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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final089.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  9.38  11.24  11.64  #1
| 28>   H  8.35  11.46  11.63  #2
| 29>   H  9.83  11.79  12.48  #3
| 30>   C  9.96  11.62  10.3  #4
| 31>   H  9.86  10.88  9.58  #5
| 32>   H  9.32  12.35  9.89  #6
| 33>   C  11.42  11.99  10.34  #7
| 34>   H  11.85  12.65  11.14  #8
| 35>   H  11.59  12.42  9.36  #9
| 36>   C  12.35  10.74  10.27  #10
| 37>   H  13.4  10.94  10.5  #11
| 38>   H  12.29  10.28  9.27  #12
| 39>   O  11.92  9.76  11.32  #13
| 40>   H  12.59  9.09  11.34  #14
| 41>   O  9.45  9.76  11.89  #15
| 42>   H  10.38  9.47  11.76  #16
| 43>   O  14.59  8.1  11.45  #17
| 44>   H  14.7  7.95  10.5  #18
| 45>   H  14.26  7.23  11.79  #19
| 46>   O  15.02  11.4  8.61  #20
| 47>   H  15.5  11.23  7.75  #21
| 48>   H  15.72  11.32  9.24  #22
| 49>   O  13.58  13.97  8.6  #23
| 50>   H  14.21  13.25  8.7  #24
| 51>   H  13.39  13.96  7.71  #25
| 52>   O  10.89  12.56  14.3  #26
| 53>   H  11.65  12.89  13.82  #27
| 54>   H  10.19  13.19  14.15  #28
| 55>   O  12.22  8.73  14.53  #29
| 56>   H  11.94  9.18  13.74  #30
| 57>   H  11.55  9.16  15.12  #31
| 58>   O  14.83  8.2  8.67  #32
| 59>   H  15.32  9.04  8.54  #33
| 60>   H  14.05  8.18  8.1  #34
| 61>   O  12.94  14.91  13.2  #35
| 62>   H  12.94  15.29  12.32  #36
| 63>   H  13.84  14.63  13.39  #37
| 64>   O  7.31  10.74  15.18  #38
| 65>   H  7.66  10.79  14.27  #39
| 66>   H  7.92  11.21  15.77  #40
| 67>   O  10.05  10.43  15.98  #41
| 68>   H  10.14  10.59  16.93  #42
| 69>   H  10.27  11.22  15.51  #43
| 70>   O  15.33  5.28  8.15  #44
| 71>   H  15.7  6.13  8.18  #45
| 72>   H  14.47  5.27  8.61  #46
| 73>   O  16.77  12.2  11.09  #47
| 74>   H  17.46  11.56  11.37  #48
| 75>   H  16.29  12.34  11.99  #49
| 76>   O  16.26  14.84  7.1  #50
| 77>   H  15.48  14.39  6.78  #51
| 78>   H  16.49  14.32  7.85  #52
| 79>   O  15.02  12.13  5.67  #53
| 80>   H  14.15  11.75  5.9  #54
| 81>   H  15.56  11.35  5.39  #55
| 82>   O  10.71  13.81  17.14  #56
| 83>   H  9.79  13.61  17.19  #57
| 84>   H  11.04  13.23  16.43  #58
| 85>   O  8.34  14.22  14.89  #59
| 86>   H  7.41  14.24  14.64  #60
| 87>   H  8.75  14.98  14.49  #61
| 88>   O  11.81  16.71  7.7  #62
| 89>   H  11.78  16.63  6.73  #63
| 90>   H  12.39  16.08  8.09  #64
| 91>   O  16.93  10.23  6.79  #65
| 92>   H  17.24  10.26  7.69  #66
| 93>   H  16.91  9.29  6.49  #67
| 94>   O  17.91  10.06  9.57  #68
| 95>   H  18.74  10.48  9.43  #69
| 96>   H  18.12  9.53  10.32  #70
| 97>   O  8.84  8.12  14.34  #71
| 98>   H  8.44  8.54  15.14  #72
| 99>   H  9.09  8.85  13.78  #73
|100>   O  11.64  6.28  11.17  #74
|101>   H  12.06  6.34  12.07  #75
|102>   H  10.7  6.57  11.34  #76
|103>   O  15.7  9.76  13.1  #77
|104>   H  15.28  9.27  12.35  #78
|105>   H  15.11  10.51  13.38  #79
|106>   O  12.12  5.89  8.53  #80
|107>   H  12.01  6.78  8.12  #81
|108>   H  11.93  6.07  9.48  #82
|109>   O  6.6  10.29  9.61  #83
|110>   H  7.3  9.66  9.76  #84
|111>   H  6.74  10.85  8.82  #85
|112>   O  13.87  11.63  14.7  #86
|113>   H  14.2  11.42  15.54  #87
|114>   H  13.2  11.01  14.47  #88
|115>   O  11.98  15.25  10.43  #89
|116>   H  12.63  14.71  9.98  #90
|117>   H  11.12  15.03  10.08  #91
|118>   O  8.64  8.53  9.22  #92
|119>   H  8.89  8.43  10.13  #93
|120>   H  8.1  7.8  9  #94
|121>   O  12.51  8.09  6.9  #95
|122>   H  12.88  8.01  6.02  #96
|123>   H  11.85  8.79  6.87  #97
|124>   O  13.48  14.54  5.9  #98
|125>   H  13.93  15.44  5.84  #99
|126>   H  13.81  13.9  5.28  #100
|127>   O  5.53  12.52  10.87  #101
|128>   H  6.09  11.81  10.53  #102
|129>   H  5.84  13.38  10.52  #103
|130>   O  12.93  6.41  13.47  #104
|131>   H  13.76  6.09  13.89  #105
|132>   H  12.69  7.27  14.02  #106
|133>   Q  0.6645  19.3$  16.17$  12.26$
|134>   Q  0.6645  17.78$  16.16$  12.41$
|135>   Q  -1.3290  18.53$  15.87$  12.17$
|136>   Q  0.6645  8.04$  17.34$  5.97$
|137>   Q  0.6645  6.69$  17.68$  6.53$
|138>   Q  -1.3290  7.42$  17.87$  6.17$
|139>   Q  0.6645  3.82$  13.38$  5.03$
|140>   Q  0.6645  4.23$  12.16$  5.71$
|141>   Q  -1.3290  4.36$  12.88$  5.34$
|142>   Q  0.6645  4.74$  14.04$  13.99$
|143>   Q  0.6645  5.8$  14.69$  13.16$
|144>   Q  -1.3290  5.5$  14.36$  13.85$
|145>   Q  0.6645  14.86$  17.33$  10.66$
|146>   Q  0.6645  14.11$  18.2$  11.93$
|147>   Q  -1.3290  14.36$  17.49$  11.41$
|148>   Q  0.6645  9.69$  5.53$  4.49$
|149>   Q  0.6645  9.26$  4.78$  5.63$
|150>   Q  -1.3290  9.16$  5.07$  4.89$
|151>   Q  0.6645  9.31$  14.89$  20.35$
|152>   Q  0.6645  8.97$  15.99$  19.32$
|153>   Q  -1.3290  8.92$  15.57$  20.05$
|154>   Q  0.6645  5.79$  10.23$  18.61$
|155>   Q  0.6645  6.97$  10.4$  17.55$
|156>   Q  -1.3290  6.42$  9.99$  18.06$
|157>   Q  0.6645  8.4$  4.97$  18.26$
|158>   Q  0.6645  9.4$  5.69$  17.44$
|159>   Q  -1.3290  9$  5.52$  18.15$
|160>   Q  0.6645  13.5$  10.12$  19.19$
|161>   Q  0.6645  12.65$  9.77$  18.07$
|162>   Q  -1.3290  13.2$  10.25$  18.45$
|163>   Q  0.6645  9.38$  15.47$  16.94$
|164>   Q  0.6645  8.09$  15.94$  16.67$
|165>   Q  -1.3290  8.79$  15.93$  17.11$
|166>   Q  0.6645  18.21$  3.49$  8.93$
|167>   Q  0.6645  16.59$  3.85$  8.68$
|168>   Q  -1.3290  17.32$  3.4$  9$
|169>   Q  0.6645  14.5$  16.58$  3.49$
|170>   Q  0.6645  13.93$  15.17$  3.19$
|171>   Q  -1.3290  14.04$  16.01$  3.09$
|172>   Q  0.6645  13.39$  2.54$  16.13$
|173>   Q  0.6645  12.41$  2.35$  15.11$
|174>   Q  -1.3290  13.11$  2.15$  15.49$
|175>   Q  0.6645  15.9$  4.75$  13.63$
|176>   Q  0.6645  16.41$  5.97$  12.95$
|177>   Q  -1.3290  15.85$  5.5$  13.33$
|178>   Q  0.6645  6.16$  6.5$  1.46$
|179>   Q  0.6645  6.03$  8.04$  2.21$
|180>   Q  -1.3290  6.26$  7.4$  1.6$
|181>   Q  0.6645  12.75$  0.74$  13.69$
|182>   Q  0.6645  11.65$  0.62$  12.69$
|183>   Q  -1.3290  12.26$  0.32$  13.16$
|184>   Q  0.6645  2.64$  6.33$  7.64$
|185>   Q  0.6645  3.82$  7.32$  7.98$
|186>   Q  -1.3290  3.43$  6.57$  7.89$
|187>   Q  0.6645  17.44$  6.02$  3.03$
|188>   Q  0.6645  18.62$  6.91$  2.86$
|189>   Q  -1.3290  17.94$  6.66$  3.24$
|190>   Q  0.6645  13.4$  4.38$  17.55$
|191>   Q  0.6645  13.46$  3.88$  19.01$
|192>   Q  -1.3290  13.45$  3.8$  18.16$
|193>   Q  0.6645  14.6$  17.18$  16.19$
|194>   Q  0.6645  16.07$  16.68$  16.52$
|195>   Q  -1.3290  15.35$  16.79$  16.07$
|196>   Q  0.6645  17.2$  3.63$  11.12$
|197>   Q  0.6645  17.3$  3$  12.41$
|198>   Q  -1.3290  17.59$  3.47$  11.82$
|199>   Q  0.6645  1.79$  7.96$  8.79$
|200>   Q  0.6645  0.3$  7.82$  8.64$
|201>   Q  -1.3290  1.08$  7.95$  8.36$
|202>   Q  0.6645  19.13$  9.33$  5.8$
|203>   Q  0.6645  19.64$  10.71$  5.51$
|204>   Q  -1.3290  19.51$  9.87$  5.35$
|205>   Q  0.6645  2.64$  8.78$  14.66$
|206>   Q  0.6645  1.3$  8.31$  14.25$
|207>   Q  -1.3290  1.82$  8.85$  14.55$
|208>   Q  0.6645  8.55$  18.81$  8.88$
|209>   Q  0.6645  8.09$  18.53$  10.31$
|210>   Q  -1.3290  8.13$  18.39$  9.48$
|211>   Q  0.6645  19.62$  7.27$  8.07$
|212>   Q  0.6645  19.88$  8.69$  8.57$
|213>   Q  -1.3290  19.96$  8.03$  8.03$
|214>   Q  0.6645  6.77$  16.64$  13.56$
|215>   Q  0.6645  7.16$  17.54$  14.88$
|216>   Q  -1.3290  7.26$  17.2$  14.07$
|217>   Q  0.6645  11.35$  14.53$  1.9$
|218>   Q  0.6645  10.64$  14.23$  0.55$
|219>   Q  -1.3290  10.76$  14.58$  1.32$
|220>   Q  0.6645  9.55$  1.72$  16.73$
|221>   Q  0.6645  8.83$  1.39$  15.43$
|222>   Q  -1.3290  9.13$  1.91$  16.03$
|223>   Q  0.6645  7.27$  13.16$  7.04$
|224>   Q  0.6645  6.05$  12.4$  6.87$
|225>   Q  -1.3290  6.87$  12.46$  6.9$
|226>   Q  0.6645  18.4$  10.88$  13.51$
|227>   Q  0.6645  17.49$  9.9$  12.8$
|228>   Q  -1.3290  18.23$  10.23$  13.01$
|229>   Q  0.6645  10.39$  5.21$  7.73$
|230>   Q  0.6645  9.12$  4.3$  7.86$
|231>   Q  -1.3290  9.63$  4.91$  7.51$
|232>   Q  0.6645  17.86$  6.86$  16.84$
|233>   Q  0.6645  16.74$  7.87$  16.53$
|234>   Q  -1.3290  17.3$  7.47$  16.99$
|235>   Q  0.6645  2.79$  9.94$  6.14$
|236>   Q  0.6645  3.46$  10.34$  4.77$
|237>   Q  -1.3290  3.37$  10.31$  5.65$
|238>   Q  0.6645  2.96$  10.26$  11.79$
|239>   Q  0.6645  2.38$  8.88$  11.28$
|240>   Q  -1.3290  2.43$  9.73$  11.38$
|241>   Q  0.6645  5.09$  13$  2.1$
|242>   Q  0.6645  6.39$  13.59$  2.66$
|243>   Q  -1.3290  5.91$  13.15$  2.1$
|244>   Q  0.6645  11.94$  13.41$  18.3$
|245>   Q  0.6645  12.61$  12.23$  18.92$
|246>   Q  -1.3290  12.4$  13.03$  18.89$
|247>   Q  0.6645  10.42$  1.78$  11.4$
|248>   Q  0.6645  9.49$  0.98$  12.34$
|249>   Q  -1.3290  10.03$  1.1$  11.7$
|250>   Q  0.6645  5.5$  17.38$  3.44$
|251>   Q  0.6645  4.88$  16.44$  2.36$
|252>   Q  -1.3290  5.03$  16.73$  3.18$
|253>   Q  0.6645  7.24$  14.46$  19.65$
|254>   Q  0.6645  6.19$  13.44$  20$
|255>   Q  -1.3290  6.59$  13.98$  19.51$
|256>   Q  0.6645  3.82$  11.48$  8.21$
|257>   Q  0.6645  4.67$  12.28$  9.07$
|258>   Q  -1.3290  4.38$  12.07$  8.36$
|259>   Q  0.6645  5.9$  21.59$  10.01$
|260>   Q  0.6645  7.17$  20.9$  9.66$
|261>   Q  -1.3290  6.39$  21.13$  9.54$
|262>   Q  0.6645  19.16$  7.27$  14.25$
|263>   Q  0.6645  19.19$  8.65$  13.61$
|264>   Q  -1.3290  19.48$  8.01$  14.09$
|265>   Q  0.6645  18.6$  17.89$  7.85$
|266>   Q  0.6645  18.97$  18.9$  8.95$
|267>   Q  -1.3290  18.47$  18.37$  8.51$
|268>   Q  0.6645  4.9$  11.52$  12.27$
|269>   Q  0.6645  4.66$  10.74$  13.72$
|270>   Q  -1.3290  4.62$  10.9$  12.85$
|271>   Q  0.6645  14.09$  6.31$  4.54$
|272>   Q  0.6645  14.38$  7.84$  4.07$
|273>   Q  -1.3290  13.92$  7.1$  4.25$
|274>   Q  0.6645  9.02$  19.32$  16.68$
|275>   Q  0.6645  9.62$  17.89$  16.62$
|276>   Q  -1.3290  9.56$  18.7$  16.39$
|277>   Q  0.6645  6.41$  13.78$  4.78$
|278>   Q  0.6645  6.11$  15.02$  4.06$
|279>   Q  -1.3290  6.63$  14.46$  4.34$
|280>   Q  0.6645  6.96$  3.44$  11.54$
|281>   Q  0.6645  6.3$  4.4$  10.65$
|282>   Q  -1.3290  6.85$  3.79$  10.82$
|283>   Q  0.6645  2.78$  12.56$  14.51$
|284>   Q  0.6645  2.76$  13.23$  13.22$
|285>   Q  -1.3290  2.91$  13.2$  14.03$
|286>   Q  0.6645  10.29$  6.54$  15.37$
|287>   Q  0.6645  11.3$  5.54$  15.5$
|288>   Q  -1.3290  10.71$  6$  15.8$
|289>   Q  0.6645  15.74$  6.95$  14.55$
|290>   Q  0.6645  15.52$  8.47$  14.43$
|291>   Q  -1.3290  15.62$  7.75$  14.86$
|292>   Q  0.6645  19.68$  14.07$  11.18$
|293>   Q  0.6645  20.36$  12.87$  10.45$
|294>   Q  -1.3290  20.24$  13.45$  11.07$
|295>   Q  0.6645  9.42$  18.92$  11.91$
|296>   Q  0.6645  8.17$  18.53$  12.77$
|297>   Q  -1.3290  8.58$  18.97$  12.14$
|298>   Q  0.6645  13.4$  20.47$  13.05$
|299>   Q  0.6645  14.8$  19.7$  13.14$
|300>   Q  -1.3290  13.94$  19.79$  13.04$
|301>   Q  0.6645  10.38$  19.75$  6.4$
|302>   Q  0.6645  8.85$  19.38$  6.34$
|303>   Q  -1.3290  9.55$  19.83$  6.53$
|304>   Q  0.6645  15.86$  9.75$  3.1$
|305>   Q  0.6645  15.69$  8.4$  2.56$
|306>   Q  -1.3290  15.4$  9.08$  2.95$
|307>   Q  0.6645  13.68$  19.82$  8.68$
|308>   Q  0.6645  14.91$  19$  8.83$
|309>   Q  -1.3290  14.47$  19.68$  8.63$
|310>   Q  0.6645  19.18$  11.49$  17.16$
|311>   Q  0.6645  17.94$  12.14$  17.61$
|312>   Q  -1.3290  18.77$  12.07$  17.58$
|313>   Q  0.6645  7.85$  10.59$  5.79$
|314>   Q  0.6645  8.01$  9.18$  6.38$
|315>   Q  -1.3290  8.02$  9.75$  5.75$
|316>   Q  0.6645  14.29$  1.81$  9.51$
|317>   Q  0.6645  13.04$  2.48$  8.84$
|318>   Q  -1.3290  13.49$  2.16$  9.47$
|319>   Q  0.6645  1.74$  13.23$  7.77$
|320>   Q  0.6645  3.21$  13.51$  7.27$
|321>   Q  -1.3290  2.35$  13.54$  7.24$
|322>   Q  0.6645  11.3$  20.22$  13.72$
|323>   Q  0.6645  10.32$  19.33$  14.65$
|324>   Q  -1.3290  10.84$  19.53$  13.95$
|325>   Q  0.6645  17.98$  15.44$  14.45$
|326>   Q  0.6645  18.22$  14.05$  14.59$
|327>   Q  -1.3290  17.84$  14.73$  14.83$
|328>   Q  0.6645  8.97$  16.66$  3.32$
|329>   Q  0.6645  8.18$  15.85$  4.24$
|330>   Q  -1.3290  8.73$  16.45$  4.05$
|331>   Q  0.6645  16$  13.98$  13.87$
|332>   Q  0.6645  14.96$  12.94$  14.34$
|333>   Q  -1.3290  15.42$  13.38$  13.75$
|334>   Q  0.6645  1.27$  14.94$  11.23$
|335>   Q  0.6645  0.51$  13.68$  11.65$
|336>   Q  -1.3290  1.19$  14.13$  11.52$
|337>   Q  0.6645  18.61$  9.45$  16.92$
|338>   Q  0.6645  19.56$  9.37$  15.73$
|339>   Q  -1.3290  19.33$  9.58$  16.51$
|340>   Q  0.6645  12.45$  4.15$  7.54$
|341>   Q  0.6645  12.15$  2.96$  6.55$
|342>   Q  -1.3290  12.6$  3.38$  7.13$
|343>   Q  0.6645  1.59$  12.76$  9.87$
|344>   Q  0.6645  1.86$  11.3$  9.74$
|345>   Q  -1.3290  1.54$  12.03$  9.51$
|346>   Q  0.6645  10.15$  7.66$  0.88$
|347>   Q  0.6645  11.09$  6.47$  0.49$
|348>   Q  -1.3290  10.84$  7.17$  0.91$
|349>   Q  0.6645  10.73$  16.94$  14.04$
|350>   Q  0.6645  11.65$  15.63$  14.12$
|351>   Q  -1.3290  10.93$  16.12$  14.19$
|352>   Q  0.6645  4.85$  6.9$  4.23$
|353>   Q  0.6645  4.45$  8.41$  4.04$
|354>   Q  -1.3290  4.33$  7.56$  4.05$
|355>   Q  0.6645  7.95$  8.49$  18.63$
|356>   Q  0.6645  8.89$  7.31$  19$
|357>   Q  -1.3290  8.55$  8.08$  19.07$
|358>   Q  0.6645  7.66$  12.65$  18.15$
|359>   Q  0.6645  9.04$  11.87$  18.07$
|360>   Q  -1.3290  8.32$  12.25$  17.77$
|361>   Q  0.6645  10.53$  12.42$  2.2$
|362>   Q  0.6645  10.97$  11.13$  3.08$
|363>   Q  -1.3290  10.84$  11.98$  2.89$
|364>   Q  0.6645  17.67$  12.89$  4.66$
|365>   Q  0.6645  17.33$  14.07$  5.69$
|366>   Q  -1.3290  17.8$  13.63$  5.12$
|367>   Q  0.6645  6.65$  6.85$  6.63$
|368>   Q  0.6645  8.05$  6.42$  6.94$
|369>   Q  -1.3290  7.39$  6.94$  7.03$
|370>   Q  0.6645  12.07$  16$  16.59$
|371>   Q  0.6645  12.01$  16.78$  17.84$
|372>   Q  -1.3290  12.3$  16.59$  17.11$
|373>   Q  0.6645  12.89$  3.68$  2.31$
|374>   Q  0.6645  13.81$  3.51$  3.61$
|375>   Q  -1.3290  13.47$  3.34$  2.86$
|376>   Q  0.6645  3.71$  11.8$  18.61$
|377>   Q  0.6645  3.12$  10.44$  18.47$
|378>   Q  -1.3290  3.64$  11.01$  18.8$
|379>   Q  0.6645  5.92$  19.47$  10.61$
|380>   Q  0.6645  5.48$  19.25$  11.98$
|381>   Q  -1.3290  5.46$  19.09$  11.19$
|382>   Q  0.6645  4.53$  19.86$  13.91$
|383>   Q  0.6645  5.87$  19.5$  14.41$
|384>   Q  -1.3290  5.37$  19.86$  13.9$
|385>   Q  0.6645  15.41$  4.83$  5.72$
|386>   Q  0.6645  15.63$  4.55$  4.24$
|387>   Q  -1.3290  15.18$  4.67$  4.9$
|388>   Q  0.6645  18.08$  10.76$  3.93$
|389>   Q  0.6645  17.28$  11.56$  2.87$
|390>   Q  -1.3290  17.43$  11.2$  3.64$
|391>   Q  0.6645  16.86$  18.65$  13.3$
|392>   Q  0.6645  16.61$  19.96$  14.16$
|393>   Q  -1.3290  16.79$  19.49$  13.44$
|394>   Q  0.6645  15.29$  10.94$  17.66$
|395>   Q  0.6645  15.53$  12.41$  17.29$
|396>   Q  -1.3290  15.59$  11.58$  17.19$
|397>   Q  0.6645  3.95$  2.37$  8.44$
|398>   Q  0.6645  4.54$  3.66$  9.19$
|399>   Q  -1.3290  4.03$  3$  9.06$
|400>   Q  0.6645  16.81$  17.57$  9.34$
|401>   Q  0.6645  16.1$  16.32$  8.91$
|402>   Q  -1.3290  16.14$  17.1$  9.24$
|403>   Q  0.6645  6.27$  15.72$  11.29$
|404>   Q  0.6645  5.73$  17.11$  11.52$
|405>   Q  -1.3290  5.91$  16.32$  11.74$
|406>   Q  0.6645  11.07$  11$  19.45$
|407>   Q  0.6645  10.3$  9.76$  19.02$
|408>   Q  -1.3290  10.56$  10.57$  18.95$
|409>   Q  0.6645  3.61$  6$  13.31$
|410>   Q  0.6645  3.11$  4.42$  13.32$
|411>   Q  -1.3290  3.32$  5.22$  12.98$
|412>   Q  0.6645  1.98$  8.92$  16.62$
|413>   Q  0.6645  2.46$  8.02$  17.62$
|414>   Q  -1.3290  2.27$  8.77$  17.36$
|415>   Q  0.6645  5.53$  18.33$  16.47$
|416>   Q  0.6645  6.67$  19.27$  16.76$
|417>   Q  -1.3290  6.24$  18.71$  16.27$
|418>   Q  0.6645  1.58$  16.98$  15.1$
|419>   Q  0.6645  2.97$  17$  15.72$
|420>   Q  -1.3290  2.34$  17.31$  15.24$
|421>   Q  0.6645  4.58$  10.34$  16.31$
|422>   Q  0.6645  5.55$  11.3$  15.56$
|423>   Q  -1.3290  4.79$  10.99$  15.83$
|424>   Q  0.6645  7.74$  14.94$  9.43$
|425>   Q  0.6645  6.37$  15.49$  9.21$
|426>   Q  -1.3290  6.92$  15.03$  9.64$
|427>   Q  0.6645  16.19$  19.73$  16.37$
|428>   Q  0.6645  14.64$  19.52$  15.99$
|429>   Q  -1.3290  15.48$  19.77$  15.9$
|430>   Q  0.6645  12.14$  16.57$  4.27$
|431>   Q  0.6645  10.67$  16.52$  4.43$
|432>   Q  -1.3290  11.46$  16.51$  4.7$
|433>   Q  0.6645  8.57$  5.76$  11.24$
|434>   Q  0.6645  8.49$  6.75$  12.42$
|435>   Q  -1.3290  8.57$  6.53$  11.62$
|436>   Q  0.6645  8$  3.06$  16.76$
|437>   Q  0.6645  7.37$  2.47$  17.87$
|438>   Q  -1.3290  7.48$  3.12$  17.37$
|439>   Q  0.6645  11.42$  19.34$  9.51$
|440>   Q  0.6645  11.86$  18.58$  8.43$
|441>   Q  -1.3290  11.69$  19.27$  8.79$
|442>   Q  0.6645  6.2$  17.83$  8.51$
|443>   Q  0.6645  4.69$  17.68$  8.48$
|444>   Q  -1.3290  5.48$  17.52$  8.24$
|445>   Q  0.6645  19.16$  15.1$  8.52$
|446>   Q  0.6645  19.61$  15.21$  7.06$
|447>   Q  -1.3290  19.71$  15.09$  7.87$
|448>   Q  0.6645  11.55$  17.49$  10.86$
|449>   Q  0.6645  11.53$  18.42$  11.94$
|450>   Q  -1.3290  11.35$  18.19$  11.2$
|451>   Q  0.6645  21.81$  11.83$  15.59$
|452>   Q  0.6645  22.26$  10.51$  15.02$
|453>   Q  -1.3290  21.81$  11.21$  15.01$
|454>   Q  0.6645  4.42$  16.24$  17.65$
|455>   Q  0.6645  4.67$  15.49$  16.37$
|456>   Q  -1.3290  4.51$  16.15$  16.84$
|457>   Q  0.6645  8.74$  15.06$  7.45$
|458>   Q  0.6645  8.91$  14.33$  6.23$
|459>   Q  -1.3290  8.46$  14.66$  6.81$
|460>   Q  0.6645  7.11$  18.58$  4.21$
|461>   Q  0.6645  5.93$  19.44$  3.69$
|462>   Q  -1.3290  6.57$  18.88$  3.63$
|463>   Q  0.6645  12.49$  18.04$  15.65$
|464>   Q  0.6645  13.11$  18.77$  14.47$
|465>   Q  -1.3290  12.93$  18.64$  15.29$
|466>   Q  0.6645  12.3$  8.23$  1.01$
|467>   Q  0.6645  13.59$  9.02$  1.55$
|468>   Q  -1.3290  12.97$  8.83$  1.01$
|469>   Q  0.6645  21.45$  10.64$  13.16$
|470>   Q  0.6645  22.4$  10.11$  12.05$
|471>   Q  -1.3290  21.65$  10.23$  12.42$
|472>   Q  0.6645  3.81$  17.01$  12.26$
|473>   Q  0.6645  2.84$  16.81$  13.38$
|474>   Q  -1.3290  3.07$  16.94$  12.59$
|475>   Q  0.6645  17.91$  7.11$  6.21$
|476>   Q  0.6645  17.62$  7.57$  4.79$
|477>   Q  -1.3290  17.59$  7.62$  5.65$
|478>   Q  0.6645  5.33$  9.05$  11.63$
|479>   Q  0.6645  6.39$  8.02$  11.35$
|480>   Q  -1.3290  5.73$  8.31$  11.75$
|481>   Q  0.6645  4.2$  12.64$  16.7$
|482>   Q  0.6645  4.94$  13.72$  17.72$
|483>   Q  -1.3290  4.28$  13.25$  17.33$
|484>   Q  0.6645  4.47$  5.75$  11.02$
|485>   Q  0.6645  4.61$  6.02$  9.51$
|486>   Q  -1.3290  4.79$  5.66$  10.25$
|487>   Q  0.6645  14.71$  15.06$  17.52$
|488>   Q  0.6645  14.05$  14.14$  18.41$
|489>   Q  -1.3290  14.65$  14.34$  17.9$
|490>   Q  0.6645  12$  10.61$  5.4$
|491>   Q  0.6645  11.64$  11.91$  5.94$
|492>   Q  -1.3290  12.17$  11.3$  5.77$
|493>   Q  0.6645  2.76$  18.92$  8.89$
|494>   Q  0.6645  2.07$  17.53$  8.29$
|495>   Q  -1.3290  2.62$  18.23$  8.34$
|496>   Q  0.6645  12.59$  7.65$  18.66$
|497>   Q  0.6645  11.58$  7.27$  17.52$
|498>   Q  -1.3290  12.09$  7.77$  17.98$
|499>   Q  0.6645  0.09$  15.48$  13.94$
|500>   Q  0.6645  1.44$  14.71$  14.26$
|501>   Q  -1.3290  0.74$  15.18$  14.42$
|502>   Q  0.6645  9.59$  21.96$  9.82$
|503>   Q  0.6645  9.8$  21.01$  8.59$
|504>   Q  -1.3290  9.37$  21.54$  9.13$
|505>   Q  0.6645  5.66$  6.88$  17.11$
|506>   Q  0.6645  5.76$  8.4$  17.27$
|507>   Q  -1.3290  5.55$  7.68$  16.86$
|508>   Q  0.6645  11.73$  4.29$  11.41$
|509>   Q  0.6645  12.32$  2.96$  10.86$
|510>   Q  -1.3290  11.78$  3.44$  11.34$
|511>   Q  0.6645  10.95$  3.9$  13.64$
|512>   Q  0.6645  10.3$  3.28$  15.06$
|513>   Q  -1.3290  10.88$  3.71$  14.51$
|514>   Q  0.6645  14.43$  7.94$  19.97$
|515>   Q  0.6645  13.58$  8.09$  21.14$
|516>   Q  -1.3290  13.76$  7.76$  20.39$
|517>   Q  0.6645  21.16$  11.11$  9.43$
|518>   Q  0.6645  20.48$  11.74$  8.27$
|519>   Q  -1.3290  20.51$  11.42$  9.05$
|520>   Q  0.6645  20.16$  8.8$  11.32$
|521>   Q  0.6645  20.61$  7.68$  10.47$
|522>   Q  -1.3290  20.02$  8.22$  10.76$
|523>   Q  0.6645  15.18$  4.86$  16$
|524>   Q  0.6645  14.45$  6.32$  16.02$
|525>   Q  -1.3290  14.52$  5.46$  15.99$
|526>   Q  0.6645  17.83$  14.95$  10.34$
|527>   Q  0.6645  17.55$  13.53$  10.05$
|528>   Q  -1.3290  17.71$  14.29$  9.83$
|529>   Q  0.6645  5.56$  9.25$  8.46$
|530>   Q  0.6645  4.74$  9.39$  7.09$
|531>   Q  -1.3290  4.93$  9.09$  7.91$
|532>   Q  0.6645  11.27$  13.98$  5.2$
|533>   Q  0.6645  10.3$  13.05$  4.45$
|534>   Q  -1.3290  10.55$  13.56$  5.08$
|535>   Q  0.6645  14.21$  1.74$  11.86$
|536>   Q  0.6645  13.7$  2.77$  12.73$
|537>   Q  -1.3290  14.29$  2.29$  12.44$
|538>   Q  0.6645  10.65$  8.58$  4.12$
|539>   Q  0.6645  9.74$  9.68$  4.35$
|540>   Q  -1.3290  10.47$  9.37$  4.19$
|541>   Q  0.6645  15.46$  2.35$  13.8$
|542>   Q  0.6645  15.61$  2.3$  15.33$
|543>   Q  -1.3290  15.83$  2.52$  14.52$
|544>   Q  0.6645  19.36$  12.74$  6.15$
|545>   Q  0.6645  20.83$  12.37$  5.86$
|546>   Q  -1.3290  20.09$  12.25$  6.22$
|547>   Q  0.6645  10.1$  16.46$  8.69$
|548>   Q  0.6645  8.65$  16.59$  9.31$
|549>   Q  -1.3290  9.37$  16.18$  9.07$
|550>   Q  0.6645  4.66$  7.75$  15$
|551>   Q  0.6645  4.8$  7.82$  13.58$
|552>   Q  -1.3290  4.35$  7.78$  14.25$
|553>   Q  0.6645  7.74$  2.84$  8.98$
|554>   Q  0.6645  8.47$  1.66$  8.28$
|555>   Q  -1.3290  8.21$  2.46$  8.37$
|556>   Q  0.6645  -0.54$  7.51$  13.14$
|557>   Q  0.6645  0.86$  7.1$  12.42$
|558>   Q  -1.3290  0.16$  7.01$  12.93$
|559>   Q  0.6645  18.28$  5.28$  12.4$
|560>   Q  0.6645  18.83$  6.67$  12.24$
|561>   Q  -1.3290  18.32$  6.11$  12.57$
|562>   Q  0.6645  18.68$  14.06$  18.09$
|563>   Q  0.6645  17.8$  14.9$  17.01$
|564>   Q  -1.3290  18.21$  14.7$  17.79$
|565>   Q  0.6645  13.81$  12.93$  2.35$
|566>   Q  0.6645  12.54$  12.77$  3.21$
|567>   Q  -1.3290  13.29$  13.1$  2.97$
|568>   Q  0.6645  15.09$  1.34$  6.78$
|569>   Q  0.6645  14.72$  2.81$  7$
|570>   Q  -1.3290  15.2$  2.16$  6.89$
|571>   Q  0.6645  19.14$  5.63$  6.3$
|572>   Q  0.6645  19.36$  4.97$  7.69$
|573>   Q  -1.3290  19.03$  5.54$  7.14$
|574>   Q  0.6645  20.17$  12.29$  14.05$
|575>   Q  0.6645  19.41$  12.98$  13.03$
|576>   Q  -1.3290  19.47$  12.57$  13.72$
|577>   Q  0.6645  15.89$  16.78$  14.1$
|578>   Q  0.6645  15.72$  16.89$  12.54$
|579>   Q  -1.3290  16.15$  16.92$  13.26$
|580>   Q  0.6645  17.66$  2.77$  15.15$
|581>   Q  0.6645  18.62$  2.32$  16.21$
|582>   Q  -1.3290  18.38$  2.79$  15.57$
|583>   Q  0.6645  12.05$  19.72$  4.55$
|584>   Q  0.6645  13.26$  20.26$  5.43$
|585>   Q  -1.3290  12.56$  19.81$  5.24$
|586>   Q  0.6645  6.14$  4.47$  17.74$
|587>   Q  0.6645  4.72$  5.02$  17.79$
|588>   Q  -1.3290  5.55$  5.03$  17.91$
|589>   Q  0.6645  7$  6.05$  4.57$
|590>   Q  0.6645  6.11$  4.94$  5.11$
|591>   Q  -1.3290  6.3$  5.71$  4.83$
|592>   Q  0.6645  5.78$  2.01$  12.71$
|593>   Q  0.6645  5.44$  3.26$  13.61$
|594>   Q  -1.3290  5.89$  2.64$  13.27$
|595>   Q  0.6645  5.5$  10.51$  3.09$
|596>   Q  0.6645  6.25$  9.58$  4.08$
|597>   Q  -1.3290  5.75$  9.78$  3.4$
|598>   Q  0.6645  2.36$  6.27$  11.41$
|599>   Q  0.6645  1.04$  6.55$  10.97$
|600>   Q  -1.3290  1.81$  6.78$  11.14$
|601>   Q  0.6645  15.29$  18.02$  5.7$
|602>   Q  0.6645  13.75$  18.26$  5.36$
|603>   Q  -1.3290  14.54$  17.92$  5.27$
|604>   Q  0.6645  11.83$  6.77$  3.96$
|605>   Q  0.6645  10.9$  6.71$  2.76$
|606>   Q  -1.3290  11.08$  6.74$  3.59$
|607>   Q  0.6645  9.86$  12.39$  20.77$
|608>   Q  0.6645  10.94$  13.18$  19.99$
|609>   Q  -1.3290  10.21$  13.08$  20.39$
|610>   Q  0.6645  16.84$  9.34$  20$
|611>   Q  0.6645  16.67$  8.17$  18.93$
|612>   Q  -1.3290  16.41$  8.8$  19.47$
|613> *
|614> 
|615>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.380000   11.240000   11.640000
  H      8.350000   11.460000   11.630000
  H      9.830000   11.790000   12.480000
  C      9.960000   11.620000   10.300000
  H      9.860000   10.880000    9.580000
  H      9.320000   12.350000    9.890000
  C     11.420000   11.990000   10.340000
  H     11.850000   12.650000   11.140000
  H     11.590000   12.420000    9.360000
  C     12.350000   10.740000   10.270000
  H     13.400000   10.940000   10.500000
  H     12.290000   10.280000    9.270000
  O     11.920000    9.760000   11.320000
  H     12.590000    9.090000   11.340000
  O      9.450000    9.760000   11.890000
  H     10.380000    9.470000   11.760000
  O     14.590000    8.100000   11.450000
  H     14.700000    7.950000   10.500000
  H     14.260000    7.230000   11.790000
  O     15.020000   11.400000    8.610000
  H     15.500000   11.230000    7.750000
  H     15.720000   11.320000    9.240000
  O     13.580000   13.970000    8.600000
  H     14.210000   13.250000    8.700000
  H     13.390000   13.960000    7.710000
  O     10.890000   12.560000   14.300000
  H     11.650000   12.890000   13.820000
  H     10.190000   13.190000   14.150000
  O     12.220000    8.730000   14.530000
  H     11.940000    9.180000   13.740000
  H     11.550000    9.160000   15.120000
  O     14.830000    8.200000    8.670000
  H     15.320000    9.040000    8.540000
  H     14.050000    8.180000    8.100000
  O     12.940000   14.910000   13.200000
  H     12.940000   15.290000   12.320000
  H     13.840000   14.630000   13.390000
  O      7.310000   10.740000   15.180000
  H      7.660000   10.790000   14.270000
  H      7.920000   11.210000   15.770000
  O     10.050000   10.430000   15.980000
  H     10.140000   10.590000   16.930000
  H     10.270000   11.220000   15.510000
  O     15.330000    5.280000    8.150000
  H     15.700000    6.130000    8.180000
  H     14.470000    5.270000    8.610000
  O     16.770000   12.200000   11.090000
  H     17.460000   11.560000   11.370000
  H     16.290000   12.340000   11.990000
  O     16.260000   14.840000    7.100000
  H     15.480000   14.390000    6.780000
  H     16.490000   14.320000    7.850000
  O     15.020000   12.130000    5.670000
  H     14.150000   11.750000    5.900000
  H     15.560000   11.350000    5.390000
  O     10.710000   13.810000   17.140000
  H      9.790000   13.610000   17.190000
  H     11.040000   13.230000   16.430000
  O      8.340000   14.220000   14.890000
  H      7.410000   14.240000   14.640000
  H      8.750000   14.980000   14.490000
  O     11.810000   16.710000    7.700000
  H     11.780000   16.630000    6.730000
  H     12.390000   16.080000    8.090000
  O     16.930000   10.230000    6.790000
  H     17.240000   10.260000    7.690000
  H     16.910000    9.290000    6.490000
  O     17.910000   10.060000    9.570000
  H     18.740000   10.480000    9.430000
  H     18.120000    9.530000   10.320000
  O      8.840000    8.120000   14.340000
  H      8.440000    8.540000   15.140000
  H      9.090000    8.850000   13.780000
  O     11.640000    6.280000   11.170000
  H     12.060000    6.340000   12.070000
  H     10.700000    6.570000   11.340000
  O     15.700000    9.760000   13.100000
  H     15.280000    9.270000   12.350000
  H     15.110000   10.510000   13.380000
  O     12.120000    5.890000    8.530000
  H     12.010000    6.780000    8.120000
  H     11.930000    6.070000    9.480000
  O      6.600000   10.290000    9.610000
  H      7.300000    9.660000    9.760000
  H      6.740000   10.850000    8.820000
  O     13.870000   11.630000   14.700000
  H     14.200000   11.420000   15.540000
  H     13.200000   11.010000   14.470000
  O     11.980000   15.250000   10.430000
  H     12.630000   14.710000    9.980000
  H     11.120000   15.030000   10.080000
  O      8.640000    8.530000    9.220000
  H      8.890000    8.430000   10.130000
  H      8.100000    7.800000    9.000000
  O     12.510000    8.090000    6.900000
  H     12.880000    8.010000    6.020000
  H     11.850000    8.790000    6.870000
  O     13.480000   14.540000    5.900000
  H     13.930000   15.440000    5.840000
  H     13.810000   13.900000    5.280000
  O      5.530000   12.520000   10.870000
  H      6.090000   11.810000   10.530000
  H      5.840000   13.380000   10.520000
