121.87858472   321.28258204
 Q    170  66  65     1.569649642436    85.25359989    24.68588741
 Q    171 170  66     0.861974477580    24.47708675   101.03398042
 Q    138 137 136     3.339041778714   122.83992865    87.65886113
 Q    173 138 137     1.516113452219    73.77825528   319.54870355
 Q    174 173 138     0.826256618733    23.52293373   128.67714267
 Q     46  44   6     2.537774615682   138.71590886   193.81140469
 Q    176  46  44     1.456880228433    64.05620487   253.58080460
 Q    177 176  46     0.805046582503    26.89465301   307.94699371
 Q    136 135 134     1.901499408362   112.58071763   244.71161458
 Q    179 136 135     1.589622596719   143.20494203   161.41313143
 Q    180 179 136     0.857146428564    24.51601881   172.27346456
 Q    170  66  65     2.604880035625   128.79180761   246.53611827
 Q    182 170  66     1.394775967674   139.73305029   174.53496330
 Q    182 170  66     0.798623816324   171.17653540   149.43257412
 Q    143  46  44     2.387320673894   116.39057174    18.06072429
 Q    185 143  46     1.447653273405    79.33148410    40.03813965
 Q    185 143  46     0.789936706325    55.85856903    54.06240773
 Q    169 168 167     1.894571191589   108.32035846    96.66452783
 Q    188 169 168     1.607109205997   153.96427991   228.38110712
 Q    188 169 168     0.861974477580   167.95192219   167.26605688
 Q    172 171 170     2.036688488699    97.11672497   229.71965113
 Q    191 172 171     1.542238632638   141.73741067   249.83650294
 Q    192 191 172     0.843445315358    26.00460731   187.37544645
 Q    120 119  84     3.715709891797   100.38725590   139.04446638
 Q    194 120 119     1.574102919126    42.13140179    37.73008384
 Q    195 194 120     0.848645980371    24.32121601   290.28827931
 Q    171 170  66     4.125445430496    99.49850700   190.53390048
 Q    197 171 170     1.603340263325   106.50616645    50.36873841
 Q    197 171 170     0.858952850860   105.08134162    25.22936224
 Q    181 180 179     2.169008990299   104.77086431   244.04353918
 Q    200 181 180     1.524762276553   166.86520532    80.90530139
 Q    201 200 181     0.831624915452    26.50039356   181.38117521
 Q    158 122 124     4.647128145425   101.82824432   192.26904571
 Q    203 158 122     1.672722332009    51.21147974   341.49713742
 Q    203 158 122     0.898109124773    64.44360821     1.85766253
 Q    159 158 122     2.256036347225   155.32849748   130.68422988
 Q    206 159 158     1.596558799418    78.86990952   313.89155201
 Q    206 159 158     0.857612966320    55.72199266   306.19648643
 Q     60  59  20     2.996731552876   134.23134200   149.65541522
 Q    209  60  59     1.529378958924    93.64287015    64.46209316
 Q    209  60  59     0.844334057112    78.47802831    84.93279440
 Q    160 158 122     2.109739320390   137.49896972   315.53576285
 Q    212 160 158     1.504559736268   139.72278335   131.46978702
 Q    213 212 160     0.830060238778    26.63963163   114.06743043
 Q     68  32   2     4.203486648010   170.46221283    73.63733610
 Q    215  68  70     1.564448784716   170.66765708   309.71266257
 Q    216 215  68     0.850529246999    24.24991492   103.39895237
 Q    148 147 146     2.350531854709    97.88715018   248.58620477
 Q    218 148 147     1.401891579260   130.40048532    74.92463925
 Q    218 148 147     0.799124520960   135.60251284    34.06197142
 Q    103 101  21     2.707822003013   128.09040567   264.91028956
 Q    221 103 101     1.509801311431    78.55392092   205.21556333
 Q    221 103 101     0.827888881433    51.98621279   202.40466494
 Q    138 137 136     2.664845211265   134.58787392    17.86053827
 Q    224 138 137     1.548418548068    75.84025632   207.52321235
 Q    225 224 138     0.848587060943    25.99866366     9.70008763
 Q    116  78  77     3.674574805335   118.75002800   120.58673006
 Q    227 116  78     1.496295425376    62.36256732   313.78079027
 Q    227 116  78     0.817679643870    48.25318758   287.85580804
 Q    209  60  59     2.931586601143   105.01774888   252.72944139
 Q    230 209  60     1.581075583266    60.82773453    67.14493138
 Q    231 230 209     0.855394645763    25.30204676   324.95710657
 Q    149  92  58     4.061428320185    87.46639606   284.11724422
 Q    233 149  92     1.581455026234   115.44705499   355.98466251
 Q    234 233 149     0.849352694703    23.16691109    96.01843599
 Q    197 171 170     2.369008231307    81.37474635   207.29468663
 Q    236 197 171     1.470306090581    78.90144505   331.85404808
 Q    237 236 197     0.812773031049    27.57262073    14.46564494
 Q    227 116  78     2.745050090618   107.95448905   190.26682312
 Q    239 227 116     1.574865073586    36.00333767    72.68288309
 Q    239 227 116     0.859941858500    60.43603196    81.07389987
 Q    149  92  58     3.942258236088    87.75259200   352.77987363
 Q    242 149  92     1.468774999787    95.74484876    60.22375078
 Q    243 242 149     0.822800097229    27.27944545   217.00495798
 Q    150 149  92     2.899482712485    77.39256100   141.69081870
 Q    245 150 149     1.586757700470   121.10938986   154.61960176
 Q    246 245 150     0.873727646352    24.93143488   287.01544912
 Q    194 120 119     2.733002012440    98.51762317   239.67805117
 Q    248 194 120     1.582687587618    81.29031038   116.39938861
 Q    248 194 120     0.852525659438   103.90708389   118.98583551
 Q    116  78  77     2.220495440211   154.92384139   276.66330355
 Q    251 116  78     1.597685826438    78.33659850   302.66981409
 Q    251 116  78     0.835822947759    59.10727765   296.00738916
 Q    185 143  46     3.509772072372   129.92429062   155.50054509
 Q    254 185 143     1.682408987137    46.74357737    76.43329028
 Q    254 185 143     0.897552226893    35.31257816    48.30182342
 Q    247 246 245     2.273807379705    83.81917680   126.97483762
 Q    257 247 246     1.555827753963   143.46281336   172.07008905
 Q    258 257 247     0.844037913840    25.30214019   175.58149730
 Q    144 143  46     2.395224415373   137.26695981   285.73066159
 Q    260 144 143     1.504559736268    71.85153191   245.34567389
 Q    260 144 143     0.827768083463    47.29923776   241.25286606
 Q     43  41  28     2.855310841222    81.40050373   129.04772001
 Q    263  43  41     1.455403724057    42.12420147   351.28004224
 Q    263  43  41     0.825772365728    67.49750323     7.56985616
 Q     70  68  32     3.967379487773   152.48734146   156.71518376
 Q    266  70  68     1.620678870104    93.58362967   205.96579481
 Q    267 266  70     0.882836338174    23.44211097    34.80021765
 Q    213 212 160     2.253574937738   130.67036856   338.54308289
 Q    269 213 212     1.530000000000    63.82960574   221.15971189
 Q    269 213 212     0.827768083463    63.72471909   195.06589793
 Q    152 129 128     3.563495474952   128.32447772   186.24837738
 Q    272 152 129     1.551418705572    72.65037722    49.49387396
 Q    273 272 152     0.854224794770    25.07087651    81.13139628
 Q    176  46  44     2.558534736915    77.61782688    99.75411798
 Q    275 176  46     1.552610704588   153.14198336    31.40114329
 Q    275 176  46     0.822435407798   140.67690113    69.33109107
 Q    224 138 137     2.414000828500   134.37767422     8.19723083
 Q    278 224 138     1.585528303122    69.08081476   125.77007600
 Q    279 278 224     0.843919427434    22.92195760     5.72483493
 Q    129 128 105     2.201476777075   154.99735642   157.20878988
 Q    281 129 128     1.408438852063    76.68296086   219.35712346
 Q    282 281 129     0.791454357496    28.90994248    67.72324922
 Q     48  47  28     5.222346216022   165.67845763   142.73543326
 Q    284  48  47     1.521906698849    68.99058775    95.83209096
 Q    285 284  48     0.823711114408    23.69830833   139.68609890
 Q    245 150 149     2.527449307108   136.64378231   303.93214548
 Q    287 245 150     1.485058921390    96.92578763    38.03319220
 Q    288 287 245     0.834625664595    27.95916343   317.26445067
 Q    225 224 138     2.396247065726   141.40622779   182.25249814
 Q    290 225 224     1.568502470511    62.77276949    64.60576614
 Q    291 290 225     0.831023465373    23.68159071    31.50698474
 Q    151 149  92     3.240771513081   119.52670673   291.78721439
 Q    293 151 149     1.608104474218    26.83193131   281.05475785
 Q    293 151 149     0.866025403784    47.93336438   270.64974902
 Q    241 239 227     4.851360633884   142.99730807   181.76979369
 Q    296 241 239     1.560160248180   106.39830933   128.65126846
 Q    296 241 239     0.849293824303    93.69319984   107.55844874
 Q    235 234 233     2.379180531191   106.27752030   117.18996537
 Q    299 235 234     1.547901805671   161.04319720   129.66507846
 Q    299 235 234     0.834625664595   162.85665968   210.15620788
 Q    198 197 171     2.281972830688   174.71077027   196.21814308
 Q    302 198 199     1.512448346225    73.22695517   172.90206083
 Q    302 198 199     0.808949936646    52.47553205   190.22121849
 Q    192 191 172     2.010721263627    83.18087362   275.64311912
 Q    305 192 191     1.531861612549   172.67363602   178.41241894
 Q    306 305 192     0.844393273303    25.14668609   233.22848021
 Q     51  50  16     2.450346914214    95.66216953   210.04554719
 Q    308  51  50     1.564416824251   163.77563189   151.54931277
 Q    309 308  51     0.840357066966    22.86117773   277.10552708
 Q    233 149  92     2.205561153086    37.60330774    58.39570769
 Q    311 233 149     1.529705854078   144.44997527   317.51053311
 Q    311 233 149     0.827888881433   142.44173567     3.08316792
 Q    123 122  64     2.545761182829   115.66935143   218.67731385
 Q    314 123 122     1.592262541166    84.09533369   224.81338477
 Q    315 314 123     0.845813218152    23.22716502   205.16015931
 Q    119  84  83     3.413824834405   134.50389392   122.58770631
 Q    317 119  84     1.553125880281   112.89678604   129.66756226
 Q    317 119  84     0.829156197589    88.48575132   133.35965593
 Q    244 243 242     4.137257545766   143.89978920   189.40811220
 Q    320 244 243     1.524598307752    79.69651791    27.62266482
 Q    320 244 243     0.832225930863   101.32598771    42.65183117
 Q    310 309 308     2.079927883365   103.80579370   217.99883138
 Q    323 310 309     1.526761278000   149.61932449   311.49861395
 Q    324 323 310     0.823771813065    24.42970120   204.04680277
 Q    231 230 209     2.443726662293   141.15172306   179.96675116
 Q    326 231 230     1.453960109494    69.10550693   276.99583042
 Q    327 326 231     0.811233628494    27.73373101    39.88958412
 Q    251 116  78     2.747180372673    96.38514436    84.58415774
 Q    329 251 116     1.661956678136    66.53511621   265.94287314
 Q    330 329 251     0.878066056741    20.18295303   242.15623724
 Q    284  48  47     2.174902296656    84.82286074   320.56637600
 Q    332 284  48     1.572609296679    60.30777550   244.22881780
 Q    332 284  48     0.851997652579    53.59278182   271.53276305
 Q    232 231 230     2.222251110923   114.08031965   211.96783279
 Q    335 232 231     1.472718574610   143.20017578    90.36774442
 Q    335 232 231     0.805977667184   165.04269651   122.05982748
 Q    275 176  46     2.044504830026    70.36192773   182.49996964
 Q    338 275 176     1.491140503105    85.95219561    69.68126059
 Q    339 338 275     0.834326075345    26.95928322   259.73413828
 Q    222 221 103     2.270352395554   136.23053350   236.26344865
 Q    341 222 221     1.606300096495    94.72492540   124.56407159
 Q    342 341 222     0.843445315358    23.07825420   227.40427477
 Q    187 185 143     2.430349769066   114.50861240   114.91796669
 Q    344 187 185     1.480641752755   152.33190985   309.76752607
 Q    345 344 187     0.814002456999    25.26013603   172.73777363
 Q    182 170  66     2.012585401915    66.97298601   345.51370936
 Q    347 182 170     1.509271347373    75.96785999   291.77337550
 Q    347 182 170     0.826377637645    70.77652018   317.79395757
 Q    107  30  29     3.288297431803    93.87851840   297.68218278
 Q    350 107  30     1.607544711664    19.68370631   270.31679894
 Q    350 107  30     0.852818855326    42.50493206   271.94691407
 Q    320 244 243     2.254196087300    52.49631863   194.98249044
 Q    353 320 244     1.471767644705   108.30513015   120.06726351
 Q    354 353 320     0.811295260679    27.39847855   315.46503808
 Q     70  68  32     3.054995908344   124.98325110   246.51855971
 Q    356  70  68     1.512811951301   108.76864856   232.66015333
 Q    356  70  68     0.823771813065   124.78977251   254.87192931
 Q     57  56  51     2.609233603953   142.68016792   215.90406815
 Q    359  57  56     1.554670383072    77.04368048   160.62042375
 Q    359  57  56     0.836002392341    53.42815007   170.39372784
 Q    206 159 158     1.913583026681   135.08527950   168.89619181
 Q    362 206 159     1.528332424573    97.00951422   317.98732181
 Q    362 206 159     0.841665016500    88.74768585   293.05082047
 Q    272 152 129     2.998683044271   102.11732537   283.85112763
 Q    365 272 152     1.586032786546    63.77725445    74.30409879
 Q    366 365 272     0.855453096318    24.64361824   312.83933168
 Q     42  41  28     2.498439512976   157.72901983   327.37826708
 Q    368  42  41     1.531959529492    62.69637709   147.28060653
 Q    368  42  41     0.823832507249    42.74396548   164.87907879
 Q    278 224 138     2.283987740773   143.58737893   242.65705070
 Q    371 278 224     1.495860956105    79.38080466   107.42594415
 Q    371 278 224     0.811972905952    57.67352448    90.78170165
 Q    155 147 146     2.322692403225   113.45639799   288.14981769
 Q    374 155 147     1.499166435056    83.56102611     4.64205062
 Q    374 155 147     0.827586853448    58.41474153   358.71992574
 Q    363 362 206     2.057838672005   124.46502571    70.92396333
 Q    377 363 362     1.582971888569    86.07813645   164.78653934
 Q    377 363 362     0.850940655980    67.47933047   150.84521897
 Q    137 136 135     2.139041841573    56.03719036   217.22139766
 Q    380 137 136     1.421724305201    62.73628947   321.56718674
 Q    381 380 137     0.793599395161    28.97018894   289.87879802
 Q    132 131  71     2.576315198108   134.97823364   259.37911629
 Q    383 132 131     1.542530388680    77.70726338   143.21025057
 Q    383 132 131     0.837018518314    61.85183014   161.68159037
 Q    133 132 131     1.970710531763   117.90084272   237.20372662
 Q    386 133 132     1.559134375222   137.98081163    63.15814039
 Q    387 386 133     0.843030248568    24.13487475   165.12223442
 Q    305 192 191     2.256546033211    72.20565975   186.48917573
 Q    389 305 192     1.581202074373    84.51263049   283.98058018
 Q    390 389 305     0.858487041253    23.57983261    91.13047194
 Q    215  68  70     2.312444593931    53.52033646   270.40605623
 Q    392 215  68     1.469183446681    77.63182085   318.65694828
 Q    393 392 215     0.812773031049    26.40871515   308.55854441
 Q    329 251 116     2.124382263153    87.99681325    39.30040917
 Q    395 329 251     1.605926523848    78.64159686    99.71339272
 Q    395 329 251     0.841546195999    62.50716765   117.44394434
 Q     54  53  19     2.547959968288   124.40371815   294.89085194
 Q    398  54  53     1.596590116467   126.43576902   334.07863627
 Q    398  54  53     0.857146428564   116.77633682   358.76166629
 Q    263  43  41     2.575305807084   122.85802705   200.07880730
 Q    401 263  43     1.596151621871    65.61680763   342.58988477
 Q    401 263  43     0.856854713472    52.93829711   320.43039332
 Q     59  20   5     2.291920591993    98.82908760   233.91305673
 Q    404  59  20     1.502398083066   110.39884595   167.90491767
 Q    404  59  20     0.818290901819   133.03095593   152.38105040
 Q    171 170  66     2.273565481793    88.66730830   218.03000409
 Q    407 171 170     1.527252434930   105.37274154    62.77401650
 Q    407 171 170     0.818901703503    88.96593879    84.12383216
 Q    130 128 105     2.018662923819   102.12741952   256.93645429
 Q    410 130 128     1.506685103132   134.50506948   196.57443222
 Q    410 130 128     0.830782763423   159.58159684   183.20268563
 Q    404  59  20     2.328604732452    94.31119933   311.78371127
 Q    413 404  59     1.581929201956    57.55980682   327.18760814
 Q    413 404  59     0.848645980371    66.24658907   304.24999492
 Q    223 221 103     1.972764557670   101.71439287   287.63480913
 Q    416 223 221     1.503695447888   137.44037264   248.46535393
 Q    416 223 221     0.824681756801   158.15676661   217.38782863
 Q    284  48  47     2.669438143130    50.50157044   197.36393649
 Q    419 284  48     1.537205256301   139.25324121   199.06977793
 Q    419 284  48     0.837496268648   120.64063208   179.83246560
 Q    217 216 215     2.071159095772   114.47084036   215.63414403
 Q    422 217 216     1.540454478393   135.04718634   315.58163952
 Q    423 422 217     0.833606621855    24.06725706   176.13575416
 Q    341 222 221     2.147859399495    80.25018522   228.30923399
 Q    425 341 222     1.581138830084    80.14250822    50.33537611
 Q    426 425 341     0.854809920392    23.57152845   315.91415997
 Q    190 188 189     2.270946939054    86.97208313   248.70950175
 Q    428 190 188     1.519572308250    83.82156937   344.88979000
 Q    429 428 190     0.830060238778    24.34260271   191.12560478
 Q     48  47  28     2.268479667090   148.86334295    75.24178363
 Q    431  48  47     1.614341971207    64.26012344   245.95362857
 Q    432 431  48     0.864233764672    22.04140469   272.93979407
 Q    285 284  48     2.246641938538   110.40303277   357.71186322
 Q    434 285 284     1.593141550522    78.24310568   188.91774604
 Q    435 434 285     0.847938677028    23.02142153    59.32978422
 Q    403 401 263     2.696571897799    87.48475153   191.85831083
 Q    437 403 401     1.676514240918    75.30130197   317.06946688
 Q    438 437 403     0.872983390449    20.27349450   161.44823419
 Q    255 254 185     2.131314148595   148.99749151   109.87924930
 Q    440 255 254     1.523975065413    73.52026593   127.95230434
 Q    441 440 255     0.832946576918    26.59297104   283.37074261
 Q    127 126 125     2.122286502808    88.99412782   108.57977202
 Q    443 127 126     1.528692251567   171.04754704   132.15106300
 Q    444 443 127     0.830060238778    23.33681345   212.18630325
 Q    267 266  70     2.531758282301   131.66351595   256.42887053
 Q    446 267 266     1.467446762237    74.07945606   214.70688290
 Q    446 267 266     0.811541742611    56.42053791   190.61961689
 Q    309 308  51     2.328218202832   174.64379538   115.25232297
 Q    449 309 310     1.602778836895    88.19866324   246.42484764
 Q    450 449 309     0.868158971618    22.68731501    22.32349598
 Q    287 245 150     4.312249992753   112.18589580   253.51199753
 Q    452 287 245     1.514133415522    94.42355892     9.79980343
 Q    453 452 287     0.805853584716    26.59161247    33.29478072
 Q    210 209  60     2.283746921180   149.54448252   355.21741833
 Q    455 210 209     1.494289128649   134.52807358   350.62928422
 Q    455 210 209     0.827163828996   129.95856128    24.85933900
 Q    126 125  74     2.725068806471    79.30005708   173.68937925
 Q    458 126 125     1.568884954355    82.52758993   258.74037836
 Q    459 458 126     0.857088093489    24.99871564    87.75774451
 Q    359  57  56     3.304935702854   150.61108682   100.49194415
 Q    461 359  57     1.680535628899    79.42075068   114.04731985
 Q    462 461 359     0.887524647545    20.33065913   357.84407819
 Q    295 293 151     1.836681790621   115.75662642   262.58544368
 Q    464 295 293     1.488421983175   133.99628333   230.02810354
 Q    464 295 293     0.831685036537   156.69390475   258.23077645
 Q    296 241 239     2.986603421949   154.52904435   229.34474912
 Q    467 296 241     1.517300233968    83.33439804   313.86012773
 Q    468 467 296     0.825953993876    25.52527373    94.36281444
 Q    326 231 230     2.376383807385   147.88452011   192.59096407
 Q    470 326 231     1.585496767578    72.88202208   293.93310810
 Q    470 326 231     0.851704173995    52.76779771   280.74164444
 Q    243 242 149     2.153926646848   107.17512938   336.84676060
 Q    473 243 242     1.582055624812    87.70259768   141.36590255
 Q    474 473 243     0.872754260946    25.82966927   324.07621415
 Q     95   3   1     1.982952344359   137.95304293   221.90859191
 Q    476  95   3     1.481654480640   142.57014846    79.13600814
 Q    476  95   3     0.808084154033   143.48833384    34.01785334
 Q    118 116  78     1.930828837572   102.48094655    72.69967901
 Q    479 118 116     1.554799022382   155.26860927   359.44810207
 Q    480 479 118     0.853814968245    25.31809585   173.47524599
 Q    397 395 329     4.040061880714   125.99561907    95.50110928
 Q    482 397 395     1.488421983175    94.80495879   121.49936191
 Q    482 397 395     0.826680107418   119.45437413   112.71395543
 Q    329 251 116     2.592701294017   163.77104225   229.97891711
 Q    485 329 251     1.661475248085    67.18996327   176.20277868
 Q    486 485 329     0.891795940785    21.42568498   157.17037433
 Q    361 359  57     2.152138471381   108.20165027    74.72479775
 Q    488 361 359     1.490570360634   112.78224229   165.27605995
 Q    488 361 359     0.820000000000   138.23014012   156.65642171
 Q    484 482 397     2.198590457543   110.93096783   277.28912827
 Q    491 484 482     1.599030956548   161.01609879   307.31119183
 Q    491 484 482     0.858545281275   167.46553940    42.36065885
 Q    325 324 323     2.017944498741    92.31682974   204.71881054
 Q    494 325 324     1.510000000000   146.76219839   339.08593668
 Q    494 325 324     0.829095893127   162.28098917    30.14869378
 Q     77  25  23     1.991255885114   100.30479681   264.22182223
 Q    497  77  25     1.587356292708   163.78522212   219.98564401
 Q    498 497  77     0.853580693315    22.75261630   159.99244013
 Q    128 105 104     2.274313083109   117.41187836   115.50109344
 Q    500 128 105     1.534796403436    74.86461742   224.86143143
 Q    501 500 128     0.825953993876    23.94162536   326.32449194
 Q    127 126 125     2.134525708442   131.25787916   170.08669497
 Q    503 127 126     1.584329511181   113.76840835   339.87430577
 Q    504 503 127     0.848881617188    22.76934232   178.95630496
 Q    320 244 243     2.837199323276   161.72536804   190.46743854
 Q    506 320 244     1.512448346225   124.34435560    75.30184209
 Q    506 320 244     0.831203946093   107.64394064    55.00361665
 Q    250 248 194     1.957651654406    85.82171237   210.52236546
 Q    509 250 248     1.509503229543   135.84648417   289.81912141
 Q    510 509 250     0.826619622317    26.73425658   181.43386604
 Q    178 177 176     2.092223697409   106.93055542   205.74342077
 Q    512 178 177     1.555924162676   151.99640652    95.27615640
 Q    513 512 178     0.846226919922    23.52844749   230.66659138
 Q    196 195 194     1.856044180509   130.60237773   206.56172277
 Q    515 196 195     1.471359915181   121.21509517    93.30540378
 Q    516 515 196     0.816455755078    25.88241505   167.61616937
 Q    236 197 171     2.949525385549   113.63204915   207.55350944
 Q    518 236 197     1.607109205997    77.22709784   147.02311682
 Q    519 518 236     0.854751425854    21.84951909    35.43762438
 Q    319 317 119     1.943810690371   129.35357071    10.15416497
 Q    521 319 317     1.553866146101   124.73544373   125.54883871
 Q    522 521 319     0.839404550857    23.34993678   186.18981889
 Q    392 215  68     3.056615775658   171.80622997   308.39140339
 Q    524 392 394     1.516871781002   112.10718082    93.61367717
 Q    524 392 394     0.827647267862    91.59238373    77.96120327
 Q    473 243 242     2.098499463903   108.07783994   280.02947520
 Q    527 473 243     1.544862453424    93.87523013   147.10174243
 Q    527 473 243     0.843445315358    70.10555764   140.03853022
 Q    354 353 320     2.458800520579   122.60574009    33.65714458
 Q    530 354 353     1.553415591527    61.31594457   202.13956661
 Q    530 354 353     0.849705831450    64.33728697   173.70542658
 Q    277 275 176     2.081201576013   100.14872231    81.82829371
 Q    533 277 275     1.537205256301   163.07718646   128.21310486
 Q    534 533 277     0.838927887247    25.01875578   229.30639105
 Q    338 275 176     2.483163305141   138.83274214   182.03665891
 Q    536 338 275     1.487010423635    73.58290115   359.47400823
 Q    537 536 338     0.822313808713    26.53317293   235.31051330
 Q    516 515 196     2.353784187219    78.09052284   320.04232248
 Q    539 516 515     1.433701503103   101.72374010   176.02208747
 Q    539 516 515     0.804363102088    94.37414315   205.04096955
 Q    475 474 473     2.095447446251    95.04744745   210.87241778
 Q    542 475 474     1.504526503588   175.90307984   274.31477174
 Q    543 542 475     0.822496200599    24.83805244   147.19716770
 Q    435 434 285     2.404204650191   170.43596305    13.97308649
 Q    545 435 436     1.600187489015    82.92726737   156.00939335
 Q    545 435 436     0.853522114535    64.27479232   168.49076620
 Q    165 164 110     2.234211270225   150.16550507    73.63569324
 Q    548 165 164     1.471801617067    75.78828373   219.17049063
 Q    548 165 164     0.812773031049    51.19813917   228.95694917
 Q    481 480 479     2.010994778710    90.64070514   121.31978518
 Q    551 481 480     1.572831840980   134.09389623   130.97928675
 Q    551 481 480     0.844097150807   157.37136374   145.33595597
 Q     40  38  27     2.458292090050   147.23281135    44.07480011
 Q    554  40  38     1.553512149936    71.57880301   226.64771880
 Q    555 554  40     0.846226919922    23.74894557   310.45074363
 Q    203 158 122     2.167233259250    83.12204708   261.13840616
 Q    557 203 158     1.529248181297   119.41048497    85.65749356
 Q    557 203 158     0.838152730712   139.07654314    66.74629985
 Q    157 156 155     3.351134136378   106.75425129   183.36035381
 Q    560 157 156     1.416968595277    12.14920959   276.19534860
 Q    561 560 157     0.794040301244    27.95994549   165.76298372
 Q    337 335 336     2.257786526667    97.37546926   161.84619584
 Q    563 337 335     1.401927244903   113.66311314   255.31517224
 Q    564 563 337     0.793158243984    28.32682611   179.82481921
 Q    250 248 194     1.897050341978    92.97722090   105.74352376
 Q    566 250 248     1.483374531263   156.96178470   139.23978069
 Q    567 566 250     0.812773031049    25.93794114   142.20941891
 Q    307 306 305     2.063540646559    89.06609562   258.68733527
 Q    569 307 306     1.651514456491   161.09855299    79.39894709
 Q    570 569 307     0.877838253894    24.40718190    24.70742241
 Q    526 524 392     2.144994172486   114.53531909   279.86387705
 Q    572 526 524     1.412444689183   126.25744955   324.38078520
 Q    573 572 526     0.800062497559    29.10011264   212.93800247
 Q    573 572 526     2.344098974020   122.54616365    70.06359485
 Q    575 573 572     1.548967397978    63.39617385   175.71795992
 Q    576 575 573     0.828009661779    24.42231152    71.48830901
 Q     68  32   2     1.784628812947    84.31942244     2.85652444
 Q    578  68  32     1.570063692976   140.14203063   220.98948541
 Q    579 578  68     0.838212383588    25.52471464   191.69468010
 Q     46  44   6     2.082042266622    80.28799749   232.62940427
 Q    581  46  44     1.593831860643   129.62366967    81.39890651
 Q    581  46  44     0.857554662981   145.35587609   104.50178837
 Q    139 138 137     1.951460991155   110.84558382   235.36934218
 Q    584 139 138     1.646359620496   153.20769060   169.63368104
 Q    585 584 139     0.875328509761    21.82632607   192.40563225
 Q    260 144 143     2.310779089398   136.87232205    72.45894042
 Q    587 260 144     1.511191582825    70.05838734   314.75296163
 Q    588 587 260     0.827888881433    25.67213781   334.05520161
 Q    352 350 107     1.935639429233    87.23957131   149.91710622
 Q    590 352 350     1.596433525080   140.56965230    63.66550610
 Q    590 352 350     0.856796358536   161.45147506    86.18735353
 Q    108 107  30     1.959413177459   115.58560650   229.01253333
 Q    593 108 107     1.496462495354    89.68149180   104.29987647
 Q    593 108 107     0.824863625092    88.46838389   129.96109103
 Q    375 374 155     2.563474205058   120.24929381   183.13126196
 Q    596 375 374     1.518979920868   100.89082520   253.65092568
 Q    597 596 375     0.836241591886    25.61445517   335.49531169
 Q    421 419 284     2.253907717720    98.09476644   257.17626231
 Q    599 421 419     1.462497863246   150.99140567   156.44746928
 Q    600 599 421     0.796555082841    26.14092041   161.62199877
 Q    328 327 326     1.986554806694   102.92987466   139.97862520
 Q    602 328 327     1.532677395932   136.86806564    78.36191349
 Q    602 328 327     0.827405583738   161.63816767    85.42332662
 Q    556 555 554     1.995018796904    99.69826897   236.57682469
 Q    605 556 555     1.643441510976   172.26962450    19.74670164
 Q    606 605 556     0.877838253894    22.38125527   216.32971291
 Q    321 320 244     2.395787970585   101.08707642   334.56972599
 Q    608 321 320     1.457463550145    85.36273754   231.60938536
 Q    609 608 321     0.813265024454    26.96950174   295.42238644
 Q    308  51  50     2.274796694212    57.94655266   278.59997015
 Q    611 308  51     1.528561415187   110.61211194   249.72412612
 Q    612 611 308     0.839404550857    24.65614423    43.33814459
 Q    140 130 128     2.385560730730   122.23955841    84.06289241
 Q    614 140 130     1.571146078504   130.98073039   108.13147876
 Q    614 140 130     0.855569985448   152.20949384    88.75131730
 Q    175 174 173     2.402831662851    90.70418228   234.59710619
 Q    617 175 174     1.541719818904    87.05077080   276.04196997
 Q    617 175 174     0.838689453850   109.90777300   282.74213483