  O     12.930000    6.410000   13.470000
  H     13.760000    6.090000   13.890000
  H     12.690000    7.270000   14.020000
  Q     19.300000   16.170000   12.260000
  Q     17.780000   16.160000   12.410000
  Q     18.530000   15.870000   12.170000
  Q      8.040000   17.340000    5.970000
  Q      6.690000   17.680000    6.530000
  Q      7.420000   17.870000    6.170000
  Q      3.820000   13.380000    5.030000
  Q      4.230000   12.160000    5.710000
  Q      4.360000   12.880000    5.340000
  Q      4.740000   14.040000   13.990000
  Q      5.800000   14.690000   13.160000
  Q      5.500000   14.360000   13.850000
  Q     14.860000   17.330000   10.660000
  Q     14.110000   18.200000   11.930000
  Q     14.360000   17.490000   11.410000
  Q      9.690000    5.530000    4.490000
  Q      9.260000    4.780000    5.630000
  Q      9.160000    5.070000    4.890000
  Q      9.310000   14.890000   20.350000
  Q      8.970000   15.990000   19.320000
  Q      8.920000   15.570000   20.050000
  Q      5.790000   10.230000   18.610000
  Q      6.970000   10.400000   17.550000
  Q      6.420000    9.990000   18.060000
  Q      8.400000    4.970000   18.260000
  Q      9.400000    5.690000   17.440000
  Q      9.000000    5.520000   18.150000
  Q     13.500000   10.120000   19.190000
  Q     12.650000    9.770000   18.070000
  Q     13.200000   10.250000   18.450000
  Q      9.380000   15.470000   16.940000
  Q      8.090000   15.940000   16.670000
  Q      8.790000   15.930000   17.110000
  Q     18.210000    3.490000    8.930000
  Q     16.590000    3.850000    8.680000
  Q     17.320000    3.400000    9.000000
  Q     14.500000   16.580000    3.490000
  Q     13.930000   15.170000    3.190000
  Q     14.040000   16.010000    3.090000
  Q     13.390000    2.540000   16.130000
  Q     12.410000    2.350000   15.110000
  Q     13.110000    2.150000   15.490000
  Q     15.900000    4.750000   13.630000
  Q     16.410000    5.970000   12.950000
  Q     15.850000    5.500000   13.330000
  Q      6.160000    6.500000    1.460000
  Q      6.030000    8.040000    2.210000
  Q      6.260000    7.400000    1.600000
  Q     12.750000    0.740000   13.690000
  Q     11.650000    0.620000   12.690000
  Q     12.260000    0.320000   13.160000
  Q      2.640000    6.330000    7.640000
  Q      3.820000    7.320000    7.980000
  Q      3.430000    6.570000    7.890000
  Q     17.440000    6.020000    3.030000
  Q     18.620000    6.910000    2.860000
  Q     17.940000    6.660000    3.240000
  Q     13.400000    4.380000   17.550000
  Q     13.460000    3.880000   19.010000
  Q     13.450000    3.800000   18.160000
  Q     14.600000   17.180000   16.190000
  Q     16.070000   16.680000   16.520000
  Q     15.350000   16.790000   16.070000
  Q     17.200000    3.630000   11.120000
  Q     17.300000    3.000000   12.410000
  Q     17.590000    3.470000   11.820000
  Q      1.790000    7.960000    8.790000
  Q      0.300000    7.820000    8.640000
  Q      1.080000    7.950000    8.360000
  Q     19.130000    9.330000    5.800000
  Q     19.640000   10.710000    5.510000
  Q     19.510000    9.870000    5.350000
  Q      2.640000    8.780000   14.660000
  Q      1.300000    8.310000   14.250000
  Q      1.820000    8.850000   14.550000
  Q      8.550000   18.810000    8.880000
  Q      8.090000   18.530000   10.310000
  Q      8.130000   18.390000    9.480000
  Q     19.620000    7.270000    8.070000
  Q     19.880000    8.690000    8.570000
  Q     19.960000    8.030000    8.030000
  Q      6.770000   16.640000   13.560000
  Q      7.160000   17.540000   14.880000
  Q      7.260000   17.200000   14.070000
  Q     11.350000   14.530000    1.900000
  Q     10.640000   14.230000    0.550000
  Q     10.760000   14.580000    1.320000
  Q      9.550000    1.720000   16.730000
  Q      8.830000    1.390000   15.430000
  Q      9.130000    1.910000   16.030000
  Q      7.270000   13.160000    7.040000
  Q      6.050000   12.400000    6.870000
  Q      6.870000   12.460000    6.900000
  Q     18.400000   10.880000   13.510000
  Q     17.490000    9.900000   12.800000
  Q     18.230000   10.230000   13.010000
  Q     10.390000    5.210000    7.730000
  Q      9.120000    4.300000    7.860000
  Q      9.630000    4.910000    7.510000
  Q     17.860000    6.860000   16.840000
  Q     16.740000    7.870000   16.530000
  Q     17.300000    7.470000   16.990000
  Q      2.790000    9.940000    6.140000
  Q      3.460000   10.340000    4.770000
  Q      3.370000   10.310000    5.650000
  Q      2.960000   10.260000   11.790000
  Q      2.380000    8.880000   11.280000
  Q      2.430000    9.730000   11.380000
  Q      5.090000   13.000000    2.100000
  Q      6.390000   13.590000    2.660000
  Q      5.910000   13.150000    2.100000
  Q     11.940000   13.410000   18.300000
  Q     12.610000   12.230000   18.920000
  Q     12.400000   13.030000   18.890000
  Q     10.420000    1.780000   11.400000
  Q      9.490000    0.980000   12.340000
  Q     10.030000    1.100000   11.700000
  Q      5.500000   17.380000    3.440000
  Q      4.880000   16.440000    2.360000
  Q      5.030000   16.730000    3.180000
  Q      7.240000   14.460000   19.650000
  Q      6.190000   13.440000   20.000000
  Q      6.590000   13.980000   19.510000
  Q      3.820000   11.480000    8.210000
  Q      4.670000   12.280000    9.070000
  Q      4.380000   12.070000    8.360000
  Q      5.900000   21.590000   10.010000
  Q      7.170000   20.900000    9.660000
  Q      6.390000   21.130000    9.540000
  Q     19.160000    7.270000   14.250000
  Q     19.190000    8.650000   13.610000
  Q     19.480000    8.010000   14.090000
  Q     18.600000   17.890000    7.850000
  Q     18.970000   18.900000    8.950000
  Q     18.470000   18.370000    8.510000
  Q      4.900000   11.520000   12.270000
  Q      4.660000   10.740000   13.720000
  Q      4.620000   10.900000   12.850000
  Q     14.090000    6.310000    4.540000
  Q     14.380000    7.840000    4.070000
  Q     13.920000    7.100000    4.250000
  Q      9.020000   19.320000   16.680000
  Q      9.620000   17.890000   16.620000
  Q      9.560000   18.700000   16.390000
  Q      6.410000   13.780000    4.780000
  Q      6.110000   15.020000    4.060000
  Q      6.630000   14.460000    4.340000
  Q      6.960000    3.440000   11.540000
  Q      6.300000    4.400000   10.650000
  Q      6.850000    3.790000   10.820000
  Q      2.780000   12.560000   14.510000
  Q      2.760000   13.230000   13.220000
  Q      2.910000   13.200000   14.030000
  Q     10.290000    6.540000   15.370000
  Q     11.300000    5.540000   15.500000
  Q     10.710000    6.000000   15.800000
  Q     15.740000    6.950000   14.550000
  Q     15.520000    8.470000   14.430000
  Q     15.620000    7.750000   14.860000
  Q     19.680000   14.070000   11.180000
  Q     20.360000   12.870000   10.450000
  Q     20.240000   13.450000   11.070000
  Q      9.420000   18.920000   11.910000
  Q      8.170000   18.530000   12.770000
  Q      8.580000   18.970000   12.140000
  Q     13.400000   20.470000   13.050000
  Q     14.800000   19.700000   13.140000
  Q     13.940000   19.790000   13.040000
  Q     10.380000   19.750000    6.400000
  Q      8.850000   19.380000    6.340000
  Q      9.550000   19.830000    6.530000
  Q     15.860000    9.750000    3.100000
  Q     15.690000    8.400000    2.560000
  Q     15.400000    9.080000    2.950000
  Q     13.680000   19.820000    8.680000
  Q     14.910000   19.000000    8.830000
  Q     14.470000   19.680000    8.630000
  Q     19.180000   11.490000   17.160000
  Q     17.940000   12.140000   17.610000
  Q     18.770000   12.070000   17.580000
  Q      7.850000   10.590000    5.790000
  Q      8.010000    9.180000    6.380000
  Q      8.020000    9.750000    5.750000
  Q     14.290000    1.810000    9.510000
  Q     13.040000    2.480000    8.840000
  Q     13.490000    2.160000    9.470000
  Q      1.740000   13.230000    7.770000
  Q      3.210000   13.510000    7.270000
  Q      2.350000   13.540000    7.240000
  Q     11.300000   20.220000   13.720000
  Q     10.320000   19.330000   14.650000
  Q     10.840000   19.530000   13.950000
  Q     17.980000   15.440000   14.450000
  Q     18.220000   14.050000   14.590000
  Q     17.840000   14.730000   14.830000
  Q      8.970000   16.660000    3.320000
  Q      8.180000   15.850000    4.240000
  Q      8.730000   16.450000    4.050000
  Q     16.000000   13.980000   13.870000
  Q     14.960000   12.940000   14.340000
  Q     15.420000   13.380000   13.750000
  Q      1.270000   14.940000   11.230000
  Q      0.510000   13.680000   11.650000
  Q      1.190000   14.130000   11.520000
  Q     18.610000    9.450000   16.920000
  Q     19.560000    9.370000   15.730000
  Q     19.330000    9.580000   16.510000
  Q     12.450000    4.150000    7.540000
  Q     12.150000    2.960000    6.550000
  Q     12.600000    3.380000    7.130000
  Q      1.590000   12.760000    9.870000
  Q      1.860000   11.300000    9.740000
  Q      1.540000   12.030000    9.510000
  Q     10.150000    7.660000    0.880000
  Q     11.090000    6.470000    0.490000
  Q     10.840000    7.170000    0.910000
  Q     10.730000   16.940000   14.040000
  Q     11.650000   15.630000   14.120000
  Q     10.930000   16.120000   14.190000
  Q      4.850000    6.900000    4.230000
  Q      4.450000    8.410000    4.040000
  Q      4.330000    7.560000    4.050000
  Q      7.950000    8.490000   18.630000
  Q      8.890000    7.310000   19.000000
  Q      8.550000    8.080000   19.070000
  Q      7.660000   12.650000   18.150000
  Q      9.040000   11.870000   18.070000
  Q      8.320000   12.250000   17.770000
  Q     10.530000   12.420000    2.200000
  Q     10.970000   11.130000    3.080000
  Q     10.840000   11.980000    2.890000
  Q     17.670000   12.890000    4.660000
  Q     17.330000   14.070000    5.690000
  Q     17.800000   13.630000    5.120000
  Q      6.650000    6.850000    6.630000
  Q      8.050000    6.420000    6.940000
  Q      7.390000    6.940000    7.030000
  Q     12.070000   16.000000   16.590000
  Q     12.010000   16.780000   17.840000
  Q     12.300000   16.590000   17.110000
  Q     12.890000    3.680000    2.310000
  Q     13.810000    3.510000    3.610000
  Q     13.470000    3.340000    2.860000
  Q      3.710000   11.800000   18.610000
  Q      3.120000   10.440000   18.470000
  Q      3.640000   11.010000   18.800000
  Q      5.920000   19.470000   10.610000
  Q      5.480000   19.250000   11.980000
  Q      5.460000   19.090000   11.190000
  Q      4.530000   19.860000   13.910000
  Q      5.870000   19.500000   14.410000
  Q      5.370000   19.860000   13.900000
  Q     15.410000    4.830000    5.720000
  Q     15.630000    4.550000    4.240000
  Q     15.180000    4.670000    4.900000
  Q     18.080000   10.760000    3.930000
  Q     17.280000   11.560000    2.870000
  Q     17.430000   11.200000    3.640000
  Q     16.860000   18.650000   13.300000
  Q     16.610000   19.960000   14.160000
  Q     16.790000   19.490000   13.440000
  Q     15.290000   10.940000   17.660000
  Q     15.530000   12.410000   17.290000
  Q     15.590000   11.580000   17.190000
  Q      3.950000    2.370000    8.440000
  Q      4.540000    3.660000    9.190000
  Q      4.030000    3.000000    9.060000
  Q     16.810000   17.570000    9.340000
  Q     16.100000   16.320000    8.910000
  Q     16.140000   17.100000    9.240000
  Q      6.270000   15.720000   11.290000
  Q      5.730000   17.110000   11.520000
  Q      5.910000   16.320000   11.740000
  Q     11.070000   11.000000   19.450000
  Q     10.300000    9.760000   19.020000
  Q     10.560000   10.570000   18.950000
  Q      3.610000    6.000000   13.310000
  Q      3.110000    4.420000   13.320000
  Q      3.320000    5.220000   12.980000
  Q      1.980000    8.920000   16.620000
  Q      2.460000    8.020000   17.620000
  Q      2.270000    8.770000   17.360000
  Q      5.530000   18.330000   16.470000
  Q      6.670000   19.270000   16.760000
  Q      6.240000   18.710000   16.270000
  Q      1.580000   16.980000   15.100000
  Q      2.970000   17.000000   15.720000
  Q      2.340000   17.310000   15.240000
  Q      4.580000   10.340000   16.310000
  Q      5.550000   11.300000   15.560000
  Q      4.790000   10.990000   15.830000
  Q      7.740000   14.940000    9.430000
  Q      6.370000   15.490000    9.210000
  Q      6.920000   15.030000    9.640000
  Q     16.190000   19.730000   16.370000
  Q     14.640000   19.520000   15.990000
  Q     15.480000   19.770000   15.900000
  Q     12.140000   16.570000    4.270000
  Q     10.670000   16.520000    4.430000
  Q     11.460000   16.510000    4.700000
  Q      8.570000    5.760000   11.240000
  Q      8.490000    6.750000   12.420000
  Q      8.570000    6.530000   11.620000
  Q      8.000000    3.060000   16.760000
  Q      7.370000    2.470000   17.870000
  Q      7.480000    3.120000   17.370000
  Q     11.420000   19.340000    9.510000
  Q     11.860000   18.580000    8.430000
  Q     11.690000   19.270000    8.790000
  Q      6.200000   17.830000    8.510000
  Q      4.690000   17.680000    8.480000
  Q      5.480000   17.520000    8.240000
  Q     19.160000   15.100000    8.520000
  Q     19.610000   15.210000    7.060000
  Q     19.710000   15.090000    7.870000
  Q     11.550000   17.490000   10.860000
  Q     11.530000   18.420000   11.940000
  Q     11.350000   18.190000   11.200000
  Q     21.810000   11.830000   15.590000
  Q     22.260000   10.510000   15.020000
  Q     21.810000   11.210000   15.010000
  Q      4.420000   16.240000   17.650000
  Q      4.670000   15.490000   16.370000
  Q      4.510000   16.150000   16.840000
  Q      8.740000   15.060000    7.450000
  Q      8.910000   14.330000    6.230000
  Q      8.460000   14.660000    6.810000
  Q      7.110000   18.580000    4.210000
  Q      5.930000   19.440000    3.690000
  Q      6.570000   18.880000    3.630000
  Q     12.490000   18.040000   15.650000
  Q     13.110000   18.770000   14.470000
  Q     12.930000   18.640000   15.290000
  Q     12.300000    8.230000    1.010000
  Q     13.590000    9.020000    1.550000
  Q     12.970000    8.830000    1.010000
  Q     21.450000   10.640000   13.160000
  Q     22.400000   10.110000   12.050000
  Q     21.650000   10.230000   12.420000
  Q      3.810000   17.010000   12.260000
  Q      2.840000   16.810000   13.380000
  Q      3.070000   16.940000   12.590000
  Q     17.910000    7.110000    6.210000
  Q     17.620000    7.570000    4.790000
  Q     17.590000    7.620000    5.650000
  Q      5.330000    9.050000   11.630000
  Q      6.390000    8.020000   11.350000
  Q      5.730000    8.310000   11.750000
  Q      4.200000   12.640000   16.700000
  Q      4.940000   13.720000   17.720000
  Q      4.280000   13.250000   17.330000
  Q      4.470000    5.750000   11.020000
  Q      4.610000    6.020000    9.510000
  Q      4.790000    5.660000   10.250000
  Q     14.710000   15.060000   17.520000
  Q     14.050000   14.140000   18.410000
  Q     14.650000   14.340000   17.900000
  Q     12.000000   10.610000    5.400000
  Q     11.640000   11.910000    5.940000
  Q     12.170000   11.300000    5.770000
  Q      2.760000   18.920000    8.890000
  Q      2.070000   17.530000    8.290000
  Q      2.620000   18.230000    8.340000
  Q     12.590000    7.650000   18.660000
  Q     11.580000    7.270000   17.520000
  Q     12.090000    7.770000   17.980000
  Q      0.090000   15.480000   13.940000
  Q      1.440000   14.710000   14.260000
  Q      0.740000   15.180000   14.420000
  Q      9.590000   21.960000    9.820000
  Q      9.800000   21.010000    8.590000
  Q      9.370000   21.540000    9.130000
  Q      5.660000    6.880000   17.110000
  Q      5.760000    8.400000   17.270000
  Q      5.550000    7.680000   16.860000
  Q     11.730000    4.290000   11.410000
  Q     12.320000    2.960000   10.860000
  Q     11.780000    3.440000   11.340000
  Q     10.950000    3.900000   13.640000
  Q     10.300000    3.280000   15.060000
  Q     10.880000    3.710000   14.510000
  Q     14.430000    7.940000   19.970000
  Q     13.580000    8.090000   21.140000
  Q     13.760000    7.760000   20.390000
  Q     21.160000   11.110000    9.430000
  Q     20.480000   11.740000    8.270000
  Q     20.510000   11.420000    9.050000
  Q     20.160000    8.800000   11.320000
  Q     20.610000    7.680000   10.470000
  Q     20.020000    8.220000   10.760000
  Q     15.180000    4.860000   16.000000
  Q     14.450000    6.320000   16.020000
  Q     14.520000    5.460000   15.990000
  Q     17.830000   14.950000   10.340000
  Q     17.550000   13.530000   10.050000
  Q     17.710000   14.290000    9.830000
  Q      5.560000    9.250000    8.460000
  Q      4.740000    9.390000    7.090000
  Q      4.930000    9.090000    7.910000
  Q     11.270000   13.980000    5.200000
  Q     10.300000   13.050000    4.450000
  Q     10.550000   13.560000    5.080000
  Q     14.210000    1.740000   11.860000
  Q     13.700000    2.770000   12.730000
  Q     14.290000    2.290000   12.440000
  Q     10.650000    8.580000    4.120000
  Q      9.740000    9.680000    4.350000
  Q     10.470000    9.370000    4.190000
  Q     15.460000    2.350000   13.800000
  Q     15.610000    2.300000   15.330000
  Q     15.830000    2.520000   14.520000
  Q     19.360000   12.740000    6.150000
  Q     20.830000   12.370000    5.860000
  Q     20.090000   12.250000    6.220000
  Q     10.100000   16.460000    8.690000
  Q      8.650000   16.590000    9.310000
  Q      9.370000   16.180000    9.070000
  Q      4.660000    7.750000   15.000000
  Q      4.800000    7.820000   13.580000
  Q      4.350000    7.780000   14.250000
  Q      7.740000    2.840000    8.980000
  Q      8.470000    1.660000    8.280000
  Q      8.210000    2.460000    8.370000
  Q     -0.540000    7.510000   13.140000
  Q      0.860000    7.100000   12.420000
  Q      0.160000    7.010000   12.930000
  Q     18.280000    5.280000   12.400000
  Q     18.830000    6.670000   12.240000
  Q     18.320000    6.110000   12.570000
  Q     18.680000   14.060000   18.090000
  Q     17.800000   14.900000   17.010000
  Q     18.210000   14.700000   17.790000
  Q     13.810000   12.930000    2.350000
  Q     12.540000   12.770000    3.210000
  Q     13.290000   13.100000    2.970000
  Q     15.090000    1.340000    6.780000
  Q     14.720000    2.810000    7.000000
  Q     15.200000    2.160000    6.890000
  Q     19.140000    5.630000    6.300000
  Q     19.360000    4.970000    7.690000
  Q     19.030000    5.540000    7.140000
  Q     20.170000   12.290000   14.050000
  Q     19.410000   12.980000   13.030000
  Q     19.470000   12.570000   13.720000
  Q     15.890000   16.780000   14.100000
  Q     15.720000   16.890000   12.540000
  Q     16.150000   16.920000   13.260000
  Q     17.660000    2.770000   15.150000
  Q     18.620000    2.320000   16.210000
  Q     18.380000    2.790000   15.570000
  Q     12.050000   19.720000    4.550000
  Q     13.260000   20.260000    5.430000
  Q     12.560000   19.810000    5.240000
  Q      6.140000    4.470000   17.740000
  Q      4.720000    5.020000   17.790000
  Q      5.550000    5.030000   17.910000
  Q      7.000000    6.050000    4.570000
  Q      6.110000    4.940000    5.110000
  Q      6.300000    5.710000    4.830000
  Q      5.780000    2.010000   12.710000
  Q      5.440000    3.260000   13.610000
  Q      5.890000    2.640000   13.270000
  Q      5.500000   10.510000    3.090000
  Q      6.250000    9.580000    4.080000
  Q      5.750000    9.780000    3.400000
  Q      2.360000    6.270000   11.410000
  Q      1.040000    6.550000   10.970000
  Q      1.810000    6.780000   11.140000
  Q     15.290000   18.020000    5.700000
  Q     13.750000   18.260000    5.360000
  Q     14.540000   17.920000    5.270000
  Q     11.830000    6.770000    3.960000
  Q     10.900000    6.710000    2.760000
  Q     11.080000    6.740000    3.590000
  Q      9.860000   12.390000   20.770000
  Q     10.940000   13.180000   19.990000
  Q     10.210000   13.080000   20.390000
  Q     16.840000    9.340000   20.000000
  Q     16.670000    8.170000   18.930000
  Q     16.410000    8.800000   19.470000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   17.725631   21.240522   21.996412
   1 H     1.0000    0     1.008   15.779213   21.656261   21.977515
   2 H     1.0000    0     1.008   18.576008   22.279871   23.583782
   3 C     6.0000    0    12.011   18.821672   21.958618   19.464179
   4 H     1.0000    0     1.008   18.632700   20.560220   18.103576
   5 H     1.0000    0     1.008   17.612248   23.338118   18.689391
   6 C     6.0000    0    12.011   21.580672   22.657816   19.539768
   7 H     1.0000    0     1.008   22.393255   23.905036   21.051549
   8 H     1.0000    0     1.008   21.901926   23.470399   17.687837
   9 C     6.0000    0    12.011   23.338118   20.295659   19.407487
  10 H     1.0000    0     1.008   25.322330   20.673604   19.842124
  11 H     1.0000    0     1.008   23.224734   19.426385   17.517761
  12 O     8.0000    0    15.999   22.525536   18.443727   21.391700
  13 H     1.0000    0     1.008   23.791652   17.177611   21.429494
  14 O     8.0000    0    15.999   17.857912   18.443727   22.468844
  15 H     1.0000    0     1.008   19.615357   17.895706   22.223179
  16 O     8.0000    0    15.999   27.571104   15.306782   21.637364
  17 H     1.0000    0     1.008   27.778974   15.023323   19.842124
  18 H     1.0000    0     1.008   26.947495   13.662720   22.279871
  19 O     8.0000    0    15.999   28.383687   21.542878   16.270542
  20 H     1.0000    0     1.008   29.290755   21.221624   14.645378
  21 H     1.0000    0     1.008   29.706495   21.391700   17.461069
  22 O     8.0000    0    15.999   25.662481   26.399474   16.251645
  23 H     1.0000    0     1.008   26.853008   25.038871   16.440617
  24 H     1.0000    0     1.008   25.303433   26.380577   14.569788
  25 O     8.0000    0    15.999   20.579118   23.734960   27.023084
  26 H     1.0000    0     1.008   22.015309   24.358570   26.116015
  27 H     1.0000    0     1.008   19.256309   24.925488   26.739625
  28 O     8.0000    0    15.999   23.092453   16.497309   27.457721
  29 H     1.0000    0     1.008   22.563330   17.347686   25.964837
  30 H     1.0000    0     1.008   21.826337   17.309891   28.572659
  31 O     8.0000    0    15.999   28.024639   15.495754   16.383926
  32 H     1.0000    0     1.008   28.950604   17.083124   16.138261
  33 H     1.0000    0     1.008   26.550652   15.457960   15.306782
  34 O     8.0000    0    15.999   24.453056   28.175817   24.944385
  35 H     1.0000    0     1.008   24.453056   28.893913   23.281426
  36 H     1.0000    0     1.008   26.153810   27.646693   25.303433
  37 O     8.0000    0    15.999   13.813898   20.295659   28.686043
  38 H     1.0000    0     1.008   14.475302   20.390145   26.966392
  39 H     1.0000    0     1.008   14.966631   21.183830   29.800981
  40 O     8.0000    0    15.999   18.991748   19.709844   30.197824
  41 H     1.0000    0     1.008   19.161823   20.012200   31.993063
  42 H     1.0000    0     1.008   19.407487   21.202727   29.309652
  43 O     8.0000    0    15.999   28.969502    9.977754   15.401268
  44 H     1.0000    0     1.008   29.668700   11.584021   15.457960
  45 H     1.0000    0     1.008   27.344337    9.958857   16.270542
  46 O     8.0000    0    15.999   31.690707   23.054659   20.957063
  47 H     1.0000    0     1.008   32.994618   21.845234   21.486186
  48 H     1.0000    0     1.008   30.783639   23.319220   22.657816
  49 O     8.0000    0    15.999   30.726947   28.043536   13.417056
  50 H     1.0000    0     1.008   29.252961   27.193159   12.812343
  51 H     1.0000    0     1.008   31.161584   27.060878   14.834350
  52 O     8.0000    0    15.999   28.383687   22.922378   10.714747
  53 H     1.0000    0     1.008   26.739625   22.204282   11.149384
  54 H     1.0000    0     1.008   29.404139   21.448392   10.185624
  55 O     8.0000    0    15.999   20.238967   26.097118   32.389906
  56 H     1.0000    0     1.008   18.500419   25.719173   32.484392
  57 H     1.0000    0     1.008   20.862577   25.001077   31.048200
  58 O     8.0000    0    15.999   15.760316   26.871906   28.138022
  59 H     1.0000    0     1.008   14.002871   26.909700   27.665591
  60 H     1.0000    0     1.008   16.535104   28.308097   27.382132
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 368 Q     0.6645    0     0.000   29.347447   23.451501   32.673365
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 389 Q     0.6645    0     0.000   12.604473   36.415023   31.671810
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 401 Q     0.6645    0     0.000   27.665591   36.887454   30.216721
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 488 Q     0.6645    0     0.000   25.662481   15.287884   39.948810
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 518 Q     0.6645    0     0.000   39.362995   23.375912   11.073795
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 536 Q     0.6645    0     0.000   33.637125   28.156919   32.144242
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 538 Q     0.6645    0     0.000   26.097118   24.434159    4.440856
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 551 Q     0.6645    0     0.000   29.706495   31.917474   23.697166
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 553 Q     0.6645    0     0.000   33.372564    5.234541   28.629351
 554 Q     0.6645    0     0.000   35.186701    4.384165   30.632461
 555 Q    -1.3290    0     0.000   34.733166    5.272336   29.423036
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 557 Q     0.6645    0     0.000   25.057769   38.285851   10.261213
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 560 Q     0.6645    0     0.000    8.919507    9.486425   33.618228
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 562 Q     0.6645    0     0.000   13.228083   11.432843    8.636048
 563 Q     0.6645    0     0.000   11.546227    9.335247    9.656501
 564 Q    -1.3290    0     0.000   11.905275   10.790336    9.127377
 565 Q     0.6645    0     0.000   10.922617    3.798350   24.018419
 566 Q     0.6645    0     0.000   10.280110    6.160507   25.719173
 567 Q    -1.3290    0     0.000   11.130487    4.988877   25.076666
 568 Q     0.6645    0     0.000   10.393494   19.861022    5.839254
 569 Q     0.6645    0     0.000   11.810788   18.103576    7.710083
 570 Q    -1.3290    0     0.000   10.865925   18.481522    6.425069
 571 Q     0.6645    0     0.000    4.459754   11.848583   21.561775
 572 Q     0.6645    0     0.000    1.965315   12.377706   20.730296
 573 Q    -1.3290    0     0.000    3.420404   12.812343   21.051549
 574 Q     0.6645    0     0.000   28.893913   34.052865   10.771439
 575 Q     0.6645    0     0.000   25.983734   34.506399   10.128932
 576 Q    -1.3290    0     0.000   27.476618   33.863892    9.958857
 577 Q     0.6645    0     0.000   22.355460   12.793446    7.483315
 578 Q     0.6645    0     0.000   20.598015   12.680062    5.215644
 579 Q    -1.3290    0     0.000   20.938166   12.736754    6.784117
 580 Q     0.6645    0     0.000   18.632700   23.413707   39.249612
 581 Q     0.6645    0     0.000   20.673604   24.906590   37.775625
 582 Q    -1.3290    0     0.000   19.294104   24.717618   38.531516
 583 Q     0.6645    0     0.000   31.822988   17.650042   37.794523
 584 Q     0.6645    0     0.000   31.501735   15.439063   35.772516
 585 Q    -1.3290    0     0.000   31.010406   16.629590   36.792968