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.081874497194     0.00000000     0.00000000
 H      1   2   0     2.086158370396   107.29178175     0.00000000
 C      1   2   3     2.895662323918   111.68615909   248.14903108
 H      4   1   2     2.194849994371   114.39943897    55.60813005
 H      4   1   2     2.064304168213   101.35620459   176.58186975
 C      4   1   2     3.048790699160   114.69905229   294.26911983
 H      7   4   1     2.027386409955   107.48663812    55.12093634
 H      7   4   1     1.963406355723   106.22277396   300.04961209
 C      7   4   1     2.952632832864   108.50327677   180.18614898
 H     10   7   4     2.079815103898   104.49441197   160.02284909
 H     10   7   4     2.015993283362   113.87304977    46.26832757
 O     10   7   4     2.859237448482   108.23101738   285.41054235
 H     13  10   7     1.888308307436    98.01083265   234.48101797
 O      1   2   3     2.739190460687   115.98654770   127.89200376
 H     15   1   2     1.855014312688   108.92131159   311.82712413
 O     14  13  10     3.662219040323   166.72968007   322.74719952
 H     17  14  13     1.856746083078    95.46965595   351.86362001
 H     17  14  13     1.778552572761    83.54670042    99.87251136
 O      5   4   1     6.128542386605   142.16776640    27.08540093
 H     20   5   4     1.856746083078    79.39923802   234.65489400
 H     20   5   4     1.782163036193    49.61149742   354.01698772
 O     15   1   2     5.437750570219   118.06252797   191.72199022
 H     23  15   1     1.811477711974     6.50944959   181.54234672
 H     23  15   1     1.828450415811   115.88957822   194.26007479
 O     19  17  14     5.491467411093   133.45525267   239.69405909
 H     26  19  17     1.925481638168    68.47273708   304.98284974
 H     26  19  17     1.809603956048    97.32513737    52.46554011
 O     12  10   7     4.472866393995   144.50324807   187.68916614
 H     29  12  10     1.886416214469    63.60489915   212.56047292
 H     29  12  10     1.853184577164    93.10677103   104.68166729
 O      2   1   3     5.240575485740   149.70287507   130.30568062
 H     32   2   1     1.815219421297    36.28819247   121.90571452
 H     32   2   1     1.849712746223    82.44272342   320.97353191
 O      3   1   2     5.646614261081   111.61087245    76.26987658
 H     35   3   1     1.843524458321    91.03786537   131.95808507
 H     35   3   1     1.809505283567   124.99206672   240.64908839
 O     27  26  19     3.526453781454   161.01524924   330.97305048
 H     38  27  26     1.788164275658   114.22658687    42.51991876
 H     38  27  26     1.913201892837   110.53084795   149.14439945
 O     28  26  19     5.325609011261    87.38557416   212.58092313
 H     41  28  26     1.887551697847   142.34818164   252.50744928
 H     41  28  26     1.796134737605    55.14847140   317.54660296
 O      6   4   1     5.050061070217   149.93129176   298.15007459
 H     44   6   4     1.808715709936    68.93373967   137.33151517
 H     44   6   4     1.876641725567   131.27813133    43.93392169
 O     28  26  19     3.466707614433   167.38291629    94.33062733
 H     47  28  26     1.777146522735   106.12672750   129.69684353
 H     47  28  26     1.835467948530    88.87769848   241.61120029
 O     16  15   1     3.247306180315   177.18489713   321.07725203
 H     50  16  15     1.840810540717    92.48576981   109.64995400
 H     50  16  15     1.806443763361    86.48191644     3.99133802
 O     19  17  14     3.494358607812   132.15874983    65.24122177
 H     53  19  17     1.821797925683   100.12872138   114.85492775
 H     53  19  17     1.808715709936   135.02366216   245.65177573
 O     51  50  16     3.657584337117   150.83018633     1.42263072
 H     56  51  50     1.815022681533   109.59661615   167.54932210
 H     56  51  50     1.778652962373   109.08309604    46.62398154
 O     20   5   4     5.592663569357   161.44821904   321.53172986
 H     59  20   5     1.830792582120   115.00138965   321.18459068
 H     59  20   5     1.829524280906    16.67768245   271.43871595
 O     20   5   4     5.648163491903    81.19474082    94.24376750
 H     62  20   5     1.874642613922    16.94473798   215.37803680
 H     62  20   5     1.832254915681   105.63234669   121.05085655
 O     26  19  17     5.454405683378    96.82252344   157.02924285
 H     65  26  19     1.760794852479   113.33044657   123.95061371
 H     65  26  19     1.863561262084     4.62869577    71.41609634
 O     32   2   1     5.355298488460    97.06636211   194.90330971
 H     68  32   2     1.805949483722    25.36414519   177.51308263
 H     68  32   2     1.766363317455   105.10109652   266.13472462
 O     31  29  12     4.500802431988   114.92165469   286.11011365
 H     71  31  29     1.881677658342    89.82605243    61.94816717
 H     71  31  29     1.796234144569    69.25204706   166.12133789
 O     55  53  19     4.079051667717   161.80454101   238.21302833
 H     74  55  53     1.861644017480    98.08580872    80.86216053
 H     74  55  53     1.780559289604   109.81675262   183.44584099
 O     25  23  15     3.618122381606   170.51158973   194.78966935
 H     77  25  23     1.828450415811   109.17576130    45.14965187
 H     77  25  23     1.871306015305   120.90506221   166.56568069
 O     47  28  26     5.158294706682   149.04865534   347.66296827
 H     80  47  28     1.760084874974    10.77066680   336.38290208
 H     80  47  28     1.792751621141    98.93058890   148.66995437
 O     18  17  14     3.201901015036   161.90877315    18.27734615
 H     83  18  17     1.898116787368    97.13878259   174.16853623
 H     83  18  17     1.834202880207   132.06354425   294.23128204
 O     34  32   2     3.301346688317   159.81661063   151.73271429
 H     86  34  32     1.836440484998   106.39502701   223.70842508
 H     86  34  32     1.858187992190    82.81017308   120.73137690
 O     50  16  15     5.035118456976    87.66053030   245.69039602
 H     89  50  16     1.846234386539    95.79636170    71.00195939
 H     89  50  16     1.895481035748     7.15023818   160.43557307
 O     58  56  51     3.697977255146   166.79992045    67.44737651
 H     92  58  56     1.878448612386   132.64948402   137.12812782
 H     92  58  56     1.850195334545    86.17235032   260.21274921
 O      3   1   2     4.604925651131   139.19641754     0.58867022
 H     95   3   1     1.796830470866   116.03247277    27.91675876
 H     95   3   1     1.795339283740    54.56960157   121.65011610
 O     85  83  18     5.060868640627   113.81013125   281.82122694
 H     98  85  83     1.782864221688    79.73620968    42.47647931
 H     98  85  83     1.866242095537    42.80254397   152.74517810
 O     21  20   5     3.467119631027   164.92954188   158.38780627
 H    101  21  20     1.792950804700   136.68179712   303.22791566
 H    101  21  20     1.780258426279   115.92265072    82.58643696
 O     73  71  31     4.015212251237   144.92137090    27.69251574
 H    104  73  71     1.824931530107   141.41763271   351.32171470
 H    104  73  71     1.748481806509   105.77308638   212.36269471
 O     30  29  12     3.800276373077   172.30083703   195.28817937
 H    107  30  29     1.816497710368   116.32986098    21.54512205
 H    107  30  29     1.838869575879   125.99868756   175.09604363
 O     94  92  58     4.670147603656   137.58613678   126.86089502
 H    110  94  92     1.854340409653    79.32290210   128.03103726
 H    110  94  92     1.805751733984   118.93938506   232.29162277
 O     90  89  50     4.580822440462   164.96449971   182.97129816
 H    113  90  89     1.769595088377    98.64492249   206.11113905
 H    113  90  89     1.777749251774    72.49308984   106.22065403
 Q     78  77  25     5.245785805207   170.10711307   342.96101989
 Q    116  78  77     2.994485576278    64.59716584    41.04730059
 Q    116  78  77     1.636659937924    39.44911972    44.60771628
 Q     84  83  18     3.932265358429   143.86357091   194.09612908
 Q    119  84  83     2.795900745953    67.90161073   256.24906665
 Q    119  84  83     1.565738173269    54.00019212   228.58258135
 Q     64  62  20     4.431397710867   164.10094859    64.07449934
 Q    122  64  62     2.968855383894    80.45194646   158.09751983
 Q    122  64  62     1.585006034648    57.11211591   151.74977241
 Q     74  55  53     6.024315320279   118.19288013   313.35122008
 Q    125  74  55     2.924500015838   152.14663271   105.61852858
 Q    126 125  74     1.602817538326    24.43998610    16.57716415
 Q    105 104  73     8.890794954119   109.28813102    68.60620222
 Q    128 105 104     2.974143181028    34.47497419   341.75845426
 Q    128 105 104     1.568927980770    44.43390729   306.51999177
 Q     71  31  29     4.051645105456    93.48151345   336.81777707
 Q    131  71  31     2.790531138760   136.38218719   176.33047234
 Q    132 131  71     1.538125635493    26.53767099   122.78922921
 Q     86  34  32     3.399879387463   139.74692952    10.92946790
 Q    134  86  34     2.866098480561   150.19249986   296.90031560
 Q    135 134  86     1.561169999643    26.60570845   145.81700821
 Q    136 135 134     6.705998791933    84.12071591   127.13441397
 Q    137 136 135     2.740754446423   101.23084611    32.93297070
 Q    138 137 136     1.519556033606    28.38802898   211.29190491
 Q    130 128 105     3.826963706237    99.51714665   181.10998780
 Q    140 130 128     2.893441629039   112.97646939   231.15598046
 Q    141 140 130     1.549114452435    25.16850355   157.58794140
 Q     46  44   6     6.056505926814    89.41132953   145.55548942
 Q    143  46  44     2.784189378304   120.80493291   174.24242734
 Q    144 143  46     1.553832987381    27.99461570    67.67213214
 Q    133 132 131     5.066898124771    82.43277806   181.91938090
 Q    146 133 132     3.048087834930   136.89905784   344.56104891
 Q    147 146 133     1.645147427534    22.35329759   163.29428020
 Q     92  58  56    10.561354597795   108.29757275     4.56363219
 Q    149  92  58     2.869211707871    43.65343267   198.36478587
 Q    149  92  58     1.602037551296    60.62913671   171.13830394
 Q    129 128 105     7.037853638586    80.08563348    49.61995980
 Q    152 129 128     2.720877535613    26.37786809    69.70828719
 Q    153 152 129     1.528109718821    27.92842871     2.66369843
 Q    147 146 133     3.994882834929   113.07979499   315.67874575
 Q    155 147 146     2.867780043065    83.12724957    84.17314257
 Q    156 155 147     1.567106028661    25.93915230    88.58127778
 Q    122  64  62     4.411852913753   174.56128325   320.19846415
 Q    158 122 124     3.016230236646    99.86450753   102.07139584
 Q    158 122 124     1.630539109982    84.57359067    85.68764525
 Q    125  74  55     4.791042758626    66.11251271   307.75749917
 Q    161 125  74     2.997048455638    56.32206347     9.90090727
 Q    162 161 125     1.609931326572    24.49934946    35.42231007
 Q    110  94  92     3.244610794979    74.81295912   349.89392771
 Q    164 110  94     3.095749790934   123.05510358    67.32940774
 Q    165 164 110     1.682280863150    23.40221710   170.97152527
 Q    145 144 143     3.838749685750   109.54512779   122.32017358
 Q    167 145 144     2.902437253005   127.64743280    97.00577428
 Q    168 167 145     1.596455132929    25.54543917   216.34845725
 Q     66  65  26     5.275687588209   121.87858472   321.28258204
 Q    170  66  65     2.966207950412    85.25359989    24.68588741
 Q    171 170  66     1.628895697057    24.47708675   101.03398042
 Q    138 137 136     6.309874511491   122.83992865    87.65886113
 Q    173 138 137     2.865039212648    73.77825528   319.54870355
 Q    174 173 138     1.561398725745    23.52293373   128.67714267
 Q     46  44   6     4.795699013256   138.71590886   193.81140469
 Q    176  46  44     2.753104641664    64.05620487   253.58080460
 Q    177 176  46     1.521317565980    26.89465301   307.94699371
 Q    136 135 134     3.593313125617   112.58071763   244.71161458
 Q    179 136 135     3.003951364092   143.20494203   161.41313143
 Q    180 179 136     1.619772006655    24.51601881   172.27346456
 Q    170  66  65     4.922509879051   128.79180761   246.53611827
 Q    182 170  66     2.635744597078   139.73305029   174.53496330
 Q    182 170  66     1.509180296879   171.17653540   149.43257412
 Q    143  46  44     4.511382267507   116.39057174    18.06072429
 Q    185 143  46     2.735668223610    79.33148410    40.03813965
 Q    185 143  46     1.492764038087    55.85856903    54.06240773
 Q    169 168 167     3.580220693321   108.32035846    96.66452783
 Q    188 169 168     3.036996266638   153.96427991   228.38110712
 Q    188 169 168     1.628895697057   167.95192219   167.26605688
 Q    172 171 170     3.848783463752    97.11672497   229.71965113
 Q    191 172 171     2.914408648838   141.73741067   249.83650294
 Q    192 191 172     1.593880654966    26.00460731   187.37544645
 Q    120 119  84     7.021674088599   100.38725590   139.04446638
 Q    194 120 119     2.974623423754    42.13140179    37.73008384
 Q    195 194 120     1.603708487554    24.32121601   290.28827931
 Q    171 170  66     7.795962044074    99.49850700   190.53390048
 Q    197 171 170     3.029873997174   106.50616645    50.36873841
 Q    197 171 170     1.623185650076   105.08134162    25.22936224
 Q    181 180 179     4.098832973679   104.77086431   244.04353918
 Q    200 181 180     2.881383122020   166.86520532    80.90530139
 Q    201 200 181     1.571543336349    26.50039356   181.38117521
 Q    158 122 124     8.781799504090   101.82824432   192.26904571
 Q    203 158 122     3.160987105590    51.21147974   341.49713742
 Q    203 158 122     1.697180284196    64.44360821     1.85766253
 Q    159 158 122     4.263290844427   155.32849748   130.68422988
 Q    206 159 158     3.017058887603    78.86990952   313.89155201
 Q    206 159 158     1.620653635244    55.72199266   306.19648643
 Q     60  59  20     5.663001931815   134.23134200   149.65541522
 Q    209  60  59     2.890107387348    93.64287015    64.46209316
 Q    209  60  59     1.595560133485    78.47802831    84.93279440
 Q    160 158 122     3.986829529502   137.49896972   315.53576285
 Q    212 160 158     2.843205853672   139.72278335   131.46978702
 Q    213 212 160     1.568586525947    26.63963163   114.06743043
 Q     68  32   2     7.943438572334   170.46221283    73.63733610
 Q    215  68  70     2.956379753660   170.66765708   309.71266257
 Q    216 215  68     1.607267345718    24.24991492   103.39895237
 Q    148 147 146     4.441861474457    97.88715018   248.58620477
 Q    218 148 147     2.649191154252   130.40048532    74.92463925
 Q    218 148 147     1.510126491516   135.60251284    34.06197142
 Q    103 101  21     5.117042005100   128.09040567   264.91028956
 Q    221 103 101     2.853110995241    78.55392092   205.21556333
 Q    221 103 101     1.564483255226    51.98621279   202.40466494
 Q    138 137 136     5.035827638582   134.58787392    17.86053827
 Q    224 138 137     2.926086996532    75.84025632   207.52321235
 Q    225 224 138     1.603597145972    25.99866366     9.70008763
 Q    116  78  77     6.943940040689   118.75002800   120.58673006
 Q    227 116  78     2.827588569399    62.36256732   313.78079027
 Q    227 116  78     1.545190592197    48.25318758   287.85580804
 Q    209  60  59     5.539895814033   105.01774888   252.72944139
 Q    230 209  60     2.987799849403    60.82773453    67.14493138
 Q    231 230 209     1.616461616915    25.30204676   324.95710657
 Q    149  92  58     7.674987237701    87.46639606   284.11724422
 Q    233 149  92     2.988516892695   115.44705499   355.98466251
 Q    234 233 149     1.605043984098    23.16691109    96.01843599
 Q    197 171 170     4.476776766175    81.37474635   207.29468663
 Q    236 197 171     2.778475844235    78.90144505   331.85404808
 Q    237 236 197     1.535918437719    27.57262073    14.46564494
 Q    227 116  78     5.187392895163   107.95448905   190.26682312
 Q    239 227 116     2.976063686955    36.00333767    72.68288309
 Q    239 227 116     1.625054603660    60.43603196    81.07389987
 Q    149  92  58     7.449788415401    87.75259200   352.77987363
 Q    242 149  92     2.775582501948    95.74484876    60.22375078
 Q    243 242 149     1.554866846727    27.27944545   217.00495798
 Q    150 149  92     5.479228256636    77.39256100   141.69081870
 Q    245 150 149     2.998537494778   121.10938986   154.61960176
 Q    246 245 150     1.651105967241    24.93143488   287.01544912
 Q    194 120 119     5.164625326967    98.51762317   239.67805117
 Q    248 194 120     2.990846096154    81.29031038   116.39938861
 Q    248 194 120     1.611040018478   103.90708389   118.98583551
 Q    116  78  77     4.196128263621   154.92384139   276.66330355
 Q    251 116  78     3.019188660015    78.33659850   302.66981409
 Q    251 116  78     1.579476467711    59.10727765   296.00738916
 Q    185 143  46     6.632508009268   129.92429062   155.50054509
 Q    254 185 143     3.179292230937    46.74357737    76.43329028
 Q    254 185 143     1.696127899718    35.31257816    48.30182342
 Q    247 246 245     4.296873228931    83.81917680   126.97483762
 Q    257 247 246     2.940088366543   143.46281336   172.07008905
 Q    258 257 247     1.595000503805    25.30214019   175.58149730
 Q    144 143  46     4.526318174337   137.26695981   285.73066159
 Q    260 144 143     2.843205853672    71.85153191   245.34567389
 Q    260 144 143     1.564254980146    47.29923776   241.25286606
 Q     43  41  28     5.395755517126    81.40050373   129.04772001
 Q    263  43  41     2.750314452757    42.12420147   351.28004224
 Q    263  43  41     1.560483620186    67.49750323     7.56985616
 Q     70  68  32     7.497260701227   152.48734146   156.71518376
 Q    266  70  68     3.062639215529    93.58362967   205.96579481
 Q    267 266  70     1.668318900222    23.44211097    34.80021765
 Q    213 212 160     4.258639454593   130.67036856   338.54308289
 Q    269 213 212     2.891280984900    63.82960574   221.15971189
 Q    269 213 212     1.564254980146    63.72471909   195.06589793
 Q    152 129 128     6.734030527126   128.32447772   186.24837738
 Q    272 152 129     2.931756472574    72.65037722    49.49387396
 Q    273 272 152     1.614250918921    25.07087651    81.13139628
 Q    176  46  44     4.834929956893    77.61782688    99.75411798
 Q    275 176  46     2.934009024265   153.14198336    31.40114329
 Q    275 176  46     1.554177683578   140.67690113    69.33109107
 Q    224 138 137     4.561800452925   134.37767422     8.19723083
 Q    278 224 138     2.996214270481    69.08081476   125.77007600
 Q    279 278 224     1.594776596945    22.92195760     5.72483493
 Q    129 128 105     4.160188198859   154.99735642   157.20878988
 Q    281 129 128     2.661563706773    76.68296086   219.35712346
 Q    282 281 129     1.495631983167    28.90994248    67.72324922
 Q     48  47  28     9.868804124802   165.67845763   142.73543326
 Q    284  48  47     2.875986862204    68.99058775    95.83209096
 Q    285 284  48     1.556588419699    23.69830833   139.68609890
 Q    245 150 149     4.776187007803   136.64378231   303.93214548
 Q    287 245 150     2.806354654164    96.92578763    38.03319220
 Q    288 287 245     1.577213930426    27.95916343   317.26445067
 Q    225 224 138     4.528250703434   141.40622779   182.25249814
 Q    290 225 224     2.964040109645    62.77276949    64.60576614
 Q    291 290 225     1.570406760417    23.68159071    31.50698474
 Q    151 149  92     6.124170622337   119.52670673   291.78721439
 Q    293 151 149     3.038877051005    26.83193131   281.05475785
 Q    293 151 149     1.636550838171    47.93336438   270.64974902
 Q    241 239 227     9.167742974927   142.99730807   181.76979369
 Q    296 241 239     2.948275594090   106.39830933   128.65126846
 Q    296 241 239     1.604932735164    93.69319984   107.55844874
 Q    235 234 233     4.495999627109   106.27752030   117.18996537
 Q    299 235 234     2.925110494921   161.04319720   129.66507846
 Q    299 235 234     1.577213930426   162.85665968   210.15620788
 Q    198 197 171     4.312303695050   174.71077027   196.21814308
 Q    302 198 199     2.858113166068    73.22695517   172.90206083
 Q    302 198 199     1.528693836314    52.47553205   190.22121849
 Q    192 191 172     3.799712519906    83.18087362   275.64311912
 Q    305 192 191     2.894798922784   172.67363602   178.41241894
 Q    306 305 192     1.595672035869    25.14668609   233.22848021
 Q     51  50  16     4.630484600964    95.66216953   210.04554719
 Q    308  51  50     2.956319357133   163.77563189   151.54931277
 Q    309 308  51     1.588044711271    22.86117773   277.10552708
 Q    233 149  92     4.167906550947    37.60330774    58.39570769
 Q    311 233 149     2.890725129663   144.44997527   317.51053311
 Q    311 233 149     1.564483255226   142.44173567     3.08316792
 Q    123 122  64     4.810791437915   115.66935143   218.67731385
 Q    314 123 122     3.008940136105    84.09533369   224.81338477
 Q    315 314 123     1.598355342757    23.22716502   205.16015931
 Q    119  84  83     6.451194006204   134.50389392   122.58770631
 Q    317 119  84     2.934982565237   112.89678604   129.66756226
 Q    317 119  84     1.566878135686    88.48575132   133.35965593
 Q    244 243 242     7.818283706997   143.89978920   189.40811220
 Q    320 244 243     2.881073265891    79.69651791    27.62266482
 Q    320 244 243     1.572679090878   101.32598771    42.65183117
 Q    310 309 308     3.930494077867   103.80579370   217.99883138
 Q    323 310 309     2.885160687295   149.61932449   311.49861395
 Q    324 323 310     1.556703123536    24.42970120   204.04680277
 Q    231 230 209     4.617974137895   141.15172306   179.96675116
 Q    326 231 230     2.747586416590    69.10550693   276.99583042
 Q    327 326 231     1.533009388481    27.73373101    39.88958412
 Q    251 116  78     5.191418544836    96.38514436    84.58415774
 Q    329 251 116     3.140642968118    66.53511621   265.94287314
 Q    330 329 251     1.659304374732    20.18295303   242.15623724
 Q    284  48  47     4.109969708716    84.82286074   320.56637600
 Q    332 284  48     2.971800886381    60.30777550   244.22881780
 Q    332 284  48     1.610042230118    53.59278182   271.53276305
 Q    232 231 230     4.199446000447   114.08031965   211.96783279
 Q    335 232 231     2.783034778351   143.20017578    90.36774442
 Q    335 232 231     1.523077061035   165.04269651   122.05982748
 Q    275 176  46     3.863554208229    70.36192773   182.49996964
 Q    338 275 176     2.817847178066    85.95219561    69.68126059
 Q    339 338 275     1.576647788791    26.95928322   259.73413828
 Q    222 221 103     4.290344255090   136.23053350   236.26344865
 Q    341 222 221     3.035467271267    94.72492540   124.56407159
 Q    342 341 222     1.593880654966    23.07825420   227.40427477
 Q    187 185 143     4.592695473174   114.50861240   114.91796669
 Q    344 187 185     2.798007415155   152.33190985   309.76752607
 Q    345 344 187     1.538241716067    25.26013603   172.73777363
 Q    182 170  66     3.803235230747    66.97298601   345.51370936
 Q    347 182 170     2.852109508309    75.96785999   291.77337550
 Q    347 182 170     1.561627418346    70.77652018   317.79395757
 Q    107  30  29     6.213981592984    93.87851840   297.68218278
 Q    350 107  30     3.037819253079    19.68370631   270.31679894
 Q    350 107  30     1.611594078411    42.50493206   271.94691407
 Q    320 244 243     4.259813257154    52.49631863   194.98249044
 Q    353 320 244     2.781237781258   108.30513015   120.06726351
 Q    354 353 320     1.533125856431    27.39847855   315.46503808
 Q     70  68  32     5.773105607021   124.98325110   246.51855971
 Q    356  70  68     2.858800280082   108.76864856   232.66015333
 Q    356  70  68     1.556703123536   124.78977251   254.87192931
 Q     57  56  51     4.930736930896   142.68016792   215.90406815
 Q    359  57  56     2.937901252524    77.04368048   160.62042375
 Q    359  57  56     1.579815568828    53.42815007   170.39372784
 Q    206 159 158     3.616147854946   135.08527950   168.89619181
 Q    362 206 159     2.888129724034    97.00951422   317.98732181
 Q    362 206 159     1.590516377687    88.74768585   293.05082047
 Q    272 152 129     5.666689716106   102.11732537   283.85112763
 Q    365 272 152     2.997167605993    63.77725445    74.30409879
 Q    366 365 272     1.616572072456    24.64361824   312.83933168
 Q     42  41  28     4.721366441692   157.72901983   327.37826708
 Q    368  42  41     2.894983958990    62.69637709   147.28060653
 Q    368  42  41     1.556817818922    42.74396548   164.87907879
 Q    278 224 138     4.316111323294   143.58737893   242.65705070
 Q    371 278 224     2.826767541464    79.38080466   107.42594415
 Q    371 278 224     1.534406420413    57.67352448    90.78170165
 Q    155 147 146     4.389252535435   113.45639799   288.14981769
 Q    374 155 147     2.833013991424    83.56102611     4.64205062
 Q    374 155 147     1.563912505050    58.41474153   358.71992574
 Q    363 362 206     3.888751517882   124.46502571    70.92396333
 Q    377 363 362     2.991383347092    86.07813645   164.78653934
 Q    377 363 362     1.608044796022    67.47933047   150.84521897
 Q    137 136 135     4.042203269572    56.03719036   217.22139766
 Q    380 137 136     2.686669574770    62.73628947   321.56718674
 Q    381 380 137     1.499685516900    28.97018894   289.87879802
 Q    132 131  71     4.868530159082   134.97823364   259.37911629
 Q    383 132 131     2.914959987856    77.70726338   143.21025057
 Q    383 132 131     1.581735768633    61.85183014   161.68159037
 Q    133 132 131     3.724103194266   117.90084272   237.20372662
 Q    386 133 132     2.946336975153   137.98081163    63.15814039
 Q    387 386 133     1.593096292404    24.13487475   165.12223442
 Q    305 192 191     4.264254011355    72.20565975   186.48917573
 Q    389 305 192     2.988038882952    84.51263049   283.98058018
 Q    390 389 305     1.622305397489    23.57983261    91.13047194
 Q    215  68  70     4.369886982396    53.52033646   270.40605623
 Q    392 215  68     2.776354354717    77.63182085   318.65694828
 Q    393 392 215     1.535918437719    26.40871515   308.55854441
 Q    329 251 116     4.014500681119    87.99681325    39.30040917
 Q    395 329 251     3.034761321274    78.64159686    99.71339272
 Q    395 329 251     1.590291839481    62.50716765   117.44394434
 Q     54  53  19     4.814946540260   124.40371815   294.89085194
 Q    398  54  53     3.017118068248   126.43576902   334.07863627
 Q    398  54  53     1.619772006655   116.77633682   358.76166629
 Q    263  43  41     4.866622686486   122.85802705   200.07880730
 Q    401 263  43     3.016289433550    65.61680763   342.58988477
 Q    401 263  43     1.619220745023    52.93829711   320.43039332
 Q     59  20   5     4.331102239561    98.82908760   233.91305673
 Q    404  59  20     2.839120921123   110.39884595   167.90491767
 Q    404  59  20     1.546345702318   133.03095593   152.38105040
 Q    171 170  66     4.296416108125    88.66730830   218.03000409
 Q    407 171 170     2.886088839382   105.37274154    62.77401650
 Q    407 171 170     1.547499950222    88.96593879    84.12383216
 Q    130 128 105     3.814720082718   102.12741952   256.93645429
 Q    410 130 128     2.847222214978   134.50506948   196.57443222
 Q    410 130 128     1.569951899651   159.58159684   183.20268563
 Q    404  59  20     4.400425218488    94.31119933   311.78371127
 Q    413 404  59     2.989412954949    57.55980682   327.18760814
 Q    413 404  59     1.603708487554    66.24658907   304.24999492
 Q    223 221 103     3.727984740703   101.71439287   287.63480913
 Q    416 223 221     2.841572585333   137.44037264   248.46535393
 Q    416 223 221     1.558422667995   158.15676661   217.38782863
 Q    284  48  47     5.044507021960    50.50157044   197.36393649
 Q    419 284  48     2.904896946033   139.25324121   199.06977793
 Q    419 284  48     1.582638585926   120.64063208   179.83246560
 Q    217 216 215     3.913923470789   114.47084036   215.63414403
 Q    422 217 216     2.911037085935   135.04718634   315.58163952
 Q    423 422 217     1.575288218729    24.06725706   176.13575416
 Q    341 222 221     4.058866039215    80.25018522   228.30923399
 Q    425 341 222     2.987919368568    80.14250822    50.33537611
 Q    426 425 341     1.615356646099    23.57152845   315.91415997
 Q    190 188 189     4.291467779479    86.97208313   248.70950175
 Q    428 190 188     2.871575503283    83.82156937   344.88979000
 Q    429 428 190     1.568586525947    24.34260271   191.12560478
 Q     48  47  28     4.286805311169   148.86334295    75.24178363
 Q    431  48  47     3.050664212076    64.26012344   245.95362857
 Q    432 431  48     1.633165130919    22.04140469   272.93979407
 Q    285 284  48     4.245537984820   110.40303277   357.71186322
 Q    434 285 284     3.010601223057    78.24310568   188.91774604
 Q    435 434 285     1.602371877942    23.02142153    59.32978422
 Q    403 401 263     5.095782387269    87.48475153   191.85831083
 Q    437 403 401     3.168152774953    75.30130197   317.06946688
 Q    438 437 403     1.649699527411    20.27349450   161.44823419
 Q    255 254 185     4.027600046196   148.99749151   109.87924930
 Q    440 255 254     2.879895508555    73.52026593   127.95230434
 Q    441 440 255     1.574040914563    26.59297104   283.37074261
 Q    127 126 125     4.010540268024    88.99412782   108.57977202
 Q    443 127 126     2.888809698508   171.04754704   132.15106300
 Q    444 443 127     1.568586525947    23.33681345   212.18630325
 Q    267 266  70     4.784329790836   131.66351595   256.42887053
 Q    446 267 266     2.773072496737    74.07945606   214.70688290
 Q    446 267 266     1.533591639780    56.42053791   190.61961689
 Q    309 308  51     4.399694783364   174.64379538   115.25232297
 Q    449 309 310     3.028813054977    88.19866324   246.42484764
 Q    450 449 309     1.640582697064    22.68731501    22.32349598
 Q    287 245 150     8.148971507307   112.18589580   253.51199753
 Q    452 287 245     2.861297485555    94.42355892     9.79980343
 Q    453 452 287     1.522842579152    26.59161247    33.29478072
 Q    210 209  60     4.315656240216   149.54448252   355.21741833
 Q    455 210 209     2.823797218043   134.52807358   350.62928422
 Q    455 210 209     1.563113104689   129.95856128    24.85933900
 Q    126 125  74     5.149633740321    79.30005708   173.68937925
 Q    458 126 125     2.964762899360    82.52758993   258.74037836
 Q    459 458 126     1.619661769338    24.99871564    87.75774451
 Q    359  57  56     6.245423368613   150.61108682   100.49194415
 Q    461 359  57     3.175752096917    79.42075068   114.04731985
 Q    462 461 359     1.677178520965    20.33065913   357.84407819
 Q    295 293 151     3.470825579434   115.75662642   262.58544368
 Q    464 295 293     2.812709919910   133.99628333   230.02810354
 Q    464 295 293     1.571656948736   156.69390475   258.23077645
 Q    296 241 239     5.643862538116   154.52904435   229.34474912
 Q    467 296 241     2.867281905135    83.33439804   313.86012773
 Q    468 467 296     1.560826847644    25.52527373    94.36281444
 Q    326 231 230     4.490714585042   147.88452011   192.59096407
 Q    470 326 231     2.996154676940    72.88202208   293.93310810
 Q    470 326 231     1.609487635968    52.76779771   280.74164444
 Q    243 242 149     4.070331475097   107.17512938   336.84676060
 Q    473 243 242     2.989651859525    87.70259768   141.36590255
 Q    474 473 243     1.649266535401    25.82966927   324.07621415
 Q     95   3   1     3.747236867456   137.95304293   221.90859191
 Q    476  95   3     2.799921193507   142.57014846    79.13600814
 Q    476  95   3     1.527057744285   143.48833384    34.01785334
 Q    118 116  78     3.648737714489   102.48094655    72.69967901
 Q    479 118 116     2.938144345590   155.26860927   359.44810207
 Q    480 479 118     1.613476459027    25.31809585   173.47524599
 Q    397 395 329     7.634610518645   125.99561907    95.50110928
 Q    482 397 395     2.812709919910    94.80495879   121.49936191
 Q    482 397 395     1.562199003380   119.45437413   112.71395543
 Q    329 251 116     4.899495392756   163.77104225   229.97891711
 Q    485 329 251     3.139733197170    67.18996327   176.20277868
 Q    486 485 329     1.685250095426    21.42568498   157.17037433
 Q    361 359  57     4.066952313187   108.20165027    74.72479775
 Q    488 361 359     2.816769764938   112.78224229   165.27605995
 Q    488 361 359     1.549575429815   138.23014012   156.65642171
 Q    484 482 397     4.154733845409   110.93096783   277.28912827
 Q    491 484 482     3.021730587539   161.01609879   307.31119183
 Q    491 484 482     1.622415455181   167.46553940    42.36065885
 Q    325 324 323     3.813362456074    92.31682974   204.71881054
 Q    494 325 324     2.853486462221   146.76219839   339.08593668
 Q    494 325 324     1.566764176769   162.28098917    30.14869378
 Q     77  25  23     3.762928285424   100.30479681   264.22182223
 Q    497  77  25     2.999668670175   163.78522212   219.98564401
 Q    498 497  77     1.613033743568    22.75261630   159.99244013
 Q    128 105 104     4.297828869870   117.41187836   115.50109344
 Q    500 128 105     2.900344873821    74.86461742   224.86143143
 Q    501 500 128     1.560826847644    23.94162536   326.32449194
 Q    127 126 125     4.033669014770   131.25787916   170.08669497
 Q    503 127 126     2.993948882022   113.76840835   339.87430577
 Q    504 503 127     1.604153776606    22.76934232   178.95630496
 Q    320 244 243     5.361529708339   161.72536804   190.46743854
 Q    506 320 244     2.858113166068   124.34435560    75.30184209
 Q    506 320 244     1.570747819550   107.64394064    55.00361665
 Q    250 248 194     3.699425492446    85.82171237   210.52236546
 Q    509 250 248     2.852547702105   135.84648417   289.81912141
 Q    510 509 250     1.562084703105    26.73425658   181.43386604
 Q    178 177 176     3.953729799003   106.93055542   205.74342077
 Q    512 178 177     2.940270552609   151.99640652    95.27615640
 Q    513 512 178     1.599137125804    23.52844749   230.66659138
 Q    196 195 194     3.507415193620   130.60237773   206.56172277
 Q    515 196 195     2.780467284121   121.21509517    93.30540378
 Q    516 515 196     1.542877777561    25.88241505   167.61616937
 Q    236 197 171     5.573795203737   113.63204915   207.55350944
 Q    518 236 197     3.036996266638    77.22709784   147.02311682
 Q    519 518 236     1.615246107443    21.84951909    35.43762438
 Q    319 317 119     3.673269860989   129.35357071    10.15416497
 Q    521 319 317     2.936381464903   124.73544373   125.54883871
 Q    522 521 319     1.586244716688    23.34993678   186.18981889
 Q    392 215  68     5.776166712616   171.80622997   308.39140339
 Q    524 392 394     2.866472246367   112.10718082    93.61367717
 Q    524 392 394     1.564026671748    91.59238373    77.96120327
 Q    473 243 242     3.965589278957   108.07783994   280.02947520
 Q    527 473 243     2.919366951550    93.87523013   147.10174243
 Q    527 473 243     1.593880654966    70.10555764   140.03853022
 Q    354 353 320     4.646459601837   122.60574009    33.65714458
 Q    530 354 353     2.935530040150    61.31594457   202.13956661
 Q    530 354 353     1.605711315836    64.33728697   173.70542658
 Q    277 275 176     3.932901008150   100.14872231    81.82829371
 Q    533 277 275     2.904896946033   163.07718646   128.21310486
 Q    534 533 277     1.585343953005    25.01875578   229.30639105
 Q    338 275 176     4.692498592520   138.83274214   182.03665891
 Q    536 338 275     2.810042458957    73.58290115   359.47400823
 Q    537 536 338     1.553947894609    26.53317293   235.31051330
 Q    516 515 196     4.448007492197    78.09052284   320.04232248
 Q    539 516 515     2.709303198656   101.72374010   176.02208747
 Q    539 516 515     1.520025975177    94.37414315   205.04096955
 Q    475 474 473     3.959821801439    95.04744745   210.87241778
 Q    542 475 474     2.843143053008   175.90307984   274.31477174
 Q    543 542 475     1.554292565323    24.83805244   147.19716770
 Q    435 434 285     4.543288358761   170.43596305    13.97308649
 Q    545 435 436     3.023916117165    82.92726737   156.00939335
 Q    545 435 436     1.612923045716    64.27479232   168.49076620
 Q    165 164 110     4.222047426045   150.16550507    73.63569324
 Q    548 165 164     2.781301979718    75.78828373   219.17049063
 Q    548 165 164     1.535918437719    51.19813917   228.95694917
 Q    481 480 479     3.800229388508    90.64070514   121.31978518
 Q    551 481 480     2.972221434163   134.09389623   130.97928675
 Q    551 481 480     1.595112445448   157.37136374   145.33595597
 Q     40  38  27     4.645498807378   147.23281135    44.07480011
 Q    554  40  38     2.935712509099    71.57880301   226.64771880
 Q    555 554  40     1.599137125804    23.74894557   310.45074363
 Q    203 158 122     4.095477328308    83.12204708   261.13840616
 Q    557 203 158     2.889860253448   119.41048497    85.65749356
 Q    557 203 158     1.583879119444   139.07654314    66.74629985
 Q    157 156 155     6.332725755790   106.75425129   183.36035381
 Q    560 157 156     2.677682585440    12.14920959   276.19534860
 Q    561 560 157     1.500518708648    27.95994549   165.76298372
 Q    337 335 336     4.266598204258    97.37546926   161.84619584
 Q    563 337 335     2.649258552549   113.66311314   255.31517224
 Q    564 563 337     1.498851861992    28.32682611   179.82481921
 Q    250 248 194     3.584905608601    92.97722090   105.74352376
 Q    566 250 248     2.803171618121   156.96178470   139.23978069
 Q    567 566 250     1.535918437719    25.93794114   142.20941891
 Q    307 306 305     3.899526688211    89.06609562   258.68733527
 Q    569 307 306     3.120910028981   161.09855299    79.39894709
 Q    570 569 307     1.658873889740    24.40718190    24.70742241
 Q    526 524 392     4.053451544856   114.53531909   279.86387705
 Q    572 526 524     2.669133641867   126.25744955   324.38078520
 Q    573 572 526     1.511899010407    29.10011264   212.93800247
 Q    573 572 526     4.429705091703   122.54616365    70.06359485
 Q    575 573 572     2.927124172552    63.39617385   175.71795992
 Q    576 575 573     1.564711497004    24.42231152    71.48830901
 Q     68  32   2     3.372459707174    84.31942244     2.85652444
 Q    578  68  32     2.966990392537   140.14203063   220.98948541
 Q    579 578  68     1.583991847042    25.52471464   191.69468010
 Q     46  44   6     3.934489683164    80.28799749   232.62940427
 Q    581  46  44     3.011905720133   129.62366967    81.39890651
 Q    581  46  44     1.620543457901   145.35587609   104.50178837
 Q    139 138 137     3.687726834314   110.84558382   235.36934218
 Q    584 139 138     3.111168800684   153.20769060   169.63368104
 Q    585 584 139     1.654131160661    21.82632607   192.40563225
 Q    260 144 143     4.366739634955   136.87232205    72.45894042
 Q    587 260 144     2.855738227426    70.05838734   314.75296163
 Q    588 587 260     1.564483255226    25.67213781   334.05520161
 Q    352 350 107     3.657828415269    87.23957131   149.91710622
 Q    590 352 350     3.016822153412   140.56965230    63.66550610
 Q    590 352 350     1.619110470173   161.45147506    86.18735353
 Q    108 107  30     3.702754288594   115.58560650   229.01253333
 Q    593 108 107     2.827904285903    89.68149180   104.29987647
 Q    593 108 107     1.558766349257    88.46838389   129.96109103
 Q    375 374 155     4.844264198932   120.24929381   183.13126196
 Q    596 375 374     2.870456053366   100.89082520   253.65092568
 Q    597 596 375     1.580267590459    25.61445517   335.49531169
 Q    421 419 284     4.259268317623    98.09476644   257.17626231
 Q    599 421 419     2.763720432981   150.99140567   156.44746928
 Q    600 599 421     1.505270957153    26.14092041   161.62199877
 Q    328 327 326     3.754044534677   102.92987466   139.97862520
 Q    602 328 327     2.896340529963   136.86806564    78.36191349
 Q    602 328 327     1.563569954941   161.63816767    85.42332662
 Q    556 555 554     3.770039158173    99.69826897   236.57682469
 Q    605 556 555     3.105654372863   172.26962450    19.74670164
 Q    606 605 556     1.658873889740    22.38125527   216.32971291
 Q    321 320 244     4.527383139349   101.08707642   334.56972599
 Q    608 321 320     2.754206959946    85.36273754   231.60938536
 Q    609 608 321     1.536848170515    26.96950174   295.42238644
 Q    308  51  50     4.298742762411    57.94655266   278.59997015
 Q    611 308  51     2.888562453583   110.61211194   249.72412612
 Q    612 611 308     1.586244716688    24.65614423    43.33814459
 Q    140 130 128     4.508056456916   122.23955841    84.06289241
 Q    614 140 130     2.969035804758   130.98073039   108.13147876
 Q    614 140 130     1.616792960900   152.20949384    88.75131730
 Q    175 174 173     4.540693788703    90.70418228   234.59710619
 Q    617 175 174     2.913428232966    87.05077080   276.04196997
 Q    617 175 174     1.584893379185   109.90777300   282.74213483