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.053280589397     0.00000000     0.00000000
 H      1   2   0     1.100272693472   107.62514637     0.00000000
 C      1   2   3     1.508774337003   108.35373839   237.18107802
 H      4   1   2     1.037304198391   113.56127596   275.12554046
 H      4   1   2     1.053850084215   106.65073976    23.72570846
 C      4   1   2     1.506685103132   114.25371161   152.44680569
 H      7   4   1     1.122719911643   122.30390249   316.29434445
 H      7   4   1     1.083605094119   103.03001423   191.35932207
 C      7   4   1     1.559583277674   112.32249726    83.95700622
 H     10   7   4     1.093343495888   114.62123457   191.90534212
 H     10   7   4     1.102361102362   110.04223715    69.13889184
 O     10   7   4     1.499266487320   108.75000766   308.21909340
 H     13  10   7     0.947734139936   105.90963068   189.13042358
 O      1   2   3     1.502597750564   104.64716650   117.29545798
 H     15   1   2     0.982802116400   108.22276894   170.60831579
 O     14  13  10     2.234323163734   161.27808996    51.48049322
 H     17  14  13     0.968039255402    97.01086977   260.32009896
 H     17  14  13     0.990656348084    96.19086640   155.53878369
 O     11  10   7     2.531422524985   119.39093855   265.29147939
 H     20  11  10     0.999449848667   156.76324467   305.95999937
 H     20  11  10     0.945145491446    87.76034285   190.80778145
 O      9   7   4     2.634425933671   127.79868192   161.63625431
 H     23   9   7     0.961925153013    91.39515815    67.42781951
 H     23   9   7     0.910109883476    96.77383162   171.00440632
 O      3   1   2     2.242520902913   169.92016026   126.88016565
 H     26   3   1     0.957548954362    94.97183477    99.52580041
 H     26   3   1     0.953624664111    75.65335505   204.82104594
 O     14  13  10     3.231501199133    91.06829958   145.44478833
 H     29  14  13     0.951314879522    32.99042523     0.63946585
 H     29  14  13     0.990908673895   128.08580169     5.19825374
 O     18  17  14     1.851566904003   163.13494015    55.65712428
 H     32  18  17     0.981121806913   106.35709732    39.30867454
 H     32  18  17     0.966281532474   121.57062178   272.46996279
 O     27  26   3     2.475661527754   145.11584206   116.26349948
 H     35  27  26     0.958540557306   123.59970113   252.54602481
 H     35  27  26     0.961509230325   101.57444300   132.55419643
 O      2   1   3     3.768620437242   102.76865282   308.42844611
 H     38   2   1     0.976268405716     9.33124868   315.58197944
 H     38   2   1     0.970103087306   107.86738548    50.75053735
 O     31  29  14     2.145343795292   165.54023167   342.53359680
 H     41  31  29     0.967574286554   115.24198498   216.93578393
 H     41  31  29     0.945198391873    97.62604752   332.36433871
 O     32  18  17     3.007789886279    92.94987624   179.83918962
 H     44  32  18     0.927523584606    34.00902471   253.09414918
 H     44  32  18     0.975346092421    77.39905722    57.88006748
 O     22  20  11     2.302042571283   147.25957232   292.38136580
 H     47  22  20     0.981885940423   107.48941361   173.91668306
 H     47  22  20     1.029563014099   122.80858561    59.62202646
 O     24  23   9     3.048048556044    89.74009622   165.19478977
 H     50  24  23     0.955667306127    51.77182147   286.24221861
 H     50  24  23     0.941169485268    57.16945624   141.10536796
 O     21  20  11     2.316635491397   127.37214700    99.28692891
 H     53  21  20     0.976831612920    79.74690269   305.68120384
 H     53  21  20     0.989141041510    80.48486894   199.18723158
 O     43  41  31     3.091698562279   118.10837555   231.41660851
 H     56  43  41     0.942814934120    73.22460996   290.43154684
 H     56  43  41     0.974371592361    33.42239988   133.89855264
 O     28  26   3     2.242989077102   148.97115288   119.76197176
 H     59  28  26     0.963223753860   136.07511010   245.88898415
 H     59  28  26     0.951682720238    82.68738648   139.11200976
 O     25  23   9     3.171592659848    95.59854746    97.16381455
 H     62  25  23     0.973755616158    86.97644464   173.08380743
 H     62  25  23     0.940956959696    27.26351821    15.21465415
 O     21  20  11     1.991607391029   147.67288371   283.24050793
 H     65  21  20     0.952365476065    76.25397727   332.65682618
 H     65  21  20     0.986914383318   127.60484296    76.09697465
 O     66  65  21     2.005816541960   172.44783489   125.24496197
 H     68  66  65     0.940691235210    96.35644078   112.92054853
 H     68  66  65     0.942072184071   151.25101538   348.52217368
 O     39  38  40     2.919965753224    94.34152951    99.14681905
 H     71  39  38     0.988129546163    57.80258798   353.09846126
 H     71  39  38     0.953414914924    52.53772568   203.33128862
 O     19  17  14     2.855048160715   121.55893763    28.97053006
 H     74  19  17     0.994987437107    52.85333629   230.40269540
 H     74  19  17     0.998298552538   136.92349631   297.12151869
 O     17  14  13     2.590405373682    97.52636221    34.98477495
 H     77  17  14     0.989444288477    10.86695210   291.73678946
 H     77  17  14     0.994484791236   114.10468414   359.17899817
 O     46  44  32     2.431727780818   146.50916894    65.82407281
 H     80  46  44     0.986052736926   110.58595892   320.78541265
 H     80  46  44     0.985393322486   101.60672279   212.66364036
 O      2   1   3     2.917498928877   120.62261175   179.91185500
 H     83   2   1     0.953624664111    73.48468953    30.27777714
 H     83   2   1     0.978417088976   104.10400342   279.43668887
 O     79  77  17     2.129413064673   156.44377276   107.22113443
 H     86  79  77     0.926606712689   103.61297865    28.07516602
 H     86  79  77     0.941381962861    85.21548444   279.65333344
 O     36  35  27     2.120212253526   144.18397072    11.96573444
 H     89  36  35     0.957392291592    97.02048971   259.20311209
 H     89  36  35     0.954201236637   137.68088052    25.95524057
 O     84  83   2     1.834148303709   153.76405333   230.83457013
 H     92  84  83     0.948999473129    88.57124767   170.74813986
 H     92  84  83     0.934291175170    97.37950730   277.90896962
 O     81  80  46     1.858628526629   151.53191285    34.49509101
 H     95  81  80     0.957966596495   130.39238993    32.50628027
 H     95  81  80     0.962548700067   110.39991360   169.59255383
 O     25  23   9     1.902787429010   156.49047728   164.29637142
 H     98  25  23     1.008017856985   110.48044966   348.09140087
 H     98  25  23     0.950210502994   115.58130646   119.47148380
 O     83   2   1     2.775860227029    66.09432916   198.31827090
 H    101  83   2     0.966074531286    13.19389185    12.35707822
 H    101  83   2     0.978876907481   114.92442958    81.40159564
 O     75  74  19     1.649787865151   173.09150855   329.78424595
 H    104  75  74     0.983717439105   142.50852326   332.52261355
 H    104  75  74     1.048665819029   111.04953510   129.02638379
 Q     47  22  20     4.850845287164   138.12292204   294.28967697
 Q    107  47  22     1.527416118810    59.95382158    89.53644586
 Q    107  47  22     0.831264097625    36.42872949    82.98905490
 Q     63  62  25     3.881919628225   102.10361551   131.75400424
 Q    110  63  62     1.500566559670   146.63120035     0.64603404
 Q    111 110  63     0.835822947759    26.49322195    97.46735104
 Q    111 110  63     5.383019598701   101.22571888   241.24483018
 Q    113 111 110     1.455644187293   112.90172768    67.57201582
 Q    113 111 110     0.798561206170    91.80234025    51.41176812
 Q     60  59  28     2.755249534979   174.47669763    64.44961503
 Q    116  60  59     1.494991638773    54.00741950   226.60966583
 Q    117 116  60     0.821583836258    25.86705653   346.98242109
 Q     36  35  27     3.256316937892   135.75521558   198.95305782
 Q    119  36  35     1.712395982242    71.45582778   292.35889825
 Q    120 119  36     0.914877040919    20.68927175     6.44664100
 Q     96  95  81     4.320578664948    95.05231998    55.67404623
 Q    122  96  95     1.430734077318   103.92393463   328.62152965
 Q    123 122  96     0.801061795369    27.33811425   162.55923044
 Q     57  56  43     3.443021928481    96.07608544   147.84494254
 Q    125  57  56     1.544830087744    71.54664131    93.76027867
 Q    125  57  56     0.839344982710    92.17348709   105.08334932
 Q     40  38   2     3.682784272802    88.64793881   172.85099390
 Q    128  40  38     1.595274271089    14.40295910   111.16241050
 Q    129 128  40     0.854809920392    22.56076117   226.73562653
 Q     72  71  39     4.741402746024   102.48189278   170.98668067
 Q    131  72  71     1.480135128966    42.56462454    57.37394945
 Q    131  72  71     0.821340367935    53.23822473    90.72034020
 Q     87  86  79     3.937321424522   148.41808787   233.32468631
 Q    134  87  86     1.448930640162    57.82383974    25.14868646
 Q    134  87  86     0.809011742807    33.37625958     6.45242496
 Q     57  56  43     1.920989328445    89.76906207   222.04775499
 Q    137  57  56     1.399249798999   123.16894634   168.52806831
 Q    137  57  56     0.767202711153   135.71227409   204.00480789
 Q     44  32  18     3.479497090098   126.74573901   289.23963296
 Q    140  44  32     1.678243128989    19.48530932   145.78974660
 Q    140  44  32     0.897273648337    41.24414843   134.28309629
 Q     99  98  25     2.673387364375   121.88629316   174.24035079
 Q    143  99  98     1.550161281932    72.77348175   355.32222408
 Q    143  99  98     0.834565755348    90.71906742    10.81083738
 Q    105 104  75     4.213905551860   115.27212813   266.84346598
 Q    146 105 104     1.427200056054    78.02628478    31.70238134
 Q    146 105 104     0.800062497559    90.92625239    57.54954869
 Q    105 104  75     2.538267125422   147.07135035     1.75252957
 Q    149 105 104     1.486909546677    84.42585169    80.29173078
 Q    149 105 104     0.809320702812    59.77869427    79.03246524
 Q    122  96  95     4.752125840085   131.07710050   107.34806878
 Q    152 122  96     1.717847490320    87.75487927   321.26425070
 Q    153 152 122     0.913564447644    20.18281517    99.84735829
 Q    147 146 105     2.173499482402   117.26592839   114.31605722
 Q    155 147 146     1.491442255000   112.47464676   178.85632681
 Q    156 155 147     0.826438140456    26.29952946   209.73358131
 Q     94  92  84     5.815677088697   142.67332151    20.44332749
 Q    158  94  92     1.577371230878    24.30366217     4.47116995
 Q    159 158  94     0.850117638918    23.11476909   351.39619514
 Q     67  65  21     4.790135697452   150.17267077   127.70624064
 Q    161  67  65     1.487749978995    76.22661039    44.49725210
 Q    162 161  67     0.818107572389    26.47466679     3.89970094
 Q    146 105 104     2.324241811860    69.96819482   259.61197270
 Q    164 146 105     1.544409272181   108.74944593   187.53999480
 Q    164 146 105     0.843208159353    84.12806276   188.71525073
 Q     37  35  27     3.862654527653    97.76816373   243.53883214
 Q    167  37  35     1.587387791310    97.17848286   178.51021582
 Q    167  37  35     0.853814968245    76.66790494   186.11788024
 Q    142 140  44     2.135813662284    97.02857022   251.03798601
 Q    170 142 140     1.439096939056   147.00431825   276.12954417
 Q    171 170 142     0.808146026409    27.85994943   103.47596193
 Q    158  94  92     2.168386496914    93.09513955   330.81231648
 Q    173 158  94     1.504061168969   105.39487990   180.94982649
 Q    173 158  94     0.830120473184    92.95200240   157.96695977
 Q     67  65  21     2.325102148294    93.12267044   186.00331189
 Q    176  67  65     1.499533260718   113.45044843   337.50156622
 Q    176  67  65     0.799061950039   129.25781995   311.92482152
 Q     38   2   1     5.091257212124   103.32464729   216.11924734
 Q    179  38   2     1.478039241698   169.21674859   346.14335072
 Q    180 179  38     0.807465169527    25.89900100   271.70173816
 Q    112 111 110     3.082953129712    90.62037474   260.05095407
 Q    182 112 111     1.528037957644   131.02726638    18.64422561
 Q    183 182 112     0.842674314311    25.09424096    17.81546946
 Q    176  67  65     3.104287357833    85.54300440   114.37227816
 Q    185 176  67     1.527743433957    69.47520334   266.67752194
 Q    185 176  67     0.833546639367    54.84762333   242.63884493
 Q    117 116  60     2.214362210660   126.38311503   286.26452824
 Q    188 117 116     1.644536408840   136.95394653    30.59320784
 Q    189 188 117     0.884137998279    23.22201098   143.73565660
 Q    144 143  99     2.954674262926   127.05568527   111.85046690
 Q    191 144 143     1.554541733116   145.06093964    92.20154287
 Q    191 144 143     0.828854631404   156.06515790    49.91571138
 Q    147 146 105     3.346774566654   105.42073855   234.61395224
 Q    194 147 146     1.522268044728    91.81206171   187.36842497
 Q    194 147 146     0.838152730712    88.92759787   161.82985656
 Q     85  83   2     2.964017543808   163.04552157   326.96240415
 Q    197  85  83     1.447376937774    60.69809327   236.10135537
 Q    197  85  83     0.818290901819    49.35662706   204.32783561
 Q     48  47  22     2.434255533012   134.75983208   213.57939308
 Q    200  48  47     1.514133415522    62.38615566   107.78538189
 Q    201 200  48     0.837018518314    25.28899466    94.96116540
 Q     80  46  44     2.023684758059   138.89250038    80.86445346
 Q    203  80  46     1.567769115654   148.73421176    87.99722266
 Q    203  80  46     0.846167832052   171.78359523   115.46293650
 Q    150 149 105     4.245786146287    82.53775772    94.11438532
 Q    206 150 149     1.539675290443    72.81910649   248.80773985
 Q    207 206 150     0.827768083463    22.92832671   170.26863174
 Q    114 113 111     2.680839420778   128.14686614   156.19545747
 Q    209 114 113     1.576642001217    54.70904677    77.21867153
 Q    209 114 113     0.844630096551    34.44561541    98.35519717
 Q    179  38   2     3.244949922572    79.88031366   341.23079920
 Q    212 179  38     1.581423409464    81.43456956   134.23753039
 Q    212 179  38     0.854341851954    94.60756384   152.57517641
 Q    113 111 110     3.215929103696    97.91584265   320.42860694
 Q    215 113 111     1.533525350296    87.51300241    30.21782944
 Q    215 113 111     0.833606621855   111.54310559    38.72284158
 Q     56  43  41     1.737383089592   105.06364584    55.52809688
 Q    218  56  43     1.491878011099   141.03394129   343.30481088
 Q    219 218  56     0.827647267862    26.67822313   198.10105555
 Q    156 155 147     2.126640543204   142.12981188    45.15932001
 Q    221 156 155     1.545477272560    72.34679811   237.18057272
 Q    221 156 155     0.839344982710    67.04704057   212.62504096
 Q    111 110  63     3.324785707380    87.40481424   184.03760467
 Q    224 111 110     1.560256389187   147.12963285    90.07394310
 Q    224 111 110     0.843208159353   123.75408986   106.57137102
 Q    127 125  57     2.052924742897    90.67834311    74.54921594
 Q    227 127 125     1.505124579561   153.12575523    45.18882237
 Q    227 127 125     0.820060973343   176.74052739     4.04570082
 Q    114 113 111     2.623070719596   128.20491546    72.65144707
 Q    230 114 113     1.449862062405   109.30836113   287.64002838
 Q    231 230 114     0.795172937165    27.23262068     2.27293099
 Q    183 182 112     3.774877481456    87.23354494   270.27828440
 Q    233 183 182     1.487111293750    31.47527077   326.22169700
 Q    233 183 182     0.820121942153    40.90894296     6.51073375
 Q    206 150 149     2.926807134063    50.97098804   140.01803897
 Q    236 206 150     1.521479543076   120.53423949   101.32508835
 Q    236 206 150     0.821948903521   118.11872165   129.96895262
 Q     50  24  23     3.916707801202   135.03283337    76.20871554
 Q    239  50  24     1.538505768595   142.35420204   357.81401065
 Q    239  50  24     0.826377637645   120.74810556   343.98110999
 Q    101  83   2     1.832184488527    92.34503416   275.48677517
 Q    242 101  83     1.663881005361   166.25219768    98.43272138
 Q    243 242 101     0.885494212291    20.86909592   209.34549372
 Q     96  95  81     2.558222038839   140.31974056   341.11222967
 Q    245  96  95     1.626622267154    68.06437257   203.47960381
 Q    245  96  95     0.858545281275    59.35552399   180.99436095
 Q    189 188 117     3.141337294848   155.56695943   134.10755206
 Q    248 189 188     1.551934276959    71.61778631   293.49740419
 Q    249 248 189     0.844156383616    25.69785010    98.57272909
 Q    216 215 113     2.128591083322   113.95409855    10.86900260
 Q    251 216 215     1.464923206178    65.42538205   260.20223918
 Q    252 251 216     0.813879597975    28.07288731   280.73564188
 Q    222 221 156     3.618355980276    86.23603545   159.29748231
 Q    254 222 221     1.466049112411   153.40461089    32.05954844
 Q    254 222 221     0.808084154033   125.91898418    36.96146940
 Q    116  60  59     2.510458125522   138.63417921    21.41375587
 Q    257 116  60     1.453753761818    63.59185292   207.91841777
 Q    257 116  60     0.810493676718    44.48626373   183.16309549
 Q     71  39  38     2.379033417168   149.76469343   304.51021641
 Q    260  71  39     1.427235089255   159.40316735   227.31597553
 Q    261 260  71     0.806039701255    27.87776572   186.49779395
 Q    151 149 105     1.898157000883   118.24483138    68.43626577
 Q    263 151 149     1.540519392932   135.39248541   186.08997464
 Q    264 263 151     0.844570896965    26.14038898   175.10600810
 Q    109 107  47     2.354272711476    82.47172974   348.95787133
 Q    266 109 107     1.560544776673   175.93382771   218.23539303
 Q    266 109 107     0.842674314311   160.39709156    50.29341040
 Q    183 182 112     2.116837263466   118.97632888   163.52684167
 Q    269 183 182     1.566588650540    82.39983252   174.85130332
 Q    270 269 183     0.870976463517    26.04500227   309.47990431
 Q    120 119  36     2.628954164682   150.80183101   197.06315792
 Q    272 120 119     1.600312469488    51.11458596   275.72915586
 Q    272 120 119     0.868389313615    31.89832609   255.99682922
 Q    182 112 111     3.222250766157    67.70146953   193.93384621
 Q    275 182 112     1.575246012533    53.78487022    23.36122243
 Q    275 182 112     0.843919427434    49.49881075    51.01503542
 Q    246 245  96     2.603728096403   154.02326791   144.97863156
 Q    278 246 245     1.463898903613    52.76577357    47.05414296
 Q    278 246 245     0.826438140456    32.49141358    77.46037684
 Q    119  36  35     3.393066459709   123.51557021   222.17616720
 Q    281 119  36     1.485866750419    41.25532791   203.01926464
 Q    281 119  36     0.803865660418    64.32413371   189.41230395
 Q    200  48  47     3.781930723850   152.01087792   337.00608874
 Q    284 200  48     1.470578117612   101.11118206    40.48683592
 Q    284 200  48     0.825166649835   120.14083545    18.81977821
 Q    199 197  85     2.385246318517   123.32821923   260.94230315
 Q    287 199 197     1.536814888007   125.69082836   120.82526338
 Q    288 287 199     0.849646985518    25.98001842   168.30837910
 Q    141 140  44     3.184415173937   121.39633744   188.91792101
 Q    290 141 140     1.568534347727   100.98872250   189.99278655
 Q    291 290 141     0.837735041645    24.15108682   235.64173523
 Q    230 114 113     2.753633962603    78.52290718    25.16768063
 Q    293 230 114     1.577751564727    57.29218325   316.80775190
 Q    294 293 230     0.861045875665    24.02762485   147.39655603
 Q    272 120 119     2.218422863207   106.67923641   135.06209253
 Q    296 272 120     1.617838063590   143.99995672    57.95933742
 Q    296 272 120     0.860581198958   132.61442418    26.94813508
 Q    108 107  47     2.172556098240    90.15884833    90.30793944
 Q    299 108 107     1.417497795413   115.67742020   279.81109869
 Q    300 299 108     0.815107354893    29.78277117   221.90873036
 Q    110  63  62     2.889602048726    80.00439225   184.93627346
 Q    302 110  63     1.458286665920    51.52248861   104.17701480
 Q    302 110  63     0.796617850666    28.91747020    79.19251965
 Q    301 300 299     2.206739676536    88.68752235   105.08719478
 Q    305 301 300     1.544053107895   131.15603444    79.03298040
 Q    305 301 300     0.843089556334   151.33129961    52.07310976
 Q    258 257 116     3.017333259685   148.56326423   230.94834347
 Q    308 258 257     1.530228741071    66.27123005   304.85423850
 Q    309 308 258     0.825711814134    25.71421742   333.84675184
 Q    284 200  48     2.131689470819    71.44812449   141.05785687
 Q    311 284 200     1.524795068198    88.36572236    47.33382190
 Q    311 284 200     0.838689453850    71.16461290    65.47372192
 Q     80  46  44     2.028940610269    68.91323722    82.78114486
 Q    314  80  46     1.576768847993   157.31594679   197.02739841
 Q    315 314  80     0.845754101379    24.96079571   183.06535666
 Q    293 230 114     2.157174077352    76.02517366   185.17617954
 Q    317 293 230     1.490436177768    96.65672970   318.10359805
 Q    317 293 230     0.815475321515    76.67608923   302.52500919
 Q    154 153 152     3.964605907275   108.80465340   230.48716046
 Q    320 154 153     1.565822467587   125.76199434   149.44428697
 Q    320 154 153     0.846817571854   139.03422076   123.60064860
 Q    297 296 272     2.500459957688   106.63390127   308.78301397
 Q    323 297 296     1.602778836895   149.67403142    76.06984013
 Q    323 297 296     0.857263086806   155.48393471   124.46932631
 Q    153 152 122     2.602383522850    88.88233731   284.38986842
 Q    326 153 152     1.573594611074    66.49566689   206.71521188
 Q    327 326 153     0.858487041253    23.65546223   112.50633446
 Q    130 129 128     2.217160346028    91.94121704   218.80792054
 Q    329 130 129     1.553351215920   173.10210560   225.93397132
 Q    330 329 130     0.844630096551    23.59721693   220.58977310
 Q    229 227 228     2.182521477558    94.27120513   249.96531097
 Q    332 229 227     1.587198790322   139.21257883    46.39452056
 Q    332 229 227     0.860232526704   159.19031350    21.26144520
 Q    191 144 143     2.283527972239   117.15153760   198.83365351
 Q    335 191 144     1.622374802566   135.11942231     5.70812068
 Q    335 191 144     0.875099994286   116.16587983    20.93475667
 Q     55  53  21     2.712305292551    93.04684295   251.66336264
 Q    338  55  53     1.602778836895    94.59017830    27.54782303
 Q    339 338  55     0.859883713068    23.26907435   169.04334684
 Q    288 287 199     2.709427983911   140.54849714    87.17205153
 Q    341 288 287     1.496996993985    78.26979624   163.77947185
 Q    342 341 288     0.845044377533    27.73393887    47.59678814
 Q    324 323 297     2.532627094540    91.40174933    42.61217982
 Q    344 324 323     1.474618594756   153.79812184   350.47772757
 Q    345 344 324     0.808146026409    25.22131922   283.55422074
 Q    245  96  95     3.650999863051   132.57777137    86.77792457
 Q    347 245  96     1.601655393647    52.54839585   240.92453467
 Q    348 347 245     0.840832920383    20.80631515   205.31083952
 Q    128  40  38     2.606012279326   107.53638390   282.28871068
 Q    350 128  40     1.489060106242    76.46791007   120.47748558
 Q    350 128  40     0.815536633144    58.99715796   141.79857195
 Q    235 233 183     2.030123148974    91.04621161    31.77647008
 Q    353 235 233     1.455644187293   133.59945910   333.46507011
 Q    354 353 235     0.806287789812    27.79000247   140.80416571
 Q    354 353 235     2.235956171306   154.10235283    23.46947459
 Q    356 354 353     1.474855925167    80.79370421   238.50291366
 Q    357 356 354     0.799812478022    26.61644539    46.39148809
 Q    245  96  95     2.307639486575   113.63556854   329.45934100
 Q    359 245  96     1.522235198647    72.75140668   184.72136200
 Q    360 359 245     0.807774721070    25.54755234   309.80461282
 Q    178 176  67     2.203043349551   109.10606373   329.23045707
 Q    362 178 176     1.550354798103   169.76983050   172.15749798
 Q    362 178 176     0.836779540859   160.05575590    66.87749850
 Q    273 272 120     2.317692818300   178.05690165   165.85343980
 Q    365 273 274     1.586883738653    61.53627142   212.87649564
 Q    365 273 274     0.854458893101    59.54415826   185.29138026
 Q    136 134  87     2.338439650707    91.43267618     4.00190887
 Q    368 136 134     1.534731246831   120.25401908   249.39860717
 Q    369 368 136     0.838152730712    24.69463452   221.60455055
 Q    255 254 222     3.811495769380   106.30832591    82.79484497
 Q    371 255 254     1.604587174322    22.19530902   158.42112845
 Q    372 371 255     0.844156383616    22.67791469   260.56304253
 Q    241 239  50     2.021014596682   103.13750941   358.22989043
 Q    374 241 239     1.500499916694   126.92141596     5.57492886
 Q    374 241 239     0.824499848393   147.48942398   339.99574214
 Q    117 116  60     2.186023787611   146.32849016   178.10901127
 Q    377 117 116     1.508840614512   103.10396049    76.44876125
 Q    377 117 116     0.831925477432    77.52965477    77.85990847
 Q    219 218  56     2.040931160035   104.22490678   312.66521384
 Q    380 219 218     1.521643847949   143.08841856   100.22850775
 Q    380 219 218     0.833666600027   128.07606267    69.47299937
 Q    179  38   2     3.239104814605    95.64066848    69.82835813
 Q    383 179  38     1.657256769484   136.50108216   146.59633599
 Q    384 383 179     0.894259470176    22.17506827   120.72070936
 Q    179  38   2     2.072872403213    99.75752218   194.93675821
 Q    386 179  38     1.428425706854   120.82409958   285.34877250
 Q    386 179  38     0.808826310156   137.59545926   315.75160527
 Q    357 356 354     2.393344939619   106.38274420   220.97049349
 Q    389 357 356     1.505755624263    75.70218566   223.85065190
 Q    389 357 356     0.829759001156    56.43393939   202.25315742
 Q    259 257 116     4.147553495737   121.02715778   257.08271837
 Q    392 259 257     1.522136656151    79.87617168    90.42255102
 Q    392 259 257     0.840297566342    96.36543977   110.57957185
 Q    130 129 128     2.563318162070    89.37241798    79.04743866
 Q    395 130 129     1.557241150240    88.04320860   350.00466380
 Q    395 130 129     0.834865258590   108.55816893   337.34698715
 Q    377 117 116     2.495776432295   128.09011497   245.33611397
 Q    398 377 117     1.492581656058    56.91123188   131.75812229
 Q    399 398 377     0.836062198643    28.07057292   320.81784754
 Q    366 365 273     2.261282821763   118.35596347   103.06039634
 Q    401 366 365     1.609658348843    87.78783115   274.27839872
 Q    401 366 365     0.852408352845    67.11131157   266.04831046
 Q    145 143  99     2.305645245913    92.46623263    58.46130402
 Q    404 145 143     1.479526951427   149.98517150   164.51737246
 Q    404 145 143     0.806783738061   161.67250055   225.78947110
 Q     76  74  19     2.281008548866   140.23226058   194.40384020
 Q    407  76  74     1.542368308803    77.69956632   147.88025464
 Q    408 407  76     0.833546639367    24.67980818    68.81947709
 Q    196 194 147     1.769830500359    97.05138799   230.94044937
 Q    410 196 194     1.406093880223   109.81797412   307.74369118
 Q    410 196 194     0.803803458564   140.76605790   308.15537159
 Q    281 119  36     2.454974541620    88.81821839     7.59444850
 Q    413 281 119     1.391977011304    63.47709545   274.29873659
 Q    413 281 119     0.772139883700    51.72476367   244.06821974
 Q    111 110  63     2.045238372415   126.40203556   354.85122241
 Q    416 111 110     1.517728565983   102.23820928   199.92173545
 Q    416 111 110     0.829095893127    82.26249937   214.79704852
 Q     52  50  24     2.861153613492   105.30958727   192.88145435
 Q    419  52  50     1.531731046888    94.04444257   320.84580056
 Q    420 419  52     0.824924238946    24.38960640   206.80856844
 Q    413 281 119     2.293883170521   107.72734986   355.00764476
 Q    422 413 281     1.425377143075    85.34940785   100.08242689
 Q    423 422 413     0.795550124128    27.09609426    28.42127652
 Q    284 200  48     3.081785196927    72.67030579   255.27228082
 Q    425 284 200     1.506585543539   110.54739093   292.37774469
 Q    426 425 284     0.832225930863    26.63142338    83.32538382
 Q    393 392 259     2.530810146969   146.08651934   282.06438495
 Q    428 393 392     1.504460036026    66.17696945   105.20273663
 Q    428 393 392     0.819939022123    48.88995769   125.15687207
 Q    398 377 117     2.221440973783   155.85565879   178.17258103
 Q    431 398 377     1.431851947654   141.75244021   234.34023778
 Q    432 431 398     0.804860236314    27.19995923    52.22449119
 Q    112 111 110     2.107557828388   110.40605860   114.54099675
 Q    434 112 111     1.549967741600   127.65473055    35.07229691
 Q    434 112 111     0.847348806573   148.16534402    15.00235951
 Q    346 345 344     2.066446224802   120.41306873   128.04687530
 Q    437 346 345     1.519769719398   157.38754769   143.77774880
 Q    437 346 345     0.826559132791   149.99959543    86.72658347
 Q    322 320 154     1.806986441565   108.71588765   201.20526941
 Q    440 322 320     1.606175581934   162.95150905   105.65947272
 Q    441 440 322     0.843860177992    23.65555148   193.05139381
 Q    427 426 425     1.969009903479    82.33732615   168.48232759
 Q    443 427 426     1.554187890829   131.14704512   314.27880829
 Q    444 443 427     0.844866853415    25.33411889   160.87449345
 Q    378 377 117     2.060097085091   110.09573261   311.69706073
 Q    446 378 377     1.495091970415   151.67251723    79.75043955
 Q    446 378 377     0.813265024454   176.34654385    54.58066930
 Q     67  65  21     2.414704950921   152.46660293   223.54620805
 Q    449  67  65     1.520559107697    75.88844154   241.22632430
 Q    449  67  65     0.822253002427    50.04721350   236.88858029
 Q    244 243 242     2.327015255644   110.95717232   128.26010869
 Q    452 244 243     1.504293854272   148.97373518   305.45029426
 Q    453 452 244     0.824439203338    26.45819612    87.23066781
 Q    397 395 130     1.956399754651   108.97179516   274.82664172
 Q    455 397 395     1.659638514858   133.44578113    93.49763207
 Q    455 397 395     0.880567998510   151.04496606    73.03175147
 Q    255 254 222     2.303974826251   130.07378637   180.32510254
 Q    458 255 254     1.540324641107    82.70871896   188.50036780
 Q    458 255 254     0.838689453850    59.11125486   190.43956671
 Q    168 167  37     2.339658094680    76.62376975   283.95265861
 Q    461 168 167     1.440173600647   166.61602187   234.62904097
 Q    462 461 168     0.812465383878    27.91949808   274.44804866
 Q     97  95  81     2.344312265890   122.70119977   182.95438114
 Q    464  97  95     1.452996902956   116.46854081   221.04062002
 Q    464  97  95     0.801186619958   113.11658386   250.81573039
 Q    417 416 111     2.330364778313   140.16680347   246.96071915
 Q    467 417 416     1.663790852241    80.53040075   174.24421245
 Q    468 467 417     0.891627725006    21.26245873   311.40742627
 Q    135 134  87     2.201385927092    92.37538890   134.55595777
 Q    470 135 134     1.569745202254    93.21166389   175.86378964
 Q    471 470 135     0.849529281426    22.78286936     2.03457939
 Q    392 259 257     2.411576248017    60.47228841   273.94926422
 Q    473 392 259     1.586757700470    71.28661933     4.83987535
 Q    474 473 392     0.858195781859    22.76153407    52.67033751
 Q    234 233 183     2.646809400014   125.50527496   227.94333226
 Q    476 234 233     1.568279311857    80.35305014   212.43756788
 Q    476 234 233     0.837197706638    60.59391513   226.57557471
 Q    329 130 129     3.185372819624    73.92895895   243.42315237
 Q    479 329 130     1.531665759884    53.24680098     6.38991359
 Q    479 329 130     0.845340168216    75.89754042    20.39582956
 Q     74  19  17     2.006439632782   105.24098591   157.49720066
 Q    482  74  19     1.555474204222   145.36187322   291.73363920
 Q    482  74  19     0.854341851954   168.40439855   258.81307577
 Q    482  74  19     2.394451920586   104.97098317    95.10741338
 Q    485 482  74     1.680267835793   166.69934667   153.15490921
 Q    485 482  74     0.893252483904   165.29569833   252.41610469
 Q    470 135 134     2.277235165722    90.54518450   341.93126068
 Q    488 470 135     1.453925720248    90.21112193    97.59825151
 Q    488 470 135     0.810987052918    66.55455882   114.39099518
 Q    267 266 268     2.185863673700   175.49513482   122.80803426
 Q    491 267 268     1.484890568358    81.68121099   191.01064598
 Q    491 267 268     0.814248119433    67.60844471   167.13178108
 Q    445 444 443     2.339871791360   105.81911546   192.89400115
 Q    494 445 444     1.476279106402   122.69893145    16.13225674
 Q    494 445 444     0.818290901819   149.75105661     3.06572334
 Q    164 146 105     2.408588798446    76.57219983   315.73528179
 Q    497 164 146     1.632452143250    80.78579570   134.78940251
 Q    498 497 164     0.863365507766    21.94302048   315.87012632
 Q    109 107  47     2.164555381597   122.98943132   304.53178191
 Q    500 109 107     1.476109752017   129.51749991   107.78997968
 Q    501 500 109     0.807217442824    27.15542097   199.28779275
 Q     83   2   1     1.867002945900   169.73528484    64.09217469
 Q    503  83  84     1.602778836895   139.71470839   223.75296952
 Q    503  83  84     0.851469318296   156.16363338   189.69668506
 Q    465 464  97     2.229215108508   138.46532022   189.86344251
 Q    506 465 464     1.538928198455    72.85692767    57.01031103
 Q    506 465 464     0.842140130857    74.10338895    82.58399376
 Q    290 141 140     2.352403026694   107.69823258    69.80377129
 Q    509 290 141     1.441492282324   126.41960673    72.90224548
 Q    509 290 141     0.803305670340   134.22825905    38.47938509
 Q    464  97  95     2.753506854903    71.80604377    88.79618109
 Q    512 464  97     1.446029045351    70.96040628   112.84903324
 Q    513 512 464     0.809073544247    27.03531753    33.44309100
 Q    511 509 290     1.795020891243   129.40771589   238.30267110
 Q    515 511 509     1.538148237330   144.69775219   245.16300193
 Q    515 511 509     0.827163828996   163.31986029   202.00591549
 Q    340 339 338     2.070410587299   107.57930930   251.28320431
 Q    518 340 339     1.543340532741   136.65589381   213.09083169
 Q    519 518 340     0.831624915452    26.58299370   213.10535893
 Q     62  25  23     1.991657601095   108.50070040   290.88290268
 Q    521  62  25     1.582340039309   166.22213290   194.83498527
 Q    522 521  62     0.862612311528    24.08656640   160.09470420
 Q    481 479 329     2.063152926954   110.78488980   153.24030853
 Q    524 481 479     1.428600713986   148.81429196   267.15879080
 Q    525 524 481     0.808084154033    28.22129145   180.11779326
 Q    256 254 222     2.253929901306   119.41029364    18.18720652
 Q    527 256 254     1.554123547212   150.83199737     8.15317327
 Q    528 527 256     0.845990543682    24.45722234   201.24282191
 Q    180 179 181     2.292967509582   166.59046167   122.82683974
 Q    530 180 181     1.626806687963    67.14527838   114.39980126
 Q    531 530 180     0.870746805909    22.33126954    96.28988850
 Q    172 171 170     2.022028684267   115.69844735   130.29675756
 Q    533 172 171     1.503396155376   157.21064664   186.32654857
 Q    534 533 172     0.826196102629    26.48945429   135.08297713
 Q    286 284 200     2.056283054446   145.91608076   273.48210153
 Q    536 286 284     1.626775952613   111.02236889    89.63878061
 Q    536 286 284     0.848822714116   131.77891350   100.11426687
 Q    144 143  99     2.395328787453   159.53525409   238.14110792
 Q    539 144 143     1.542108945568    86.71605471   169.25508942
 Q    539 144 143     0.826861536172    64.93103385   159.21860758
 Q    290 141 140     2.883366088446    69.95531854   268.79879222
 Q    542 290 141     1.531731046888    68.93393606   306.87918172
 Q    543 542 290     0.815475321515    22.10202365   104.50245525
 Q    449  67  65     1.926499416039   162.27925768     5.34086239
 Q    545 449  67     1.554380905698   117.27992401    68.68490044
 Q    545 449  67     0.851938964950    92.56671635    67.76010929
 Q    427 426 425     2.185772174770   145.74925699   190.52455951
 Q    548 427 426     1.447100549375   159.92187126   295.38814545
 Q    549 548 427     0.804860236314    27.58655888   158.86854324
 Q    169 167  37     2.042694299204   111.71523898    51.31824643
 Q    551 169 167     1.573086138773   158.04519178   342.16663068
 Q    552 551 169     0.839166252896    25.34688260   155.82436524
 Q    517 515 511     1.951486612816   136.61879670   213.76920437
 Q    554 517 515     1.499233137307   142.21013275   230.83594724
 Q    555 554 517     0.829517932296    25.73356375   186.97841946
 Q    275 182 112     2.492448595257   161.49176259   279.94603890
 Q    557 275 182     1.590628806479    95.44938533   267.24200489
 Q    558 557 275     0.853580693315    22.18685144    39.52345072
 Q    412 410 196     1.937782237508   130.11036743   191.55235570
 Q    560 412 410     1.523614124377   154.45396856   102.87702302
 Q    560 412 410     0.831023465373   178.14653236   147.73034047
 Q    341 288 287     2.237431563199    98.27984374    78.96764646
 Q    563 341 288     1.521775279074    80.94443195   182.60203557
 Q    563 341 288     0.820487659871    73.91591932   206.12026750
 Q    254 222 221     2.192304723345    79.33239753   173.34418651
 Q    566 254 222     1.577371230877    84.46907432   123.89535529
 Q    567 566 254     0.838152730712    21.03216185   288.42900285
 Q    327 326 153     2.532785028383   137.35177843   332.08316613
 Q    569 327 326     1.551612064918    57.59560736   311.75209110
 Q    569 327 326     0.831564790019    42.00784350   336.97531816
 Q    531 530 180     1.989723598895   168.11447422   151.24638950
 Q    572 531 532     1.419295599937    51.23989523    88.97138942
 Q    572 531 532     0.797182538695    52.04333093   126.46781916
 Q    143  99  98     2.753506854903    65.08047460   181.43669766
 Q    575 143  99     1.595242928209    68.32410543   277.49623668
 Q    576 575 143     0.864754300365    23.23591897     1.78525212
 Q    247 245  96     2.135673195974    95.59292648   285.71759542
 Q    578 247 245     1.519374871452   135.42653899   246.16889165
 Q    578 247 245     0.836839291621   160.49968855   232.56367955
 Q    380 219 218     2.266848031960   100.62838267   303.65946107
 Q    581 380 219     1.548838274320    69.34785268    12.09362005
 Q    582 581 380     0.838391316749    24.73455347   153.08530278
 Q    488 470 135     2.787292593181   140.24455573   323.14805467
 Q    584 488 470     1.594584585401    62.09925017   291.35945967
 Q    585 584 488     0.869540108333    23.58839134    26.39513083

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.990411856135     0.00000000     0.00000000
 H      1   2   0     2.079214063294   107.62514637     0.00000000
 C      1   2   3     2.851170294825   108.35373839   237.18107802
 H      4   1   2     1.960220852526   113.56127596   275.12554046
 H      4   1   2     1.991488045376   106.65073976    23.72570846
 C      4   1   2     2.847222214978   114.25371161   152.44680569
 H      7   4   1     2.121633158106   122.30390249   316.29434445
 H      7   4   1     2.047716865206   103.03001423   191.35932207
 C      7   4   1     2.947185277847   112.32249726    83.95700622
 H     10   7   4     2.066119777532   114.62123457   191.90534212
 H     10   7   4     2.083160584151   110.04223715    69.13889184
 O     10   7   4     2.833203062800   108.75000766   308.21909340
 H     13  10   7     1.790957972246   105.90963068   189.13042358
 O      1   2   3     2.839498238012   104.64716650   117.29545798
 H     15   1   2     1.857226843834   108.22276894   170.60831579
 O     14  13  10     4.222258874134   161.27808996    51.48049322
 H     17  14  13     1.829329079596    97.01086977   260.32009896
 H     17  14  13     1.872069190710    96.19086640   155.53878369
 O     11  10   7     4.783695301461   119.39093855   265.29147939
 H     20  11  10     1.888686498569   156.76324467   305.95999937
 H     20  11  10     1.786066135543    87.76034285   190.80778145
 O      9   7   4     4.978343534739   127.79868192   161.63625431
 H     23   9   7     1.817775100526    91.39515815    67.42781951
 H     23   9   7     1.719858431544    96.77383162   171.00440632
 O      3   1   2     4.237750356099   169.92016026   126.88016565
 H     26   3   1     1.809505283567    94.97183477    99.52580041
 H     26   3   1     1.802089449722    75.65335505   204.82104594
 O     14  13  10     6.106652267800    91.06829958   145.44478833
 H     29  14  13     1.797724589421    32.99042523     0.63946585
 H     29  14  13     1.872546017388   128.08580169     5.19825374
 O     18  17  14     3.498954367199   163.13494015    55.65712428
 H     32  18  17     1.854051519083   106.35709732    39.30867454
 H     32  18  17     1.826007464641   121.57062178   272.46996279
 O     27  26   3     4.678322287740   145.11584206   116.26349948
 H     35  27  26     1.811379141564   123.59970113   252.54602481
 H     35  27  26     1.816989120551   101.57444300   132.55419643
 O      2   1   3     7.121660529086   102.76865282   308.42844611
 H     38   2   1     1.844879920004     9.33124868   315.58197944
 H     38   2   1     1.833229156679   107.86738548    50.75053735
 O     31  29  14     4.054112236210   165.54023167   342.53359680
 H     41  31  29     1.828450415811   115.24198498   216.93578393
 H     41  31  29     1.786166102863    97.62604752   332.36433871
 O     32  18  17     5.683899153445    92.94987624   179.83918962
 H     44  32  18     1.752765557658    34.00902471   253.09414918
 H     44  32  18     1.843137000465    77.39905722    57.88006748
 O     22  20  11     4.350230008353   147.25957232   292.38136580
 H     47  22  20     1.855495522147   107.48941361   173.91668306
 H     47  22  20     1.945592134261   122.80858561    59.62202646
 O     24  23   9     5.759977013817    89.74009622   165.19478977
 H     50  24  23     1.805949483722    51.77182147   286.24221861
 H     50  24  23     1.778552572761    57.16945624   141.10536796
 O     21  20  11     4.377806630862   127.37214700    99.28692891
 H     53  21  20     1.845944227375    79.74690269   305.68120384
 H     53  21  20     1.869205676276    80.48486894   199.18723158
 O     43  41  31     5.842463571346   118.10837555   231.41660851
 H     56  43  41     1.781662020458    73.22460996   290.43154684
 H     56  43  41     1.841295462235    33.42239988   133.89855264
 O     28  26   3     4.238635077100   148.97115288   119.76197176
 H     59  28  26     1.820229100483   136.07511010   245.88898415
 H     59  28  26     1.798419707635    82.68738648   139.11200976
 O     25  23   9     5.993441535467    95.59854746    97.16381455
 H     62  25  23     1.840131435907    86.97644464   173.08380743
 H     62  25  23     1.778150957632    27.26351821    15.21465415
 O     21  20  11     3.763592535338   147.67288371   283.24050793
 H     65  21  20     1.799709929164    76.25397727   332.65682618
 H     65  21  20     1.864997902099   127.60484296    76.09697465
 O     66  65  21     3.790443939193   172.44783489   125.24496197
 H     68  66  65     1.777648811126    96.35644078   112.92054853
 H     68  66  65     1.780258426279   151.25101538   348.52217368
 O     39  38  40     5.517935594022    94.34152951    99.14681905
 H     71  39  38     1.867294227084    57.80258798   353.09846126
 H     71  39  38     1.801693081203    52.53772568   203.33128862
 O     19  17  14     5.395259122906   121.55893763    28.97053006
 H     74  19  17     1.880253762824    52.85333629   230.40269540
 H     74  19  17     1.886510864187   136.92349631   297.12151869
 O     17  14  13     4.895156732097    97.52636221    34.98477495
 H     77  17  14     1.869778729994    10.86695210   291.73678946
 H     77  17  14     1.879303899786   114.10468414   359.17899817
 O     46  44  32     4.595299537993   146.50916894    65.82407281
 H     80  46  44     1.863369626394   110.58595892   320.78541265
 H     80  46  44     1.862123513693   101.60672279   212.66364036
 O      2   1   3     5.513273971587   120.62261175   179.91185500
 H     83   2   1     1.802089449722    73.48468953    30.27777714
 H     83   2   1     1.848940342913   104.10400342   279.43668887
 O     79  77  17     4.024007518226   156.44377276   107.22113443
 H     86  79  77     1.751032920835   103.61297865    28.07516602
 H     86  79  77     1.778954097220    85.21548444   279.65333344
 O     36  35  27     4.006620504947   144.18397072    11.96573444
 H     89  36  35     1.809209233836    97.02048971   259.20311209
 H     89  36  35     1.803179013893   137.68088052    25.95524057
 O     84  83   2     3.466037983007   153.76405333   230.83457013
 H     92  84  83     1.793349105450    88.57124767   170.74813986
 H     92  84  83     1.765554450410    97.37950730   277.90896962
 O     81  80  46     3.512298900023   151.53191285    34.49509101
 H     95  81  80     1.810294512820   130.39238993    32.50628027
 H     95  81  80     1.818953433688   110.39991360   169.59255383
 O     25  23   9     3.595747131898   156.49047728   164.29637142
 H     98  25  23     1.904877687803   110.48044966   348.09140087
 H     98  25  23     1.795637620234   115.58130646   119.47148380
 O     83   2   1     5.245615615129    66.09432916   198.31827090
 H    101  83   2     1.825616289087    13.19389185    12.35707822
 H    101  83   2     1.849809273959   114.92442958    81.40159564
 O     75  74  19     3.117647244202   173.09150855   329.78424595
 H    104  75  74     1.858956553071   142.50852326   332.52261355
 H    104  75  74     1.981691203969   111.04953510   129.02638379
 Q     47  22  20     9.166769110762   138.12292204   294.28967697
 Q    107  47  22     2.886398157087    59.95382158    89.53644586
 Q    107  47  22     1.570861489472    36.42872949    82.98905490
 Q     63  62  25     7.335764971239   102.10361551   131.75400424
 Q    110  63  62     2.835659843497   146.63120035     0.64603404
 Q    111 110  63     1.579476467711    26.49322195    97.46735104
 Q    111 110  63    10.172432815076   101.22571888   241.24483018
 Q    113 111 110     2.750768862418   112.90172768    67.57201582
 Q    113 111 110     1.509061980835    91.80234025    51.41176812
 Q     60  59  28     5.206667051724   174.47669763    64.44961503
 Q    116  60  59     2.825124769782    54.00741950   226.60966583
 Q    117 116  60     1.552568446584    25.86705653   346.98242109
 Q     36  35  27     6.153547217864   135.75521558   198.95305782
 Q    119  36  35     3.235959439265    71.45582778   292.35889825
 Q    120 119  36     1.728867053548    20.68927175     6.44664100
 Q     96  95  81     8.164710416814    95.05231998    55.67404623
 Q    122  96  95     2.703695576600   103.92393463   328.62152965
 Q    123 122  96     1.513787409595    27.33811425   162.55923044
 Q     57  56  43     6.506368517914    96.07608544   147.84494254
 Q    125  57  56     2.919305789278    71.54664131    93.76027867
 Q    125  57  56     1.586132149202    92.17348709   105.08334932
 Q     40  38   2     6.959453685909    88.64793881   172.85099390
 Q    128  40  38     3.014631480850    14.40295910   111.16241050
 Q    129 128  40     1.615356646099    22.56076117   226.73562653
 Q     72  71  39     8.959952680607   102.48189278   170.98668067
 Q    131  72  71     2.797050034942    42.56462454    57.37394945
 Q    131  72  71     1.552108358132    53.23822473    90.72034020
 Q     87  86  79     7.440459193567   148.41808787   233.32468631
 Q    134  87  86     2.738082096953    57.82383974    25.14868646
 Q    134  87  86     1.528810633032    33.37625958     6.45242496
 Q     57  56  43     3.630143736947    89.76906207   222.04775499
 Q    137  57  56     2.644198913053   123.16894634   168.52806831
 Q    137  57  56     1.449803013280   135.71227409   204.00480789
 Q     44  32  18     6.575296584061   126.74573901   289.23963296
 Q    140  44  32     3.171419899925    19.48530932   145.78974660
 Q    140  44  32     1.695601462541    41.24414843   134.28309629
 Q     99  98  25     5.051969968554   121.88629316   174.24035079
 Q    143  99  98     2.929380286259    72.77348175   355.32222408
 Q    143  99  98     1.577100718357    90.71906742    10.81083738
 Q    105 104  75     7.963127447226   115.27212813   266.84346598
 Q    146 105 104     2.697017244259    78.02628478    31.70238134
 Q    146 105 104     1.511899010407    90.92625239    57.54954869
 Q    105 104  75     4.796629721784   147.07135035     1.75252957
 Q    149 105 104     2.809851829133    84.42585169    80.29173078
 Q    149 105 104     1.529394482827    59.77869427    79.03246524
 Q    122  96  95     8.980216391690   131.07710050   107.34806878
 Q    152 122  96     3.246261296549    87.75487927   321.26425070
 Q    153 152 122     1.726386611735    20.18281517    99.84735829
 Q    147 146 105     4.107318773959   117.26592839   114.31605722
 Q    155 147 146     2.818417406508   112.47464676   178.85632681
 Q    156 155 147     1.561741752089    26.29952946   209.73358131
 Q     94  92  84    10.990036980959   142.67332151    20.44332749
 Q    158  94  92     2.980799637885    24.30366217     4.47116995
 Q    159 158  94     1.606489519171    23.11476909   351.39619514
 Q     67  65  21     9.052044612503   150.17267077   127.70624064
 Q    161  67  65     2.811440016048    76.22661039    44.49725210
 Q    162 161  67     1.545999259902    26.47466679     3.89970094
 Q    146 105 104     4.392180493425    69.96819482   259.61197270
 Q    164 146 105     2.918510563112   108.74944593   187.53999480
 Q    164 146 105     1.593432495066    84.12806276   188.71525073
 Q     37  35  27     7.299359207216    97.76816373   243.53883214
 Q    167  37  35     2.999728193906    97.17848286   178.51021582
 Q    167  37  35     1.613476459027    76.66790494   186.11788024
 Q    142 140  44     4.036102894805    97.02857022   251.03798601
 Q    170 142 140     2.719499094980   147.00431825   276.12954417
 Q    171 170 142     1.527174666129    27.85994943   103.47596193
 Q    158  94  92     4.097656631661    93.09513955   330.81231648
 Q    173 158  94     2.842263698017   105.39487990   180.94982649
 Q    173 158  94     1.568700352480    92.95200240   157.96695977
 Q     67  65  21     4.393806293667    93.12267044   186.00331189
 Q    176  67  65     2.833707191463   113.45044843   337.50156622
 Q    176  67  65     1.510008249611   129.25781995   311.92482152
 Q     38   2   1     9.621081808265   103.32464729   216.11924734
 Q    179  38   2     2.793089381998   169.21674859   346.14335072
 Q    180 179  38     1.525888033087    25.89900100   271.70173816
 Q    112 111 110     5.825937098871    90.62037474   260.05095407
 Q    182 112 111     2.887573262183   131.02726638    18.64422561
 Q    183 182 112     1.592423674138    25.09424096    17.81546946
 Q    176  67  65     5.866252947298    85.54300440   114.37227816
 Q    185 176  67     2.887016693076    69.47520334   266.67752194
 Q    185 176  67     1.575174868254    54.84762333   242.63884493
 Q    117 116  60     4.184538139452   126.38311503   286.26452824
 Q    188 117 116     3.107723429970   136.95394653    30.59320784
 Q    189 188 117     1.670778681340    23.22201098   143.73565660
 Q    144 143  99     5.583525171877   127.05568527   111.85046690
 Q    191 144 143     2.937658139341   145.06093964    92.20154287
 Q    191 144 143     1.566308258186   156.06515790    49.91571138
 Q    147 146 105     6.324487362948   105.42073855   234.61395224
 Q    194 147 146     2.876669706956    91.81206171   187.36842497
 Q    194 147 146     1.583879119444    88.92759787   161.82985656
 Q     85  83   2     5.601181413935   163.04552157   326.96240415
 Q    197  85  83     2.735146024946    60.69809327   236.10135537
 Q    197  85  83     1.546345702318    49.35662706   204.32783561
 Q     48  47  22     4.600076297375   134.75983208   213.57939308
 Q    200  48  47     2.861297485555    62.38615566   107.78538189
 Q    201 200  48     1.581735768633    25.28899466    94.96116540
 Q     80  46  44     3.824209974122   138.89250038    80.86445346
 Q    203  80  46     2.962654269807   148.73421176    87.99722266
 Q    203  80  46     1.599025465913   171.78359523   115.46293650
 Q    150 149 105     8.023373039679    82.53775772    94.11438532
 Q    206 150 149     2.909564634102    72.81910649   248.80773985
 Q    207 206 150     1.564254980146    22.92832671   170.26863174
 Q    114 113 111     5.066052314291   128.14686614   156.19545747
 Q    209 114 113     2.979421593537    54.70904677    77.21867153
 Q    209 114 113     1.596119566949    34.44561541    98.35519717
 Q    179  38   2     6.132066671950    79.88031366   341.23079920
 Q    212 179  38     2.988457145659    81.43456956   134.23753039
 Q    212 179  38     1.614472124940    94.60756384   152.57517641
 Q    113 111 110     6.077225272093    97.91584265   320.42860694
 Q    215 113 111     2.897942931485    87.51300241    30.21782944
 Q    215 113 111     1.575288218729   111.54310559    38.72284158
 Q     56  43  41     3.283178229035   105.06364584    55.52809688
 Q    218  56  43     2.819240866196   141.03394129   343.30481088
 Q    219 218  56     1.564026671748    26.67822313   198.10105555
 Q    156 155 147     4.018768211950   142.12981188    45.15932001
 Q    221 156 155     2.920528791338    72.34679811   237.18057272
 Q    221 156 155     1.586132149202    67.04704057   212.62504096
 Q    111 110  63     6.282934440924    87.40481424   184.03760467
 Q    224 111 110     2.948457274265   147.12963285    90.07394310
 Q    224 111 110     1.593432495066   123.75408986   106.57137102
 Q    127 125  57     3.879465537627    90.67834311    74.54921594
 Q    227 127 125     2.844273252804   153.12575523    45.18882237
 Q    227 127 125     1.549690652735   176.74052739     4.04570082
 Q    114 113 111     4.956885289944   128.20491546    72.65144707
 Q    230 114 113     2.739842229907   109.30836113   287.64002838
 Q    231 230 114     1.502659080348    27.23262068     2.27293099
 Q    183 182 112     7.133484629057    87.23354494   270.27828440
 Q    233 183 182     2.810233075850    31.47527077   326.22169700
 Q    233 183 182     1.549805867088    40.90894296     6.51073375
 Q    206 150 149     5.530863930185    50.97098804   140.01803897
 Q    236 206 150     2.875179654778   120.53423949   101.32508835
 Q    236 206 150     1.553258323732   118.11872165   129.96895262
 Q     50  24  23     7.401505090865   135.03283337    76.20871554
 Q    239  50  24     2.907354558103   142.35420204   357.81401065
 Q    239  50  24     1.561627418346   120.74810556   343.98110999
 Q    101  83   2     3.462326910135    92.34503416   275.48677517
 Q    242 101  83     3.144279419565   166.25219768    98.43272138
 Q    243 242 101     1.673341554401    20.86909592   209.34549372
 Q     96  95  81     4.834339043167   140.31974056   341.11222967
 Q    245  96  95     3.073870608258    68.06437257   203.47960381
 Q    245  96  95     1.622415455181    59.35552399   180.99436095
 Q    189 188 117     5.936267181535   155.56695943   134.10755206
 Q    248 189 188     2.932730761297    71.61778631   293.49740419
 Q    249 248 189     1.595224379236    25.69785010    98.57272909
 Q    216 215 113     4.022454198586   113.95409855    10.86900260
 Q    251 216 215     2.768303666903    65.42538205   260.20223918
 Q    252 251 216     1.538009546159    28.07288731   280.73564188
 Q    222 221 156     6.837701857758    86.23603545   159.29748231
 Q    254 222 221     2.770431321334   153.40461089    32.05954844
 Q    254 222 221     1.527057744285   125.91898418    36.96146940
 Q    116  60  59     4.744078327914   138.63417921    21.41375587
 Q    257 116  60     2.747196475994    63.59185292   207.91841777
 Q    257 116  60     1.531611082272    44.48626373   183.16309549
 Q     71  39  38     4.495721621894   149.76469343   304.51021641
 Q    260  71  39     2.697083447414   159.40316735   227.31597553
 Q    261 260  71     1.523194288441    27.87776572   186.49779395
 Q    151 149 105     3.586996890854   118.24483138    68.43626577
 Q    263 151 149     2.911159756636   135.39248541   186.08997464
 Q    264 263 151     1.596007695944    26.14038898   175.10600810
 Q    109 107  47     4.448930669254    82.47172974   348.95787133
 Q    266 109 107     2.949002247632   175.93382771   218.23539303
 Q    266 109 107     1.592423674138   160.39709156    50.29341040
 Q    183 182 112     4.000242698031   118.97632888   163.52684167
 Q    269 183 182     2.960423514029    82.39983252   174.85130332
 Q    270 269 183     1.645906985138    26.04500227   309.47990431
 Q    120 119  36     4.968003389881   150.80183101   197.06315792
 Q    272 120 119     3.024152296032    51.11458596   275.72915586
 Q    272 120 119     1.641017980355    31.89832609   255.99682922
 Q    182 112 111     6.089171482855    67.70146953   193.93384621
 Q    275 182 112     2.976783557238    53.78487022    23.36122243
 Q    275 182 112     1.594776596945    49.49881075    51.01503542
 Q    246 245  96     4.920333029398   154.02326791   144.97863156
 Q    278 246 245     2.766368015577    52.76577357    47.05414296
 Q    278 246 245     1.561741752089    32.49141358    77.46037684
 Q    119  36  35     6.411966363043   123.51557021   222.17616720
 Q    281 119  36     2.807881229791    41.25532791   203.01926464
 Q    281 119  36     1.519085946655    64.32413371   189.41230395
 Q    200  48  47     7.146813325539   152.01087792   337.00608874
 Q    284 200  48     2.778989900825   101.11118206    40.48683592
 Q    284 200  48     1.559338983034   120.14083545    18.81977821
 Q    199 197  85     4.507462303941   123.32821923   260.94230315
 Q    287 199 197     2.904159256866   125.69082836   120.82526338
 Q    288 287 199     1.605600113141    25.98001842   168.30837910
 Q    141 140  44     6.017672575444   121.39633744   188.91792101
 Q    290 141 140     2.964100348853   100.98872250   189.99278655
 Q    291 290 141     1.583089801498    24.15108682   235.64173523
 Q    230 114 113     5.203614062384    78.52290718    25.16768063
 Q    293 230 114     2.981518364701    57.29218325   316.80775190
 Q    294 293 230     1.627140893750    24.02762485   147.39655603
 Q    272 120 119     4.192211660691   106.67923641   135.06209253
 Q    296 272 120     3.057270869218   143.99995672    57.95933742
 Q    296 272 120     1.626262782032   132.61442418    26.94813508
 Q    108 107  47     4.105536036254    90.15884833    90.30793944
 Q    299 108 107     2.678682628767   115.67742020   279.81109869
 Q    300 299 108     1.540329670492    29.78277117   221.90873036
 Q    110  63  62     5.460556508109    80.00439225   184.93627346
 Q    302 110  63     2.755762423338    51.52248861   104.17701480
 Q    302 110  63     1.505389571152    28.91747020    79.19251965
 Q    301 300 299     4.170133637512    88.68752235   105.08719478
 Q    305 301 300     2.917837510151   131.15603444    79.03298040
 Q    305 301 300     1.593208367841   151.33129961    52.07310976
 Q    258 257 116     5.701933515576   148.56326423   230.94834347
 Q    308 258 257     2.891713242879    66.27123005   304.85423850
 Q    309 308 258     1.560369194256    25.71421742   333.84675184
 Q    284 200  48     4.028309302411    71.44812449   141.05785687
 Q    311 284 200     2.881445089247    88.36572236    47.33382190
 Q    311 284 200     1.584893379185    71.16461290    65.47372192
 Q     80  46  44     3.834142095400    68.91323722    82.78114486
 Q    314  80  46     2.979661299205   157.31594679   197.02739841
 Q    315 314  80     1.598243628248    24.96079571   183.06535666
 Q    293 230 114     4.076468229390    76.02517366   185.17617954
 Q    317 293 230     2.816516196070    96.65672970   318.10359805
 Q    317 293 230     1.541025026635    76.67608923   302.52500919
 Q    154 153 152     7.492019393676   108.80465340   230.48716046
 Q    320 154 153     2.958975638080   125.76199434   149.44428697
 Q    320 154 153     1.600253296195   139.03422076   123.60064860
 Q    297 296 272     4.725184528866   106.63390127   308.78301397
 Q    323 297 296     3.028813054977   149.67403142    76.06984013
 Q    323 297 296     1.619992458783   155.48393471   124.46932631
 Q    153 152 122     4.917792153615    88.88233731   284.38986842
 Q    326 153 152     2.973662860744    66.49566689   206.71521188
 Q    327 326 153     1.622305397489    23.65546223   112.50633446
 Q    130 129 128     4.189825848983    91.94121704   218.80792054
 Q    329 130 129     2.935408387882   173.10210560   225.93397132
 Q    330 329 130     1.596119566949    23.59721693   220.58977310
 Q    229 227 228     4.124367873985    94.27120513   249.96531097
 Q    332 229 227     2.999371033800   139.21257883    46.39452056
 Q    332 229 227     1.625603886962   159.19031350    21.26144520
 Q    191 144 143     4.315242486681   117.15153760   198.83365351
 Q    335 191 144     3.065844063424   135.11942231     5.70812068
 Q    335 191 144     1.653699328997   116.16587983    20.93475667
 Q     55  53  21     5.125514194506    93.04684295   251.66336264
 Q    338  55  53     3.028813054977    94.59017830    27.54782303
 Q    339 338  55     1.624944724718    23.26907435   169.04334684
 Q    288 287 199     5.120076869174   140.54849714    87.17205153
 Q    341 288 287     2.828914341935    78.26979624   163.77947185
 Q    342 341 288     1.596902444547    27.73393887    47.59678814
 Q    324 323 297     4.785971608030    91.40174933    42.61217982
 Q    344 324 323     2.786625296077   153.79812184   350.47772757
 Q    345 344 324     1.527174666129    25.22131922   283.55422074
 Q    245  96  95     6.899389856151   132.57777137    86.77792457
 Q    347 245  96     3.026690054912    52.54839585   240.92453467
 Q    348 347 245     1.588943943909    20.80631515   205.31083952
 Q    128  40  38     4.924649509563   107.53638390   282.28871068
 Q    350 128  40     2.813915797744    76.46791007   120.47748558
 Q    350 128  40     1.541140888823    58.99715796   141.79857195
 Q    235 233 183     3.836376769695    91.04621161    31.77647008
 Q    353 235 233     2.750768862418   133.59945910   333.46507011
 Q    354 353 235     1.523663107869    27.79000247   140.80416571
 Q    354 353 235     4.225344811219   154.10235283    23.46947459
 Q    356 354 353     2.787073785557    80.79370421   238.50291366
 Q    357 356 354     1.511426541955    26.61644539    46.39148809
 Q    245  96  95     4.360806645449   113.63556854   329.45934100
 Q    359 245  96     2.876607636858    72.75140668   184.72136200
 Q    360 359 245     1.526473000727    25.54755234   309.80461282
 Q    178 176  67     4.163148591808   109.10606373   329.23045707
 Q    362 178 176     2.929745978825   169.76983050   172.15749798
 Q    362 178 176     1.581284166692   160.05575590    66.87749850
 Q    273 272 120     4.379804689143   178.05690165   165.85343980
 Q    365 273 274     2.998775672426    61.53627142   212.87649564
 Q    365 273 274     1.614693300655    59.54415826   185.29138026
 Q    136 134  87     4.419010520539    91.43267618     4.00190887
 Q    368 136 134     2.900221745682   120.25401908   249.39860717
 Q    369 368 136     1.583879119444    24.69463452   221.60455055
 Q    255 254 222     7.202683164727   106.30832591    82.79484497
 Q    371 255 254     3.032230317472    22.19530902   158.42112845
 Q    372 371 255     1.595224379236    22.67791469   260.56304253
 Q    241 239  50     3.819164100385   103.13750941   358.22989043
 Q    374 241 239     2.835533906524   126.92141596     5.57492886
 Q    374 241 239     1.558078910922   147.48942398   339.99574214
 Q    117 116  60     4.130986280822   146.32849016   178.10901127
 Q    377 117 116     2.851295541165   103.10396049    76.44876125
 Q    377 117 116     1.572111316178    77.52965477    77.85990847
 Q    219 218  56     3.856800950652   104.22490678   312.66521384
 Q    380 219 218     2.875490145989   143.08841856   100.22850775
 Q    380 219 218     1.575401561048   128.07606267    69.47299937
 Q    179  38   2     6.121021018670    95.64066848    69.82835813
 Q    383 179  38     3.131761427912   136.50108216   146.59633599
 Q    384 383 179     1.689905491299    22.17506827   120.72070936
 Q    179  38   2     3.917161152635    99.75752218   194.93675821
 Q    386 179  38     2.699333388606   120.82409958   285.34877250
 Q    386 179  38     1.528460216104   137.59545926   315.75160527
 Q    357 356 354     4.522766479886   106.38274420   220.97049349
 Q    389 357 356     2.845465754469    75.70218566   223.85065190
 Q    389 357 356     1.568017269342    56.43393939   202.25315742
 Q    259 257 116     7.837740232731   121.02715778   257.08271837
 Q    392 259 257     2.876421418529    79.87617168    90.42255102
 Q    392 259 257     1.587932271387    96.36543977   110.57957185
 Q    130 129 128     4.843969320419    89.37241798    79.04743866
 Q    395 130 129     2.942759298426    88.04320860   350.00466380
 Q    395 130 129     1.577666697460   108.55816893   337.34698715
 Q    377 117 116     4.716333948533   128.09011497   245.33611397
 Q    398 377 117     2.820570562464    56.91123188   131.75812229
 Q    399 398 377     1.579928586360    28.07057292   320.81784754
 Q    366 365 273     4.273205244473   118.35596347   103.06039634
 Q    401 366 365     3.041813448493    87.78783115   274.27839872
 Q    401 366 365     1.610818341144    67.11131157   266.04831046
 Q    145 143  99     4.357038076753    92.46623263    58.46130402
 Q    404 145 143     2.795900745953   149.98517150   164.51737246
 Q    404 145 143     1.524600314237   161.67250055   225.78947110
 Q     76  74  19     4.310481466490   140.23226058   194.40384020
 Q    407  76  74     2.914653701277    77.69956632   147.88025464
 Q    408 407  76     1.575174868254    24.67980818    68.81947709
 Q    196 194 147     3.344494949139    97.05138799   230.94044937
 Q    410 196 194     2.657132352204   109.81797412   307.74369118
 Q    410 196 194     1.518968402185   140.76605790   308.15537159
 Q    281 119  36     4.639229549410    88.81821839     7.59444850
 Q    413 281 119     2.630455336080    63.47709545   274.29873659
 Q    413 281 119     1.459132917271    51.72476367   244.06821974
 Q    111 110  63     3.864940402452   126.40203556   354.85122241
 Q    416 111 110     2.868091335336   102.23820928   199.92173545
 Q    416 111 110     1.566764176769    82.26249937   214.79704852
 Q     52  50  24     5.406796756580   105.30958727   192.88145435
 Q    419  52  50     2.894552189442    94.04444257   320.84580056
 Q    420 419  52     1.558880892841    24.38960640   206.80856844
 Q    413 281 119     4.334810975496   107.72734986   355.00764476
 Q    422 413 281     2.693572437962    85.34940785   100.08242689
 Q    423 422 413     1.503371860409    27.09609426    28.42127652
 Q    284 200  48     5.823730025765    72.67030579   255.27228082
 Q    425 284 200     2.847034074613   110.54739093   292.37774469
 Q    426 425 284     1.572679090878    26.63142338    83.32538382
 Q    393 392 259     4.782538074720   146.08651934   282.06438495
 Q    428 393 392     2.843017447519    66.17696945   105.20273663
 Q    428 393 392     1.549460198328    48.88995769   125.15687207
 Q    398 377 117     4.197915063120   155.85565879   178.17258103
 Q    431 398 377     2.705808045387   141.75244021   234.34023778
 Q    432 431 398     1.520965422717    27.19995923    52.22449119
 Q    112 111 110     3.982707107055   110.40605860   114.54099675
 Q    434 112 111     2.929014548036   127.65473055    35.07229691
 Q    434 112 111     1.601257184327   148.16534402    15.00235951
 Q    346 345 344     3.905017435352   120.41306873   128.04687530
 Q    437 346 345     2.871948556289   157.38754769   143.77774880
 Q    437 346 345     1.561970394466   149.99959543    86.72658347
 Q    322 320 154     3.414709502267   108.71588765   201.20526941
 Q    440 322 320     3.035231972846   162.95150905   105.65947272
 Q    441 440 322     1.594664631726    23.65555148   193.05139381
 Q    427 426 425     3.720889472555    82.33732615   168.48232759
 Q    443 427 426     2.936989474324   131.14704512   314.27880829
 Q    444 443 427     1.596566972583    25.33411889   160.87449345
 Q    378 377 117     3.893019300111   110.09573261   311.69706073
 Q    446 378 377     2.825314369109   151.67251723    79.75043955
 Q    446 378 377     1.536848170515   176.34654385    54.58066930
 Q     67  65  21     4.563131051464   152.46660293   223.54620805
 Q    449  67  65     2.873440283987    75.88844154   241.22632430
 Q    449  67  65     1.553832987381    50.04721350   236.88858029
 Q    244 243 242     4.397421542624   110.95717232   128.26010869
 Q    452 244 243     2.842703409515   148.97373518   305.45029426
 Q    453 452 244     1.557964308376    26.45819612    87.23066781
 Q    397 395 130     3.697059744762   108.97179516   274.82664172
 Q    455 397 395     3.136262274389   133.44578113    93.49763207
 Q    455 397 395     1.664032359479   151.04496606    73.03175147
 Q    255 254 222     4.353881441064   130.07378637   180.32510254
 Q    458 255 254     2.910791729022    82.70871896   188.50036780
 Q    458 255 254     1.584893379185    59.11125486   190.43956671
 Q    168 167  37     4.421313045957    76.62376975   283.95265861
 Q    461 168 167     2.721533690526   166.61602187   234.62904097
 Q    462 461 168     1.535337068821    27.91949808   274.44804866
 Q     97  95  81     4.430108154924   122.70119977   182.95438114
 Q    464  97  95     2.745766220023   116.46854081   221.04062002
 Q    464  97  95     1.514023293883   113.11658386   250.81573039
 Q    417 416 111     4.403751223147   140.16680347   246.96071915
 Q    467 417 416     3.144109054858    80.53040075   174.24421245
 Q    468 467 417     1.684932213673    21.26245873   311.40742627
 Q    135 134  87     4.160016517273    92.37538890   134.55595777
 Q    470 135 134     2.966388532297    93.21166389   175.86378964
 Q    471 470 135     1.605377684642    22.78286936     2.03457939
 Q    392 259 257     4.557218659822    60.47228841   273.94926422
 Q    473 392 259     2.998537494778    71.28661933     4.83987535
 Q    474 473 392     1.621754996999    22.76153407    52.67033751
 Q    234 233 183     5.001744894714   125.50527496   227.94333226
 Q    476 234 233     2.963618400905    80.35305014   212.43756788
 Q    476 234 233     1.582074385493    60.59391513   226.57557471
 Q    329 130 129     6.019482263526    73.92895895   243.42315237
 Q    479 329 130     2.894428814885    53.24680098     6.38991359
 Q    479 329 130     1.597461407932    75.89754042    20.39582956
 Q     74  19  17     3.791621410204   105.24098591   157.49720066
 Q    482  74  19     2.939420254359   145.36187322   291.73363920
 Q    482  74  19     1.614472124940   168.40439855   258.81307577
 Q    482  74  19     4.524858370750   104.97098317    95.10741338
 Q    485 482  74     3.175246041285   166.69934667   153.15490921
 Q    485 482  74     1.688002563023   165.29569833   252.41610469
 Q    470 135 134     4.303350805749    90.54518450   341.93126068
 Q    488 470 135     2.747521430334    90.21112193    97.59825151
 Q    488 470 135     1.532543428170    66.55455882   114.39099518
 Q    267 266 268     4.130683709379   175.49513482   122.80803426
 Q    491 267 268     2.806036513040    81.68121099   191.01064598
 Q    491 267 268     1.538705950789    67.60844471   167.13178108
 Q    445 444 443     4.421716874157   105.81911546   192.89400115
 Q    494 445 444     2.789763208330   122.69893145    16.13225674
 Q    494 445 444     1.546345702318   149.75105661     3.06572334
 Q    164 146 105     4.551573198294    76.57219983   315.73528179
 Q    497 164 146     3.084887477474    80.78579570   134.78940251
 Q    498 497 164     1.631524363152    21.94302048   315.87012632
 Q    109 107  47     4.090416872924   122.98943132   304.53178191
 Q    500 109 107     2.789443174923   129.51749991   107.78997968
 Q    501 500 109     1.525419897462    27.15542097   199.28779275
 Q     83   2   1     3.528124258976   169.73528484    64.09217469
 Q    503  83  84     3.028813054977   139.71470839   223.75296952
 Q    503  83  84     1.609043823017   156.16363338   189.69668506
 Q    465 464  97     4.212606048680   138.46532022   189.86344251
 Q    506 465 464     2.908152834849    72.85692767    57.01031103
 Q    506 465 464     1.591414213705    74.10338895    82.58399376
 Q    290 141 140     4.445397477059   107.69823258    69.80377129
 Q    509 290 141     2.724025637754   126.41960673    72.90224548
 Q    509 290 141     1.518027718768   134.22825905    38.47938509
 Q    464  97  95     5.203373863642    71.80604377    88.79618109
 Q    512 464  97     2.732598877410    70.96040628   112.84903324
 Q    513 512 464     1.528927420827    27.03531753    33.44309100
 Q    511 509 290     3.392097889117   129.40771589   238.30267110
 Q    515 511 509     2.906678921927   144.69775219   245.16300193
 Q    515 511 509     1.563113104689   163.31986029   202.00591549
 Q    340 339 338     3.912508994766   107.57930930   251.28320431
 Q    518 340 339     2.916490938260   136.65589381   213.09083169
 Q    519 518 340     1.571543336349    26.58299370   213.10535893
 Q     62  25  23     3.763687418612   108.50070040   290.88290268
 Q    521  62  25     2.990189325032   166.22213290   194.83498527
 Q    522 521  62     1.630101028537    24.08656640   160.09470420
 Q    481 479 329     3.898794004342   110.78488980   153.24030853
 Q    524 481 479     2.699664104157   148.81429196   267.15879080
 Q    525 524 481     1.527057744285    28.22129145   180.11779326
 Q    256 254 222     4.259310238524   119.41029364    18.18720652
 Q    527 256 254     2.936867882510   150.83199737     8.15317327
 Q    528 527 256     1.598690439447    24.45722234   201.24282191
 Q    180 179 181     4.333080627090   166.59046167   122.82683974
 Q    530 180 181     3.074219113081    67.14527838   114.39980126
 Q    531 530 180     1.645472995154    22.33126954    96.28988850
 Q    172 171 170     3.821080448198   115.69844735   130.29675756
 Q    533 172 171     2.841007004451   157.21064664   186.32654857
 Q    534 533 172     1.561284366883    26.48945429   135.08297713
 Q    286 284 200     3.885811826725   145.91608076   273.48210153
 Q    536 286 284     3.074161031687   111.02236889    89.63878061
 Q    536 286 284     1.604042465932   131.77891350   100.11426687
 Q    144 143  99     4.526515408983   159.53525409   238.14110792
 Q    539 144 143     2.914163575793    86.71605471   169.25508942
 Q    539 144 143     1.562541854038    64.93103385   159.21860758
 Q    290 141 140     5.448772250999    69.95531854   268.79879222
 Q    542 290 141     2.894552189442    68.93393606   306.87918172
 Q    543 542 290     1.541025026635    22.10202365   104.50245525
 Q    449  67  65     3.640556293474   162.27925768     5.34086239
 Q    545 449  67     2.937354219567   117.27992401    68.68490044
 Q    545 449  67     1.609931326572    92.56671635    67.76010929
 Q    427 426 425     4.130510801461   145.74925699   190.52455951
 Q    548 427 426     2.734623726565   159.92187126   295.38814545
 Q    549 548 427     1.520965422717    27.58655888   158.86854324
 Q    169 167  37     3.860132800818   111.71523898    51.31824643
 Q    551 169 167     2.972701987349   158.04519178   342.16663068
 Q    552 551 169     1.585794398803    25.34688260   155.82436524
 Q    517 515 511     3.687775252236   136.61879670   213.76920437
 Q    554 517 515     2.833140040410   142.21013275   230.83594724
 Q    555 554 517     1.567561715215    25.73356375   186.97841946
 Q    275 182 112     4.710045247913   161.49176259   279.94603890
 Q    557 275 182     3.005852824971    95.44938533   267.24200489
 Q    558 557 275     1.613033743568    22.18685144    39.52345072
 Q    412 410 196     3.661877736067   130.11036743   191.55235570
 Q    560 412 410     2.879213428846   154.45396856   102.87702302
 Q    560 412 410     1.570406760417   178.14653236   147.73034047
 Q    341 288 287     4.228132897838    98.27984374    78.96764646
 Q    563 341 288     2.875738514821    80.94443195   182.60203557
 Q    563 341 288     1.550496973417    73.91591932   206.12026750
 Q    254 222 221     4.142855529224    79.33239753   173.34418651
 Q    566 254 222     2.980799637885    84.46907432   123.89535529
 Q    567 566 254     1.583879119444    21.03216185   288.42900285
 Q    327 326 153     4.786270059739   137.35177843   332.08316613
 Q    569 327 326     2.932121868784    57.59560736   311.75209110
 Q    569 327 326     1.571429715748    42.00784350   336.97531816
 Q    531 530 180     3.760032684112   168.11447422   151.24638950
 Q    572 531 532     2.682079986960    51.23989523    88.97138942
 Q    572 531 532     1.506456676877    52.04333093   126.46781916
 Q    143  99  98     5.203373863642    65.08047460   181.43669766
 Q    575 143  99     3.014572251389    68.32410543   277.49623668
 Q    576 575 143     1.634148800821    23.23591897     1.78525212
 Q    247 245  96     4.035837451946    95.59292648   285.71759542
 Q    578 247 245     2.871202401806   135.42653899   246.16889165
 Q    578 247 245     1.581397079268   160.49968855   232.56367955
 Q    380 219 218     4.283721967622   100.62838267   303.65946107
 Q    581 380 219     2.926880164201    69.34785268    12.09362005
 Q    582 581 380     1.584329981713    24.73455347   153.08530278
 Q    488 470 135     5.267219656219   140.24455573   323.14805467
 Q    584 488 470     3.013328163781    62.09925017   291.35945967
 Q    585 584 488     1.643192667210    23.58839134    26.39513083