---------------------
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 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
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

-------------------------
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 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
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

-------------------------------------
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 final085.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    619
Number of basis functions                   ...   3092
Number of shells                            ...   1236
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            ...   2747
   # of shells in Aux-J                     ...    965
   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 = 1236
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 1002
Organizing shell pair data                  ... done (  3.3 sec)
Shell pair information
Total number of shell pairs                 ...    764466
Shell pairs after pre-screening             ...    306866
Total number of primitive shell pairs       ...   1075656
Primitive shell pairs kept                  ...    364041
          la=0 lb=0:  81174 shell pairs
          la=1 lb=0:  88447 shell pairs
          la=1 lb=1:  24021 shell pairs
          la=2 lb=0:  45754 shell pairs
          la=2 lb=1:  25952 shell pairs
          la=2 lb=2:   6806 shell pairs
          la=3 lb=0:  17862 shell pairs
          la=3 lb=1:  10392 shell pairs
          la=3 lb=2:   5338 shell pairs
          la=3 lb=3:   1120 shell pairs

Calculating one electron integrals          ... done (  1.7 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6562.872865929705 Eh

SHARK setup successfully completed in  10.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 429.1 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2747
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final085.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  380
 Basis Dimension        Dim             .... 2858
 Nuclear Repulsion      ENuc            ....   6562.8728659297 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                        ... 9.691e-07
Time for diagonalization                   ...    1.300 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.549 sec
Total time needed                          ...    2.902 sec

Time for model grid setup =    2.277 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 (   3.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    379.963971249
     EX              =   -329.926737977
     EC              =    -13.012327852
     EX+EC           =   -342.939065829
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.5 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   9.4 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   487390
Total number of batches                      ...     7802
Average number of points per batch           ...       62
Average number of grid points per atom       ...      787
Time for grid setup =    7.786 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                  ...    61798
Total number of batches                      ...     1197
Average number of points per batch           ...       51
Average number of grid points per atom       ...      100
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                  ...   134456
Total number of batches                      ...     2284
Average number of points per batch           ...       58
Average number of grid points per atom       ...      217
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                  ...   287188
Total number of batches                      ...     4665
Average number of points per batch           ...       61
Average number of grid points per atom       ...      464
UseSFitting                                  ... on

Time for X-Grid setup             =   15.604 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.230 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2990.9994447471   0.000000000000 2.78999134  0.00207331  0.3939605 0.7000
  1  -2992.6847582603  -1.685313513219 2.10904269  0.00153820  0.1531899 0.7000
                               ***Turning on DIIS***
  2  -2993.2241863191  -0.539428058748 0.92164029  0.00093992  0.0349185 0.0000
  3  -2994.1920828592  -0.967896540139 1.97150938  0.00141362  0.0901679 0.0000
  4  -2994.3753944008  -0.183311541573 0.41861960  0.00031937  0.0169369 0.0000
  5  -2994.3816209180  -0.006226517203 0.15514015  0.00010505  0.0049553 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  -2994.38202450  -0.0004035786  0.000173  0.000173  0.030617  0.000027
               *** Restarting incremental Fock matrix formation ***
  7  -2994.38216521  -0.0001407119  0.000080  0.000221  0.048642  0.000054
  8  -2994.38216776  -0.0000025551  0.000095  0.000069  0.018097  0.000015
  9  -2994.38217428  -0.0000065172  0.000019  0.000045  0.006042  0.000013
 10  -2994.38217442  -0.0000001351  0.000019  0.000013  0.008213  0.000005
 11  -2994.38217473  -0.0000003134  0.000003  0.000009  0.011828  0.000010
 12  -2994.38217468   0.0000000477  0.000003  0.000003  0.029538  0.000018
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  13 CYCLES          *
               *****************************************************

Old exchange energy                            =    -67.064000789 Eh
New exchange energy                            =    -67.063882486 Eh
Exchange energy change after final integration =      0.000118303 Eh
Total energy after final integration           =  -2994.382056284 Eh
Final COS-X integration done in                =   114.059 sec

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

Total Energy       :        -2994.38205628 Eh          -81481.27818 eV

Components:
Nuclear Repulsion  :         6562.87286593 Eh          178584.84976 eV
Electronic Energy  :        -9557.25492221 Eh         -260066.12794 eV
One Electron Energy:       -17313.26992110 Eh         -471118.02573 eV
Two Electron Energy:         7756.01499889 Eh          211051.89779 eV
Max COSX asymmetry :            0.00002229 Eh               0.00061 eV

Virial components:
Potential Energy   :        -5810.28383101 Eh         -158105.86099 eV
Kinetic Energy     :         2815.90177473 Eh           76624.58281 eV
Virial Ratio       :            2.06338299


DFT components:
N(Alpha)           :      189.999714688116 electrons
N(Beta)            :      189.999714688116 electrons
N(Total)           :      379.999429376232 electrons
E(X)               :     -267.125079057241 Eh       
E(C)               :      -15.426954347962 Eh       
E(XC)              :     -282.552033405203 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    9.4367e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.2172e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9552e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1998e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2025e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final085.orca.gbw) ****
             **** DENSITY final085.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final085.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final085.orca.gbw) ****
             **** DENSITY final085.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.184426      -522.0348 
   1   2.0000     -19.182578      -521.9845 
   2   2.0000     -19.175363      -521.7881 
   3   2.0000     -19.173682      -521.7424 
   4   2.0000     -19.172096      -521.6993 
   5   2.0000     -19.167425      -521.5722 
   6   2.0000     -19.166431      -521.5451 
   7   2.0000     -19.163641      -521.4692 
   8   2.0000     -19.161380      -521.4077 
   9   2.0000     -19.161282      -521.4050 
  10   2.0000     -19.158682      -521.3342 
  11   2.0000     -19.157338      -521.2977 
  12   2.0000     -19.156821      -521.2836 
  13   2.0000     -19.156705      -521.2804 
  14   2.0000     -19.154995      -521.2339 
  15   2.0000     -19.154392      -521.2175 
  16   2.0000     -19.153276      -521.1871 
  17   2.0000     -19.152582      -521.1682 
  18   2.0000     -19.152062      -521.1541 
  19   2.0000     -19.149609      -521.0874 
  20   2.0000     -19.149240      -521.0773 
  21   2.0000     -19.148218      -521.0495 
  22   2.0000     -19.147550      -521.0313 
  23   2.0000     -19.147455      -521.0287 
  24   2.0000     -19.145599      -520.9782 
  25   2.0000     -19.145555      -520.9770 
  26   2.0000     -19.144958      -520.9608 
  27   2.0000     -19.142670      -520.8985 
  28   2.0000     -19.141757      -520.8737 
  29   2.0000     -19.138433      -520.7832 
  30   2.0000     -19.137971      -520.7707 
  31   2.0000     -19.133326      -520.6443 
  32   2.0000     -19.130293      -520.5617 
  33   2.0000     -19.117339      -520.2092 
  34   2.0000     -19.115612      -520.1622 
  35   2.0000     -10.239256      -278.6243 
  36   2.0000     -10.234351      -278.4908 
  37   2.0000     -10.189520      -277.2709 
  38   2.0000     -10.182784      -277.0876 
  39   2.0000      -1.081076       -29.4176 
  40   2.0000      -1.073097       -29.2005 
  41   2.0000      -1.068049       -29.0631 
  42   2.0000      -1.059107       -28.8198 
  43   2.0000      -1.057485       -28.7756 
  44   2.0000      -1.056084       -28.7375 
  45   2.0000      -1.054855       -28.7041 
  46   2.0000      -1.053605       -28.6700 
  47   2.0000      -1.050095       -28.5745 
  48   2.0000      -1.047028       -28.4911 
  49   2.0000      -1.044624       -28.4257 
  50   2.0000      -1.041832       -28.3497 
  51   2.0000      -1.041162       -28.3314 
  52   2.0000      -1.041011       -28.3273 
  53   2.0000      -1.040202       -28.3053 
  54   2.0000      -1.039994       -28.2997 
  55   2.0000      -1.035827       -28.1863 
  56   2.0000      -1.035575       -28.1794 
  57   2.0000      -1.034893       -28.1609 
  58   2.0000      -1.033565       -28.1247 
  59   2.0000      -1.032887       -28.1063 
  60   2.0000      -1.031836       -28.0777 
  61   2.0000      -1.029988       -28.0274 
  62   2.0000      -1.026447       -27.9311 
  63   2.0000      -1.024670       -27.8827 
  64   2.0000      -1.023850       -27.8604 
  65   2.0000      -1.023302       -27.8455 
  66   2.0000      -1.019150       -27.7325 
  67   2.0000      -1.018432       -27.7130 
  68   2.0000      -1.018121       -27.7045 
  69   2.0000      -1.015225       -27.6257 
  70   2.0000      -1.010060       -27.4851 
  71   2.0000      -1.000225       -27.2175 
  72   2.0000      -0.999040       -27.1852 
  73   2.0000      -0.993488       -27.0342 
  74   2.0000      -0.796770       -21.6812 
  75   2.0000      -0.733326       -19.9548 
  76   2.0000      -0.645474       -17.5642 
  77   2.0000      -0.595711       -16.2101 
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 1406   0.0000       2.415689        65.7342 
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 1408   0.0000       2.420477        65.8645 
 1409   0.0000       2.421330        65.8877 
 1410   0.0000       2.422855        65.9292 
 1411   0.0000       2.424205        65.9660 
 1412   0.0000       2.426468        66.0275 
 1413   0.0000       2.429795        66.1181 
 1414   0.0000       2.431557        66.1660 
 1415   0.0000       2.436219        66.2929 
 1416   0.0000       2.437558        66.3293 
 1417   0.0000       2.439200        66.3740 
 1418   0.0000       2.442066        66.4520 
 1419   0.0000       2.445548        66.5467 
 1420   0.0000       2.446326        66.5679 
 1421   0.0000       2.449212        66.6464 
 1422   0.0000       2.451052        66.6965 
 1423   0.0000       2.454694        66.7956 
 1424   0.0000       2.456617        66.8479 
 1425   0.0000       2.461390        66.9778 
 1426   0.0000       2.462654        67.0122 
 1427   0.0000       2.463209        67.0273 
 1428   0.0000       2.465682        67.0946 
 1429   0.0000       2.468092        67.1602 
 1430   0.0000       2.469083        67.1872 
 1431   0.0000       2.474616        67.3377 
 1432   0.0000       2.476181        67.3803 
 1433   0.0000       2.481641        67.5289 
 1434   0.0000       2.482439        67.5506 
 1435   0.0000       2.483701        67.5849 
 1436   0.0000       2.486296        67.6556 
 1437   0.0000       2.488094        67.7045 
 1438   0.0000       2.491348        67.7930 
 1439   0.0000       2.494404        67.8762 
 1440   0.0000       2.496561        67.9349 
 1441   0.0000       2.497551        67.9618 
 1442   0.0000       2.498895        67.9984 
 1443   0.0000       2.503684        68.1287 
 1444   0.0000       2.505115        68.1677 
 1445   0.0000       2.507301        68.2271 
 1446   0.0000       2.509745        68.2936 
 1447   0.0000       2.515182        68.4416 
 1448   0.0000       2.516553        68.4789 
 1449   0.0000       2.520748        68.5931 
 1450   0.0000       2.523625        68.6713 
 1451   0.0000       2.527410        68.7743 
 1452   0.0000       2.528307        68.7987 
 1453   0.0000       2.528701        68.8094 
 1454   0.0000       2.535725        69.0006 
 1455   0.0000       2.536613        69.0247 
 1456   0.0000       2.538416        69.0738 
 1457   0.0000       2.542342        69.1806 
 1458   0.0000       2.545847        69.2760 
 1459   0.0000       2.548790        69.3561 
 1460   0.0000       2.548929        69.3599 
 1461   0.0000       2.550928        69.4143 
 1462   0.0000       2.559973        69.6604 
 1463   0.0000       2.561528        69.7027 
 1464   0.0000       2.565632        69.8144 
 1465   0.0000       2.566308        69.8328 
 1466   0.0000       2.569090        69.9085 
 1467   0.0000       2.572055        69.9892 
 1468   0.0000       2.578147        70.1549 
 1469   0.0000       2.579339        70.1874 
 1470   0.0000       2.581864        70.2561 
 1471   0.0000       2.582666        70.2779 
 1472   0.0000       2.586700        70.3877 
 1473   0.0000       2.588534        70.4376 
 1474   0.0000       2.591377        70.5150 
 1475   0.0000       2.594750        70.6067 
 1476   0.0000       2.600266        70.7568 
 1477   0.0000       2.604934        70.8838 
 1478   0.0000       2.609175        70.9993 
 1479   0.0000       2.612246        71.0828 
 1480   0.0000       2.614893        71.1549 
 1481   0.0000       2.619087        71.2690 
 1482   0.0000       2.622984        71.3750 
 1483   0.0000       2.624626        71.4197 
 1484   0.0000       2.626372        71.4672 
 1485   0.0000       2.629673        71.5570 
 1486   0.0000       2.634361        71.6846 
 1487   0.0000       2.638915        71.8085 
 1488   0.0000       2.640646        71.8556 
 1489   0.0000       2.643457        71.9321 
 1490   0.0000       2.645885        71.9982 
 1491   0.0000       2.650951        72.1360 
 1492   0.0000       2.652865        72.1881 
 1493   0.0000       2.659322        72.3638 
 1494   0.0000       2.663716        72.4834 
 1495   0.0000       2.665285        72.5261 
 1496   0.0000       2.668501        72.6136 
 1497   0.0000       2.668960        72.6261 
 1498   0.0000       2.673962        72.7622 
 1499   0.0000       2.677618        72.8617 
 1500   0.0000       2.681546        72.9686 
 1501   0.0000       2.682647        72.9985 
 1502   0.0000       2.686153        73.0939 
 1503   0.0000       2.694518        73.3216 
 1504   0.0000       2.696930        73.3872 
 1505   0.0000       2.700064        73.4725 
 1506   0.0000       2.703004        73.5525 
 1507   0.0000       2.707055        73.6627 
 1508   0.0000       2.717249        73.9401 
 1509   0.0000       2.721628        74.0593 
 1510   0.0000       2.723930        74.1219 
 1511   0.0000       2.727427        74.2171 
 1512   0.0000       2.733879        74.3926 
 1513   0.0000       2.740994        74.5862 
 1514   0.0000       2.742231        74.6199 
 1515   0.0000       2.746891        74.7467 
 1516   0.0000       2.750793        74.8529 
 1517   0.0000       2.755698        74.9864 
 1518   0.0000       2.761535        75.1452 
 1519   0.0000       2.771509        75.4166 
 1520   0.0000       2.774718        75.5039 
 1521   0.0000       2.783168        75.7339 
 1522   0.0000       2.787976        75.8647 
 1523   0.0000       2.791773        75.9680 
 1524   0.0000       2.796791        76.1045 
 1525   0.0000       2.797867        76.1338 
 1526   0.0000       2.810203        76.4695 
 1527   0.0000       2.811232        76.4975 
 1528   0.0000       2.821166        76.7678 
 1529   0.0000       2.829497        76.9945 
 1530   0.0000       2.830774        77.0293 
 1531   0.0000       2.832665        77.0807 
 1532   0.0000       2.846332        77.4526 
 1533   0.0000       2.850836        77.5752 
 1534   0.0000       2.857846        77.7659 
 1535   0.0000       2.870776        78.1178 
 1536   0.0000       2.877960        78.3133 
 1537   0.0000       2.882590        78.4393 
 1538   0.0000       2.900175        78.9178 
 1539   0.0000       2.901844        78.9632 
 1540   0.0000       2.914931        79.3193 
 1541   0.0000       2.920745        79.4775 
 1542   0.0000       2.948047        80.2204 
 1543   0.0000       2.956627        80.4539 
 1544   0.0000       2.968343        80.7727 
 1545   0.0000       2.981275        81.1246 
 1546   0.0000       3.002832        81.7112 
 1547   0.0000       3.007206        81.8302 
 1548   0.0000       3.025673        82.3327 
 1549   0.0000       3.037748        82.6613 
 1550   0.0000       3.053456        83.0888 
 1551   0.0000       3.055078        83.1329 
 1552   0.0000       3.074300        83.6560 
 1553   0.0000       3.079359        83.7936 
 1554   0.0000       3.122018        84.9544 
 1555   0.0000       3.134926        85.3057 
 1556   0.0000       3.147798        85.6559 
 1557   0.0000       3.160866        86.0115 
 1558   0.0000       3.166513        86.1652 
 1559   0.0000       3.184203        86.6466 
 1560   0.0000       3.193175        86.8907 
 1561   0.0000       3.205247        87.2192 
 1562   0.0000       3.216557        87.5270 
 1563   0.0000       3.224884        87.7536 
 1564   0.0000       3.231826        87.9424 
 1565   0.0000       3.234971        88.0280 
 1566   0.0000       3.241291        88.2000 
 1567   0.0000       3.247723        88.3750 
 1568   0.0000       3.253421        88.5301 
 1569   0.0000       3.259564        88.6972 
 1570   0.0000       3.263791        88.8123 
 1571   0.0000       3.268138        88.9306 
 1572   0.0000       3.273661        89.0809 
 1573   0.0000       3.276518        89.1586 
 1574   0.0000       3.285174        89.3941 
 1575   0.0000       3.291831        89.5753 
 1576   0.0000       3.297667        89.7341 
 1577   0.0000       3.299920        89.7954 
 1578   0.0000       3.303898        89.9036 
 1579   0.0000       3.306723        89.9805 
 1580   0.0000       3.309728        90.0623 
 1581   0.0000       3.314959        90.2046 
 1582   0.0000       3.318178        90.2922 
 1583   0.0000       3.320987        90.3687 
 1584   0.0000       3.322457        90.4086 
 1585   0.0000       3.323910        90.4482 
 1586   0.0000       3.325558        90.4930 
 1587   0.0000       3.327070        90.5342 
 1588   0.0000       3.332050        90.6697 
 1589   0.0000       3.332387        90.6789 
 1590   0.0000       3.336071        90.7791 
 1591   0.0000       3.342122        90.9438 
 1592   0.0000       3.345397        91.0329 
 1593   0.0000       3.347928        91.1017 
 1594   0.0000       3.349806        91.1529 
 1595   0.0000       3.353939        91.2653 
 1596   0.0000       3.355627        91.3112 
 1597   0.0000       3.361466        91.4701 
 1598   0.0000       3.364012        91.5394 
 1599   0.0000       3.366435        91.6053 
 1600   0.0000       3.372539        91.7714 
 1601   0.0000       3.378834        91.9428 
 1602   0.0000       3.382061        92.0306 
 1603   0.0000       3.385493        92.1240 
 1604   0.0000       3.388234        92.1985 
 1605   0.0000       3.388901        92.2167 
 1606   0.0000       3.393303        92.3365 
 1607   0.0000       3.395450        92.3949 
 1608   0.0000       3.398686        92.4829 
 1609   0.0000       3.403729        92.6202 
 1610   0.0000       3.404670        92.6458 
 1611   0.0000       3.409863        92.7871 
 1612   0.0000       3.411605        92.8345 
 1613   0.0000       3.413637        92.8898 
 1614   0.0000       3.415717        92.9464 
 1615   0.0000       3.420604        93.0794 
 1616   0.0000       3.423378        93.1548 
 1617   0.0000       3.427401        93.2643 
 1618   0.0000       3.430678        93.3535 
 1619   0.0000       3.433745        93.4369 
 1620   0.0000       3.438313        93.5613 
 1621   0.0000       3.442201        93.6670 
 1622   0.0000       3.444719        93.7356 
 1623   0.0000       3.445911        93.7680 
 1624   0.0000       3.448429        93.8365 
 1625   0.0000       3.451948        93.9323 
 1626   0.0000       3.455161        94.0197 
 1627   0.0000       3.455326        94.0242 
 1628   0.0000       3.457182        94.0747 
 1629   0.0000       3.459595        94.1404 
 1630   0.0000       3.462819        94.2281 
 1631   0.0000       3.464644        94.2777 
 1632   0.0000       3.468384        94.3795 
 1633   0.0000       3.471294        94.4587 
 1634   0.0000       3.474641        94.5498 
 1635   0.0000       3.477355        94.6236 
 1636   0.0000       3.480048        94.6969 
 1637   0.0000       3.484491        94.8178 
 1638   0.0000       3.485958        94.8577 
 1639   0.0000       3.486132        94.8625 
 1640   0.0000       3.487227        94.8923 
 1641   0.0000       3.491581        95.0107 
 1642   0.0000       3.492338        95.0313 
 1643   0.0000       3.495211        95.1095 
 1644   0.0000       3.499222        95.2187 
 1645   0.0000       3.501028        95.2678 
 1646   0.0000       3.504743        95.3689 
 1647   0.0000       3.506682        95.4217 
 1648   0.0000       3.509403        95.4957 
 1649   0.0000       3.513678        95.6120 
 1650   0.0000       3.514331        95.6298 
 1651   0.0000       3.518412        95.7409 
 1652   0.0000       3.519851        95.7800 
 1653   0.0000       3.521085        95.8136 
 1654   0.0000       3.525753        95.9406 
 1655   0.0000       3.528800        96.0235 
 1656   0.0000       3.531590        96.0995 
 1657   0.0000       3.533567        96.1532 
 1658   0.0000       3.537159        96.2510 
 1659   0.0000       3.538724        96.2936 
 1660   0.0000       3.541249        96.3623 
 1661   0.0000       3.543606        96.4264 
 1662   0.0000       3.544402        96.4481 
 1663   0.0000       3.547273        96.5262 
 1664   0.0000       3.548934        96.5714 
 1665   0.0000       3.551528        96.6420 
 1666   0.0000       3.555250        96.7433 
 1667   0.0000       3.557167        96.7954 
 1668   0.0000       3.558289        96.8260 
 1669   0.0000       3.563660        96.9721 
 1670   0.0000       3.564782        97.0026 
 1671   0.0000       3.567502        97.0767 
 1672   0.0000       3.570779        97.1658 
 1673   0.0000       3.573841        97.2492 
 1674   0.0000       3.575273        97.2881 
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 1676   0.0000       3.580915        97.4416 
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 1683   0.0000       3.603660        98.0606 
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 1685   0.0000       3.607420        98.1629 
 1686   0.0000       3.608411        98.1899 
 1687   0.0000       3.611135        98.2640 
 1688   0.0000       3.616447        98.4085 
 1689   0.0000       3.619578        98.4937 
 1690   0.0000       3.622208        98.5653 
 1691   0.0000       3.625195        98.6466 
 1692   0.0000       3.628975        98.7494 
 1693   0.0000       3.630272        98.7847 
 1694   0.0000       3.631430        98.8162 
 1695   0.0000       3.633464        98.8716 
 1696   0.0000       3.636188        98.9457 
 1697   0.0000       3.638955        99.0210 
 1698   0.0000       3.645108        99.1884 
 1699   0.0000       3.647425        99.2515 
 1700   0.0000       3.650677        99.3400 
 1701   0.0000       3.651907        99.3734 
 1702   0.0000       3.656575        99.5005 
 1703   0.0000       3.657972        99.5385 
 1704   0.0000       3.661012        99.6212 
 1705   0.0000       3.662154        99.6523 
 1706   0.0000       3.666791        99.7785 
 1707   0.0000       3.667273        99.7916 
 1708   0.0000       3.670805        99.8877 
 1709   0.0000       3.672230        99.9265 
 1710   0.0000       3.675344       100.0112 
 1711   0.0000       3.679383       100.1211 
 1712   0.0000       3.680900       100.1624 
 1713   0.0000       3.683233       100.2259 
 1714   0.0000       3.684333       100.2558 
 1715   0.0000       3.685889       100.2981 
 1716   0.0000       3.693520       100.5058 
 1717   0.0000       3.694791       100.5404 
 1718   0.0000       3.695866       100.5696 
 1719   0.0000       3.698399       100.6386 
 1720   0.0000       3.701086       100.7117 
 1721   0.0000       3.702032       100.7374 
 1722   0.0000       3.704003       100.7911 
 1723   0.0000       3.706046       100.8466 
 1724   0.0000       3.711695       101.0004 
 1725   0.0000       3.713347       101.0453 
 1726   0.0000       3.714164       101.0675 
 1727   0.0000       3.718927       101.1971 
 1728   0.0000       3.720636       101.2437 
 1729   0.0000       3.722204       101.2863 
 1730   0.0000       3.727518       101.4309 
 1731   0.0000       3.728157       101.4483 
 1732   0.0000       3.733740       101.6002 
 1733   0.0000       3.734936       101.6328 
 1734   0.0000       3.737342       101.6983 
 1735   0.0000       3.741859       101.8212 
 1736   0.0000       3.746849       101.9569 
 1737   0.0000       3.749750       102.0359 
 1738   0.0000       3.755620       102.1956 
 1739   0.0000       3.756171       102.2106 
 1740   0.0000       3.758995       102.2874 
 1741   0.0000       3.760630       102.3320 
 1742   0.0000       3.766238       102.4845 
 1743   0.0000       3.766740       102.4982 
 1744   0.0000       3.773008       102.6688 
 1745   0.0000       3.773385       102.6790 
 1746   0.0000       3.780477       102.8720 
 1747   0.0000       3.782730       102.9333 
 1748   0.0000       3.783845       102.9637 
 1749   0.0000       3.784706       102.9871 
 1750   0.0000       3.788792       103.0983 
 1751   0.0000       3.792804       103.2074 
 1752   0.0000       3.794146       103.2440 
 1753   0.0000       3.796647       103.3120 
 1754   0.0000       3.801027       103.4312 
 1755   0.0000       3.802761       103.4784 
 1756   0.0000       3.806103       103.5693 
 1757   0.0000       3.808446       103.6331 
 1758   0.0000       3.810973       103.7018 
 1759   0.0000       3.814068       103.7861 
 1760   0.0000       3.816095       103.8412 
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 1762   0.0000       3.821472       103.9876 
 1763   0.0000       3.822452       104.0142 
 1764   0.0000       3.829331       104.2014 
 1765   0.0000       3.830546       104.2344 
 1766   0.0000       3.833519       104.3154 
 1767   0.0000       3.834611       104.3451 
 1768   0.0000       3.838024       104.4380 
 1769   0.0000       3.840684       104.5103 
 1770   0.0000       3.842263       104.5533 
 1771   0.0000       3.843896       104.5977 
 1772   0.0000       3.845909       104.6525 
 1773   0.0000       3.850616       104.7806 
 1774   0.0000       3.853159       104.8498 
 1775   0.0000       3.856179       104.9320 
 1776   0.0000       3.857721       104.9739 
 1777   0.0000       3.860551       105.0509 
 1778   0.0000       3.863830       105.1402 
 1779   0.0000       3.865136       105.1757 
 1780   0.0000       3.866984       105.2260 
 1781   0.0000       3.867903       105.2510 
 1782   0.0000       3.872066       105.3643 
 1783   0.0000       3.876071       105.4732 
 1784   0.0000       3.876974       105.4978 
 1785   0.0000       3.877584       105.5144 
 1786   0.0000       3.881424       105.6189 
 1787   0.0000       3.883848       105.6849 
 1788   0.0000       3.887328       105.7796 
 1789   0.0000       3.888521       105.8120 
 1790   0.0000       3.890761       105.8730 
 1791   0.0000       3.893701       105.9530 
 1792   0.0000       3.894758       105.9818 
 1793   0.0000       3.897480       106.0558 
 1794   0.0000       3.898617       106.0867 
 1795   0.0000       3.899921       106.1222 
 1796   0.0000       3.901598       106.1679 
 1797   0.0000       3.905856       106.2838 
 1798   0.0000       3.908585       106.3580 
 1799   0.0000       3.909729       106.3891 
 1800   0.0000       3.911485       106.4369 
 1801   0.0000       3.911823       106.4461 
 1802   0.0000       3.914127       106.5088 
 1803   0.0000       3.917418       106.5984 
 1804   0.0000       3.919267       106.6487 
 1805   0.0000       3.920854       106.6919 
 1806   0.0000       3.922923       106.7482 
 1807   0.0000       3.925628       106.8218 
 1808   0.0000       3.926862       106.8554 
 1809   0.0000       3.929516       106.9276 
 1810   0.0000       3.932055       106.9967 
 1811   0.0000       3.935034       107.0777 
 1812   0.0000       3.936703       107.1231 
 1813   0.0000       3.938068       107.1603 
 1814   0.0000       3.940938       107.2384 
 1815   0.0000       3.944370       107.3318 
 1816   0.0000       3.945483       107.3621 
 1817   0.0000       3.947103       107.4061 
 1818   0.0000       3.950004       107.4851 
 1819   0.0000       3.951446       107.5243 
 1820   0.0000       3.953701       107.5857 
 1821   0.0000       3.955581       107.6368 
 1822   0.0000       3.958763       107.7234 
 1823   0.0000       3.960575       107.7727 
 1824   0.0000       3.961836       107.8070 
 1825   0.0000       3.963733       107.8587 
 1826   0.0000       3.967077       107.9497 
 1827   0.0000       3.969949       108.0278 
 1828   0.0000       3.972554       108.0987 
 1829   0.0000       3.973659       108.1287 
 1830   0.0000       3.976158       108.1968 
 1831   0.0000       3.977003       108.2198 
 1832   0.0000       3.978153       108.2510 
 1833   0.0000       3.979800       108.2959 
 1834   0.0000       3.981088       108.3309 
 1835   0.0000       3.983856       108.4062 
 1836   0.0000       3.985144       108.4413 
 1837   0.0000       3.988421       108.5305 
 1838   0.0000       3.990955       108.5994 
 1839   0.0000       3.993071       108.6570 
 1840   0.0000       3.994104       108.6851 
 1841   0.0000       3.995478       108.7225 
 1842   0.0000       3.998498       108.8047 
 1843   0.0000       4.000227       108.8517 
 1844   0.0000       4.003431       108.9389 
 1845   0.0000       4.004148       108.9584 
 1846   0.0000       4.006198       109.0142 
 1847   0.0000       4.007869       109.0597 
 1848   0.0000       4.009628       109.1075 
 1849   0.0000       4.011628       109.1619 
 1850   0.0000       4.013309       109.2077 
 1851   0.0000       4.014301       109.2347 
 1852   0.0000       4.016537       109.2955 
 1853   0.0000       4.017032       109.3090 
 1854   0.0000       4.019755       109.3831 
 1855   0.0000       4.021768       109.4379 
 1856   0.0000       4.023974       109.4979 
 1857   0.0000       4.024146       109.5026 
 1858   0.0000       4.026318       109.5617 
 1859   0.0000       4.028560       109.6227 
 1860   0.0000       4.029689       109.6534 
 1861   0.0000       4.031762       109.7098 
 1862   0.0000       4.033089       109.7459 
 1863   0.0000       4.033840       109.7664 
 1864   0.0000       4.034471       109.7835 
 1865   0.0000       4.038546       109.8944 
 1866   0.0000       4.040565       109.9494 
 1867   0.0000       4.043203       110.0212 
 1868   0.0000       4.044625       110.0598 
 1869   0.0000       4.046891       110.1215 
 1870   0.0000       4.049363       110.1888 
 1871   0.0000       4.051260       110.2404 
 1872   0.0000       4.054109       110.3179 
 1873   0.0000       4.056153       110.3735 
 1874   0.0000       4.058069       110.4257 
 1875   0.0000       4.059564       110.4664 
 1876   0.0000       4.061910       110.5302 
 1877   0.0000       4.064359       110.5968 
 1878   0.0000       4.067980       110.6954 
 1879   0.0000       4.068542       110.7107 
 1880   0.0000       4.070650       110.7680 
 1881   0.0000       4.071336       110.7867 
 1882   0.0000       4.075035       110.8873 
 1883   0.0000       4.076342       110.9229 
 1884   0.0000       4.078131       110.9716 
 1885   0.0000       4.079715       111.0147 
 1886   0.0000       4.083002       111.1041 
 1887   0.0000       4.084379       111.1416 
 1888   0.0000       4.087169       111.2175 
 1889   0.0000       4.089660       111.2853 
 1890   0.0000       4.092562       111.3643 
 1891   0.0000       4.093499       111.3898 
 1892   0.0000       4.096427       111.4694 
 1893   0.0000       4.096997       111.4850 
 1894   0.0000       4.102066       111.6229 
 1895   0.0000       4.104514       111.6895 
 1896   0.0000       4.105684       111.7213 
 1897   0.0000       4.106887       111.7541 
 1898   0.0000       4.107348       111.7666 
 1899   0.0000       4.109860       111.8350 
 1900   0.0000       4.112010       111.8935 
 1901   0.0000       4.114205       111.9532 
 1902   0.0000       4.116122       112.0054 
 1903   0.0000       4.119736       112.1037 
 1904   0.0000       4.121034       112.1390 
 1905   0.0000       4.122485       112.1785 
 1906   0.0000       4.124995       112.2468 
 1907   0.0000       4.126738       112.2942 
 1908   0.0000       4.130055       112.3845 
 1909   0.0000       4.131474       112.4231 
 1910   0.0000       4.133223       112.4707 
 1911   0.0000       4.134746       112.5121 
 1912   0.0000       4.139425       112.6395 
 1913   0.0000       4.141682       112.7009 
 1914   0.0000       4.142590       112.7256 
 1915   0.0000       4.144643       112.7815 
 1916   0.0000       4.146438       112.8303 
 1917   0.0000       4.148628       112.8899 
 1918   0.0000       4.152419       112.9931 
 1919   0.0000       4.154353       113.0457 
 1920   0.0000       4.156845       113.1135 
 1921   0.0000       4.160955       113.2253 
 1922   0.0000       4.162422       113.2653 
 1923   0.0000       4.164069       113.3101 
 1924   0.0000       4.165457       113.3479 
 1925   0.0000       4.168668       113.4352 
 1926   0.0000       4.171420       113.5101 
 1927   0.0000       4.172336       113.5350 
 1928   0.0000       4.174256       113.5873 
 1929   0.0000       4.177448       113.6742 
 1930   0.0000       4.178174       113.6939 
 1931   0.0000       4.181299       113.7789 
 1932   0.0000       4.182747       113.8183 
 1933   0.0000       4.184502       113.8661 
 1934   0.0000       4.186838       113.9297 
 1935   0.0000       4.190189       114.0208 
 1936   0.0000       4.193409       114.1085 
 1937   0.0000       4.194210       114.1303 
 1938   0.0000       4.198724       114.2531 
 1939   0.0000       4.200838       114.3106 
 1940   0.0000       4.203856       114.3927 
 1941   0.0000       4.204555       114.4117 
 1942   0.0000       4.207830       114.5009 
 1943   0.0000       4.209305       114.5410 
 1944   0.0000       4.209850       114.5558 
 1945   0.0000       4.213768       114.6625 
 1946   0.0000       4.217754       114.7709 
 1947   0.0000       4.218111       114.7806 
 1948   0.0000       4.219093       114.8073 
 1949   0.0000       4.222046       114.8877 
 1950   0.0000       4.224123       114.9442 
 1951   0.0000       4.225300       114.9763 
 1952   0.0000       4.229608       115.0935 
 1953   0.0000       4.231922       115.1564 
 1954   0.0000       4.232793       115.1802 
 1955   0.0000       4.238994       115.3489 
 1956   0.0000       4.239953       115.3750 
 1957   0.0000       4.243720       115.4775 
 1958   0.0000       4.246542       115.5543 
 1959   0.0000       4.248940       115.6195 
 1960   0.0000       4.252148       115.7068 
 1961   0.0000       4.252855       115.7261 
 1962   0.0000       4.257887       115.8630 
 1963   0.0000       4.261260       115.9548 
 1964   0.0000       4.262193       115.9802 
 1965   0.0000       4.263514       116.0161 
 1966   0.0000       4.266177       116.0886 
 1967   0.0000       4.267627       116.1280 
 1968   0.0000       4.269718       116.1849 
 1969   0.0000       4.273661       116.2922 
 1970   0.0000       4.273840       116.2971 
 1971   0.0000       4.275494       116.3421 
 1972   0.0000       4.276560       116.3711 
 1973   0.0000       4.285116       116.6039 
 1974   0.0000       4.285728       116.6206 
 1975   0.0000       4.287939       116.6807 
 1976   0.0000       4.291059       116.7656 
 1977   0.0000       4.295171       116.8776 
 1978   0.0000       4.299167       116.9863 
 1979   0.0000       4.301746       117.0565 
 1980   0.0000       4.304336       117.1269 
 1981   0.0000       4.305675       117.1634 
 1982   0.0000       4.308826       117.2491 
 1983   0.0000       4.313032       117.3636 
 1984   0.0000       4.315186       117.4222 
 1985   0.0000       4.319773       117.5470 
 1986   0.0000       4.322590       117.6236 
 1987   0.0000       4.324373       117.6722 
 1988   0.0000       4.328428       117.7825 
 1989   0.0000       4.332567       117.8952 
 1990   0.0000       4.335102       117.9641 
 1991   0.0000       4.340213       118.1032 
 1992   0.0000       4.342304       118.1601 
 1993   0.0000       4.344910       118.2310 
 1994   0.0000       4.347646       118.3055 
 1995   0.0000       4.348576       118.3308 
 1996   0.0000       4.350423       118.3810 
 1997   0.0000       4.356016       118.5332 
 1998   0.0000       4.358633       118.6044 
 1999   0.0000       4.362268       118.7034 
 2000   0.0000       4.366519       118.8190 
 2001   0.0000       4.368614       118.8760 
 2002   0.0000       4.371733       118.9609 
 2003   0.0000       4.375584       119.0657 
 2004   0.0000       4.376920       119.1021 
 2005   0.0000       4.380406       119.1969 
 2006   0.0000       4.386318       119.3578 
 2007   0.0000       4.387273       119.3838 
 2008   0.0000       4.390500       119.4716 
 2009   0.0000       4.398219       119.6816 
 2010   0.0000       4.402439       119.7965 
 2011   0.0000       4.404008       119.8391 
 2012   0.0000       4.406281       119.9010 
 2013   0.0000       4.407157       119.9248 
 2014   0.0000       4.411899       120.0539 
 2015   0.0000       4.421929       120.3268 
 2016   0.0000       4.425052       120.4118 
 2017   0.0000       4.429985       120.5460 
 2018   0.0000       4.431643       120.5911 
 2019   0.0000       4.435143       120.6864 
 2020   0.0000       4.438637       120.7815 
 2021   0.0000       4.441428       120.8574 
 2022   0.0000       4.443121       120.9035 
 2023   0.0000       4.451613       121.1345 
 2024   0.0000       4.453518       121.1864 
 2025   0.0000       4.456815       121.2761 
 2026   0.0000       4.458646       121.3259 
 2027   0.0000       4.463046       121.4456 
 2028   0.0000       4.468004       121.5806 
 2029   0.0000       4.470664       121.6529 
 2030   0.0000       4.472616       121.7061 
 2031   0.0000       4.476058       121.7997 
 2032   0.0000       4.476367       121.8081 
 2033   0.0000       4.480792       121.9286 
 2034   0.0000       4.489026       122.1526 
 2035   0.0000       4.493827       122.2832 
 2036   0.0000       4.496302       122.3506 
 2037   0.0000       4.500193       122.4565 
 2038   0.0000       4.501617       122.4952 
 2039   0.0000       4.506611       122.6311 
 2040   0.0000       4.512373       122.7879 
 2041   0.0000       4.515581       122.8752 
 2042   0.0000       4.522125       123.0533 
 2043   0.0000       4.526315       123.1673 
 2044   0.0000       4.536950       123.4567 
 2045   0.0000       4.538808       123.5073 
 2046   0.0000       4.540887       123.5638 
 2047   0.0000       4.543972       123.6478 
 2048   0.0000       4.546671       123.7212 
 2049   0.0000       4.550496       123.8253 
 2050   0.0000       4.551074       123.8410 