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final089.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    586
Number of basis functions                   ...   2852
Number of shells                            ...   1140
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2534
   # of shells in Aux-J                     ...    890
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.8 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    261828
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    310814
          la=0 lb=0:  69247 shell pairs
          la=1 lb=0:  75288 shell pairs
          la=1 lb=1:  20508 shell pairs
          la=2 lb=0:  39032 shell pairs
          la=2 lb=1:  22200 shell pairs
          la=2 lb=2:   5886 shell pairs
          la=3 lb=0:  15199 shell pairs
          la=3 lb=1:   8907 shell pairs
          la=3 lb=2:   4610 shell pairs
          la=3 lb=3:    951 shell pairs

Calculating one electron integrals          ... done (  1.4 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5551.296386369536 Eh

SHARK setup successfully completed in   8.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 366.6 MB


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

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


General Settings:
 Integral files         IntName         .... final089.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5551.2963863695 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                        ... 3.375e-06
Time for diagonalization                   ...    1.124 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.309 sec
Total time needed                          ...    2.473 sec

Time for model grid setup =    2.064 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.6 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    349.971283728
     EX              =   -303.514425426
     EC              =    -11.951089740
     EX+EC           =   -315.465515166
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.9 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                  ...   450722
Total number of batches                      ...     7206
Average number of points per batch           ...       62
Average number of grid points per atom       ...      769
Time for grid setup =    7.082 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                  ...    57259
Total number of batches                      ...     1111
Average number of points per batch           ...       51
Average number of grid points per atom       ...       98
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                  ...   124620
Total number of batches                      ...     2114
Average number of points per batch           ...       58
Average number of grid points per atom       ...      213
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                  ...   266177
Total number of batches                      ...     4334
Average number of points per batch           ...       61
Average number of grid points per atom       ...      454
UseSFitting                                  ... on

Time for X-Grid setup             =   13.443 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.208 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2754.6307410763   0.000000000000 1.18894347  0.00098978  0.3931401 0.7000
  1  -2756.2120552897  -1.581314213491 0.83724937  0.00069900  0.1512879 0.7000
                               ***Turning on DIIS***
  2  -2756.7149886886  -0.502933398813 0.34994570  0.00055384  0.0387863 0.0000
  3  -2757.6234414441  -0.908452755498 0.76032718  0.00059621  0.0915676 0.0000
  4  -2757.7939751771  -0.170533733002 0.17150713  0.00014400  0.0176700 0.0000
  5  -2757.7995269360  -0.005551758972 0.03789757  0.00003601  0.0050466 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  -2757.79987628  -0.0003493462  0.000154  0.000154  0.004297  0.000009
               *** Restarting incremental Fock matrix formation ***
  7  -2757.79996625  -0.0000899644  0.000105  0.000366  0.020043  0.000035
  8  -2757.79996979  -0.0000035426  0.000084  0.000071  0.008545  0.000010
  9  -2757.79997378  -0.0000039878  0.000021  0.000051  0.005246  0.000009
 10  -2757.79997405  -0.0000002688  0.000018  0.000018  0.000692  0.000001
 11  -2757.79997418  -0.0000001329  0.000008  0.000015  0.002262  0.000003
 12  -2757.79997419  -0.0000000086  0.000004  0.000005  0.001410  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.703042415 Eh
New exchange energy                            =    -61.702851618 Eh
Exchange energy change after final integration =      0.000190797 Eh
Total energy after final integration           =  -2757.799783370 Eh
Final COS-X integration done in                =   100.887 sec

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

Total Energy       :        -2757.79978337 Eh          -75043.54725 eV

Components:
Nuclear Repulsion  :         5551.29638637 Eh          151058.45434 eV
Electronic Energy  :        -8309.09616974 Eh         -226102.00158 eV
One Electron Energy:       -14965.40623664 Eh         -407229.40684 eV
Two Electron Energy:         6656.31006690 Eh          181127.40526 eV
Max COSX asymmetry :            0.00001669 Eh               0.00045 eV

Virial components:
Potential Energy   :        -5345.53019028 Eh         -145459.27148 eV
Kinetic Energy     :         2587.73040691 Eh           70415.72424 eV
Virial Ratio       :            2.06572144


DFT components:
N(Alpha)           :      175.000000892919 electrons
N(Beta)            :      175.000000892919 electrons
N(Total)           :      350.000001785838 electrons
E(X)               :     -245.759657801602 Eh       
E(C)               :      -14.183213037944 Eh       
E(XC)              :     -259.942870839546 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    2.0613e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.8850e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1099e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1612e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3742e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final089.orca.gbw) ****
             **** DENSITY final089.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final089.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final089.orca.gbw) ****
             **** DENSITY final089.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.187266      -522.1121 
   1   2.0000     -19.172384      -521.7071 
   2   2.0000     -19.171154      -521.6736 
   3   2.0000     -19.168670      -521.6060 
   4   2.0000     -19.158927      -521.3409 
   5   2.0000     -19.155833      -521.2567 
   6   2.0000     -19.155206      -521.2397 
   7   2.0000     -19.154334      -521.2159 
   8   2.0000     -19.154300      -521.2150 
   9   2.0000     -19.153270      -521.1870 
  10   2.0000     -19.153205      -521.1852 
  11   2.0000     -19.149746      -521.0911 
  12   2.0000     -19.147897      -521.0408 
  13   2.0000     -19.147860      -521.0398 
  14   2.0000     -19.145372      -520.9721 
  15   2.0000     -19.145058      -520.9635 
  16   2.0000     -19.144144      -520.9386 
  17   2.0000     -19.142150      -520.8844 
  18   2.0000     -19.142054      -520.8818 
  19   2.0000     -19.141155      -520.8573 
  20   2.0000     -19.135217      -520.6957 
  21   2.0000     -19.134974      -520.6891 
  22   2.0000     -19.134754      -520.6831 
  23   2.0000     -19.132836      -520.6309 
  24   2.0000     -19.132714      -520.6276 
  25   2.0000     -19.129966      -520.5528 
  26   2.0000     -19.126567      -520.4604 
  27   2.0000     -19.126120      -520.4482 
  28   2.0000     -19.125433      -520.4295 
  29   2.0000     -19.122027      -520.3368 
  30   2.0000     -19.118055      -520.2287 
  31   2.0000     -19.108486      -519.9683 
  32   2.0000     -10.234030      -278.4821 
  33   2.0000     -10.215230      -277.9705 
  34   2.0000     -10.176275      -276.9105 
  35   2.0000     -10.164058      -276.5781 
  36   2.0000      -1.071834       -29.1661 
  37   2.0000      -1.059148       -28.8209 
  38   2.0000      -1.058001       -28.7897 
  39   2.0000      -1.052133       -28.6300 
  40   2.0000      -1.047465       -28.5030 
  41   2.0000      -1.045169       -28.4405 
  42   2.0000      -1.042348       -28.3637 
  43   2.0000      -1.040591       -28.3159 
  44   2.0000      -1.040316       -28.3084 
  45   2.0000      -1.038561       -28.2607 
  46   2.0000      -1.037891       -28.2425 
  47   2.0000      -1.036568       -28.2064 
  48   2.0000      -1.034859       -28.1599 
  49   2.0000      -1.029268       -28.0078 
  50   2.0000      -1.028283       -27.9810 
  51   2.0000      -1.026215       -27.9247 
  52   2.0000      -1.023673       -27.8556 
  53   2.0000      -1.022490       -27.8234 
  54   2.0000      -1.021380       -27.7932 
  55   2.0000      -1.018679       -27.7197 
  56   2.0000      -1.017564       -27.6893 
  57   2.0000      -1.014553       -27.6074 
  58   2.0000      -1.010112       -27.4865 
  59   2.0000      -1.008140       -27.4329 
  60   2.0000      -1.008102       -27.4319 
  61   2.0000      -1.006988       -27.4015 
  62   2.0000      -1.004664       -27.3383 
  63   2.0000      -1.003358       -27.3027 
  64   2.0000      -1.000893       -27.2357 
  65   2.0000      -0.998147       -27.1610 
  66   2.0000      -0.995070       -27.0772 
  67   2.0000      -0.994213       -27.0539 
  68   2.0000      -0.807145       -21.9635 
  69   2.0000      -0.724706       -19.7202 
  70   2.0000      -0.651982       -17.7413 
  71   2.0000      -0.591499       -16.0955 
  72   2.0000      -0.588827       -16.0228 
  73   2.0000      -0.580546       -15.7975 
  74   2.0000      -0.572901       -15.5894 
  75   2.0000      -0.569978       -15.5099 
  76   2.0000      -0.569496       -15.4968 
  77   2.0000      -0.569130       -15.4868 
  78   2.0000      -0.568570       -15.4716 
  79   2.0000      -0.564046       -15.3485 
  80   2.0000      -0.562789       -15.3143 
  81   2.0000      -0.560081       -15.2406 
  82   2.0000      -0.554328       -15.0840 
  83   2.0000      -0.552675       -15.0390 
  84   2.0000      -0.552185       -15.0257 
  85   2.0000      -0.549823       -14.9614 
  86   2.0000      -0.548762       -14.9326 
  87   2.0000      -0.546957       -14.8835 
  88   2.0000      -0.545422       -14.8417 
  89   2.0000      -0.544849       -14.8261 
  90   2.0000      -0.543466       -14.7885 
  91   2.0000      -0.542928       -14.7738 
  92   2.0000      -0.540994       -14.7212 
  93   2.0000      -0.536475       -14.5982 
  94   2.0000      -0.535731       -14.5780 
  95   2.0000      -0.534487       -14.5441 
  96   2.0000      -0.530935       -14.4475 
  97   2.0000      -0.529381       -14.4052 
  98   2.0000      -0.527460       -14.3529 
  99   2.0000      -0.525149       -14.2900 
 100   2.0000      -0.523445       -14.2437 
 101   2.0000      -0.513374       -13.9696 
 102   2.0000      -0.506643       -13.7865 
 103   2.0000      -0.494454       -13.4548 
 104   2.0000      -0.480515       -13.0755 
 105   2.0000      -0.474338       -12.9074 
 106   2.0000      -0.460514       -12.5312 
 107   2.0000      -0.459653       -12.5078 
 108   2.0000      -0.451754       -12.2929 
 109   2.0000      -0.448315       -12.1993 
 110   2.0000      -0.445597       -12.1253 
 111   2.0000      -0.439401       -11.9567 
 112   2.0000      -0.436591       -11.8803 
 113   2.0000      -0.431190       -11.7333 
 114   2.0000      -0.428804       -11.6684 
 115   2.0000      -0.427960       -11.6454 
 116   2.0000      -0.426256       -11.5990 
 117   2.0000      -0.423943       -11.5361 
 118   2.0000      -0.421269       -11.4633 
 119   2.0000      -0.419241       -11.4081 
 120   2.0000      -0.416833       -11.3426 
 121   2.0000      -0.414961       -11.2916 
 122   2.0000      -0.413712       -11.2577 
 123   2.0000      -0.409169       -11.1340 
 124   2.0000      -0.407555       -11.0901 
 125   2.0000      -0.406625       -11.0648 
 126   2.0000      -0.405166       -11.0251 
 127   2.0000      -0.403574       -10.9818 
 128   2.0000      -0.399423       -10.8689 
 129   2.0000      -0.397812       -10.8250 
 130   2.0000      -0.395875       -10.7723 
 131   2.0000      -0.394284       -10.7290 
 132   2.0000      -0.391545       -10.6545 
 133   2.0000      -0.390710       -10.6318 
 134   2.0000      -0.389305       -10.5935 
 135   2.0000      -0.386652       -10.5213 
 136   2.0000      -0.384597       -10.4654 
 137   2.0000      -0.382709       -10.4141 
 138   2.0000      -0.373986       -10.1767 
 139   2.0000      -0.373041       -10.1509 
 140   2.0000      -0.369690       -10.0598 
 141   2.0000      -0.368937       -10.0393 
 142   2.0000      -0.366197        -9.9647 
 143   2.0000      -0.362787        -9.8719 
 144   2.0000      -0.359743        -9.7891 
 145   2.0000      -0.354124        -9.6362 
 146   2.0000      -0.352919        -9.6034 
 147   2.0000      -0.351388        -9.5617 
 148   2.0000      -0.349040        -9.4979 
 149   2.0000      -0.348130        -9.4731 
 150   2.0000      -0.347762        -9.4631 
 151   2.0000      -0.347378        -9.4526 
 152   2.0000      -0.347162        -9.4468 
 153   2.0000      -0.344322        -9.3695 
 154   2.0000      -0.342026        -9.3070 
 155   2.0000      -0.339369        -9.2347 
 156   2.0000      -0.337079        -9.1724 
 157   2.0000      -0.335158        -9.1201 
 158   2.0000      -0.333243        -9.0680 
 159   2.0000      -0.332438        -9.0461 
 160   2.0000      -0.330236        -8.9862 
 161   2.0000      -0.329809        -8.9746 
 162   2.0000      -0.328072        -8.9273 
 163   2.0000      -0.326326        -8.8798 
 164   2.0000      -0.323550        -8.8043 
 165   2.0000      -0.322765        -8.7829 
 166   2.0000      -0.321349        -8.7443 
 167   2.0000      -0.319225        -8.6866 
 168   2.0000      -0.318955        -8.6792 
 169   2.0000      -0.316394        -8.6095 
 170   2.0000      -0.310288        -8.4434 
 171   2.0000      -0.307927        -8.3791 
 172   2.0000      -0.305896        -8.3239 
 173   2.0000      -0.298901        -8.1335 
 174   2.0000      -0.283455        -7.7132 
 175   0.0000      -0.043130        -1.1736 
 176   0.0000      -0.032089        -0.8732 
 177   0.0000      -0.019591        -0.5331 
 178   0.0000      -0.013446        -0.3659 
 179   0.0000      -0.005473        -0.1489 
 180   0.0000      -0.000399        -0.0109 
 181   0.0000       0.002761         0.0751 
 182   0.0000       0.006574         0.1789 
 183   0.0000       0.015921         0.4332 
 184   0.0000       0.021190         0.5766 
 185   0.0000       0.023182         0.6308 
 186   0.0000       0.025316         0.6889 
 187   0.0000       0.029307         0.7975 
 188   0.0000       0.034011         0.9255 
 189   0.0000       0.038451         1.0463 
 190   0.0000       0.042105         1.1457 
 191   0.0000       0.042735         1.1629 
 192   0.0000       0.045858         1.2479 
 193   0.0000       0.048944         1.3318 
 194   0.0000       0.051279         1.3954 
 195   0.0000       0.052341         1.4243 
 196   0.0000       0.056616         1.5406 
 197   0.0000       0.060095         1.6353 
 198   0.0000       0.060259         1.6397 
 199   0.0000       0.061775         1.6810 
 200   0.0000       0.064551         1.7565 
 201   0.0000       0.067991         1.8501 
 202   0.0000       0.069862         1.9010 
 203   0.0000       0.072387         1.9698 
 204   0.0000       0.081315         2.2127 
 205   0.0000       0.081997         2.2313 
 206   0.0000       0.083914         2.2834 
 207   0.0000       0.084933         2.3111 
 208   0.0000       0.086700         2.3592 
 209   0.0000       0.089424         2.4333 
 210   0.0000       0.090301         2.4572 
 211   0.0000       0.090849         2.4721 
 212   0.0000       0.091760         2.4969 
 213   0.0000       0.096113         2.6154 
 214   0.0000       0.097105         2.6424 
 215   0.0000       0.098236         2.6731 
 216   0.0000       0.100086         2.7235 
 217   0.0000       0.103218         2.8087 
 218   0.0000       0.105336         2.8663 
 219   0.0000       0.107202         2.9171 
 220   0.0000       0.109296         2.9741 
 221   0.0000       0.109487         2.9793 
 222   0.0000       0.112517         3.0617 
 223   0.0000       0.114744         3.1223 
 224   0.0000       0.115242         3.1359 
 225   0.0000       0.117296         3.1918 
 226   0.0000       0.119574         3.2538 
 227   0.0000       0.120453         3.2777 
 228   0.0000       0.121219         3.2985 
 229   0.0000       0.122659         3.3377 
 230   0.0000       0.125263         3.4086 
 231   0.0000       0.125641         3.4189 
 232   0.0000       0.128574         3.4987 
 233   0.0000       0.129825         3.5327 
 234   0.0000       0.130041         3.5386 
 235   0.0000       0.132794         3.6135 
 236   0.0000       0.134479         3.6594 
 237   0.0000       0.135087         3.6759 
 238   0.0000       0.136000         3.7008 
 239   0.0000       0.138629         3.7723 
 240   0.0000       0.138818         3.7774 
 241   0.0000       0.140349         3.8191 
 242   0.0000       0.141466         3.8495 
 243   0.0000       0.143296         3.8993 
 244   0.0000       0.143410         3.9024 
 245   0.0000       0.144868         3.9421 
 246   0.0000       0.146067         3.9747 
 247   0.0000       0.148341         4.0366 
 248   0.0000       0.149988         4.0814 
 249   0.0000       0.150911         4.1065 
 250   0.0000       0.151930         4.1342 
 251   0.0000       0.152657         4.1540 
 252   0.0000       0.154536         4.2051 
 253   0.0000       0.156629         4.2621 
 254   0.0000       0.157060         4.2738 
 255   0.0000       0.158634         4.3167 
 256   0.0000       0.160118         4.3570 
 257   0.0000       0.161473         4.3939 
 258   0.0000       0.162053         4.4097 
 259   0.0000       0.163512         4.4494 
 260   0.0000       0.164517         4.4767 
 261   0.0000       0.165358         4.4996 
 262   0.0000       0.168314         4.5801 
 263   0.0000       0.168795         4.5932 
 264   0.0000       0.170940         4.6515 
 265   0.0000       0.172768         4.7013 
 266   0.0000       0.173625         4.7246 
 267   0.0000       0.174324         4.7436 
 268   0.0000       0.175726         4.7818 
 269   0.0000       0.177047         4.8177 
 270   0.0000       0.178946         4.8694 
 271   0.0000       0.180188         4.9032 
 272   0.0000       0.182941         4.9781 
 273   0.0000       0.183349         4.9892 
 274   0.0000       0.185324         5.0429 
 275   0.0000       0.185558         5.0493 
 276   0.0000       0.187776         5.1096 
 277   0.0000       0.188313         5.1242 
 278   0.0000       0.189009         5.1432 
 279   0.0000       0.191173         5.2021 
 280   0.0000       0.191979         5.2240 
 281   0.0000       0.194483         5.2922 
 282   0.0000       0.194653         5.2968 
 283   0.0000       0.196666         5.3515 
 284   0.0000       0.198551         5.4029 
 285   0.0000       0.198843         5.4108 
 286   0.0000       0.202173         5.5014 
 287   0.0000       0.202434         5.5085 
 288   0.0000       0.205003         5.5784 
 289   0.0000       0.206081         5.6078 
 290   0.0000       0.206422         5.6170 
 291   0.0000       0.208761         5.6807 
 292   0.0000       0.210583         5.7303 
 293   0.0000       0.210839         5.7372 
 294   0.0000       0.212475         5.7817 
 295   0.0000       0.214041         5.8243 
 296   0.0000       0.215964         5.8767 
 297   0.0000       0.217370         5.9149 
 298   0.0000       0.219168         5.9639 
 299   0.0000       0.220947         6.0123 
 300   0.0000       0.223259         6.0752 
 301   0.0000       0.224325         6.1042 
 302   0.0000       0.224601         6.1117 
 303   0.0000       0.227656         6.1948 
 304   0.0000       0.229815         6.2536 
 305   0.0000       0.231037         6.2868 
 306   0.0000       0.232903         6.3376 
 307   0.0000       0.234167         6.3720 
 308   0.0000       0.235658         6.4126 
 309   0.0000       0.236655         6.4397 
 310   0.0000       0.238090         6.4788 
 311   0.0000       0.240893         6.5550 
 312   0.0000       0.241112         6.5610 
 313   0.0000       0.242785         6.6065 
 314   0.0000       0.243940         6.6380 
 315   0.0000       0.245979         6.6934 
 316   0.0000       0.246526         6.7083 
 317   0.0000       0.248191         6.7536 
 318   0.0000       0.249836         6.7984 
 319   0.0000       0.253062         6.8862 
 320   0.0000       0.255208         6.9446 
 321   0.0000       0.256304         6.9744 
 322   0.0000       0.258019         7.0211 
 323   0.0000       0.260453         7.0873 
 324   0.0000       0.262586         7.1453 
 325   0.0000       0.263157         7.1609 
 326   0.0000       0.266031         7.2391 
 327   0.0000       0.267645         7.2830 
 328   0.0000       0.268845         7.3156 
 329   0.0000       0.269964         7.3461 
 330   0.0000       0.271611         7.3909 
 331   0.0000       0.273645         7.4463 
 332   0.0000       0.276509         7.5242 
 333   0.0000       0.277050         7.5389 
 334   0.0000       0.278694         7.5836 
 335   0.0000       0.279273         7.5994 
 336   0.0000       0.280087         7.6216 
 337   0.0000       0.282374         7.6838 
 338   0.0000       0.284291         7.7359 
 339   0.0000       0.287475         7.8226 
 340   0.0000       0.289441         7.8761 
 341   0.0000       0.291502         7.9322 
 342   0.0000       0.292592         7.9618 
 343   0.0000       0.294509         8.0140 
 344   0.0000       0.295133         8.0310 
 345   0.0000       0.299205         8.1418 
 346   0.0000       0.300742         8.1836 
 347   0.0000       0.301949         8.2164 
 348   0.0000       0.304685         8.2909 
 349   0.0000       0.305406         8.3105 
 350   0.0000       0.307762         8.3746 
 351   0.0000       0.310108         8.4385 
 352   0.0000       0.312676         8.5083 
 353   0.0000       0.313978         8.5438 
 354   0.0000       0.314446         8.5565 
 355   0.0000       0.318559         8.6684 
 356   0.0000       0.319242         8.6870 
 357   0.0000       0.321900         8.7593 
 358   0.0000       0.323451         8.8015 
 359   0.0000       0.325318         8.8524 
 360   0.0000       0.327532         8.9126 
 361   0.0000       0.330174         8.9845 
 362   0.0000       0.333518         9.0755 
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 1689   0.0000       3.954167       107.5983 
 1690   0.0000       3.956160       107.6526 
 1691   0.0000       3.960080       107.7592 
 1692   0.0000       3.961115       107.7874 
 1693   0.0000       3.962834       107.8342 
 1694   0.0000       3.964125       107.8693 
 1695   0.0000       3.966162       107.9247 
 1696   0.0000       3.968785       107.9961 
 1697   0.0000       3.971601       108.0728 
 1698   0.0000       3.974056       108.1396 
 1699   0.0000       3.976087       108.1948 
 1700   0.0000       3.977576       108.2353 
 1701   0.0000       3.978765       108.2677 
 1702   0.0000       3.982263       108.3629 
 1703   0.0000       3.984701       108.4292 
 1704   0.0000       3.986949       108.4904 
 1705   0.0000       3.989249       108.5530 
 1706   0.0000       3.992881       108.6518 
 1707   0.0000       3.993376       108.6653 
 1708   0.0000       3.994135       108.6859 
 1709   0.0000       3.999821       108.8407 
 1710   0.0000       4.002578       108.9157 
 1711   0.0000       4.003447       108.9393 
 1712   0.0000       4.009302       109.0987 
 1713   0.0000       4.010949       109.1435 
 1714   0.0000       4.014540       109.2412 
 1715   0.0000       4.014686       109.2452 
 1716   0.0000       4.016347       109.2904 
 1717   0.0000       4.018539       109.3500 
 1718   0.0000       4.019597       109.3788 
 1719   0.0000       4.020901       109.4143 
 1720   0.0000       4.025544       109.5406 
 1721   0.0000       4.027794       109.6019 
 1722   0.0000       4.028802       109.6293 
 1723   0.0000       4.032249       109.7231 
 1724   0.0000       4.034649       109.7884 
 1725   0.0000       4.035070       109.7998 
 1726   0.0000       4.037864       109.8759 
 1727   0.0000       4.038611       109.8962 
 1728   0.0000       4.041144       109.9651 
 1729   0.0000       4.043629       110.0328 
 1730   0.0000       4.044526       110.0571 
 1731   0.0000       4.045197       110.0754 
 1732   0.0000       4.046222       110.1033 
 1733   0.0000       4.050399       110.2170 
 1734   0.0000       4.052858       110.2839 
 1735   0.0000       4.053240       110.2943 
 1736   0.0000       4.054483       110.3281 
 1737   0.0000       4.057995       110.4236 
 1738   0.0000       4.059396       110.4618 
 1739   0.0000       4.060310       110.4867 
 1740   0.0000       4.063556       110.5750 
 1741   0.0000       4.064601       110.6034 
 1742   0.0000       4.066531       110.6559 
 1743   0.0000       4.068494       110.7093 
 1744   0.0000       4.071527       110.7919 
 1745   0.0000       4.072432       110.8165 
 1746   0.0000       4.075991       110.9133 
 1747   0.0000       4.077814       110.9630 
 1748   0.0000       4.078033       110.9689 
 1749   0.0000       4.079466       111.0079 
 1750   0.0000       4.083856       111.1274 
 1751   0.0000       4.086206       111.1913 
 1752   0.0000       4.088397       111.2509 
 1753   0.0000       4.090124       111.2979 
 1754   0.0000       4.092550       111.3639 
 1755   0.0000       4.094573       111.4190 
 1756   0.0000       4.095878       111.4545 
 1757   0.0000       4.098640       111.5297 
 1758   0.0000       4.099598       111.5557 
 1759   0.0000       4.100503       111.5804 
 1760   0.0000       4.104516       111.6895 
 1761   0.0000       4.107257       111.7641 
 1762   0.0000       4.109111       111.8146 
 1763   0.0000       4.110600       111.8551 
 1764   0.0000       4.113537       111.9350 
 1765   0.0000       4.115644       111.9924 
 1766   0.0000       4.117483       112.0424 
 1767   0.0000       4.119230       112.0899 
 1768   0.0000       4.122731       112.1852 
 1769   0.0000       4.123013       112.1929 
 1770   0.0000       4.126982       112.3009 
 1771   0.0000       4.128406       112.3396 
 1772   0.0000       4.129039       112.3569 
 1773   0.0000       4.130971       112.4094 
 1774   0.0000       4.134410       112.5030 
 1775   0.0000       4.138899       112.6252 
 1776   0.0000       4.141051       112.6837 
 1777   0.0000       4.142881       112.7335 
 1778   0.0000       4.147108       112.8486 
 1779   0.0000       4.148781       112.8941 
 1780   0.0000       4.152010       112.9819 
 1781   0.0000       4.153614       113.0256 
 1782   0.0000       4.157307       113.1261 
 1783   0.0000       4.158009       113.1452 
 1784   0.0000       4.159728       113.1920 
 1785   0.0000       4.162345       113.2632 
 1786   0.0000       4.167804       113.4117 
 1787   0.0000       4.168516       113.4311 
 1788   0.0000       4.170296       113.4795 
 1789   0.0000       4.171773       113.5197 
 1790   0.0000       4.175911       113.6323 
 1791   0.0000       4.177637       113.6793 
 1792   0.0000       4.182281       113.8056 
 1793   0.0000       4.183528       113.8396 
 1794   0.0000       4.184656       113.8703 
 1795   0.0000       4.188896       113.9856 
 1796   0.0000       4.191862       114.0664 
 1797   0.0000       4.194248       114.1313 
 1798   0.0000       4.195629       114.1689 
 1799   0.0000       4.198069       114.2353 
 1800   0.0000       4.203412       114.3807 
 1801   0.0000       4.204908       114.4214 
 1802   0.0000       4.208896       114.5299 
 1803   0.0000       4.210388       114.5705 
 1804   0.0000       4.213109       114.6445 
 1805   0.0000       4.215940       114.7216 
 1806   0.0000       4.217519       114.7645 
 1807   0.0000       4.221524       114.8735 
 1808   0.0000       4.222818       114.9087 
 1809   0.0000       4.227336       115.0317 
 1810   0.0000       4.227862       115.0460 
 1811   0.0000       4.231546       115.1462 
 1812   0.0000       4.233524       115.2000 
 1813   0.0000       4.234871       115.2367 
 1814   0.0000       4.237732       115.3146 
 1815   0.0000       4.239815       115.3712 
 1816   0.0000       4.240548       115.3912 
 1817   0.0000       4.243280       115.4655 
 1818   0.0000       4.248438       115.6059 
 1819   0.0000       4.250376       115.6586 
 1820   0.0000       4.252060       115.7044 
 1821   0.0000       4.255119       115.7877 
 1822   0.0000       4.257053       115.8403 
 1823   0.0000       4.262003       115.9750 
 1824   0.0000       4.263761       116.0228 
 1825   0.0000       4.267483       116.1241 
 1826   0.0000       4.271493       116.2332 
 1827   0.0000       4.274112       116.3045 
 1828   0.0000       4.275756       116.3492 
 1829   0.0000       4.279757       116.4581 
 1830   0.0000       4.282718       116.5387 
 1831   0.0000       4.284048       116.5749 
 1832   0.0000       4.286387       116.6385 
 1833   0.0000       4.289791       116.7311 
 1834   0.0000       4.290984       116.7636 
 1835   0.0000       4.295438       116.8848 
 1836   0.0000       4.297408       116.9384 
 1837   0.0000       4.299056       116.9833 
 1838   0.0000       4.303160       117.0949 
 1839   0.0000       4.306084       117.1745 
 1840   0.0000       4.307536       117.2140 
 1841   0.0000       4.310869       117.3047 
 1842   0.0000       4.315428       117.4288 
 1843   0.0000       4.316008       117.4445 
 1844   0.0000       4.317778       117.4927 
 1845   0.0000       4.318528       117.5131 
 1846   0.0000       4.326357       117.7262 
 1847   0.0000       4.329848       117.8211 
 1848   0.0000       4.332528       117.8941 
 1849   0.0000       4.335856       117.9847 
 1850   0.0000       4.341676       118.1430 
 1851   0.0000       4.344193       118.2115 
 1852   0.0000       4.349271       118.3497 
 1853   0.0000       4.350742       118.3897 
 1854   0.0000       4.353811       118.4732 
 1855   0.0000       4.355632       118.5228 
 1856   0.0000       4.359884       118.6385 
 1857   0.0000       4.360402       118.6526 
 1858   0.0000       4.369801       118.9083 
 1859   0.0000       4.373673       119.0137 
 1860   0.0000       4.377614       119.1209 
 1861   0.0000       4.379194       119.1639 
 1862   0.0000       4.382482       119.2534 
 1863   0.0000       4.385939       119.3475 
 1864   0.0000       4.390387       119.4685 
 1865   0.0000       4.398546       119.6905 
 1866   0.0000       4.404522       119.8531 