 2051   0.0000       4.556408       123.9862 
 2052   0.0000       4.563027       124.1663 
 2053   0.0000       4.567540       124.2891 
 2054   0.0000       4.568736       124.3216 
 2055   0.0000       4.579390       124.6115 
 2056   0.0000       4.582495       124.6960 
 2057   0.0000       4.585445       124.7763 
 2058   0.0000       4.589560       124.8883 
 2059   0.0000       4.595147       125.0403 
 2060   0.0000       4.597510       125.1046 
 2061   0.0000       4.603204       125.2596 
 2062   0.0000       4.605795       125.3300 
 2063   0.0000       4.607964       125.3891 
 2064   0.0000       4.616907       125.6324 
 2065   0.0000       4.622802       125.7928 
 2066   0.0000       4.629111       125.9645 
 2067   0.0000       4.635168       126.1293 
 2068   0.0000       4.639905       126.2582 
 2069   0.0000       4.640634       126.2781 
 2070   0.0000       4.644538       126.3843 
 2071   0.0000       4.649889       126.5299 
 2072   0.0000       4.655912       126.6938 
 2073   0.0000       4.657157       126.7277 
 2074   0.0000       4.662294       126.8675 
 2075   0.0000       4.669793       127.0715 
 2076   0.0000       4.672909       127.1563 
 2077   0.0000       4.677450       127.2799 
 2078   0.0000       4.678853       127.3181 
 2079   0.0000       4.684126       127.4615 
 2080   0.0000       4.687672       127.5580 
 2081   0.0000       4.689139       127.5980 
 2082   0.0000       4.692444       127.6879 
 2083   0.0000       4.697307       127.8202 
 2084   0.0000       4.699787       127.8877 
 2085   0.0000       4.705470       128.0423 
 2086   0.0000       4.705856       128.0529 
 2087   0.0000       4.707443       128.0960 
 2088   0.0000       4.710676       128.1840 
 2089   0.0000       4.713903       128.2718 
 2090   0.0000       4.716685       128.3475 
 2091   0.0000       4.720791       128.4593 
 2092   0.0000       4.722761       128.5129 
 2093   0.0000       4.723481       128.5325 
 2094   0.0000       4.725251       128.5806 
 2095   0.0000       4.726977       128.6276 
 2096   0.0000       4.730859       128.7332 
 2097   0.0000       4.736923       128.8982 
 2098   0.0000       4.738032       128.9284 
 2099   0.0000       4.739387       128.9653 
 2100   0.0000       4.743847       129.0866 
 2101   0.0000       4.747092       129.1749 
 2102   0.0000       4.749811       129.2489 
 2103   0.0000       4.754929       129.3882 
 2104   0.0000       4.756370       129.4274 
 2105   0.0000       4.761559       129.5686 
 2106   0.0000       4.763630       129.6250 
 2107   0.0000       4.768265       129.7511 
 2108   0.0000       4.768915       129.7688 
 2109   0.0000       4.771049       129.8268 
 2110   0.0000       4.773728       129.8997 
 2111   0.0000       4.775902       129.9589 
 2112   0.0000       4.779004       130.0433 
 2113   0.0000       4.781118       130.1008 
 2114   0.0000       4.785455       130.2189 
 2115   0.0000       4.786370       130.2438 
 2116   0.0000       4.788766       130.3089 
 2117   0.0000       4.789859       130.3387 
 2118   0.0000       4.794504       130.4651 
 2119   0.0000       4.795991       130.5056 
 2120   0.0000       4.798471       130.5730 
 2121   0.0000       4.798576       130.5759 
 2122   0.0000       4.799618       130.6042 
 2123   0.0000       4.802853       130.6923 
 2124   0.0000       4.804216       130.7294 
 2125   0.0000       4.806787       130.7993 
 2126   0.0000       4.807240       130.8117 
 2127   0.0000       4.811046       130.9152 
 2128   0.0000       4.816979       131.0767 
 2129   0.0000       4.817268       131.0845 
 2130   0.0000       4.819375       131.1419 
 2131   0.0000       4.820979       131.1855 
 2132   0.0000       4.822103       131.2161 
 2133   0.0000       4.825616       131.3117 
 2134   0.0000       4.826598       131.3384 
 2135   0.0000       4.833645       131.5302 
 2136   0.0000       4.835798       131.5887 
 2137   0.0000       4.839604       131.6923 
 2138   0.0000       4.844969       131.8383 
 2139   0.0000       4.846781       131.8876 
 2140   0.0000       4.847492       131.9070 
 2141   0.0000       4.850118       131.9784 
 2142   0.0000       4.853641       132.0743 
 2143   0.0000       4.859490       132.2334 
 2144   0.0000       4.862202       132.3073 
 2145   0.0000       4.864131       132.3597 
 2146   0.0000       4.865550       132.3983 
 2147   0.0000       4.866700       132.4296 
 2148   0.0000       4.872391       132.5845 
 2149   0.0000       4.874328       132.6372 
 2150   0.0000       4.874850       132.6514 
 2151   0.0000       4.878367       132.7471 
 2152   0.0000       4.884936       132.9259 
 2153   0.0000       4.885041       132.9287 
 2154   0.0000       4.888392       133.0199 
 2155   0.0000       4.891545       133.1057 
 2156   0.0000       4.894461       133.1850 
 2157   0.0000       4.898793       133.3029 
 2158   0.0000       4.903898       133.4419 
 2159   0.0000       4.905383       133.4822 
 2160   0.0000       4.909654       133.5985 
 2161   0.0000       4.913099       133.6922 
 2162   0.0000       4.915950       133.7698 
 2163   0.0000       4.917492       133.8118 
 2164   0.0000       4.919595       133.8690 
 2165   0.0000       4.923452       133.9739 
 2166   0.0000       4.927275       134.0780 
 2167   0.0000       4.931259       134.1864 
 2168   0.0000       4.934269       134.2683 
 2169   0.0000       4.935839       134.3110 
 2170   0.0000       4.938701       134.3889 
 2171   0.0000       4.939679       134.4155 
 2172   0.0000       4.940516       134.4383 
 2173   0.0000       4.944545       134.5479 
 2174   0.0000       4.947305       134.6230 
 2175   0.0000       4.949762       134.6899 
 2176   0.0000       4.952770       134.7717 
 2177   0.0000       4.958645       134.9316 
 2178   0.0000       4.959147       134.9453 
 2179   0.0000       4.964882       135.1013 
 2180   0.0000       4.968815       135.2083 
 2181   0.0000       4.970868       135.2642 
 2182   0.0000       4.975990       135.4036 
 2183   0.0000       4.981718       135.5594 
 2184   0.0000       4.987282       135.7108 
 2185   0.0000       4.991632       135.8292 
 2186   0.0000       4.993673       135.8847 
 2187   0.0000       4.999293       136.0377 
 2188   0.0000       5.002071       136.1133 
 2189   0.0000       5.004542       136.1805 
 2190   0.0000       5.006848       136.2433 
 2191   0.0000       5.007584       136.2633 
 2192   0.0000       5.011265       136.3634 
 2193   0.0000       5.014246       136.4446 
 2194   0.0000       5.016955       136.5183 
 2195   0.0000       5.021627       136.6454 
 2196   0.0000       5.023010       136.6831 
 2197   0.0000       5.026695       136.7833 
 2198   0.0000       5.027058       136.7932 
 2199   0.0000       5.029760       136.8667 
 2200   0.0000       5.032176       136.9325 
 2201   0.0000       5.033875       136.9787 
 2202   0.0000       5.037390       137.0744 
 2203   0.0000       5.039533       137.1327 
 2204   0.0000       5.042125       137.2032 
 2205   0.0000       5.043717       137.2465 
 2206   0.0000       5.044929       137.2795 
 2207   0.0000       5.052366       137.4819 
 2208   0.0000       5.055559       137.5688 
 2209   0.0000       5.062465       137.7567 
 2210   0.0000       5.063735       137.7912 
 2211   0.0000       5.067220       137.8861 
 2212   0.0000       5.068211       137.9130 
 2213   0.0000       5.074717       138.0901 
 2214   0.0000       5.076758       138.1456 
 2215   0.0000       5.081494       138.2745 
 2216   0.0000       5.086418       138.4085 
 2217   0.0000       5.088511       138.4654 
 2218   0.0000       5.092426       138.5720 
 2219   0.0000       5.093912       138.6124 
 2220   0.0000       5.096507       138.6830 
 2221   0.0000       5.100787       138.7995 
 2222   0.0000       5.102419       138.8439 
 2223   0.0000       5.110138       139.0539 
 2224   0.0000       5.113715       139.1512 
 2225   0.0000       5.117700       139.2597 
 2226   0.0000       5.117895       139.2650 
 2227   0.0000       5.122998       139.4039 
 2228   0.0000       5.127503       139.5264 
 2229   0.0000       5.131893       139.6459 
 2230   0.0000       5.132433       139.6606 
 2231   0.0000       5.142876       139.9448 
 2232   0.0000       5.144348       139.9848 
 2233   0.0000       5.147955       140.0830 
 2234   0.0000       5.150509       140.1525 
 2235   0.0000       5.153103       140.2231 
 2236   0.0000       5.161666       140.4561 
 2237   0.0000       5.163960       140.5185 
 2238   0.0000       5.165165       140.5513 
 2239   0.0000       5.166904       140.5986 
 2240   0.0000       5.175406       140.8300 
 2241   0.0000       5.181129       140.9857 
 2242   0.0000       5.182827       141.0319 
 2243   0.0000       5.185419       141.1024 
 2244   0.0000       5.186375       141.1284 
 2245   0.0000       5.191139       141.2581 
 2246   0.0000       5.192335       141.2906 
 2247   0.0000       5.195886       141.3872 
 2248   0.0000       5.197280       141.4252 
 2249   0.0000       5.201605       141.5429 
 2250   0.0000       5.206649       141.6801 
 2251   0.0000       5.214760       141.9008 
 2252   0.0000       5.220194       142.0487 
 2253   0.0000       5.221519       142.0848 
 2254   0.0000       5.228427       142.2727 
 2255   0.0000       5.234500       142.4380 
 2256   0.0000       5.240148       142.5917 
 2257   0.0000       5.247170       142.7827 
 2258   0.0000       5.255614       143.0125 
 2259   0.0000       5.265693       143.2868 
 2260   0.0000       5.267276       143.3299 
 2261   0.0000       5.272250       143.4652 
 2262   0.0000       5.279886       143.6730 
 2263   0.0000       5.281425       143.7149 
 2264   0.0000       5.284356       143.7946 
 2265   0.0000       5.290086       143.9506 
 2266   0.0000       5.292736       144.0227 
 2267   0.0000       5.296214       144.1173 
 2268   0.0000       5.306245       144.3903 
 2269   0.0000       5.307168       144.4154 
 2270   0.0000       5.311106       144.5225 
 2271   0.0000       5.318392       144.7208 
 2272   0.0000       5.321463       144.8044 
 2273   0.0000       5.328140       144.9861 
 2274   0.0000       5.331858       145.0872 
 2275   0.0000       5.336491       145.2133 
 2276   0.0000       5.351124       145.6115 
 2277   0.0000       5.356847       145.7672 
 2278   0.0000       5.361929       145.9055 
 2279   0.0000       5.365304       145.9973 
 2280   0.0000       5.381009       146.4247 
 2281   0.0000       5.383490       146.4922 
 2282   0.0000       5.393437       146.7629 
 2283   0.0000       5.397741       146.8800 
 2284   0.0000       5.400527       146.9558 
 2285   0.0000       5.406325       147.1136 
 2286   0.0000       5.417976       147.4306 
 2287   0.0000       5.427685       147.6948 
 2288   0.0000       5.434373       147.8768 
 2289   0.0000       5.443698       148.1306 
 2290   0.0000       5.447552       148.2354 
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 2292   0.0000       5.461061       148.6030 
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 2297   0.0000       5.507419       149.8645 
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 2299   0.0000       5.524579       150.3314 
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 2303   0.0000       5.563881       151.4009 
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 2307   0.0000       5.578216       151.7910 
 2308   0.0000       5.587650       152.0477 
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 2321   0.0000       5.732379       155.9859 
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 2325   0.0000       5.753538       156.5617 
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 2407   0.0000       6.202017       168.7655 
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 2414   0.0000       6.237611       169.7340 
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 2416   0.0000       6.251519       170.1125 
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 2727   0.0000       7.364497       200.3982 
 2728   0.0000       7.370898       200.5723 
 2729   0.0000       7.372234       200.6087 
 2730   0.0000       7.381914       200.8721 
 2731   0.0000       7.385364       200.9660 
 2732   0.0000       7.388108       201.0406 
 2733   0.0000       7.394536       201.2156 
 2734   0.0000       7.397831       201.3052 
 2735   0.0000       7.400170       201.3689 
 2736   0.0000       7.407380       201.5651 
 2737   0.0000       7.409500       201.6227 
 2738   0.0000       7.417267       201.8341 
 2739   0.0000       7.418484       201.8672 
 2740   0.0000       7.424340       202.0266 
 2741   0.0000       7.426642       202.0892 
 2742   0.0000       7.435759       202.3373 
 2743   0.0000       7.440751       202.4731 
 2744   0.0000       7.446687       202.6346 
 2745   0.0000       7.446958       202.6420 
 2746   0.0000       7.450827       202.7473 
 2747   0.0000       7.451785       202.7734 
 2748   0.0000       7.456454       202.9004 
 2749   0.0000       7.457774       202.9363 
 2750   0.0000       7.462591       203.0674 
 2751   0.0000       7.470437       203.2809 
 2752   0.0000       7.474277       203.3854 
 2753   0.0000       7.476605       203.4488 
 2754   0.0000       7.484141       203.6538 
 2755   0.0000       7.485875       203.7010 
 2756   0.0000       7.492753       203.8882 
 2757   0.0000       7.495471       203.9621 
 2758   0.0000       7.497460       204.0162 
 2759   0.0000       7.501121       204.1159 
 2760   0.0000       7.504502       204.2079 
 2761   0.0000       7.512197       204.4173 
 2762   0.0000       7.518331       204.5842 
 2763   0.0000       7.523146       204.7152 
 2764   0.0000       7.530260       204.9088 
 2765   0.0000       7.538611       205.1360 
 2766   0.0000       7.542214       205.2341 
 2767   0.0000       7.546054       205.3386 
 2768   0.0000       7.546777       205.3582 
 2769   0.0000       7.553493       205.5410 
 2770   0.0000       7.560391       205.7287 
 2771   0.0000       7.566899       205.9058 
 2772   0.0000       7.569443       205.9750 
 2773   0.0000       7.573702       206.0909 
 2774   0.0000       7.575545       206.1411 
 2775   0.0000       7.605270       206.9499 
 2776   0.0000       7.607663       207.0150 
 2777   0.0000       7.628522       207.5827 
 2778   0.0000       7.654751       208.2964 
 2779   0.0000       7.669137       208.6878 
 2780   0.0000       7.739327       210.5978 
 2781   0.0000       7.762304       211.2230 
 2782   0.0000       7.792994       212.0582 
 2783   0.0000       7.841770       213.3854 
 2784   0.0000       8.059360       219.3063 
 2785   0.0000       8.101070       220.4413 
 2786   0.0000       8.118711       220.9213 
 2787   0.0000       8.122331       221.0199 
 2788   0.0000       8.128060       221.1758 
 2789   0.0000       8.130550       221.2435 
 2790   0.0000       8.166711       222.2275 
 2791   0.0000       8.171592       222.3603 
 2792   0.0000       8.183871       222.6944 
 2793   0.0000       8.185327       222.7341 
 2794   0.0000       8.190645       222.8788 
 2795   0.0000       8.198182       223.0839 
 2796   0.0000       8.205335       223.2785 
 2797   0.0000       8.215416       223.5528 
 2798   0.0000       8.224991       223.8134 
 2799   0.0000       8.233301       224.0395 
 2800   0.0000       8.238694       224.1863 
 2801   0.0000       8.246345       224.3944 
 2802   0.0000       8.250553       224.5089 
 2803   0.0000       8.262106       224.8233 
 2804   0.0000       8.283073       225.3939 
 2805   0.0000       8.297944       225.7985 
 2806   0.0000       8.300747       225.8748 
 2807   0.0000       8.311437       226.1657 
 2808   0.0000       8.318562       226.3596 
 2809   0.0000       8.332271       226.7326 
 2810   0.0000       8.333650       226.7701 
 2811   0.0000       8.340328       226.9519 
 2812   0.0000       8.353473       227.3096 
 2813   0.0000       8.363418       227.5802 
 2814   0.0000       8.366455       227.6628 
 2815   0.0000       8.391090       228.3332 
 2816   0.0000       8.396955       228.4928 
 2817   0.0000       8.428018       229.3380 
 2818   0.0000       8.440361       229.6739 
 2819   0.0000      12.876716       350.3933 
 2820   0.0000      13.148551       357.7903 
 2821   0.0000      13.264240       360.9383 
 2822   0.0000      13.285401       361.5141 
 2823   0.0000      13.380590       364.1044 
 2824   0.0000      13.536748       368.3536 
 2825   0.0000      13.635392       371.0379 
 2826   0.0000      13.658470       371.6659 
 2827   0.0000      13.709641       373.0583 
 2828   0.0000      13.817166       375.9842 
 2829   0.0000      13.839196       376.5837 
 2830   0.0000      13.958428       379.8281 
 2831   0.0000      13.994164       380.8006 
 2832   0.0000      14.025394       381.6504 
 2833   0.0000      14.086781       383.3208 
 2834   0.0000      14.113344       384.0436 
 2835   0.0000      14.142355       384.8330 
 2836   0.0000      14.212727       386.7480 
 2837   0.0000      14.253879       387.8678 
 2838   0.0000      14.298240       389.0749 
 2839   0.0000      14.347849       390.4248 
 2840   0.0000      14.393509       391.6673 
 2841   0.0000      14.405161       391.9844 
 2842   0.0000      14.466431       393.6516 
 2843   0.0000      14.621172       397.8623 
 2844   0.0000      14.682705       399.5367 
 2845   0.0000      14.729601       400.8128 
 2846   0.0000      14.767923       401.8556 
 2847   0.0000      14.942492       406.6059 
 2848   0.0000      15.053483       409.6261 
 2849   0.0000      15.203830       413.7172 
 2850   0.0000      15.393666       418.8829 
 2851   0.0000      15.503565       421.8734 
 2852   0.0000      15.678682       426.6386 
 2853   0.0000      15.840882       431.0523 
 2854   0.0000      15.918587       433.1668 
 2855   0.0000      16.078987       437.5315 
 2856   0.0000      16.138674       439.1557 
 2857   0.0000      16.670210       453.6195 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.330277
   1 H :    0.163074
   2 H :    0.165319
   3 C :   -0.313872
   4 H :    0.133959
   5 H :    0.171983
   6 C :   -0.038438
   7 H :    0.162884
   8 H :    0.135419
   9 C :   -0.311105
  10 H :    0.277710
  11 H :    0.252732
  12 O :   -0.677526
  13 H :    0.267218
  14 O :   -0.522793
  15 H :    0.342620
  16 O :   -0.545347
  17 H :    0.285827
  18 H :    0.249494
  19 O :   -0.480621
  20 H :    0.297605
  21 H :    0.215581
  22 O :   -0.593952
  23 H :    0.311655
  24 H :    0.273471
  25 O :   -0.722341
  26 H :    0.336100
  27 H :    0.308023
  28 O :   -0.570602
  29 H :    0.325529
  30 H :    0.252307
  31 O :   -0.555158
  32 H :    0.255456
  33 H :    0.290013
  34 O :   -0.481741
  35 H :    0.277519
  36 H :    0.261122
  37 O :   -0.538583
  38 H :    0.234843
  39 H :    0.328196
  40 O :   -0.645894
  41 H :    0.358615
  42 H :    0.307219
  43 O :   -0.552304
  44 H :    0.245770
  45 H :    0.314083
  46 O :   -0.455702
  47 H :    0.235831
  48 H :    0.259517
  49 O :   -0.574826
  50 H :    0.319645
  51 H :    0.269249
  52 O :   -0.543985
  53 H :    0.241928
  54 H :    0.276599
  55 O :   -0.532597
  56 H :    0.259935
  57 H :    0.277947
  58 O :   -0.607458
  59 H :    0.277619
  60 H :    0.299079
  61 O :   -0.647117
  62 H :    0.286823
  63 H :    0.346213
  64 O :   -0.477305
  65 H :    0.224384
  66 H :    0.305054
  67 O :   -0.528335
  68 H :    0.246314
  69 H :    0.267017
  70 O :   -0.603860
  71 H :    0.363445
  72 H :    0.229417
  73 O :   -0.585210
  74 H :    0.275875
  75 H :    0.272845
  76 O :   -0.567822
  77 H :    0.251792
  78 H :    0.326671
  79 O :   -0.464162
  80 H :    0.266619
  81 H :    0.243376
  82 O :   -0.628187
  83 H :    0.365616
  84 H :    0.289004
  85 O :   -0.583989
  86 H :    0.293454
  87 H :    0.293577
  88 O :   -0.588974
  89 H :    0.239927
  90 H :    0.326050
  91 O :   -0.548958
  92 H :    0.296671
  93 H :    0.271526
  94 O :   -0.466054
  95 H :    0.257297
  96 H :    0.204027
  97 O :   -0.528019
  98 H :    0.237345
  99 H :    0.289266
 100 O :   -0.476564
 101 H :    0.276791
 102 H :    0.243531
 103 O :   -0.494765
 104 H :    0.313163
 105 H :    0.214197
 106 O :   -0.647651
 107 H :    0.265959
 108 H :    0.352901
 109 O :   -0.527776
 110 H :    0.274600
 111 H :    0.236971
 112 O :   -0.531364
 113 H :    0.290101
 114 H :    0.234722
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.653795
   1 H :    0.144979
   2 H :    0.147822
   3 C :   -0.401854
   4 H :    0.204130
   5 H :    0.177436
   6 C :   -0.371518
   7 H :    0.153275
   8 H :    0.127177
   9 C :   -0.604769
  10 H :    0.148277
  11 H :    0.129203
  12 O :    0.260810
  13 H :   -0.020626
  14 O :    0.302034
  15 H :   -0.086999
  16 O :    0.282487
  17 H :   -0.159188
  18 H :   -0.188259
  19 O :    0.271654
  20 H :   -0.130682
  21 H :   -0.142758
  22 O :    0.286281
  23 H :   -0.141427
  24 H :   -0.146259
  25 O :    0.198834
  26 H :   -0.080331
  27 H :   -0.183182
  28 O :    0.208312
  29 H :   -0.082114
  30 H :   -0.092259
  31 O :    0.291775
  32 H :   -0.121969
  33 H :   -0.148472
  34 O :    0.329263
  35 H :   -0.070628
  36 H :   -0.101362
  37 O :    0.220129
  38 H :   -0.146448
  39 H :   -0.013410
  40 O :    0.160981
  41 H :   -0.037460
  42 H :   -0.136356
  43 O :    0.199282
  44 H :   -0.171761
  45 H :   -0.064492
  46 O :    0.350585
  47 H :   -0.121355
  48 H :   -0.093019
  49 O :    0.337462
  50 H :   -0.107561
  51 H :   -0.176505
  52 O :    0.278121
  53 H :   -0.097763
  54 H :   -0.132174
  55 O :    0.323006
  56 H :   -0.097724
  57 H :   -0.176559
  58 O :    0.183039
  59 H :   -0.093857
  60 H :   -0.139621
  61 O :    0.171257
  62 H :   -0.085469
  63 H :   -0.085775
  64 O :    0.331878
  65 H :   -0.146591
  66 H :   -0.102755
  67 O :    0.244289
  68 H :   -0.141718
  69 H :   -0.145893
  70 O :    0.188540
  71 H :   -0.090189
  72 H :   -0.155157
  73 O :    0.205339
  74 H :   -0.082840
  75 H :   -0.221774
  76 O :    0.220659
  77 H :   -0.093961
  78 H :   -0.056543
  79 O :    0.380412
  80 H :   -0.200913
  81 H :   -0.091115
  82 O :    0.249596
  83 H :   -0.010997
  84 H :   -0.138293
  85 O :    0.243833
  86 H :   -0.120280
  87 H :   -0.116785
  88 O :    0.163104
  89 H :   -0.114366
  90 H :   -0.148644
  91 O :    0.203429
  92 H :   -0.141350
  93 H :   -0.101360
  94 O :    0.268209
  95 H :   -0.117037
  96 H :   -0.149248
  97 O :    0.212704
  98 H :   -0.141431
  99 H :   -0.107698
 100 O :    0.368965
 101 H :   -0.099723
 102 H :   -0.118674
 103 O :    0.285400
 104 H :   -0.075003
 105 H :   -0.181468
 106 O :    0.235823
 107 H :   -0.110869
 108 H :   -0.189908
 109 O :    0.193076
 110 H :   -0.092700
 111 H :   -0.146248
 112 O :    0.277427
 113 H :   -0.135149
 114 H :   -0.167857
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.588379  s :     2.588379
      pz      :     0.854741  p :     2.542732
      px      :     0.833179
      py      :     0.854811
      dz2     :     0.179004  d :     1.053169
      dxz     :     0.196315
      dyz     :     0.201866
      dx2y2   :     0.256879
      dxy     :     0.219106
      f0      :     0.047876  f :     0.469515
      f+1     :     0.052113
      f-1     :     0.057599
      f+2     :     0.072907
      f-2     :     0.070747
      f+3     :     0.074048
      f-3     :     0.094225
  1 H s       :     0.682889  s :     0.682889
      pz      :     0.070608  p :     0.145636
      px      :     0.035906
      py      :     0.039122
      dz2     :     0.009695  d :     0.026496
      dxz     :     0.007344
      dyz     :     0.006448
      dx2y2   :     0.001089
      dxy     :     0.001921
  2 H s       :     0.672653  s :     0.672653
      pz      :     0.044386  p :     0.152491
      px      :     0.066510
      py      :     0.041594
      dz2     :     0.004544  d :     0.027034
      dxz     :     0.007394
      dyz     :     0.002986
      dx2y2   :     0.005497
      dxy     :     0.006613
  3 C s       :     2.587899  s :     2.587899
      pz      :     0.866121  p :     2.601732
      px      :     0.860487
      py      :     0.875125
      dz2     :     0.174494  d :     0.859107
      dxz     :     0.142447
      dyz     :     0.143325
      dx2y2   :     0.162231
      dxy     :     0.236609
      f0      :     0.044993  f :     0.353116
      f+1     :     0.053359
      f-1     :     0.020019
      f+2     :     0.040520
      f-2     :     0.058372
      f+3     :     0.052678
      f-3     :     0.083175
  4 H s       :     0.648849  s :     0.648849
      pz      :     0.036354  p :     0.124839
      px      :     0.041405
      py      :     0.047080
      dz2     :     0.003974  d :     0.022182
      dxz     :     0.003472
      dyz     :     0.003900
      dx2y2   :     0.005233
      dxy     :     0.005603
  5 H s       :     0.642113  s :     0.642113
      pz      :     0.073916  p :     0.151638
      px      :     0.038694
      py      :     0.039028
      dz2     :     0.010644  d :     0.028813
      dxz     :     0.008499
      dyz     :     0.008333
      dx2y2   :     0.000424
      dxy     :     0.000914
  6 C s       :     2.571043  s :     2.571043
      pz      :     0.872179  p :     2.627853
      px      :     0.875382
      py      :     0.880292
      dz2     :     0.156255  d :     0.841012
      dxz     :     0.127256
      dyz     :     0.155201
      dx2y2   :     0.182553
      dxy     :     0.219747
      f0      :     0.034680  f :     0.331610
      f+1     :     0.052951
      f-1     :     0.025100
      f+2     :     0.049455
      f-2     :     0.037778
      f+3     :     0.047304
      f-3     :     0.084341
  7 H s       :     0.660579  s :     0.660579
      pz      :     0.069399  p :     0.155985
      px      :     0.044357
      py      :     0.042228
      dz2     :     0.009434  d :     0.030162
      dxz     :     0.008850
      dyz     :     0.008726
      dx2y2   :     0.001670
      dxy     :     0.001482
  8 H s       :     0.664399  s :     0.664399
      pz      :     0.056275  p :     0.174263
      px      :     0.058624
      py      :     0.059364
      dz2     :     0.007054  d :     0.034162
      dxz     :     0.006099
      dyz     :     0.005320
      dx2y2   :     0.008577
      dxy     :     0.007111
  9 C s       :     2.590124  s :     2.590124
      pz      :     0.820437  p :     2.550301
      px      :     0.863429
      py      :     0.866435
      dz2     :     0.212084  d :     1.006636
      dxz     :     0.122768
      dyz     :     0.224489
      dx2y2   :     0.248303
      dxy     :     0.198990
      f0      :     0.054668  f :     0.457708
      f+1     :     0.046720
      f-1     :     0.066924
      f+2     :     0.083760
      f-2     :     0.064677
      f+3     :     0.068046
      f-3     :     0.072913
 10 H s       :     0.671105  s :     0.671105
      pz      :     0.034955  p :     0.152933
      px      :     0.076571
      py      :     0.041407
      dz2     :     0.003275  d :     0.027685
      dxz     :     0.006820
      dyz     :     0.000763
      dx2y2   :     0.008078
      dxy     :     0.008749
 11 H s       :     0.675277  s :     0.675277
      pz      :     0.074644  p :     0.165340
      px      :     0.041760
      py      :     0.048936
      dz2     :     0.009855  d :     0.030180
      dxz     :     0.007694
      dyz     :     0.008565
      dx2y2   :     0.002407
      dxy     :     0.001659
 12 O s       :     3.166358  s :     3.166358
      pz      :     1.368270  p :     4.221441
      px      :     1.404451
      py      :     1.448720
      dz2     :     0.058206  d :     0.286593
      dxz     :     0.066637
      dyz     :     0.055185
      dx2y2   :     0.051268
      dxy     :     0.055296
      f0      :     0.009871  f :     0.064797
      f+1     :     0.009378
      f-1     :     0.005656
      f+2     :     0.013373
      f-2     :     0.011914
      f+3     :     0.005800
      f-3     :     0.008805
 13 H s       :     0.546714  s :     0.546714
      pz      :     0.108250  p :     0.383889
      px      :     0.174431
      py      :     0.101207
      dz2     :     0.017389  d :     0.090023
      dxz     :     0.022510
      dyz     :     0.010926
      dx2y2   :     0.019033
      dxy     :     0.020166
 14 O s       :     3.112547  s :     3.112547
      pz      :     1.479461  p :     4.202369
      px      :     1.461021
      py      :     1.261887
      dz2     :     0.067577  d :     0.312715
      dxz     :     0.047218
      dyz     :     0.041463
      dx2y2   :     0.098769
      dxy     :     0.057689
      f0      :     0.004400  f :     0.070335
      f+1     :     0.012414
      f-1     :     0.007197
      f+2     :     0.011602
      f-2     :     0.009490
      f+3     :     0.013981
      f-3     :     0.011253
 15 H s       :     0.555106  s :     0.555106
      pz      :     0.091841  p :     0.437440
      px      :     0.107242
      py      :     0.238357
      dz2     :     0.008692  d :     0.094452
      dxz     :     0.002404
      dyz     :     0.028742
      dx2y2   :     0.024583
      dxy     :     0.030029
 16 O s       :     3.172914  s :     3.172914
      pz      :     1.417581  p :     4.398207
      px      :     1.551281
      py      :     1.429345
      dz2     :     0.035720  d :     0.127064
      dxz     :     0.021557
      dyz     :     0.025087
      dx2y2   :     0.030669
      dxy     :     0.014031
      f0      :     0.003692  f :     0.019329
      f+1     :     0.003843
      f-1     :     0.002653
      f+2     :     0.002317
      f-2     :     0.001940
      f+3     :     0.002100
      f-3     :     0.002783
 17 H s       :     0.593411  s :     0.593411
      pz      :     0.259166  p :     0.469020
      px      :     0.124397
      py      :     0.085456
      dz2     :     0.034051  d :     0.096758
      dxz     :     0.028891
      dyz     :     0.022967
      dx2y2   :     0.006009
      dxy     :     0.004839
 18 H s       :     0.617875  s :     0.617875
      pz      :     0.116013  p :     0.458760
      px      :     0.123294
      py      :     0.219454
      dz2     :     0.014695  d :     0.111623
      dxz     :     0.005138
      dyz     :     0.028721
      dx2y2   :     0.027038
      dxy     :     0.036031
 19 O s       :     3.186694  s :     3.186694
      pz      :     1.355649  p :     4.427612
      px      :     1.576171
      py      :     1.495792
      dz2     :     0.035195  d :     0.095330
      dxz     :     0.018031
      dyz     :     0.019185
      dx2y2   :     0.014519
      dxy     :     0.008401
      f0      :     0.004331  f :     0.018711
      f+1     :     0.004534
      f-1     :     0.001247
      f+2     :     0.002056
      f-2     :     0.003033
      f+3     :     0.003053
      f-3     :     0.000456
 20 H s       :     0.603629  s :     0.603629
      pz      :     0.219129  p :     0.432499
      px      :     0.122136
      py      :     0.091234
      dz2     :     0.030453  d :     0.094554
      dxz     :     0.030126
      dyz     :     0.025591
      dx2y2   :     0.004720
      dxy     :     0.003663
 21 H s       :     0.634646  s :     0.634646
      pz      :     0.098889  p :     0.401307
      px      :     0.133035
      py      :     0.169382
      dz2     :     0.018690  d :     0.106806
      dxz     :     0.011281
      dyz     :     0.021104
      dx2y2   :     0.028670
      dxy     :     0.027061
 22 O s       :     3.164566  s :     3.164566
      pz      :     1.364684  p :     4.419913
      px      :     1.481765
      py      :     1.573465
      dz2     :     0.034189  d :     0.110302
      dxz     :     0.019619
      dyz     :     0.014546
      dx2y2   :     0.012501
      dxy     :     0.029447
      f0      :     0.005366  f :     0.018937
      f+1     :     0.000917
      f-1     :     0.004089
      f+2     :     0.000867
      f-2     :     0.002858
      f+3     :     0.002249
      f-3     :     0.002589
 23 H s       :     0.606448  s :     0.606448
      pz      :     0.216410  p :     0.433937
      px      :     0.097533
      py      :     0.119994
      dz2     :     0.032814  d :     0.101042
      dxz     :     0.029488
      dyz     :     0.033722
      dx2y2   :     0.002824
      dxy     :     0.002193
 24 H s       :     0.614527  s :     0.614527
      pz      :     0.103879  p :     0.433526
      px      :     0.193741
      py      :     0.135906
      dz2     :     0.016588  d :     0.098206
      dxz     :     0.019806
      dyz     :     0.009806
      dx2y2   :     0.026725
      dxy     :     0.025282
 25 O s       :     3.201504  s :     3.201504
      pz      :     1.383120  p :     4.475869
      px      :     1.621253
      py      :     1.471496
      dz2     :     0.040130  d :     0.105710
      dxz     :     0.008924
      dyz     :     0.017783
      dx2y2   :     0.017412
      dxy     :     0.021461
      f0      :     0.007651  f :     0.018082
      f+1     :     0.000882
      f-1     :     0.002427
      f+2     :     0.001683
      f-2     :     0.001669
      f+3     :     0.003000
      f-3     :     0.000770
 26 H s       :     0.593943  s :     0.593943
      pz      :     0.088936  p :     0.402250
      px      :     0.108477
      py      :     0.204838
      dz2     :     0.013008  d :     0.084138
      dxz     :     0.006447
      dyz     :     0.017988
      dx2y2   :     0.023311
      dxy     :     0.023384
 27 H s       :     0.617847  s :     0.617847
      pz      :     0.245271  p :     0.462635
      px      :     0.117528
      py      :     0.099836
      dz2     :     0.033698  d :     0.102700