 1867   0.0000       4.405242       119.8727 
 1868   0.0000       4.408550       119.9627 
 1869   0.0000       4.410290       120.0101 
 1870   0.0000       4.411921       120.0545 
 1871   0.0000       4.417891       120.2169 
 1872   0.0000       4.419916       120.2720 
 1873   0.0000       4.426507       120.4514 
 1874   0.0000       4.427832       120.4874 
 1875   0.0000       4.430582       120.5623 
 1876   0.0000       4.436175       120.7145 
 1877   0.0000       4.445165       120.9591 
 1878   0.0000       4.447932       121.0344 
 1879   0.0000       4.453473       121.1852 
 1880   0.0000       4.460128       121.3663 
 1881   0.0000       4.470089       121.6373 
 1882   0.0000       4.473996       121.7436 
 1883   0.0000       4.476228       121.8044 
 1884   0.0000       4.479493       121.8932 
 1885   0.0000       4.484765       122.0367 
 1886   0.0000       4.488608       122.1412 
 1887   0.0000       4.491301       122.2145 
 1888   0.0000       4.494589       122.3040 
 1889   0.0000       4.504926       122.5853 
 1890   0.0000       4.507372       122.6518 
 1891   0.0000       4.514726       122.8519 
 1892   0.0000       4.518633       122.9583 
 1893   0.0000       4.524072       123.1063 
 1894   0.0000       4.524546       123.1192 
 1895   0.0000       4.528060       123.2148 
 1896   0.0000       4.534367       123.3864 
 1897   0.0000       4.545485       123.6889 
 1898   0.0000       4.545782       123.6970 
 1899   0.0000       4.549519       123.7987 
 1900   0.0000       4.561321       124.1198 
 1901   0.0000       4.568768       124.3225 
 1902   0.0000       4.571713       124.4026 
 1903   0.0000       4.574353       124.4745 
 1904   0.0000       4.579575       124.6166 
 1905   0.0000       4.593801       125.0037 
 1906   0.0000       4.595756       125.0569 
 1907   0.0000       4.603808       125.2760 
 1908   0.0000       4.608877       125.4139 
 1909   0.0000       4.616147       125.6117 
 1910   0.0000       4.628381       125.9446 
 1911   0.0000       4.635267       126.1320 
 1912   0.0000       4.642361       126.3251 
 1913   0.0000       4.651185       126.5652 
 1914   0.0000       4.657368       126.7334 
 1915   0.0000       4.661993       126.8593 
 1916   0.0000       4.664834       126.9366 
 1917   0.0000       4.670257       127.0842 
 1918   0.0000       4.670804       127.0990 
 1919   0.0000       4.678746       127.3152 
 1920   0.0000       4.680842       127.3722 
 1921   0.0000       4.682762       127.4244 
 1922   0.0000       4.688603       127.5834 
 1923   0.0000       4.693778       127.7242 
 1924   0.0000       4.697107       127.8148 
 1925   0.0000       4.701186       127.9258 
 1926   0.0000       4.701475       127.9336 
 1927   0.0000       4.705027       128.0303 
 1928   0.0000       4.707832       128.1066 
 1929   0.0000       4.709869       128.1621 
 1930   0.0000       4.712559       128.2352 
 1931   0.0000       4.714049       128.2758 
 1932   0.0000       4.720971       128.4641 
 1933   0.0000       4.723145       128.5233 
 1934   0.0000       4.726571       128.6165 
 1935   0.0000       4.728137       128.6591 
 1936   0.0000       4.732703       128.7834 
 1937   0.0000       4.735843       128.8688 
 1938   0.0000       4.739049       128.9561 
 1939   0.0000       4.741867       129.0327 
 1940   0.0000       4.746230       129.1515 
 1941   0.0000       4.747380       129.1828 
 1942   0.0000       4.750878       129.2780 
 1943   0.0000       4.754429       129.3746 
 1944   0.0000       4.757729       129.4644 
 1945   0.0000       4.762710       129.5999 
 1946   0.0000       4.765439       129.6742 
 1947   0.0000       4.769277       129.7786 
 1948   0.0000       4.770158       129.8026 
 1949   0.0000       4.773884       129.9040 
 1950   0.0000       4.774543       129.9219 
 1951   0.0000       4.777501       130.0024 
 1952   0.0000       4.779703       130.0623 
 1953   0.0000       4.782779       130.1460 
 1954   0.0000       4.786507       130.2475 
 1955   0.0000       4.787244       130.2675 
 1956   0.0000       4.790065       130.3443 
 1957   0.0000       4.791316       130.3783 
 1958   0.0000       4.794567       130.4668 
 1959   0.0000       4.798384       130.5707 
 1960   0.0000       4.798849       130.5833 
 1961   0.0000       4.800360       130.6244 
 1962   0.0000       4.805383       130.7611 
 1963   0.0000       4.807110       130.8081 
 1964   0.0000       4.809485       130.8727 
 1965   0.0000       4.813474       130.9813 
 1966   0.0000       4.815684       131.0414 
 1967   0.0000       4.817927       131.1024 
 1968   0.0000       4.820151       131.1630 
 1969   0.0000       4.826010       131.3224 
 1970   0.0000       4.831268       131.4655 
 1971   0.0000       4.832865       131.5089 
 1972   0.0000       4.834293       131.5478 
 1973   0.0000       4.837222       131.6275 
 1974   0.0000       4.839833       131.6986 
 1975   0.0000       4.841331       131.7393 
 1976   0.0000       4.843389       131.7953 
 1977   0.0000       4.844875       131.8357 
 1978   0.0000       4.846086       131.8687 
 1979   0.0000       4.847902       131.9181 
 1980   0.0000       4.851892       132.0267 
 1981   0.0000       4.854117       132.0872 
 1982   0.0000       4.857169       132.1703 
 1983   0.0000       4.858874       132.2167 
 1984   0.0000       4.861396       132.2853 
 1985   0.0000       4.865473       132.3962 
 1986   0.0000       4.866510       132.4245 
 1987   0.0000       4.868979       132.4917 
 1988   0.0000       4.873112       132.6041 
 1989   0.0000       4.874855       132.6515 
 1990   0.0000       4.876628       132.6998 
 1991   0.0000       4.882081       132.8482 
 1992   0.0000       4.883228       132.8794 
 1993   0.0000       4.885899       132.9521 
 1994   0.0000       4.887146       132.9860 
 1995   0.0000       4.892471       133.1309 
 1996   0.0000       4.893542       133.1600 
 1997   0.0000       4.894770       133.1935 
 1998   0.0000       4.900298       133.3439 
 1999   0.0000       4.903413       133.4286 
 2000   0.0000       4.906673       133.5173 
 2001   0.0000       4.913003       133.6896 
 2002   0.0000       4.914607       133.7333 
 2003   0.0000       4.916255       133.7781 
 2004   0.0000       4.919808       133.8748 
 2005   0.0000       4.923822       133.9840 
 2006   0.0000       4.926265       134.0505 
 2007   0.0000       4.931155       134.1836 
 2008   0.0000       4.932589       134.2226 
 2009   0.0000       4.934905       134.2856 
 2010   0.0000       4.937484       134.3558 
 2011   0.0000       4.938868       134.3934 
 2012   0.0000       4.942940       134.5042 
 2013   0.0000       4.945710       134.5796 
 2014   0.0000       4.949020       134.6697 
 2015   0.0000       4.949925       134.6943 
 2016   0.0000       4.951331       134.7326 
 2017   0.0000       4.955247       134.8391 
 2018   0.0000       4.958680       134.9326 
 2019   0.0000       4.962830       135.0455 
 2020   0.0000       4.967088       135.1613 
 2021   0.0000       4.969227       135.2195 
 2022   0.0000       4.973828       135.3447 
 2023   0.0000       4.975989       135.4036 
 2024   0.0000       4.979951       135.5114 
 2025   0.0000       4.990320       135.7935 
 2026   0.0000       4.992914       135.8641 
 2027   0.0000       4.996295       135.9561 
 2028   0.0000       5.000992       136.0839 
 2029   0.0000       5.008791       136.2961 
 2030   0.0000       5.016976       136.5189 
 2031   0.0000       5.017141       136.5234 
 2032   0.0000       5.020306       136.6095 
 2033   0.0000       5.027828       136.8141 
 2034   0.0000       5.028447       136.8310 
 2035   0.0000       5.030701       136.8923 
 2036   0.0000       5.036710       137.0558 
 2037   0.0000       5.040339       137.1546 
 2038   0.0000       5.046467       137.3213 
 2039   0.0000       5.051809       137.4667 
 2040   0.0000       5.056811       137.6028 
 2041   0.0000       5.059438       137.6743 
 2042   0.0000       5.064480       137.8115 
 2043   0.0000       5.067458       137.8926 
 2044   0.0000       5.067985       137.9069 
 2045   0.0000       5.070939       137.9873 
 2046   0.0000       5.075506       138.1115 
 2047   0.0000       5.076096       138.1276 
 2048   0.0000       5.079100       138.2093 
 2049   0.0000       5.083906       138.3401 
 2050   0.0000       5.084989       138.3696 
 2051   0.0000       5.086787       138.4185 
 2052   0.0000       5.094273       138.6222 
 2053   0.0000       5.097827       138.7189 
 2054   0.0000       5.099916       138.7758 
 2055   0.0000       5.101987       138.8321 
 2056   0.0000       5.104389       138.8975 
 2057   0.0000       5.111231       139.0837 
 2058   0.0000       5.119144       139.2990 
 2059   0.0000       5.123325       139.4128 
 2060   0.0000       5.129293       139.5752 
 2061   0.0000       5.132969       139.6752 
 2062   0.0000       5.134858       139.7266 
 2063   0.0000       5.139145       139.8433 
 2064   0.0000       5.144198       139.9807 
 2065   0.0000       5.150797       140.1603 
 2066   0.0000       5.157245       140.3358 
 2067   0.0000       5.158705       140.3755 
 2068   0.0000       5.160279       140.4183 
 2069   0.0000       5.164857       140.5429 
 2070   0.0000       5.171514       140.7241 
 2071   0.0000       5.180188       140.9601 
 2072   0.0000       5.180608       140.9715 
 2073   0.0000       5.185315       141.0996 
 2074   0.0000       5.191717       141.2738 
 2075   0.0000       5.196333       141.3994 
 2076   0.0000       5.198009       141.4450 
 2077   0.0000       5.207136       141.6934 
 2078   0.0000       5.214679       141.8986 
 2079   0.0000       5.225980       142.2062 
 2080   0.0000       5.228869       142.2847 
 2081   0.0000       5.238542       142.5480 
 2082   0.0000       5.242942       142.6677 
 2083   0.0000       5.245764       142.7445 
 2084   0.0000       5.249820       142.8549 
 2085   0.0000       5.252535       142.9287 
 2086   0.0000       5.259691       143.1235 
 2087   0.0000       5.264074       143.2427 
 2088   0.0000       5.267305       143.3307 
 2089   0.0000       5.269340       143.3860 
 2090   0.0000       5.272307       143.4668 
 2091   0.0000       5.277120       143.5977 
 2092   0.0000       5.285209       143.8178 
 2093   0.0000       5.295279       144.0919 
 2094   0.0000       5.303511       144.3159 
 2095   0.0000       5.305963       144.3826 
 2096   0.0000       5.311005       144.5198 
 2097   0.0000       5.315063       144.6302 
 2098   0.0000       5.318920       144.7352 
 2099   0.0000       5.322883       144.8430 
 2100   0.0000       5.325793       144.9222 
 2101   0.0000       5.331598       145.0802 
 2102   0.0000       5.332754       145.1116 
 2103   0.0000       5.336663       145.2180 
 2104   0.0000       5.338537       145.2690 
 2105   0.0000       5.342653       145.3810 
 2106   0.0000       5.347989       145.5262 
 2107   0.0000       5.360553       145.8681 
 2108   0.0000       5.366973       146.0428 
 2109   0.0000       5.376612       146.3051 
 2110   0.0000       5.383504       146.4926 
 2111   0.0000       5.384911       146.5309 
 2112   0.0000       5.388881       146.6389 
 2113   0.0000       5.394012       146.7785 
 2114   0.0000       5.414310       147.3309 
 2115   0.0000       5.421994       147.5400 
 2116   0.0000       5.426996       147.6761 
 2117   0.0000       5.438254       147.9824 
 2118   0.0000       5.446816       148.2154 
 2119   0.0000       5.462533       148.6431 
 2120   0.0000       5.473624       148.9449 
 2121   0.0000       5.477890       149.0610 
 2122   0.0000       5.486966       149.3079 
 2123   0.0000       5.500832       149.6853 
 2124   0.0000       5.502028       149.7178 
 2125   0.0000       5.511072       149.9639 
 2126   0.0000       5.529623       150.4687 
 2127   0.0000       5.533510       150.5745 
 2128   0.0000       5.546110       150.9173 
 2129   0.0000       5.563452       151.3892 
 2130   0.0000       5.564485       151.4173 
 2131   0.0000       5.589955       152.1104 
 2132   0.0000       5.612108       152.7132 
 2133   0.0000       5.617478       152.8593 
 2134   0.0000       5.626547       153.1061 
 2135   0.0000       5.641410       153.5106 
 2136   0.0000       5.655969       153.9067 
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 2143   0.0000       5.711529       155.4186 
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 2146   0.0000       5.736568       156.1000 
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 2148   0.0000       5.747943       156.4095 
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 2246   0.0000       6.309916       171.7016 
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 2257   0.0000       6.377455       173.5394 
 2258   0.0000       6.390238       173.8872 
 2259   0.0000       6.394362       173.9994 
 2260   0.0000       6.403645       174.2520 
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 2264   0.0000       6.431997       175.0235 
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 2267   0.0000       6.450983       175.5402 
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 2271   0.0000       6.485535       176.4804 
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 2276   0.0000       6.517091       177.3391 
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 2283   0.0000       6.551716       178.2813 
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 2286   0.0000       6.566298       178.6781 
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 2292   0.0000       6.581062       179.0798 
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 2570   0.0000       8.075655       219.7497 
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 2572   0.0000       8.099706       220.4042 
 2573   0.0000       8.116211       220.8533 
 2574   0.0000       8.144241       221.6161 
 2575   0.0000       8.145642       221.6542 
 2576   0.0000       8.154571       221.8972 
 2577   0.0000       8.157305       221.9715 
 2578   0.0000       8.160889       222.0691 
 2579   0.0000       8.169849       222.3129 
 2580   0.0000       8.189486       222.8472 
 2581   0.0000       8.199084       223.1084 
 2582   0.0000       8.202093       223.1903 
 2583   0.0000       8.207488       223.3371 
 2584   0.0000       8.218718       223.6427 
 2585   0.0000       8.224235       223.7928 
 2586   0.0000       8.232254       224.0110 
 2587   0.0000       8.246622       224.4020 
 2588   0.0000       8.258469       224.7244 
 2589   0.0000       8.280932       225.3356 
 2590   0.0000       8.289105       225.5580 
 2591   0.0000       8.295113       225.7215 
 2592   0.0000       8.296205       225.7512 
 2593   0.0000       8.298281       225.8077 
 2594   0.0000       8.342433       227.0092 
 2595   0.0000       8.354562       227.3392 
 2596   0.0000       8.372608       227.8303 
 2597   0.0000       8.396377       228.4770 
 2598   0.0000       8.421278       229.1546 
 2599   0.0000       8.516472       231.7450 
 2600   0.0000      12.547589       341.4373 
 2601   0.0000      13.149730       357.8223 
 2602   0.0000      13.311082       362.2129 
 2603   0.0000      13.440903       365.7456 
 2604   0.0000      13.502796       367.4298 
 2605   0.0000      13.538179       368.3926 
 2606   0.0000      13.577815       369.4711 
 2607   0.0000      13.614706       370.4750 
 2608   0.0000      13.705586       372.9480 
 2609   0.0000      13.721462       373.3800 
 2610   0.0000      13.729806       373.6070 
 2611   0.0000      13.813034       375.8718 
 2612   0.0000      13.835719       376.4891 
 2613   0.0000      13.881751       377.7416 
 2614   0.0000      13.948004       379.5445 
 2615   0.0000      14.011571       381.2742 
 2616   0.0000      14.062286       382.6543 
 2617   0.0000      14.114952       384.0874 
 2618   0.0000      14.138516       384.7286 
 2619   0.0000      14.294597       388.9758 
 2620   0.0000      14.472598       393.8194 
 2621   0.0000      14.509846       394.8330 
 2622   0.0000      14.522701       395.1828 
 2623   0.0000      14.568748       396.4358 
 2624   0.0000      14.589583       397.0027 
 2625   0.0000      14.662254       398.9802 
 2626   0.0000      14.710733       400.2994 
 2627   0.0000      14.729831       400.8191 
 2628   0.0000      14.968236       407.3064 
 2629   0.0000      15.211060       413.9140 
 2630   0.0000      15.394353       418.9016 
 2631   0.0000      15.760573       428.8670 
 2632   0.0000      16.047399       436.6719 
 2633   0.0000      16.269307       442.7103 
 2634   0.0000      16.463615       447.9977 
 2635   0.0000      17.164736       467.0762 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.094349
   1 H :    0.213332
   2 H :    0.248671
   3 C :   -0.376058
   4 H :    0.169864
   5 H :    0.148077
   6 C :   -0.404133
   7 H :    0.219597
   8 H :    0.182192
   9 C :   -0.254190
  10 H :    0.218110
  11 H :    0.166960
  12 O :   -0.488358
  13 H :    0.233653
  14 O :   -0.591784
  15 H :    0.286857
  16 O :   -0.561577
  17 H :    0.322696
  18 H :    0.259868
  19 O :   -0.605349
  20 H :    0.314637
  21 H :    0.279231
  22 O :   -0.500745
  23 H :    0.264488
  24 H :    0.217082
  25 O :   -0.478193
  26 H :    0.252635
  27 H :    0.238442
  28 O :   -0.502806
  29 H :    0.244690
  30 H :    0.297846
  31 O :   -0.604252
  32 H :    0.280420
  33 H :    0.313364
  34 O :   -0.546168
  35 H :    0.267509
  36 H :    0.277099
  37 O :   -0.550504
  38 H :    0.239847
  39 H :    0.320000
  40 O :   -0.536016
  41 H :    0.257553
  42 H :    0.266214
  43 O :   -0.454773
  44 H :    0.213554
  45 H :    0.241549
  46 O :   -0.579214
  47 H :    0.267999
  48 H :    0.331891
  49 O :   -0.549154
  50 H :    0.251322
  51 H :    0.287609
  52 O :   -0.568684
  53 H :    0.320878
  54 H :    0.263916
  55 O :   -0.600820
  56 H :    0.302343
  57 H :    0.285890
  58 O :   -0.600898
  59 H :    0.315450
  60 H :    0.298413
  61 O :   -0.574418
  62 H :    0.336968
  63 H :    0.243098
  64 O :   -0.575249
  65 H :    0.247619
  66 H :    0.341856
  67 O :   -0.499377
  68 H :    0.298072
  69 H :    0.230114
  70 O :   -0.511044
  71 H :    0.241279
  72 H :    0.254263
  73 O :   -0.665436
  74 H :    0.341779
  75 H :    0.316446
  76 O :   -0.696315
  77 H :    0.339648
  78 H :    0.310004
  79 O :   -0.667499
  80 H :    0.302338
  81 H :    0.330113
  82 O :   -0.533624
  83 H :    0.257901
  84 H :    0.280336
  85 O :   -0.474711
  86 H :    0.275189
  87 H :    0.224296
  88 O :   -0.527369
  89 H :    0.265117
  90 H :    0.258899
  91 O :   -0.486313
  92 H :    0.282385
  93 H :    0.237733
  94 O :   -0.437574
  95 H :    0.253943
  96 H :    0.217106
  97 O :   -0.550350
  98 H :    0.289766
  99 H :    0.286815
 100 O :   -0.679204
 101 H :    0.323000
 102 H :    0.316926
 103 O :   -0.612957
 104 H :    0.282505
 105 H :    0.372203
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.563741
   1 H :    0.121620
   2 H :    0.151272
   3 C :   -0.380257
   4 H :    0.161249
   5 H :    0.144471
   6 C :   -0.379205
   7 H :    0.187834
   8 H :    0.166476
   9 C :   -0.537465
  10 H :    0.145326
  11 H :    0.152504
  12 O :    0.333404
  13 H :   -0.082263
  14 O :    0.267693
  15 H :   -0.104662
  16 O :    0.288815
  17 H :   -0.149790
  18 H :   -0.062705
  19 O :    0.239270
  20 H :   -0.081445
  21 H :   -0.154285
  22 O :    0.347999
  23 H :   -0.120832
  24 H :   -0.240250
  25 O :    0.283921
  26 H :   -0.108686
  27 H :   -0.121428
  28 O :    0.307320
  29 H :   -0.126720
  30 H :   -0.068148
  31 O :    0.253323
  32 H :   -0.084116
  33 H :   -0.140284
  34 O :    0.218266
  35 H :   -0.126864
  36 H :   -0.102314
  37 O :    0.196162
  38 H :   -0.088990
  39 H :   -0.104522
  40 O :    0.286238
  41 H :   -0.092662
  42 H :   -0.186933
  43 O :    0.237777
  44 H :   -0.184139
  45 H :   -0.093249
  46 O :    0.100680
  47 H :   -0.093144
  48 H :   -0.001582
  49 O :    0.244187
  50 H :   -0.137193
  51 H :   -0.140455
  52 O :    0.190956
  53 H :   -0.077712
  54 H :   -0.077171
  55 O :    0.206296
  56 H :   -0.133194
  57 H :   -0.105312
  58 O :    0.254479
  59 H :   -0.094318
  60 H :   -0.121862
  61 O :    0.220678
  62 H :   -0.071308
  63 H :   -0.159518
  64 O :    0.242614
  65 H :   -0.163549
  66 H :   -0.055258
  67 O :    0.321823
  68 H :   -0.124264
  69 H :   -0.128531
  70 O :    0.187670
  71 H :   -0.071559
  72 H :   -0.152770
  73 O :    0.185506
  74 H :   -0.173678
  75 H :   -0.046294
  76 O :    0.118271
  77 H :   -0.190792
  78 H :   -0.093762
  79 O :    0.131407
  80 H :   -0.128355
  81 H :   -0.162966
  82 O :    0.263385
  83 H :   -0.177223
  84 H :   -0.071634
  85 O :    0.327404
  86 H :   -0.149715
  87 H :   -0.143036
  88 O :    0.281522
  89 H :   -0.171886
  90 H :   -0.115895
  91 O :    0.355118
  92 H :   -0.120161
  93 H :   -0.138891
  94 O :    0.323155
  95 H :   -0.099890
  96 H :   -0.099350
  97 O :    0.238812
  98 H :   -0.030163
  99 H :   -0.141259
 100 O :    0.179789
 101 H :   -0.172133
 102 H :   -0.077265
 103 O :    0.194999
 104 H :   -0.069978
 105 H :   -0.090707
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
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 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
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 128 Q :    0.664500
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 141 Q :   -1.329000
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 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
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 159 Q :   -1.329000
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 162 Q :   -1.329000
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 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
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 205 Q :    0.664500
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 207 Q :   -1.329000
 208 Q :    0.664500
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 210 Q :   -1.329000
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 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
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 284 Q :    0.664500
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 290 Q :    0.664500
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 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
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 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
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 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
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 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
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 348 Q :   -1.329000
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 350 Q :    0.664500
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 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
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 364 Q :    0.664500
 365 Q :    0.664500
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 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
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 440 Q :    0.664500
 441 Q :   -1.329000
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 445 Q :    0.664500
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 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.577301  s :     2.577301
      pz      :     0.915799  p :     2.529434
      px      :     0.905950
      py      :     0.707685
      dz2     :     0.202284  d :     0.993108
      dxz     :     0.123991
      dyz     :     0.281385
      dx2y2   :     0.228015
      dxy     :     0.157434
      f0      :     0.076235  f :     0.463898
      f+1     :     0.036630
      f-1     :     0.094421
      f+2     :     0.078578
      f-2     :     0.035356
      f+3     :     0.082105
      f-3     :     0.060574
  1 H s       :     0.684047  s :     0.684047
      pz      :     0.047437  p :     0.162804
      px      :     0.078853
      py      :     0.036514
      dz2     :     0.003020  d :     0.031529
      dxz     :     0.010950
      dyz     :     0.000415
      dx2y2   :     0.009122
      dxy     :     0.008022
  2 H s       :     0.664311  s :     0.664311
      pz      :     0.066602  p :     0.158294
      px      :     0.049371
      py      :     0.042321
      dz2     :     0.007521  d :     0.026123
      dxz     :     0.005551
      dyz     :     0.006288
      dx2y2   :     0.004049
      dxy     :     0.002714
  3 C s       :     2.544110  s :     2.544110
      pz      :     0.859423  p :     2.592834
      px      :     0.876745
      py      :     0.856666
      dz2     :     0.170486  d :     0.872032
      dxz     :     0.214237
      dyz     :     0.155145
      dx2y2   :     0.147739
      dxy     :     0.184426
      f0      :     0.084975  f :     0.371281
      f+1     :     0.043491
      f-1     :     0.033437
      f+2     :     0.066212
      f-2     :     0.044585
      f+3     :     0.046533
      f-3     :     0.052049
  4 H s       :     0.635013  s :     0.635013
      pz      :     0.057150  p :     0.168634
      px      :     0.045361
      py      :     0.066124