      dxz     :     0.035884
      dyz     :     0.032061
      dx2y2   :     0.000371
      dxy     :     0.000685
 28 O s       :     3.198253  s :     3.198253
      pz      :     1.605855  p :     4.447740
      px      :     1.370201
      py      :     1.471685
      dz2     :     0.011774  d :     0.124974
      dxz     :     0.024547
      dyz     :     0.023907
      dx2y2   :     0.047377
      dxy     :     0.017368
      f0      :     0.001674  f :     0.020721
      f+1     :     0.002819
      f-1     :     0.000916
      f+2     :     0.005492
      f-2     :     0.001603
      f+3     :     0.006199
      f-3     :     0.002018
 29 H s       :     0.603581  s :     0.603581
      pz      :     0.134785  p :     0.388902
      px      :     0.076353
      py      :     0.177765
      dz2     :     0.018219  d :     0.089631
      dxz     :     0.007551
      dyz     :     0.025542
      dx2y2   :     0.021794
      dxy     :     0.016526
 30 H s       :     0.613119  s :     0.613119
      pz      :     0.104368  p :     0.383167
      px      :     0.191402
      py      :     0.087397
      dz2     :     0.008610  d :     0.095973
      dxz     :     0.032517
      dyz     :     0.000918
      dx2y2   :     0.026630
      dxy     :     0.027298
 31 O s       :     3.164615  s :     3.164615
      pz      :     1.500562  p :     4.396648
      px      :     1.588255
      py      :     1.307830
      dz2     :     0.023019  d :     0.127554
      dxz     :     0.011882
      dyz     :     0.030593
      dx2y2   :     0.048119
      dxy     :     0.013941
      f0      :     0.002100  f :     0.019408
      f+1     :     0.000816
      f-1     :     0.005908
      f+2     :     0.003058
      f-2     :     0.000940
      f+3     :     0.002678
      f-3     :     0.003909
 32 H s       :     0.631494  s :     0.631494
      pz      :     0.166281  p :     0.389340
      px      :     0.114668
      py      :     0.108392
      dz2     :     0.029954  d :     0.101135
      dxz     :     0.022298
      dyz     :     0.023797
      dx2y2   :     0.011081
      dxy     :     0.014005
 33 H s       :     0.594638  s :     0.594638
      pz      :     0.095809  p :     0.457265
      px      :     0.107496
      py      :     0.253960
      dz2     :     0.007888  d :     0.096570
      dxz     :     0.001188
      dyz     :     0.030652
      dx2y2   :     0.023456
      dxy     :     0.033385
 34 O s       :     3.173347  s :     3.173347
      pz      :     1.384585  p :     4.367855
      px      :     1.415503
      py      :     1.567767
      dz2     :     0.024855  d :     0.106831
      dxz     :     0.020752
      dyz     :     0.017011
      dx2y2   :     0.023060
      dxy     :     0.021153
      f0      :     0.004885  f :     0.022704
      f+1     :     0.003070
      f-1     :     0.003324
      f+2     :     0.003471
      f-2     :     0.001865
      f+3     :     0.001843
      f-3     :     0.004245
 35 H s       :     0.615087  s :     0.615087
      pz      :     0.158426  p :     0.359273
      px      :     0.087986
      py      :     0.112861
      dz2     :     0.033210  d :     0.096269
      dxz     :     0.025552
      dyz     :     0.028599
      dx2y2   :     0.004166
      dxy     :     0.004741
 36 H s       :     0.622954  s :     0.622954
      pz      :     0.088963  p :     0.376495
      px      :     0.172207
      py      :     0.115325
      dz2     :     0.013313  d :     0.101912
      dxz     :     0.023729
      dyz     :     0.005487
      dx2y2   :     0.029678
      dxy     :     0.029704
 37 O s       :     3.223426  s :     3.223426
      pz      :     1.603878  p :     4.453813
      px      :     1.364341
      py      :     1.485594
      dz2     :     0.007608  d :     0.082194
      dxz     :     0.010906
      dyz     :     0.019584
      dx2y2   :     0.015311
      dxy     :     0.028786
      f0      :     0.001456  f :     0.020438
      f+1     :     0.002148
      f-1     :     0.001349
      f+2     :     0.001754
      f-2     :     0.004075
      f+3     :     0.003479
      f-3     :     0.006177
 38 H s       :     0.624914  s :     0.624914
      pz      :     0.115071  p :     0.413953
      px      :     0.157360
      py      :     0.141522
      dz2     :     0.008856  d :     0.107582
      dxz     :     0.027062
      dyz     :     0.010454
      dx2y2   :     0.030050
      dxy     :     0.031160
 39 H s       :     0.596261  s :     0.596261
      pz      :     0.112831  p :     0.331144
      px      :     0.088967
      py      :     0.129345
      dz2     :     0.016969  d :     0.086005
      dxz     :     0.012502
      dyz     :     0.018577
      dx2y2   :     0.020092
      dxy     :     0.017864
 40 O s       :     3.221194  s :     3.221194
      pz      :     1.569417  p :     4.532015
      px      :     1.419873
      py      :     1.542725
      dz2     :     0.005222  d :     0.068143
      dxz     :     0.018673
      dyz     :     0.011494
      dx2y2   :     0.005821
      dxy     :     0.026933
      f0      :     0.001236  f :     0.017667
      f+1     :     0.002612
      f-1     :     0.001425
      f+2     :     0.000695
      f-2     :     0.005085
      f+3     :     0.003501
      f-3     :     0.003113
 41 H s       :     0.602112  s :     0.602112
      pz      :     0.093722  p :     0.345330
      px      :     0.113704
      py      :     0.137904
      dz2     :     0.011355  d :     0.090018
      dxz     :     0.014143
      dyz     :     0.015222
      dx2y2   :     0.025409
      dxy     :     0.023888
 42 H s       :     0.626051  s :     0.626051
      pz      :     0.140016  p :     0.404548
      px      :     0.129937
      py      :     0.134595
      dz2     :     0.026105  d :     0.105757
      dxz     :     0.019015
      dyz     :     0.019737
      dx2y2   :     0.019388
      dxy     :     0.021511
 43 O s       :     3.211951  s :     3.211951
      pz      :     1.607134  p :     4.500098
      px      :     1.318717
      py      :     1.574246
      dz2     :     0.009764  d :     0.071913
      dxz     :     0.013139
      dyz     :     0.005002
      dx2y2   :     0.008880
      dxy     :     0.035128
      f0      :     0.000974  f :     0.016755
      f+1     :     0.001970
      f-1     :     0.001377
      f+2     :     0.000627
      f-2     :     0.004127
      f+3     :     0.001709
      f-3     :     0.005972
 44 H s       :     0.620398  s :     0.620398
      pz      :     0.112876  p :     0.447938
      px      :     0.158030
      py      :     0.177032
      dz2     :     0.008452  d :     0.103425
      dxz     :     0.024984
      dyz     :     0.010617
      dx2y2   :     0.030883
      dxy     :     0.028489
 45 H s       :     0.621584  s :     0.621584
      pz      :     0.124508  p :     0.352421
      px      :     0.103610
      py      :     0.124303
      dz2     :     0.018894  d :     0.090487
      dxz     :     0.018801
      dyz     :     0.014047
      dx2y2   :     0.018264
      dxy     :     0.020481
 46 O s       :     3.156704  s :     3.156704
      pz      :     1.531099  p :     4.358968
      px      :     1.383915
      py      :     1.443953
      dz2     :     0.028845  d :     0.114221
      dxz     :     0.029721
      dyz     :     0.008997
      dx2y2   :     0.025749
      dxy     :     0.020910
      f0      :     0.002746  f :     0.019522
      f+1     :     0.001940
      f-1     :     0.002432
      f+2     :     0.003775
      f-2     :     0.001452
      f+3     :     0.005638
      f-3     :     0.001538
 47 H s       :     0.626397  s :     0.626397
      pz      :     0.133669  p :     0.388034
      px      :     0.158983
      py      :     0.095382
      dz2     :     0.022029  d :     0.106924
      dxz     :     0.030323
      dyz     :     0.007418
      dx2y2   :     0.021513
      dxy     :     0.025641
 48 H s       :     0.616594  s :     0.616594
      pz      :     0.099764  p :     0.379580
      px      :     0.093804
      py      :     0.186011
      dz2     :     0.008538  d :     0.096845
      dxz     :     0.006360
      dyz     :     0.026555
      dx2y2   :     0.031313
      dxy     :     0.024080
 49 O s       :     3.150041  s :     3.150041
      pz      :     1.375339  p :     4.331094
      px      :     1.399197
      py      :     1.556558
      dz2     :     0.059504  d :     0.155110
      dxz     :     0.029922
      dyz     :     0.009159
      dx2y2   :     0.031372
      dxy     :     0.025152
      f0      :     0.006778  f :     0.026294
      f+1     :     0.008352
      f-1     :     0.002922
      f+2     :     0.000893
      f-2     :     0.000903
      f+3     :     0.002328
      f-3     :     0.004118
 50 H s       :     0.600205  s :     0.600205
      pz      :     0.219160  p :     0.410001
      px      :     0.089075
      py      :     0.101766
      dz2     :     0.035106  d :     0.097354
      dxz     :     0.025929
      dyz     :     0.032274
      dx2y2   :     0.001979
      dxy     :     0.002066
 51 H s       :     0.596614  s :     0.596614
      pz      :     0.100243  p :     0.473675
      px      :     0.236926
      py      :     0.136505
      dz2     :     0.009643  d :     0.106216
      dxz     :     0.028141
      dyz     :     0.005134
      dx2y2   :     0.031913
      dxy     :     0.031385
 52 O s       :     3.168621  s :     3.168621
      pz      :     1.527041  p :     4.429056
      px      :     1.418781
      py      :     1.483233
      dz2     :     0.010642  d :     0.104134
      dxz     :     0.025902
      dyz     :     0.018046
      dx2y2   :     0.021967
      dxy     :     0.027577
      f0      :     0.000788  f :     0.020069
      f+1     :     0.002969
      f-1     :     0.003102
      f+2     :     0.004472
      f-2     :     0.002648
      f+3     :     0.005050
      f-3     :     0.001040
 53 H s       :     0.626143  s :     0.626143
      pz      :     0.140238  p :     0.372581
      px      :     0.136766
      py      :     0.095578
      dz2     :     0.026733  d :     0.099038
      dxz     :     0.024919
      dyz     :     0.012666
      dx2y2   :     0.015356
      dxy     :     0.019365
 54 H s       :     0.623298  s :     0.623298
      pz      :     0.102575  p :     0.407348
      px      :     0.111804
      py      :     0.192969
      dz2     :     0.008976  d :     0.101528
      dxz     :     0.009594
      dyz     :     0.023998
      dx2y2   :     0.033788
      dxy     :     0.025172
 55 O s       :     3.158512  s :     3.158512
      pz      :     1.485681  p :     4.410318
      px      :     1.486762
      py      :     1.437875
      dz2     :     0.017015  d :     0.091034
      dxz     :     0.010128
      dyz     :     0.026254
      dx2y2   :     0.018856
      dxy     :     0.018781
      f0      :     0.000813  f :     0.017129
      f+1     :     0.002513
      f-1     :     0.003361
      f+2     :     0.003708
      f-2     :     0.001303
      f+3     :     0.001264
      f-3     :     0.004167
 56 H s       :     0.624290  s :     0.624290
      pz      :     0.141207  p :     0.373534
      px      :     0.094957
      py      :     0.137370
      dz2     :     0.028165  d :     0.099900
      dxz     :     0.014475
      dyz     :     0.024432
      dx2y2   :     0.015103
      dxy     :     0.017725
 57 H s       :     0.622587  s :     0.622587
      pz      :     0.107145  p :     0.447159
      px      :     0.222465
      py      :     0.117548
      dz2     :     0.011163  d :     0.106814
      dxz     :     0.027051
      dyz     :     0.007881
      dx2y2   :     0.033391
      dxy     :     0.027329
 58 O s       :     3.217077  s :     3.217077
      pz      :     1.560815  p :     4.519229
      px      :     1.397882
      py      :     1.560532
      dz2     :     0.011291  d :     0.063489
      dxz     :     0.004870
      dyz     :     0.015734
      dx2y2   :     0.026522
      dxy     :     0.005072
      f0      :     0.000250  f :     0.017166
      f+1     :     0.002817
      f-1     :     0.003094
      f+2     :     0.004439
      f-2     :     0.001090
      f+3     :     0.004246
      f-3     :     0.001230
 59 H s       :     0.624638  s :     0.624638
      pz      :     0.148687  p :     0.371353
      px      :     0.083030
      py      :     0.139637
      dz2     :     0.028576  d :     0.097866
      dxz     :     0.014353
      dyz     :     0.025162
      dx2y2   :     0.016731
      dxy     :     0.013044
 60 H s       :     0.623903  s :     0.623903
      pz      :     0.104792  p :     0.416926
      px      :     0.209836
      py      :     0.102297
      dz2     :     0.008112  d :     0.098792
      dxz     :     0.032746
      dyz     :     0.000730
      dx2y2   :     0.025617
      dxy     :     0.031587
 61 O s       :     3.214562  s :     3.214562
      pz      :     1.565819  p :     4.516454
      px      :     1.632172
      py      :     1.318463
      dz2     :     0.013837  d :     0.080931
      dxz     :     0.010775
      dyz     :     0.023348
      dx2y2   :     0.019310
      dxy     :     0.013661
      f0      :     0.001361  f :     0.016797
      f+1     :     0.001489
      f-1     :     0.003649
      f+2     :     0.002848
      f-2     :     0.003466
      f+3     :     0.002212
      f-3     :     0.001772
 62 H s       :     0.610865  s :     0.610865
      pz      :     0.167036  p :     0.383374
      px      :     0.117942
      py      :     0.098396
      dz2     :     0.025867  d :     0.091230
      dxz     :     0.019666
      dyz     :     0.019238
      dx2y2   :     0.012961
      dxy     :     0.013499
 63 H s       :     0.614857  s :     0.614857
      pz      :     0.106559  p :     0.372653
      px      :     0.111497
      py      :     0.154597
      dz2     :     0.009487  d :     0.098265
      dxz     :     0.002551
      dyz     :     0.031215
      dx2y2   :     0.022406
      dxy     :     0.032606
 64 O s       :     3.155550  s :     3.155550
      pz      :     1.497907  p :     4.383403
      px      :     1.544683
      py      :     1.340814
      dz2     :     0.012403  d :     0.108681
      dxz     :     0.020837
      dyz     :     0.027865
      dx2y2   :     0.015596
      dxy     :     0.031980
      f0      :     0.000697  f :     0.020488
      f+1     :     0.002579
      f-1     :     0.004367
      f+2     :     0.000724
      f-2     :     0.005987
      f+3     :     0.005110
      f-3     :     0.001025
 65 H s       :     0.635979  s :     0.635979
      pz      :     0.149288  p :     0.400703
      px      :     0.138657
      py      :     0.112759
      dz2     :     0.031087  d :     0.109908
      dxz     :     0.020690
      dyz     :     0.020111
      dx2y2   :     0.018559
      dxy     :     0.019462
 66 H s       :     0.600620  s :     0.600620
      pz      :     0.092137  p :     0.410111
      px      :     0.137697
      py      :     0.180277
      dz2     :     0.009349  d :     0.092023
      dxz     :     0.007747
      dyz     :     0.021274
      dx2y2   :     0.026221
      dxy     :     0.027432
 67 O s       :     3.185537  s :     3.185537
      pz      :     1.653343  p :     4.483395
      px      :     1.523016
      py      :     1.307036
      dz2     :     0.014338  d :     0.069263
      dxz     :     0.003757
      dyz     :     0.003018
      dx2y2   :     0.017577
      dxy     :     0.030574
      f0      :     0.002039  f :     0.017515
      f+1     :     0.001119
      f-1     :     0.001407
      f+2     :     0.000771
      f-2     :     0.001645
      f+3     :     0.004908
      f-3     :     0.005627
 68 H s       :     0.619105  s :     0.619105
      pz      :     0.120932  p :     0.419537
      px      :     0.188125
      py      :     0.110480
      dz2     :     0.011028  d :     0.103076
      dxz     :     0.024494
      dyz     :     0.013448
      dx2y2   :     0.031961
      dxy     :     0.022145
 69 H s       :     0.632391  s :     0.632391
      pz      :     0.126389  p :     0.404636
      px      :     0.124596
      py      :     0.153651
      dz2     :     0.009660  d :     0.108865
      dxz     :     0.004685
      dyz     :     0.034723
      dx2y2   :     0.025062
      dxy     :     0.034735
 70 O s       :     3.214461  s :     3.214461
      pz      :     1.482876  p :     4.499497
      px      :     1.519869
      py      :     1.496751
      dz2     :     0.009140  d :     0.079729
      dxz     :     0.024840
      dyz     :     0.021374
      dx2y2   :     0.012172
      dxy     :     0.012202
      f0      :     0.002117  f :     0.017774
      f+1     :     0.002264
      f-1     :     0.001217
      f+2     :     0.004206
      f-2     :     0.003324
      f+3     :     0.002225
      f-3     :     0.002421
 71 H s       :     0.597049  s :     0.597049
      pz      :     0.106779  p :     0.403058
      px      :     0.101184
      py      :     0.195095
      dz2     :     0.015534  d :     0.090083
      dxz     :     0.007211
      dyz     :     0.023111
      dx2y2   :     0.022844
      dxy     :     0.021382
 72 H s       :     0.629529  s :     0.629529
      pz      :     0.156488  p :     0.420420
      px      :     0.146659
      py      :     0.117272
      dz2     :     0.029259  d :     0.105209
      dxz     :     0.022403
      dyz     :     0.019357
      dx2y2   :     0.016287
      dxy     :     0.017903
 73 O s       :     3.199104  s :     3.199104
      pz      :     1.554304  p :     4.489651
      px      :     1.329064
      py      :     1.606283
      dz2     :     0.009745  d :     0.086387
      dxz     :     0.032656
      dyz     :     0.005511
      dx2y2   :     0.027661
      dxy     :     0.010814
      f0      :     0.002014  f :     0.019520
      f+1     :     0.004004
      f-1     :     0.001172
      f+2     :     0.004476
      f-2     :     0.004183
      f+3     :     0.001839
      f-3     :     0.001833
 74 H s       :     0.606385  s :     0.606385
      pz      :     0.148957  p :     0.382160
      px      :     0.114176
      py      :     0.119026
      dz2     :     0.024734  d :     0.094294
      dxz     :     0.019867
      dyz     :     0.018714
      dx2y2   :     0.016122
      dxy     :     0.014857
 75 H s       :     0.612714  s :     0.612714
      pz      :     0.148181  p :     0.499961
      px      :     0.227194
      py      :     0.124586
      dz2     :     0.016815  d :     0.109099
      dxz     :     0.032200
      dyz     :     0.007367
      dx2y2   :     0.020873
      dxy     :     0.031845
 76 O s       :     3.213462  s :     3.213462
      pz      :     1.448987  p :     4.468468
      px      :     1.470046
      py      :     1.549435
      dz2     :     0.008835  d :     0.078812
      dxz     :     0.021068
      dyz     :     0.021763
      dx2y2   :     0.004948
      dxy     :     0.022198
      f0      :     0.002372  f :     0.018599
      f+1     :     0.000977
      f-1     :     0.003075
      f+2     :     0.001298
      f-2     :     0.006469
      f+3     :     0.001885
      f-3     :     0.002524
 77 H s       :     0.623633  s :     0.623633
      pz      :     0.137866  p :     0.371726
      px      :     0.100649
      py      :     0.133211
      dz2     :     0.028696  d :     0.098602
      dxz     :     0.018032
      dyz     :     0.025043
      dx2y2   :     0.013084
      dxy     :     0.013747
 78 H s       :     0.611245  s :     0.611245
      pz      :     0.094012  p :     0.353000
      px      :     0.127994
      py      :     0.130994
      dz2     :     0.015810  d :     0.092298
      dxz     :     0.015343
      dyz     :     0.014388
      dx2y2   :     0.024023
      dxy     :     0.022734
 79 O s       :     3.130464  s :     3.130464
      pz      :     1.299655  p :     4.343486
      px      :     1.487943
      py      :     1.555889
      dz2     :     0.019106  d :     0.124140
      dxz     :     0.041793
      dyz     :     0.023406
      dx2y2   :     0.016775
      dxy     :     0.023060
      f0      :     0.001860  f :     0.021498
      f+1     :     0.005724
      f-1     :     0.002256
      f+2     :     0.004272
      f-2     :     0.003905
      f+3     :     0.002888
      f-3     :     0.000593
 80 H s       :     0.618683  s :     0.618683
      pz      :     0.176854  p :     0.471861
      px      :     0.150416
      py      :     0.144591
      dz2     :     0.030554  d :     0.110370
      dxz     :     0.029698
      dyz     :     0.027305
      dx2y2   :     0.011484
      dxy     :     0.011330
 81 H s       :     0.614143  s :     0.614143
      pz      :     0.119170  p :     0.373268
      px      :     0.145845
      py      :     0.108253
      dz2     :     0.026113  d :     0.103704
      dxz     :     0.026593
      dyz     :     0.020529
      dx2y2   :     0.014194
      dxy     :     0.016275
 82 O s       :     3.188095  s :     3.188095
      pz      :     1.455911  p :     4.415745
      px      :     1.379954
      py      :     1.579880
      dz2     :     0.049840  d :     0.124930
      dxz     :     0.025468
      dyz     :     0.008116
      dx2y2   :     0.013111
      dxy     :     0.028393
      f0      :     0.004269  f :     0.021634
      f+1     :     0.006025
      f-1     :     0.002422
      f+2     :     0.001143
      f-2     :     0.002981
      f+3     :     0.001267
      f-3     :     0.003528
 83 H s       :     0.590838  s :     0.590838
      pz      :     0.077539  p :     0.332621
      px      :     0.129129
      py      :     0.125953
      dz2     :     0.008127  d :     0.087538
      dxz     :     0.018128
      dyz     :     0.008089
      dx2y2   :     0.027550
      dxy     :     0.025643
 84 H s       :     0.602844  s :     0.602844
      pz      :     0.177496  p :     0.435240
      px      :     0.142522
      py      :     0.115222
      dz2     :     0.032195  d :     0.100209
      dxz     :     0.021752
      dyz     :     0.021107
      dx2y2   :     0.011366
      dxy     :     0.013788
 85 O s       :     3.191387  s :     3.191387
      pz      :     1.473040  p :     4.430804
      px      :     1.381753
      py      :     1.576011
      dz2     :     0.030061  d :     0.112806
      dxz     :     0.012882
      dyz     :     0.013751
      dx2y2   :     0.045871
      dxy     :     0.010241
      f0      :     0.003145  f :     0.021169
      f+1     :     0.005015
      f-1     :     0.003940
      f+2     :     0.001240
      f-2     :     0.001414
      f+3     :     0.004365
      f-3     :     0.002050
 86 H s       :     0.586639  s :     0.586639
      pz      :     0.203443  p :     0.434006
      px      :     0.100885
      py      :     0.129678
      dz2     :     0.035478  d :     0.099634
      dxz     :     0.022060
      dyz     :     0.029240
      dx2y2   :     0.006871
      dxy     :     0.005985
 87 H s       :     0.605175  s :     0.605175
      pz      :     0.089593  p :     0.418047
      px      :     0.225120
      py      :     0.103335
      dz2     :     0.008413  d :     0.093563
      dxz     :     0.028311
      dyz     :     0.000134
      dx2y2   :     0.024425
      dxy     :     0.032279
 88 O s       :     3.244814  s :     3.244814
      pz      :     1.345744  p :     4.492634
      px      :     1.534212
      py      :     1.612678
      dz2     :     0.015312  d :     0.080435
      dxz     :     0.035622
      dyz     :     0.012086
      dx2y2   :     0.003936
      dxy     :     0.013479
      f0      :     0.002612  f :     0.019013
      f+1     :     0.006075
      f-1     :     0.000765
      f+2     :     0.002278
      f-2     :     0.004966
      f+3     :     0.001242
      f-3     :     0.001074
 89 H s       :     0.630197  s :     0.630197
      pz      :     0.106612  p :     0.387326
      px      :     0.145115
      py      :     0.135600
      dz2     :     0.021216  d :     0.096843
      dxz     :     0.019196
      dyz     :     0.015701
      dx2y2   :     0.021690
      dxy     :     0.019040
 90 H s       :     0.585493  s :     0.585493
      pz      :     0.211584  p :     0.471095
      px      :     0.154818
      py      :     0.104693
      dz2     :     0.024664  d :     0.092057
      dxz     :     0.027455
      dyz     :     0.022556
      dx2y2   :     0.008883
      dxy     :     0.008499
 91 O s       :     3.197779  s :     3.197779
      pz      :     1.399202  p :     4.486850
      px      :     1.495738
      py      :     1.591911
      dz2     :     0.025243  d :     0.095339
      dxz     :     0.020872
      dyz     :     0.016756
      dx2y2   :     0.011232
      dxy     :     0.021236
      f0      :     0.003373  f :     0.016603
      f+1     :     0.002099
      f-1     :     0.003126
      f+2     :     0.000576
      f-2     :     0.003723
      f+3     :     0.002012
      f-3     :     0.001694
 92 H s       :     0.592502  s :     0.592502
      pz      :     0.128822  p :     0.455194
      px      :     0.155713
      py      :     0.170659
      dz2     :     0.016184  d :     0.093654
      dxz     :     0.014148
      dyz     :     0.015533
      dx2y2   :     0.025517
      dxy     :     0.022271
 93 H s       :     0.631081  s :     0.631081
      pz      :     0.165416  p :     0.374514
      px      :     0.101127
      py      :     0.107971
      dz2     :     0.032903  d :     0.095764
      dxz     :     0.025566
      dyz     :     0.027012
      dx2y2   :     0.004388
      dxy     :     0.005896
 94 O s       :     3.179441  s :     3.179441
      pz      :     1.381703  p :     4.457037
      px      :     1.551342
      py      :     1.523992
      dz2     :     0.006780  d :     0.078255
      dxz     :     0.016025
      dyz     :     0.031135
      dx2y2   :     0.010520
      dxy     :     0.013794
      f0      :     0.002154  f :     0.017058
      f+1     :     0.001116
      f-1     :     0.002984
      f+2     :     0.002955
      f-2     :     0.004889
      f+3     :     0.001847
      f-3     :     0.001113
 95 H s       :     0.628308  s :     0.628308
      pz      :     0.118886  p :     0.385306
      px      :     0.111724
      py      :     0.154696
      dz2     :     0.025400  d :     0.103423
      dxz     :     0.016324
      dyz     :     0.024507
      dx2y2   :     0.017791
      dxy     :     0.019401
 96 H s       :     0.631352  s :     0.631352
      pz      :     0.133926  p :     0.413424
      px      :     0.136342
      py      :     0.143156
      dz2     :     0.027846  d :     0.104472
      dxz     :     0.020323
      dyz     :     0.023230
      dx2y2   :     0.016945
      dxy     :     0.016130
 97 O s       :     3.220471  s :     3.220471
      pz      :     1.390000  p :     4.483248
      px      :     1.580859
      py      :     1.512389
      dz2     :     0.031466  d :     0.065063
      dxz     :     0.002738
      dyz     :     0.006004
      dx2y2   :     0.004809
      dxy     :     0.020047
      f0      :     0.008017  f :     0.018514
      f+1     :     0.002448
      f-1     :     0.002696
      f+2     :     0.000097
      f-2     :     0.000832
      f+3     :     0.003015
      f-3     :     0.001409
 98 H s       :     0.629666  s :     0.629666
      pz      :     0.176800  p :     0.404436
      px      :     0.117109
      py      :     0.110527
      dz2     :     0.033869  d :     0.107329
      dxz     :     0.037155
      dyz     :     0.035875
      dx2y2   :     0.000295
      dxy     :     0.000135
 99 H s       :     0.607460  s :     0.607460
      pz      :     0.085691  p :     0.407496
      px      :     0.146328
      py      :     0.175477
      dz2     :     0.011000  d :     0.092742
      dxz     :     0.010404
      dyz     :     0.015782
      dx2y2   :     0.031446
      dxy     :     0.024110
100 O s       :     3.162381  s :     3.162381
      pz      :     1.456992  p :     4.349604
      px      :     1.596387
      py      :     1.296225
      dz2     :     0.030946  d :     0.097045
      dxz     :     0.004796
      dyz     :     0.031516
      dx2y2   :     0.024074
      dxy     :     0.005714
      f0      :     0.005251  f :     0.022005
      f+1     :     0.001187
      f-1     :     0.005326
      f+2     :     0.005192
      f-2     :     0.001836
      f+3     :     0.002147
      f-3     :     0.001067
101 H s       :     0.612320  s :     0.612320
      pz      :     0.157567  p :     0.382542
      px      :     0.117596
      py      :     0.107378
      dz2     :     0.030353  d :     0.104861
      dxz     :     0.021378
      dyz     :     0.023445
      dx2y2   :     0.013297
      dxy     :     0.016389
102 H s       :     0.622238  s :     0.622238
      pz      :     0.130610  p :     0.389362
      px      :     0.120611
      py      :     0.138141
      dz2     :     0.016627  d :     0.107073
      dxz     :     0.009153
      dyz     :     0.031487
      dx2y2   :     0.020368
      dxy     :     0.029438
103 O s       :     3.168143  s :     3.168143
      pz      :     1.446782  p :     4.440355
      px      :     1.493673
      py      :     1.499900
      dz2     :     0.029696  d :     0.087373
      dxz     :     0.021059
      dyz     :     0.004739
      dx2y2   :     0.010168
      dxy     :     0.021712
      f0      :     0.003377  f :     0.018728
      f+1     :     0.005366
      f-1     :     0.002804
      f+2     :     0.001202
      f-2     :     0.001100
      f+3     :     0.004108
      f-3     :     0.000771
104 H s       :     0.608458  s :     0.608458
      pz      :     0.166337  p :     0.367712
      px      :     0.108952
      py      :     0.092424
      dz2     :     0.034688  d :     0.098833
      dxz     :     0.026743
      dyz     :     0.023910
      dx2y2   :     0.006605
      dxy     :     0.006887
105 H s       :     0.633671  s :     0.633671
      pz      :     0.109345  p :     0.433897
      px      :     0.149644
      py      :     0.174907
      dz2     :     0.008467  d :     0.113900
      dxz     :     0.013656
      dyz     :     0.024408
      dx2y2   :     0.040927
      dxy     :     0.026443
106 O s       :     3.176921  s :     3.176921
      pz      :     1.389143  p :     4.474202
      px      :     1.651742
      py      :     1.433317
      dz2     :     0.028935  d :     0.094740
      dxz     :     0.007461
      dyz     :     0.022303
      dx2y2   :     0.024172
      dxy     :     0.011869
      f0      :     0.005494  f :     0.018314
      f+1     :     0.002409
      f-1     :     0.002364
      f+2     :     0.002656
      f-2     :     0.000733
      f+3     :     0.001693
      f-3     :     0.002965
107 H s       :     0.633140  s :     0.633140
      pz      :     0.171275  p :     0.377262
      px      :     0.120205
      py      :     0.085782
      dz2     :     0.035467  d :     0.100467
      dxz     :     0.032652
      dyz     :     0.026338
      dx2y2   :     0.003424
      dxy     :     0.002586
108 H s       :     0.589341  s :     0.589341
      pz      :     0.100244  p :     0.497830
      px      :     0.128009
      py      :     0.269577
      dz2     :     0.013165  d :     0.102737
      dxz     :     0.003915
      dyz     :     0.024918
      dx2y2   :     0.026233
      dxy     :     0.034506
109 O s       :     3.200857  s :     3.200857
      pz      :     1.588929  p :     4.512505
      px      :     1.544412
      py      :     1.379164
      dz2     :     0.013540  d :     0.077216
      dxz     :     0.015833
      dyz     :     0.007974
      dx2y2   :     0.027292
      dxy     :     0.012577
      f0      :     0.000729  f :     0.016346
      f+1     :     0.001775
      f-1     :     0.002546
      f+2     :     0.003287
      f-2     :     0.001610
      f+3     :     0.000879
      f-3     :     0.005518
110 H s       :     0.616014  s :     0.616014
      pz      :     0.099463  p :     0.382893
      px      :     0.093477
      py      :     0.189952
      dz2     :     0.008141  d :     0.093792
      dxz     :     0.000124
      dyz     :     0.031155
      dx2y2   :     0.024893
      dxy     :     0.029479
111 H s       :     0.633164  s :     0.633164
      pz      :     0.147408  p :     0.410170
      px      :     0.170348
      py      :     0.092414
      dz2     :     0.026199  d :     0.102915
      dxz     :     0.025597
      dyz     :     0.012051
      dx2y2   :     0.022322
      dxy     :     0.016746
112 O s       :     3.176943  s :     3.176943
      pz      :     1.576848  p :     4.463928
      px      :     1.349159
      py      :     1.537922
      dz2     :     0.005093  d :     0.064668
      dxz     :     0.016140
      dyz     :     0.013673
      dx2y2   :     0.017193
      dxy     :     0.012568
      f0      :     0.001989  f :     0.017034
      f+1     :     0.000948
      f-1     :     0.001190
      f+2     :     0.004861
      f-2     :     0.003514
      f+3     :     0.004210
      f-3     :     0.000321
113 H s       :     0.626622  s :     0.626622
      pz      :     0.129579  p :     0.400364
      px      :     0.160535
      py      :     0.110250
      dz2     :     0.013555  d :     0.108162
      dxz     :     0.035274
      dyz     :     0.003558
      dx2y2   :     0.022500
      dxy     :     0.033275
114 H s       :     0.629231  s :     0.629231
      pz      :     0.160915  p :     0.432287
      px      :     0.106546
      py      :     0.164826
      dz2     :     0.025036  d :     0.106339
      dxz     :     0.015126
      dyz     :     0.023753
      dx2y2   :     0.025427
      dxy     :     0.016998
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 


                      *****************************
                      * 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      6.3303     6.0000    -0.3303     3.6807     3.6807    -0.0000
  1 H      0.8369     1.0000     0.1631     0.9781     0.9781    -0.0000
  2 H      0.8347     1.0000     0.1653     0.9712     0.9712    -0.0000
  3 C      6.3139     6.0000    -0.3139     3.6185     3.6185     0.0000
  4 H      0.8660     1.0000     0.1340     0.9698     0.9698     0.0000
  5 H      0.8280     1.0000     0.1720     0.9917     0.9917    -0.0000
  6 C      6.0384     6.0000    -0.0384     3.2541     3.2541     0.0000
  7 H      0.8371     1.0000     0.1629     0.9889     0.9889    -0.0000
  8 H      0.8646     1.0000     0.1354     1.0065     1.0065     0.0000
  9 C      6.3111     6.0000    -0.3111     3.6557     3.6557    -0.0000
 10 H      0.7223     1.0000     0.2777     0.8555     0.8555    -0.0000
 11 H      0.7473     1.0000     0.2527     0.8748     0.8748    -0.0000
 12 O      8.6775     8.0000    -0.6775     1.9229     1.9229    -0.0000
 13 H      0.7328     1.0000     0.2672     0.9935     0.9935    -0.0000
 14 O      8.5228     8.0000    -0.5228     2.0004     2.0004    -0.0000
 15 H      0.6574     1.0000     0.3426     0.8840     0.8840    -0.0000
 16 O      8.5453     8.0000    -0.5453     1.8243     1.8243    -0.0000
 17 H      0.7142     1.0000     0.2858     0.9521     0.9521    -0.0000
 18 H      0.7505     1.0000     0.2495     0.9579     0.9579    -0.0000
 19 O      8.4806     8.0000    -0.4806     1.9512     1.9512    -0.0000
 20 H      0.7024     1.0000     0.2976     0.9489     0.9489     0.0000
 21 H      0.7844     1.0000     0.2156     1.0034     1.0034     0.0000
 22 O      8.5940     8.0000    -0.5940     2.1249     2.1249    -0.0000
 23 H      0.6883     1.0000     0.3117     0.9300     0.9300    -0.0000
 24 H      0.7265     1.0000     0.2735     0.9461     0.9461    -0.0000
 25 O      8.7223     8.0000    -0.7223     1.9637     1.9637     0.0000
 26 H      0.6639     1.0000     0.3361     0.8988     0.8988     0.0000
 27 H      0.6920     1.0000     0.3080     0.8810     0.8810    -0.0000
 28 O      8.5706     8.0000    -0.5706     1.9813     1.9813     0.0000
 29 H      0.6745     1.0000     0.3255     0.9179     0.9179     0.0000
 30 H      0.7477     1.0000     0.2523     0.9692     0.9692     0.0000
 31 O      8.5552     8.0000    -0.5552     1.8937     1.8937    -0.0000
 32 H      0.7445     1.0000     0.2555     0.9769     0.9769     0.0000
 33 H      0.7100     1.0000     0.2900     0.9859     0.9859     0.0000
 34 O      8.4817     8.0000    -0.4817     1.9949     1.9949    -0.0000
 35 H      0.7225     1.0000     0.2775     0.9434     0.9434     0.0000
 36 H      0.7389     1.0000     0.2611     0.9694     0.9694    -0.0000
 37 O      8.5386     8.0000    -0.5386     1.9542     1.9542    -0.0000
 38 H      0.7652     1.0000     0.2348     1.0222     1.0222    -0.0000
 39 H      0.6718     1.0000     0.3282     0.9241     0.9241    -0.0000
 40 O      8.6459     8.0000    -0.6459     1.8291     1.8291     0.0000
 41 H      0.6414     1.0000     0.3586     0.8871     0.8871    -0.0000
 42 H      0.6928     1.0000     0.3072     0.9587     0.9587     0.0000
 43 O      8.5523     8.0000    -0.5523     1.8203     1.8203    -0.0000
 44 H      0.7542     1.0000     0.2458     0.9806     0.9806    -0.0000
 45 H      0.6859     1.0000     0.3141     0.9244     0.9244    -0.0000
 46 O      8.4557     8.0000    -0.4557     1.9592     1.9592     0.0000
 47 H      0.7642     1.0000     0.2358     0.9914     0.9914     0.0000
 48 H      0.7405     1.0000     0.2595     0.9876     0.9876    -0.0000
 49 O      8.5748     8.0000    -0.5748     1.9206     1.9206    -0.0000
 50 H      0.6804     1.0000     0.3196     0.8998     0.8998    -0.0000
 51 H      0.7308     1.0000     0.2692     0.9720     0.9720    -0.0000
 52 O      8.5440     8.0000    -0.5440     1.9510     1.9510    -0.0000
 53 H      0.7581     1.0000     0.2419     0.9800     0.9800    -0.0000
 54 H      0.7234     1.0000     0.2766     0.9446     0.9446    -0.0000
 55 O      8.5326     8.0000    -0.5326     1.9042     1.9042     0.0000
 56 H      0.7401     1.0000     0.2599     0.9737     0.9737     0.0000
 57 H      0.7221     1.0000     0.2779     0.9613     0.9613     0.0000
 58 O      8.6075     8.0000    -0.6075     1.8090     1.8090    -0.0000
 59 H      0.7224     1.0000     0.2776     0.9670     0.9670    -0.0000
 60 H      0.7009     1.0000     0.2991     0.9221     0.9221     0.0000
 61 O      8.6471     8.0000    -0.6471     1.8855     1.8855    -0.0000
 62 H      0.7132     1.0000     0.2868     0.9764     0.9764    -0.0000
 63 H      0.6538     1.0000     0.3462     0.9269     0.9269    -0.0000
 64 O      8.4773     8.0000    -0.4773     1.9615     1.9615    -0.0000
 65 H      0.7756     1.0000     0.2244     0.9891     0.9891    -0.0000
 66 H      0.6949     1.0000     0.3051     0.9317     0.9317     0.0000
 67 O      8.5283     8.0000    -0.5283     1.9066     1.9066    -0.0000
 68 H      0.7537     1.0000     0.2463     1.0079     1.0079    -0.0000
 69 H      0.7330     1.0000     0.2670     0.9753     0.9753    -0.0000
 70 O      8.6039     8.0000    -0.6039     1.7721     1.7721     0.0000
 71 H      0.6366     1.0000     0.3634     0.8546     0.8546     0.0000
 72 H      0.7706     1.0000     0.2294     0.9862     0.9862    -0.0000
 73 O      8.5852     8.0000    -0.5852     1.9224     1.9224     0.0000
 74 H      0.7241     1.0000     0.2759     0.9507     0.9507     0.0000
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599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9956 B(  0-C ,  2-H ) :   1.0613 B(  0-C ,  3-C ) :   0.6455 
B(  0-C ,  6-C ) :   0.1042 B(  0-C , 14-O ) :   0.8814 B(  0-C , 49-O ) :  -0.1064 
B(  3-C ,  4-H ) :   1.0146 B(  3-C ,  5-H ) :   1.0488 B(  3-C ,  6-C ) :   0.6493 
B(  3-C ,  9-C ) :   0.1751 B(  6-C ,  7-H ) :   0.9778 B(  6-C ,  8-H ) :   1.0438 
B(  6-C ,  9-C ) :   0.6164 B(  9-C , 10-H ) :   0.9324 B(  9-C , 11-H ) :   0.9343 
B(  9-C , 12-O ) :   0.8439 B(  9-C , 16-O ) :  -0.1163 B(  9-C , 82-O ) :   0.1367 
B( 12-O , 13-H ) :   0.9544 B( 12-O , 16-O ) :   0.1027 B( 14-O , 15-H ) :   0.9639 
B( 14-O , 49-O ) :   0.2164 B( 15-H , 49-O ) :  -0.1068 B( 16-O , 17-H ) :   0.8743 
B( 16-O , 18-H ) :   0.9107 B( 19-O , 20-H ) :   0.9009 B( 19-O , 21-H ) :   0.9624 
B( 22-O , 23-H ) :   0.8942 B( 22-O , 24-H ) :   0.9693 B( 22-O , 76-O ) :   0.1011 
B( 25-O , 26-H ) :   0.8748 B( 25-O , 27-H ) :   0.9022 B( 28-O , 29-H ) :   0.8985 
B( 28-O , 30-H ) :   0.9433 B( 31-O , 32-H ) :   0.9186 B( 31-O , 33-H ) :   0.8574 
B( 34-O , 35-H ) :   0.9359 B( 34-O , 36-H ) :   0.9566 B( 37-O , 38-H ) :   0.9710 
B( 37-O , 39-H ) :   0.9117 B( 40-O , 41-H ) :   0.8747 B( 40-O , 42-H ) :   0.9402 
B( 43-O , 44-H ) :   0.9122 B( 43-O , 45-H ) :   0.9053 B( 46-O , 47-H ) :   0.9693 
B( 46-O , 48-H ) :   0.9230 B( 49-O , 50-H ) :   0.8680 B( 49-O , 51-H ) :   0.8980 
B( 52-O , 53-H ) :   0.9725 B( 52-O , 54-H ) :   0.9410 B( 55-O , 56-H ) :   0.9580 
B( 55-O , 57-H ) :   0.9109 B( 58-O , 59-H ) :   0.9576 B( 58-O , 60-H ) :   0.8565 
B( 61-O , 62-H ) :   0.9253 B( 61-O , 63-H ) :   0.9299 B( 64-O , 65-H ) :   0.9723 
B( 64-O , 66-H ) :   0.8885 B( 67-O , 68-H ) :   0.9458 B( 67-O , 69-H ) :   0.9646 
B( 70-O , 71-H ) :   0.7898 B( 70-O , 72-H ) :   0.9408 B( 73-O , 74-H ) :   0.9053 
B( 73-O , 75-H ) :   0.9525 B( 76-O , 77-H ) :   0.9840 B( 76-O , 78-H ) :   0.9078 
B( 79-O , 80-H ) :   0.9689 B( 79-O , 81-H ) :   0.9679 B( 82-O , 83-H ) :   0.9001 
B( 82-O , 84-H ) :   0.9276 B( 85-O , 86-H ) :   0.9085 B( 85-O , 87-H ) :   0.9807 
B( 88-O , 89-H ) :   0.9386 B( 88-O , 90-H ) :   0.8259 B( 91-O , 92-H ) :   0.8635 
B( 91-O , 93-H ) :   0.9148 B( 94-O , 95-H ) :   0.9512 B( 94-O , 96-H ) :   0.9733 
B( 97-O , 98-H ) :   0.9493 B( 97-O , 99-H ) :   0.8965 B(100-O ,101-H ) :   0.9443 
B(100-O ,102-H ) :   0.9641 B(103-O ,104-H ) :   0.9237 B(103-O ,105-H ) :   0.9740 
B(106-O ,107-H ) :   0.9591 B(106-O ,108-H ) :   0.8525 B(109-O ,110-H ) :   0.9339 
B(109-O ,111-H ) :   0.9503 B(112-O ,113-H ) :   0.9356 B(112-O ,114-H ) :   0.9515 


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

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

Total SCF time: 0 days 0 hours 14 min 15 sec 

Total time                  ....     855.613 sec
Sum of individual times     ....     833.788 sec  ( 97.4%)

Fock matrix formation       ....     749.706 sec  ( 87.6%)
  Split-RI-J                ....      61.243 sec  (  8.2% of F)
  Chain of spheres X        ....     634.864 sec  ( 84.7% of F)
  XC integration            ....      43.214 sec  (  5.8% of F)
    Basis function eval.    ....       8.173 sec  ( 18.9% of XC)
    Density eval.           ....      18.928 sec  ( 43.8% of XC)
    XC-Functional eval.     ....       0.337 sec  (  0.8% of XC)
    XC-Potential eval.      ....      10.668 sec  ( 24.7% of XC)
Diagonalization             ....      13.458 sec  (  1.6%)
Density matrix formation    ....       2.601 sec  (  0.3%)
Population analysis         ....       4.455 sec  (  0.5%)
Initial guess               ....       7.110 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      14.367 sec  (  1.7%)
SOSCF solution              ....      16.424 sec  (  1.9%)
Grid generation             ....      25.668 sec  (  3.0%)

Maximum memory used throughout the entire SCF-calculation: 1287.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2994.382056284444
-------------------------   --------------------



           ************************************************************
           *        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                  ...  619
Basis set dimensions             ... 2858
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 ( 31.1 sec)
RI-J gradient            (SHARK) ... done ( 13.7 sec)
COSX-gradient                    ... done (163.5 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1512 FIXED CARTESIAN COORDINATES
   1   C   :   -0.000219532   -0.027368973    0.002564273
   2   H   :    0.006740431    0.007871840    0.009000942
   3   H   :    0.007622121    0.013302161   -0.001771091
   4   C   :    0.013218108   -0.012240969   -0.029325237
   5   H   :    0.013292730    0.028345145    0.023105640
   6   H   :   -0.000277276   -0.014492177   -0.005233888
   7   C   :   -0.056253390   -0.037358440    0.027563147
   8   H   :    0.004283895   -0.003729080   -0.013435929
   9   H   :    0.027279745    0.018704698    0.016650281
  10   C   :   -0.012578740    0.038799742   -0.023991782
  11   H   :   -0.010827782   -0.014516241   -0.015496374
  12   H   :   -0.009391685   -0.001807440    0.010582084
  13   O   :    0.049782201    0.005342014    0.015009286
  14   H   :   -0.017640583   -0.004112063   -0.002005853
  15   O   :   -0.013983856    0.001436938   -0.009742707
  16   H   :    0.003438876   -0.006113864    0.000827030
  17   O   :   -0.003606771   -0.035215484    0.013334769
  18   H   :   -0.008061152    0.004529391   -0.006153375
  19   H   :    0.002800736    0.025612886   -0.009195290
  20   O   :   -0.005160023   -0.017721379   -0.020945439
  21   H   :   -0.005191561   -0.002227722    0.007837983
  22   H   :    0.003325318    0.023059038    0.013802594
  23   O   :   -0.006331938   -0.000115323    0.016325498
  24   H   :    0.000686732    0.003226129   -0.015893824
  25   H   :    0.005912116   -0.000315260    0.000281036
  26   O   :    0.015377399   -0.021673812   -0.033725198
  27   H   :   -0.017850815    0.025580287    0.013293138
  28   H   :    0.000715241    0.000162634    0.012604539
  29   O   :    0.000267043    0.017403756    0.013642551
  30   H   :   -0.010483936   -0.019547702   -0.001119141
  31   H   :    0.012536947    0.002632702    0.000267356
  32   O   :   -0.003870364    0.009030049   -0.014612288
  33   H   :   -0.001343200   -0.004381822    0.009844425
  34   H   :    0.005588077    0.005006768    0.006453561
  35   O   :   -0.004743732   -0.012216165    0.014792032
  36   H   :    0.001506977    0.005322843   -0.002804595
  37   H   :   -0.010402200    0.009939849   -0.004461048
  38   O   :    0.047162282   -0.024717384    0.022016105
  39   H   :   -0.032737517   -0.003460690   -0.011349626
  40   H   :   -0.001220489    0.025736511   -0.012154222
  41   O   :    0.038230172    0.006471595    0.020150046
  42   H   :   -0.007133778   -0.008034366   -0.003258256
  43   H   :   -0.017636294    0.012828302   -0.008933555
  44   O   :   -0.035722036   -0.004636468    0.011711292
  45   H   :    0.006310679    0.010037764    0.005284545
  46   H   :    0.018556773   -0.007989392   -0.007032684
  47   O   :   -0.030974341    0.001486529   -0.018269924
  48   H   :    0.029313516   -0.008776405    0.015389035
  49   H   :    0.009360934   -0.004446373    0.004528250
  50   O   :    0.009163292    0.014121968   -0.015365151
  51   H   :    0.009531544   -0.000449158   -0.004545293
  52   H   :   -0.019952680   -0.003580757    0.009450306
  53   O   :    0.002167886   -0.010531230   -0.004824811
  54   H   :   -0.000565928    0.006046636   -0.003654112
  55   H   :   -0.000121891    0.013348526   -0.005120228
  56   O   :   -0.040363280    0.009110225   -0.000308123
  57   H   :    0.009494833    0.003241014   -0.007233549
  58   H   :    0.035807067   -0.007089789   -0.000602657
  59   O   :    0.000409905   -0.007211320   -0.003676744
  60   H   :   -0.004115119   -0.001054638    0.000806317
  61   H   :    0.008533605    0.004558842    0.008706154
  62   O   :   -0.011988861    0.008450716   -0.004547675
  63   H   :    0.011242736   -0.011382810    0.014144077
  64   H   :    0.000700273   -0.009583429    0.000211329
  65   O   :   -0.017257912   -0.028660940    0.024039586
  66   H   :    0.026901185    0.023471956   -0.022112935
  67   H   :   -0.002169323    0.009284664   -0.003853902
  68   O   :   -0.025319035   -0.019571162    0.018552474
  69   H   :    0.010692970   -0.013630403    0.001393123
  70   H   :    0.014878325    0.038833376   -0.009589434
  71   O   :    0.009283460    0.011501655   -0.037969869
  72   H   :   -0.000765222   -0.010198683    0.007389646
  73   H   :   -0.011346892    0.000727442    0.016456607
  74   O   :    0.036671103    0.004838153   -0.000118073
  75   H   :    0.008272858   -0.011549901   -0.017893326
  76   H   :   -0.040787859    0.000613218    0.002219080
  77   O   :    0.020747301    0.010061141   -0.010207606
  78   H   :   -0.002956895   -0.001347431    0.002730571
  79   H   :   -0.010182257   -0.004566747    0.004405218
  80   O   :   -0.038134051    0.031687815    0.022421727
  81   H   :    0.027161341   -0.013319667   -0.033643300
  82   H   :    0.016887928   -0.000996151    0.020190630
  83   O   :    0.039599718   -0.012325949    0.005617272
  84   H   :   -0.012884363    0.001849145    0.012913978
  85   H   :   -0.002785243   -0.002503882   -0.005727870
  86   O   :   -0.016955996   -0.001524730   -0.005317738
  87   H   :    0.010487998   -0.007939285    0.001317161
  88   H   :    0.005684578   -0.008002997   -0.005340890
  89   O   :   -0.030992199   -0.007218779   -0.008832154
  90   H   :    0.012573657    0.006883071    0.009445228
  91   H   :    0.022012800    0.006318567    0.006323155
  92   O   :   -0.010571711    0.008696319    0.004343394
  93   H   :   -0.012782804    0.001758767    0.012114309
  94   H   :    0.017822651   -0.003654800   -0.013118631
  95   O   :   -0.020676286   -0.029146886   -0.000024639
  96   H   :    0.008322977    0.017185933   -0.014653048
  97   H   :    0.005583554    0.010361991    0.004591744
  98   O   :   -0.006636537    0.027243965    0.020073675
  99   H   :    0.003262266   -0.016808401   -0.031271511
 100   H   :    0.007719989   -0.010582068    0.014944093
 101   O   :    0.006577880    0.006602109    0.010556972
 102   H   :    0.000551071    0.031153605   -0.014800107
 103   H   :   -0.004684345   -0.033714178   -0.007698624
 104   O   :    0.033945318   -0.040419514   -0.002529564
 105   H   :    0.008829619   -0.005915558    0.010366569
 106   H   :   -0.029666150    0.035898841   -0.001417264
 107   O   :    0.009317308   -0.029594793   -0.001456613
 108   H   :   -0.002245981    0.002950568    0.004823216
 109   H   :    0.000753440    0.008474364    0.003809086
 110   O   :    0.014304693   -0.004015917   -0.007063624
 111   H   :    0.003835648    0.010623112    0.000888750
 112   H   :   -0.014057953    0.005295825    0.004249410
 113   O   :    0.019452436    0.024078856    0.021270001
 114   H   :   -0.042286596    0.002250464   -0.005096865
 115   H   :    0.021413728   -0.026282651   -0.013344625
 116   Q   :   -0.012205028   -0.069870708   -0.237309760
 117   Q   :    0.192219618   -0.018214839    0.146370200
 118   Q   :   -0.169335044    0.079221997    0.094907649
 119   Q   :   -0.166182470   -0.170848040   -0.150565535
 120   Q   :    0.170534708    0.168114762   -0.132571678
 121   Q   :   -0.012998455    0.023809480    0.280796155
 122   Q   :    0.232348138    0.009304952    0.185204421
 123   Q   :   -0.150593689    0.198312565   -0.075473690
 124   Q   :   -0.073503588   -0.194942400   -0.113130780
 125   Q   :    0.157218540    0.185986004   -0.086451604
 126   Q   :   -0.038899241   -0.089825921    0.274388197
 127   Q   :   -0.119859031   -0.101544128   -0.174546403
 128   Q   :    0.060563849    0.178154873   -0.212069021
 129   Q   :    0.149826033   -0.151825656    0.130029954
 130   Q   :   -0.203770103   -0.037533928    0.082811123
 131   Q   :    0.104380488   -0.225104851   -0.158827969
 132   Q   :   -0.017677738   -0.014979275    0.298353053
 133   Q   :   -0.090229917    0.230256851   -0.134363338
 134   Q   :    0.096092386   -0.098558048   -0.213460774
 135   Q   :   -0.291140955    0.044192892    0.056194804
 136   Q   :    0.183916177    0.066729387    0.156216656
 137   Q   :    0.181272496   -0.164975307   -0.127081708
 138   Q   :   -0.159605270   -0.134538880    0.229092285
 139   Q   :   -0.027411111    0.300196322   -0.097910343
 140   Q   :   -0.043791029   -0.101812969   -0.251971112
 141   Q   :    0.155651247   -0.129485389    0.228753376
 142   Q   :   -0.120463379    0.242542862    0.024057120
 143   Q   :   -0.074475760    0.187480373    0.186293653
 144   Q   :    0.101602080    0.070784923   -0.256231828
 145   Q   :   -0.026643621   -0.267139532    0.076409470
 146   Q   :    0.092909804   -0.234332112   -0.120828095
 147   Q   :   -0.140954655    0.034569000    0.227545132
 148   Q   :    0.044590371    0.201684157   -0.111537951
 149   Q   :    0.148504917   -0.235721396   -0.010955799
 150   Q   :    0.079830876    0.223481621   -0.125989826
 151   Q   :   -0.236546066    0.004149571    0.130157930
 152   Q   :    0.229663982   -0.028510058   -0.210224238
 153   Q   :   -0.005949256    0.270959681    0.160175090
 154   Q   :   -0.222080424   -0.240775299    0.046386582
 155   Q   :   -0.159556430   -0.016029291   -0.211651338
 156   Q   :    0.211530187   -0.197383976    0.056429376
 157   Q   :   -0.049195622    0.206511200    0.163261729
 158   Q   :    0.212421702   -0.007559723   -0.194988654
 159   Q   :   -0.000253784    0.027487369    0.252164510
 160   Q   :   -0.208124101   -0.011836610   -0.065808184
 161   Q   :    0.182073948    0.105033967    0.097640971
 162   Q   :   -0.056695258   -0.046602015   -0.251171361
 163   Q   :   -0.123076224   -0.062138180    0.154001581
 164   Q   :    0.197055682    0.029362311   -0.147763078
 165   Q   :   -0.136091852    0.155251825    0.113306185
 166   Q   :   -0.050711105   -0.195012417    0.028711659
 167   Q   :    0.094199283    0.236712944    0.072103176
 168   Q   :    0.071703447   -0.242474113    0.109965276
 169   Q   :   -0.184436831    0.005900666   -0.170916329
 170   Q   :    0.128841145   -0.159495648    0.157343687
 171   Q   :    0.087291232    0.233279296   -0.109994292
 172   Q   :   -0.206027562   -0.071409324   -0.043228758
 173   Q   :   -0.250046153    0.167931929    0.068129148
 174   Q   :    0.018602544   -0.222599565   -0.212561699
 175   Q   :    0.229120823    0.055481785    0.147004544
 176   Q   :    0.141726981    0.238534102   -0.097471060
 177   Q   :   -0.252170894   -0.109810784   -0.137609766
 178   Q   :    0.111392240   -0.127355083    0.228307028
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 457   Q   :   -0.126897402    0.038839324    0.263137440
 458   Q   :   -0.119688732    0.174178449    0.180943251
 459   Q   :    0.036028515   -0.275248251    0.056566084
 460   Q   :    0.079963378    0.099552926   -0.233189883
 461   Q   :   -0.235227575    0.020094747   -0.078788856
 462   Q   :    0.134110219   -0.150008293    0.173899771
 463   Q   :    0.107614015    0.122658358   -0.086745783
 464   Q   :    0.262150601   -0.065557338    0.027713904
 465   Q   :   -0.213547872   -0.192412129    0.065143129
 466   Q   :   -0.054375901    0.251997532   -0.097074838
 467   Q   :    0.245492857    0.079488671   -0.142706873
 468   Q   :   -0.214541483    0.196148380    0.102925491
 469   Q   :   -0.030547089   -0.277618700    0.042583450
 470   Q   :    0.205350040   -0.035170987   -0.203174803
 471   Q   :   -0.100251215    0.223512886    0.091399703
 472   Q   :   -0.103440702   -0.174357297    0.107298542
 473   Q   :    0.052866865    0.171486637   -0.163732845
 474   Q   :   -0.029654720    0.040890410    0.259982823
 475   Q   :   -0.030216028   -0.209739182   -0.094666179
 476   Q   :   -0.085453961   -0.292145383    0.042684587
 477   Q   :    0.185667250    0.125964182    0.176689908
 478   Q   :   -0.093898716    0.164574479   -0.216772656
 479   Q   :    0.138337235    0.174321207   -0.131907238
 480   Q   :   -0.164467811   -0.187349068   -0.117129945
 481   Q   :    0.034877342    0.006004980    0.250807065
 482   Q   :   -0.246358117    0.125326622   -0.075148503
 483   Q   :    0.029220624   -0.307078876    0.009699748
 484   Q   :    0.223892731    0.181999982    0.063217598
 485   Q   :   -0.097496174    0.124332064   -0.211011675
 486   Q   :   -0.092320798   -0.145969530    0.188894738
 487   Q   :    0.188324677    0.032112227    0.017226202
 488   Q   :   -0.288775774    0.083238270   -0.037730400
 489   Q   :    0.112581456   -0.211418610   -0.128763606
 490   Q   :    0.168066938    0.138651286    0.174585555
 491   Q   :    0.043877677    0.022491119   -0.263156794
 492   Q   :    0.066715157    0.164256884    0.190409051
 493   Q   :   -0.102045702   -0.184982698    0.068575938
 494   Q   :   -0.110697964    0.004871047    0.271095630
 495   Q   :    0.200096494    0.169152498   -0.080147497
 496   Q   :   -0.089923320   -0.177039457   -0.190876796
 497   Q   :    0.130341405   -0.226037397   -0.025156537
 498   Q   :   -0.268707881    0.051918067   -0.025554541
 499   Q   :    0.132298676    0.171171126    0.039887022
 500   Q   :    0.100625896   -0.134565511   -0.236844521
 501   Q   :    0.145524325    0.218250135    0.160743071
 502   Q   :   -0.242239150   -0.071718984    0.070047554
 503   Q   :    0.080509008    0.230846214    0.091829845
 504   Q   :   -0.033282485   -0.245186892    0.118571115
 505   Q   :   -0.049720829    0.025342262   -0.205008282
 506   Q   :    0.077164935   -0.226320774    0.186663794
 507   Q   :    0.200410645    0.157018004   -0.170147399
 508   Q   :   -0.274824414    0.066090448   -0.018538533
 509   Q   :   -0.253659025    0.035923850   -0.057757242
 510   Q   :    0.209960161    0.201138464   -0.051250028
 511   Q   :    0.042883569   -0.236690432    0.109016822
 512   Q   :   -0.078630722    0.252978340   -0.045743644
 513   Q   :    0.261300642   -0.116862964   -0.016115588
 514   Q   :   -0.171163392   -0.137901935    0.062518848
 515   Q   :   -0.012128776    0.122604304    0.251053538
 516   Q   :   -0.189577795    0.063276166   -0.233773811
 517   Q   :    0.197088393   -0.190319854   -0.032695194
 518   Q   :   -0.003155686    0.119592373    0.253662495
 519   Q   :    0.117915066    0.071095812   -0.235814946
 520   Q   :   -0.113289513   -0.192264113   -0.010645834
 521   Q   :   -0.087446689   -0.142186530    0.203376281
 522   Q   :   -0.143715797    0.097772329   -0.249026877
 523   Q   :    0.228671533    0.051383487    0.047750472
 524   Q   :    0.213433437    0.003081099    0.223226355
 525   Q   :   -0.273432008   -0.019342296    0.043755050
 526   Q   :    0.064106485    0.012018039   -0.263165055
 527   Q   :    0.286641251   -0.026019058    0.042991864
 528   Q   :   -0.132198229    0.213345944   -0.074018940
 529   Q   :   -0.152310165   -0.174593128    0.032538368
 530   Q   :    0.240295978   -0.150900891    0.027867583
 531   Q   :   -0.067978665    0.186787630    0.178103357
 532   Q   :   -0.163916532   -0.037456422   -0.205156150
 533   Q   :   -0.184308933    0.023882412    0.190318901
 534   Q   :    0.287732239   -0.094341898    0.067541634
 535   Q   :   -0.091634545    0.058997224   -0.262850860
 536   Q   :   -0.065259148   -0.155998706   -0.248492676
 537   Q   :   -0.023384646   -0.130421865    0.286546905
 538   Q   :    0.090339255    0.291539016   -0.038339439
 539   Q   :    0.192762809    0.170047649    0.191666121
 540   Q   :   -0.141984663    0.171314573   -0.196578602
 541   Q   :   -0.053100013   -0.336242081   -0.000857150
 542   Q   :    0.256144344    0.135449675   -0.031398078
 543   Q   :   -0.028398601   -0.312469633   -0.058179728
 544   Q   :   -0.231494255    0.168556982    0.089449146
 545   Q   :   -0.071013528    0.079144980   -0.273527425
 546   Q   :    0.173093170   -0.174764580    0.084198062
 547   Q   :   -0.109402218    0.090632964    0.184462543
 548   Q   :   -0.266863479   -0.111371914   -0.115856027
 549   Q   :    0.010695562    0.165038763    0.243754222
 550   Q   :    0.246881119   -0.045411079   -0.127331248
 551   Q   :    0.141233239   -0.130781502   -0.202367032
 552   Q   :    0.061900810    0.011290309    0.250081414
 553   Q   :   -0.210858457    0.110151083   -0.040857526
 554   Q   :   -0.229604374   -0.160476879    0.005159665
 555   Q   :    0.163187984    0.053643045   -0.218908173
 556   Q   :    0.062100154    0.100156388    0.211282404
 557   Q   :    0.255400844    0.097528930   -0.136253160
 558   Q   :   -0.098579052   -0.265884686    0.005705632
 559   Q   :   -0.146520259    0.168485796    0.136917059
 560   Q   :    0.095705238    0.316140884    0.006213867
 561   Q   :    0.007528958   -0.136446051   -0.281704353
 562   Q   :   -0.102313382   -0.171010756    0.283069875
 563   Q   :   -0.047844709    0.081350770   -0.307824550
 564   Q   :   -0.137978548   -0.268837435    0.102681030
 565   Q   :    0.194647267    0.195804243    0.209055268
 566   Q   :   -0.003669332   -0.160383292    0.236090418
 567   Q   :    0.261729743    0.011906360   -0.193691171
 568   Q   :   -0.254711640    0.159144161   -0.048229727
 569   Q   :   -0.175532202    0.002403968    0.151308400
 570   Q   :    0.239714260   -0.055803827    0.054422780
 571   Q   :   -0.064281345    0.057784884   -0.206195297
 572   Q   :    0.007850097   -0.285011725    0.076364375
 573   Q   :    0.191521013    0.193276040    0.141437852
 574   Q   :   -0.201595644    0.085828804   -0.229674857
 575   Q   :    0.189758267   -0.168819195   -0.080050884
 576   Q   :   -0.101944320    0.228587264   -0.156872119
 577   Q   :   -0.081561104   -0.060212252    0.251373284
 578   Q   :   -0.062822997    0.059341942    0.219202525
 579   Q   :    0.062212704   -0.272636348   -0.102373597
 580   Q   :   -0.002864412    0.211002691   -0.124956721
 581   Q   :   -0.192415245   -0.180451884   -0.082320699
 582   Q   :    0.073341214    0.094428722    0.232203868
 583   Q   :    0.111434136    0.079066911   -0.156406658
 584   Q   :   -0.137531558   -0.191679613   -0.066685295
 585   Q   :    0.187654196    0.152114249   -0.141849438
 586   Q   :   -0.043463349    0.048977482    0.211664279
 587   Q   :    0.198043742   -0.121346693   -0.183752497
 588   Q   :    0.030688288    0.022363823    0.283012262
 589   Q   :   -0.220431773    0.103855520   -0.101908442
 590   Q   :    0.233175206   -0.044705246   -0.108363227
 591   Q   :   -0.229467031   -0.012190826   -0.092074211
 592   Q   :   -0.008067316    0.073233914    0.203652667
 593   Q   :   -0.068056035   -0.245286968    0.140782853
 594   Q   :   -0.125762130    0.252592320    0.059261612
 595   Q   :    0.196063064   -0.001513754   -0.198578571
 596   Q   :   -0.223828101    0.187341486    0.048624164
 597   Q   :    0.023438738   -0.172816054   -0.235284718
 598   Q   :    0.195900246   -0.017230354    0.189634036
 599   Q   :    0.023932623   -0.217081369   -0.189470881
 600   Q   :   -0.289381459    0.164953786    0.049635061
 601   Q   :    0.258755605    0.049965371    0.148082192
 602   Q   :    0.073424285    0.254416771   -0.121730913
 603   Q   :    0.067915903   -0.075003208    0.271393614
 604   Q   :   -0.133994237   -0.190546782   -0.147121325
 605   Q   :    0.018724253   -0.194920388   -0.133213925
 606   Q   :   -0.081515398    0.249752198   -0.072455125
 607   Q   :    0.046343054   -0.047922856    0.200387089
 608   Q   :   -0.262958138    0.057414399   -0.143146457
 609   Q   :    0.196945509    0.235586178    0.048266704
 610   Q   :    0.066105492   -0.292709264    0.096061637
 611   Q   :    0.112541000    0.051961640   -0.263868689
 612   Q   :   -0.162859716   -0.218147394    0.084472075
 613   Q   :    0.056437549    0.170014655    0.181395795
 614   Q   :    0.279667948    0.062901604   -0.035897680
 615   Q   :   -0.111832914   -0.096930611    0.222485708
 616   Q   :   -0.156003167    0.036651824   -0.196080835
 617   Q   :   -0.255808627    0.110728818   -0.080777500
 618   Q   :    0.060673509   -0.193840915    0.218504836
 619   Q   :    0.187482179    0.088450166   -0.137127689

Difference to translation invariance:
           :    0.0001031523    0.0000260475   -0.0010600050

Difference to rotation invariance:
           :   -0.0150013783    0.0285134196    0.0017648468

Norm of the cartesian gradient     ...    6.2068787153
RMS gradient                       ...    0.1440347580
MAX gradient                       ...    0.3362420813

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

Total SCF gradient time            ...      257.727 sec

One electron gradient       ....      31.097 sec  ( 12.1%)
RI-J Coulomb gradient       ....      13.738 sec  (  5.3%)
COSX gradient               ....     163.474 sec  ( 63.4%)
XC gradient                 ....      20.733 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 939.4 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final085.orca.gbw
Electron density                                ... final085.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.145771, 21.197469 20.106327)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.71078       0.23929       0.54814
Nuclear contribution   :      5.37188     -16.05951       2.47886
                        -----------------------------------------
Total Dipole Moment    :      4.66109     -15.82022       3.02700
                        -----------------------------------------
Magnitude (a.u.)       :     16.76806
Magnitude (Debye)      :     42.62102



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001690     0.001409     0.001264 
Rotational constants in MHz :    50.665696    42.228211    37.886835 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    11.258648    -5.831086   -10.973109 
x,y,z [Debye]:    28.617209   -14.821443   -27.891427 

 

Timings for individual modules:

Sum of individual times         ...     1138.346 sec (=  18.972 min)
GTO integral calculation        ...       15.110 sec (=   0.252 min)   1.3 %
SCF iterations                  ...      860.670 sec (=  14.344 min)  75.6 %
SCF Gradient evaluation         ...      262.566 sec (=   4.376 min)  23.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 19 minutes 7 seconds 36 msec