      dz2     :     0.009514  d :     0.035104
      dxz     :     0.004961
      dyz     :     0.008822
      dx2y2   :     0.005347
      dxy     :     0.006460
  5 H s       :     0.657128  s :     0.657128
      pz      :     0.051831  p :     0.165660
      px      :     0.051847
      py      :     0.061982
      dz2     :     0.005078  d :     0.032741
      dxz     :     0.004650
      dyz     :     0.006689
      dx2y2   :     0.009132
      dxy     :     0.007192
  6 C s       :     2.568927  s :     2.568927
      pz      :     0.847048  p :     2.590217
      px      :     0.890673
      py      :     0.852496
      dz2     :     0.114064  d :     0.865870
      dxz     :     0.150959
      dyz     :     0.166941
      dx2y2   :     0.197518
      dxy     :     0.236387
      f0      :     0.047808  f :     0.354192
      f+1     :     0.031283
      f-1     :     0.025040
      f+2     :     0.042311
      f-2     :     0.052342
      f+3     :     0.065059
      f-3     :     0.090350
  7 H s       :     0.650954  s :     0.650954
      pz      :     0.051158  p :     0.136236
      px      :     0.036454
      py      :     0.048624
      dz2     :     0.006867  d :     0.024976
      dxz     :     0.004602
      dyz     :     0.006134
      dx2y2   :     0.003783
      dxy     :     0.003590
  8 H s       :     0.641439  s :     0.641439
      pz      :     0.067127  p :     0.161828
      px      :     0.046875
      py      :     0.047827
      dz2     :     0.010181  d :     0.030257
      dxz     :     0.007751
      dyz     :     0.008551
      dx2y2   :     0.001797
      dxy     :     0.001976
  9 C s       :     2.594675  s :     2.594675
      pz      :     0.796695  p :     2.508970
      px      :     0.894993
      py      :     0.817282
      dz2     :     0.233407  d :     0.979808
      dxz     :     0.102787
      dyz     :     0.249457
      dx2y2   :     0.220125
      dxy     :     0.174032
      f0      :     0.063631  f :     0.454013
      f+1     :     0.034667
      f-1     :     0.079587
      f+2     :     0.064042
      f-2     :     0.087607
      f+3     :     0.055437
      f-3     :     0.069043
 10 H s       :     0.679301  s :     0.679301
      pz      :     0.035798  p :     0.148019
      px      :     0.075540
      py      :     0.036681
      dz2     :     0.003419  d :     0.027354
      dxz     :     0.007037
      dyz     :     0.001151
      dx2y2   :     0.007909
      dxy     :     0.007837
 11 H s       :     0.680347  s :     0.680347
      pz      :     0.065738  p :     0.140725
      px      :     0.035535
      py      :     0.039451
      dz2     :     0.008719  d :     0.026424
      dxz     :     0.006651
      dyz     :     0.007905
      dx2y2   :     0.001359
      dxy     :     0.001790
 12 O s       :     3.100705  s :     3.100705
      pz      :     1.448572  p :     4.179720
      px      :     1.402457
      py      :     1.328692
      dz2     :     0.085834  d :     0.315747
      dxz     :     0.042764
      dyz     :     0.051950
      dx2y2   :     0.059265
      dxy     :     0.075935
      f0      :     0.011307  f :     0.070424
      f+1     :     0.006710
      f-1     :     0.010601
      f+2     :     0.012591
      f-2     :     0.010590
      f+3     :     0.008445
      f-3     :     0.010180
 13 H s       :     0.588680  s :     0.588680
      pz      :     0.099080  p :     0.389280
      px      :     0.157288
      py      :     0.132911
      dz2     :     0.008997  d :     0.104304
      dxz     :     0.016364
      dyz     :     0.017760
      dx2y2   :     0.034523
      dxy     :     0.026659
 14 O s       :     3.149168  s :     3.149168
      pz      :     1.550296  p :     4.233743
      px      :     1.381289
      py      :     1.302157
      dz2     :     0.035732  d :     0.287812
      dxz     :     0.008318
      dyz     :     0.078186
      dx2y2   :     0.079546
      dxy     :     0.086030
      f0      :     0.006587  f :     0.061584
      f+1     :     0.002994
      f-1     :     0.007490
      f+2     :     0.011762
      f-2     :     0.001591
      f+3     :     0.019942
      f-3     :     0.011219
 15 H s       :     0.541806  s :     0.541806
      pz      :     0.108343  p :     0.462915
      px      :     0.276807
      py      :     0.077765
      dz2     :     0.009941  d :     0.099942
      dxz     :     0.031011
      dyz     :     0.003034
      dx2y2   :     0.029394
      dxy     :     0.026561
 16 O s       :     3.174663  s :     3.174663
      pz      :     1.357614  p :     4.390742
      px      :     1.611857
      py      :     1.421271
      dz2     :     0.040927  d :     0.121187
      dxz     :     0.011567
      dyz     :     0.032303
      dx2y2   :     0.013979
      dxy     :     0.022411
      f0      :     0.008067  f :     0.024593
      f+1     :     0.001263
      f-1     :     0.004053
      f+2     :     0.002757
      f-2     :     0.003959
      f+3     :     0.003304
      f-3     :     0.001190
 17 H s       :     0.605445  s :     0.605445
      pz      :     0.238926  p :     0.445030
      px      :     0.110443
      py      :     0.095661
      dz2     :     0.032404  d :     0.099314
      dxz     :     0.033443
      dyz     :     0.031278
      dx2y2   :     0.000797
      dxy     :     0.001392
 18 H s       :     0.610368  s :     0.610368
      pz      :     0.083926  p :     0.360072
      px      :     0.113277
      py      :     0.162869
      dz2     :     0.014503  d :     0.092265
      dxz     :     0.006329
      dyz     :     0.019788
      dx2y2   :     0.025699
      dxy     :     0.025945
 19 O s       :     3.194713  s :     3.194713
      pz      :     1.306166  p :     4.444642
      px      :     1.512768
      py      :     1.625708
      dz2     :     0.024316  d :     0.101954
      dxz     :     0.044991
      dyz     :     0.006999
      dx2y2   :     0.014459
      dxy     :     0.011190
      f0      :     0.001826  f :     0.019421
      f+1     :     0.007605
      f-1     :     0.001673
      f+2     :     0.004983
      f-2     :     0.001218
      f+3     :     0.001433
      f-3     :     0.000684
 20 H s       :     0.596258  s :     0.596258
      pz      :     0.151572  p :     0.393964
      px      :     0.131205
      py      :     0.111186
      dz2     :     0.024319  d :     0.091223
      dxz     :     0.027994
      dyz     :     0.024351
      dx2y2   :     0.006684
      dxy     :     0.007876
 21 H s       :     0.631540  s :     0.631540
      pz      :     0.121690  p :     0.415619
      px      :     0.169237
      py      :     0.124692
      dz2     :     0.025268  d :     0.107126
      dxz     :     0.025213
      dyz     :     0.018316
      dx2y2   :     0.017265
      dxy     :     0.021065
 22 O s       :     3.133855  s :     3.133855
      pz      :     1.396943  p :     4.386140
      px      :     1.490268
      py      :     1.498929
      dz2     :     0.044285  d :     0.110770
      dxz     :     0.018605
      dyz     :     0.011448
      dx2y2   :     0.004720
      dxy     :     0.031711
      f0      :     0.006522  f :     0.021236
      f+1     :     0.004192
      f-1     :     0.003623
      f+2     :     0.000380
      f-2     :     0.001921
      f+3     :     0.002906
      f-3     :     0.001692
 23 H s       :     0.608734  s :     0.608734
      pz      :     0.084939  p :     0.412344
      px      :     0.147858
      py      :     0.179547
      dz2     :     0.009909  d :     0.099754
      dxz     :     0.012953
      dyz     :     0.016350
      dx2y2   :     0.035663
      dxy     :     0.024880
 24 H s       :     0.632963  s :     0.632963
      pz      :     0.242128  p :     0.488279
      px      :     0.122679
      py      :     0.123472
      dz2     :     0.037711  d :     0.119008
      dxz     :     0.037749
      dyz     :     0.039318
      dx2y2   :     0.001835
      dxy     :     0.002396
 25 O s       :     3.166652  s :     3.166652
      pz      :     1.564148  p :     4.420587
      px      :     1.325536
      py      :     1.530903
      dz2     :     0.017425  d :     0.109124
      dxz     :     0.024539
      dyz     :     0.018839
      dx2y2   :     0.013423
      dxy     :     0.034898
      f0      :     0.001544  f :     0.019716
      f+1     :     0.001387
      f-1     :     0.001810
      f+2     :     0.002947
      f-2     :     0.004566
      f+3     :     0.002979
      f-3     :     0.004483
 26 H s       :     0.622549  s :     0.622549
      pz      :     0.133517  p :     0.383717
      px      :     0.130627
      py      :     0.119574
      dz2     :     0.021018  d :     0.102420
      dxz     :     0.025535
      dyz     :     0.010936
      dx2y2   :     0.019111
      dxy     :     0.025820
 27 H s       :     0.620461  s :     0.620461
      pz      :     0.112254  p :     0.397277
      px      :     0.131691
      py      :     0.153331
      dz2     :     0.009410  d :     0.103690
      dxz     :     0.021374
      dyz     :     0.015255
      dx2y2   :     0.032068
      dxy     :     0.025583
 28 O s       :     3.186217  s :     3.186217
      pz      :     1.315946  p :     4.371835
      px      :     1.554942
      py      :     1.500947
      dz2     :     0.016752  d :     0.110625
      dxz     :     0.022475
      dyz     :     0.032833
      dx2y2   :     0.019298
      dxy     :     0.019267
      f0      :     0.002819  f :     0.024003
      f+1     :     0.003088
      f-1     :     0.005078
      f+2     :     0.002504
      f-2     :     0.006049
      f+3     :     0.002204
      f-3     :     0.002263
 29 H s       :     0.624129  s :     0.624129
      pz      :     0.142040  p :     0.397928
      px      :     0.124484
      py      :     0.131404
      dz2     :     0.027339  d :     0.104663
      dxz     :     0.028665
      dyz     :     0.028148
      dx2y2   :     0.011308
      dxy     :     0.009203
 30 H s       :     0.597691  s :     0.597691
      pz      :     0.102849  p :     0.378355
      px      :     0.152270
      py      :     0.123236
      dz2     :     0.020251  d :     0.092102
      dxz     :     0.018859
      dyz     :     0.015611
      dx2y2   :     0.019606
      dxy     :     0.017776
 31 O s       :     3.183573  s :     3.183573
      pz      :     1.541664  p :     4.443661
      px      :     1.418212
      py      :     1.483784
      dz2     :     0.029434  d :     0.100583
      dxz     :     0.023453
      dyz     :     0.004451
      dx2y2   :     0.022870
      dxy     :     0.020376
      f0      :     0.003134  f :     0.018859
      f+1     :     0.001884
      f-1     :     0.001962
      f+2     :     0.004440
      f-2     :     0.001524
      f+3     :     0.005377
      f-3     :     0.000538
 32 H s       :     0.619693  s :     0.619693
      pz      :     0.098722  p :     0.369476
      px      :     0.098773
      py      :     0.171981
      dz2     :     0.008463  d :     0.094947
      dxz     :     0.009217
      dyz     :     0.022435
      dx2y2   :     0.031179
      dxy     :     0.023652
 33 H s       :     0.616189  s :     0.616189
      pz      :     0.157267  p :     0.425506
      px      :     0.176254
      py      :     0.091986
      dz2     :     0.023635  d :     0.098589
      dxz     :     0.026867
      dyz     :     0.009792
      dx2y2   :     0.017859
      dxy     :     0.020435
 34 O s       :     3.192522  s :     3.192522
      pz      :     1.447921  p :     4.503476
      px      :     1.451266
      py      :     1.604289
      dz2     :     0.024641  d :     0.069466
      dxz     :     0.011803
      dyz     :     0.012883
      dx2y2   :     0.012112
      dxy     :     0.008028
      f0      :     0.003260  f :     0.016270
      f+1     :     0.003174
      f-1     :     0.003531
      f+2     :     0.001824
      f-2     :     0.000202
      f+3     :     0.001951
      f-3     :     0.002327
 35 H s       :     0.620380  s :     0.620380
      pz      :     0.189932  p :     0.404637
      px      :     0.092513
      py      :     0.122192
      dz2     :     0.034992  d :     0.101848
      dxz     :     0.025676
      dyz     :     0.030624
      dx2y2   :     0.005541
      dxy     :     0.005015
 36 H s       :     0.625640  s :     0.625640
      pz      :     0.088633  p :     0.376899
      px      :     0.174638
      py      :     0.113629
      dz2     :     0.011429  d :     0.099775
      dxz     :     0.025042
      dyz     :     0.003991
      dx2y2   :     0.029020
      dxy     :     0.030293
 37 O s       :     3.213900  s :     3.213900
      pz      :     1.295143  p :     4.495218
      px      :     1.581114
      py      :     1.618960
      dz2     :     0.022895  d :     0.077887
      dxz     :     0.025078
      dyz     :     0.009137
      dx2y2   :     0.009366
      dxy     :     0.011410
      f0      :     0.003167  f :     0.016834
      f+1     :     0.005623
      f-1     :     0.000944
      f+2     :     0.001284
      f-2     :     0.003922
      f+3     :     0.000859
      f-3     :     0.001036
 38 H s       :     0.626150  s :     0.626150
      pz      :     0.145620  p :     0.366940
      px      :     0.114957
      py      :     0.106364
      dz2     :     0.028615  d :     0.095899
      dxz     :     0.030478
      dyz     :     0.029304
      dx2y2   :     0.003805
      dxy     :     0.003697
 39 H s       :     0.623413  s :     0.623413
      pz      :     0.099958  p :     0.382042
      px      :     0.151134
      py      :     0.130951
      dz2     :     0.021055  d :     0.099066
      dxz     :     0.020089
      dyz     :     0.016884
      dx2y2   :     0.021981
      dxy     :     0.019056
 40 O s       :     3.175595  s :     3.175595
      pz      :     1.309624  p :     4.426832
      px      :     1.623356
      py      :     1.493852
      dz2     :     0.030066  d :     0.094252
      dxz     :     0.008266
      dyz     :     0.027082
      dx2y2   :     0.016333
      dxy     :     0.012504
      f0      :     0.006356  f :     0.017083
      f+1     :     0.001141
      f-1     :     0.002673
      f+2     :     0.002798
      f-2     :     0.001530
      f+3     :     0.001228
      f-3     :     0.001357
 41 H s       :     0.624336  s :     0.624336
      pz      :     0.158811  p :     0.370487
      px      :     0.113021
      py      :     0.098655
      dz2     :     0.030385  d :     0.097838
      dxz     :     0.034150
      dyz     :     0.031484
      dx2y2   :     0.000894
      dxy     :     0.000926
 42 H s       :     0.625196  s :     0.625196
      pz      :     0.117671  p :     0.455817
      px      :     0.133126
      py      :     0.205020
      dz2     :     0.020977  d :     0.105920
      dxz     :     0.011098
      dyz     :     0.022349
      dx2y2   :     0.023930
      dxy     :     0.027566
 43 O s       :     3.184853  s :     3.184853
      pz      :     1.615339  p :     4.491203
      px      :     1.396000
      py      :     1.479864
      dz2     :     0.008651  d :     0.070325
      dxz     :     0.013786
      dyz     :     0.001782
      dx2y2   :     0.029428
      dxy     :     0.016677
      f0      :     0.001101  f :     0.015842
      f+1     :     0.000875
      f-1     :     0.001949
      f+2     :     0.004016
      f-2     :     0.000781
      f+3     :     0.005548
      f-3     :     0.001573
 44 H s       :     0.648324  s :     0.648324
      pz      :     0.123782  p :     0.424457
      px      :     0.104813
      py      :     0.195861
      dz2     :     0.008658  d :     0.111359
      dxz     :     0.006940
      dyz     :     0.032953
      dx2y2   :     0.034666
      dxy     :     0.028142
 45 H s       :     0.626897  s :     0.626897
      pz      :     0.127583  p :     0.371231
      px      :     0.158722
      py      :     0.084925
      dz2     :     0.018280  d :     0.095121
      dxz     :     0.028304
      dyz     :     0.005777
      dx2y2   :     0.020293
      dxy     :     0.022466
 46 O s       :     3.263244  s :     3.263244
      pz      :     1.486354  p :     4.538197
      px      :     1.464583
      py      :     1.587260
      dz2     :     0.016439  d :     0.079337
      dxz     :     0.022230
      dyz     :     0.015053
      dx2y2   :     0.003924
      dxy     :     0.021692
      f0      :     0.003614  f :     0.018543
      f+1     :     0.006032
      f-1     :     0.001274
      f+2     :     0.000924
      f-2     :     0.002970
      f+3     :     0.002068
      f-3     :     0.001661
 47 H s       :     0.623000  s :     0.623000
      pz      :     0.103663  p :     0.373582
      px      :     0.130821
      py      :     0.139098
      dz2     :     0.008973  d :     0.096562
      dxz     :     0.018812
      dyz     :     0.015621
      dx2y2   :     0.031048
      dxy     :     0.022108
 48 H s       :     0.599269  s :     0.599269
      pz      :     0.151220  p :     0.321024
      px      :     0.087650
      py      :     0.082154
      dz2     :     0.028760  d :     0.081289
      dxz     :     0.021609
      dyz     :     0.018695
      dx2y2   :     0.006062
      dxy     :     0.006163
 49 O s       :     3.191237  s :     3.191237
      pz      :     1.446318  p :     4.475255
      px      :     1.457846
      py      :     1.571090
      dz2     :     0.009453  d :     0.071090
      dxz     :     0.018190
      dyz     :     0.018234
      dx2y2   :     0.011069
      dxy     :     0.014144
      f0      :     0.001758  f :     0.018231
      f+1     :     0.001259
      f-1     :     0.004305
      f+2     :     0.001932
      f-2     :     0.004381
      f+3     :     0.000879
      f-3     :     0.003716
 50 H s       :     0.624927  s :     0.624927
      pz      :     0.103201  p :     0.409058
      px      :     0.170055
      py      :     0.135803
      dz2     :     0.015166  d :     0.103208
      dxz     :     0.021479
      dyz     :     0.010726
      dx2y2   :     0.028660
      dxy     :     0.027178
 51 H s       :     0.632704  s :     0.632704
      pz      :     0.151014  p :     0.400630
      px      :     0.102222
      py      :     0.147394
      dz2     :     0.033050  d :     0.107121
      dxz     :     0.021609
      dyz     :     0.027794
      dx2y2   :     0.013028
      dxy     :     0.011640
 52 O s       :     3.220695  s :     3.220695
      pz      :     1.633756  p :     4.478906
      px      :     1.345559
      py      :     1.499590
      dz2     :     0.015291  d :     0.091998
      dxz     :     0.008300
      dyz     :     0.011806
      dx2y2   :     0.016176
      dxy     :     0.040424
      f0      :     0.002023  f :     0.017445
      f+1     :     0.001855
      f-1     :     0.000766
      f+2     :     0.000763
      f-2     :     0.002305
      f+3     :     0.004996
      f-3     :     0.004736
 53 H s       :     0.613121  s :     0.613121
      pz      :     0.110564  p :     0.368045
      px      :     0.145529
      py      :     0.111951
      dz2     :     0.011307  d :     0.096546
      dxz     :     0.026949
      dyz     :     0.006788
      dx2y2   :     0.022360
      dxy     :     0.029142
 54 H s       :     0.618465  s :     0.618465
      pz      :     0.109404  p :     0.365162
      px      :     0.096932
      py      :     0.158826
      dz2     :     0.012106  d :     0.093544
      dxz     :     0.011514
      dyz     :     0.021960
      dx2y2   :     0.026599
      dxy     :     0.021365
 55 O s       :     3.202186  s :     3.202186
      pz      :     1.536829  p :     4.507815
      px      :     1.379942
      py      :     1.591044
      dz2     :     0.012554  d :     0.066869
      dxz     :     0.013580
      dyz     :     0.015010
      dx2y2   :     0.017913
      dxy     :     0.007812
      f0      :     0.000188  f :     0.016834
      f+1     :     0.003399
      f-1     :     0.003063
      f+2     :     0.001954
      f-2     :     0.002888
      f+3     :     0.003242
      f-3     :     0.002101
 56 H s       :     0.628069  s :     0.628069
      pz      :     0.104796  p :     0.398526
      px      :     0.172749
      py      :     0.120981
      dz2     :     0.009251  d :     0.106599
      dxz     :     0.033813
      dyz     :     0.001442
      dx2y2   :     0.026097
      dxy     :     0.035997
 57 H s       :     0.621583  s :     0.621583
      pz      :     0.161326  p :     0.387081
      px      :     0.084198
      py      :     0.141557
      dz2     :     0.029093  d :     0.096648
      dxz     :     0.015876
      dyz     :     0.023997
      dx2y2   :     0.015650
      dxy     :     0.012033
 58 O s       :     3.191412  s :     3.191412
      pz      :     1.622190  p :     4.469801
      px      :     1.339432
      py      :     1.508179
      dz2     :     0.007101  d :     0.068077
      dxz     :     0.011334
      dyz     :     0.007875
      dx2y2   :     0.026229
      dxy     :     0.015538
      f0      :     0.001756  f :     0.016231
      f+1     :     0.000710
      f-1     :     0.000647
      f+2     :     0.003807
      f-2     :     0.002845
      f+3     :     0.005571
      f-3     :     0.000895
 59 H s       :     0.619828  s :     0.619828
      pz      :     0.117491  p :     0.375391
      px      :     0.162055
      py      :     0.095845
      dz2     :     0.010968  d :     0.099099
      dxz     :     0.033405
      dyz     :     0.001659
      dx2y2   :     0.022919
      dxy     :     0.030147
 60 H s       :     0.629162  s :     0.629162
      pz      :     0.133928  p :     0.389251
      px      :     0.092527
      py      :     0.162796
      dz2     :     0.017501  d :     0.103449
      dxz     :     0.011198
      dyz     :     0.025414
      dx2y2   :     0.029324
      dxy     :     0.020012
 61 O s       :     3.185820  s :     3.185820
      pz      :     1.351581  p :     4.508667
      px      :     1.582129
      py      :     1.574957
      dz2     :     0.032349  d :     0.069694
      dxz     :     0.009059
      dyz     :     0.013209
      dx2y2   :     0.001977
      dxy     :     0.013099
      f0      :     0.006496  f :     0.015141
      f+1     :     0.000692
      f-1     :     0.001786
      f+2     :     0.000550
      f-2     :     0.002788
      f+3     :     0.001651
      f-3     :     0.001178
 62 H s       :     0.611731  s :     0.611731
      pz      :     0.169417  p :     0.363922
      px      :     0.097375
      py      :     0.097130
      dz2     :     0.032798  d :     0.095656
      dxz     :     0.031109
      dyz     :     0.031316
      dx2y2   :     0.000194
      dxy     :     0.000238
 63 H s       :     0.641757  s :     0.641757
      pz      :     0.096670  p :     0.410553
      px      :     0.152964
      py      :     0.160919
      dz2     :     0.018750  d :     0.107207
      dxz     :     0.014956
      dyz     :     0.016656
      dx2y2   :     0.032747
      dxy     :     0.024098
 64 O s       :     3.194097  s :     3.194097
      pz      :     1.402863  p :     4.451663
      px      :     1.622770
      py      :     1.426030
      dz2     :     0.029980  d :     0.093586
      dxz     :     0.020629
      dyz     :     0.015604
      dx2y2   :     0.016456
      dxy     :     0.010916
      f0      :     0.004962  f :     0.018040
      f+1     :     0.003194
      f-1     :     0.001949
      f+2     :     0.002451
      f-2     :     0.001282
      f+3     :     0.000603
      f-3     :     0.003598
 65 H s       :     0.628332  s :     0.628332
      pz      :     0.207569  p :     0.431515
      px      :     0.131237
      py      :     0.092709
      dz2     :     0.034970  d :     0.103702
      dxz     :     0.033620
      dyz     :     0.027480
      dx2y2   :     0.004321
      dxy     :     0.003311
 66 H s       :     0.609774  s :     0.609774
      pz      :     0.080736  p :     0.353122
      px      :     0.101634
      py      :     0.170752
      dz2     :     0.013459  d :     0.092362
      dxz     :     0.003284
      dyz     :     0.023053
      dx2y2   :     0.023771
      dxy     :     0.028794
 67 O s       :     3.168368  s :     3.168368
      pz      :     1.445463  p :     4.404809
      px      :     1.471091
      py      :     1.488255
      dz2     :     0.024683  d :     0.086606
      dxz     :     0.011571
      dyz     :     0.022497
      dx2y2   :     0.010149
      dxy     :     0.017706
      f0      :     0.001084  f :     0.018395
      f+1     :     0.003636
      f-1     :     0.004087
      f+2     :     0.002318
      f-2     :     0.002042
      f+3     :     0.001063
      f-3     :     0.004166
 68 H s       :     0.619327  s :     0.619327
      pz      :     0.102312  p :     0.397700
      px      :     0.175985
      py      :     0.119403
      dz2     :     0.010817  d :     0.107237
      dxz     :     0.026073
      dyz     :     0.008026
      dx2y2   :     0.034709
      dxy     :     0.027612
 69 H s       :     0.626885  s :     0.626885
      pz      :     0.154981  p :     0.394586
      px      :     0.111292
      py      :     0.128312
      dz2     :     0.034334  d :     0.107060
      dxz     :     0.023420
      dyz     :     0.024091
      dx2y2   :     0.011167
      dxy     :     0.014048
 70 O s       :     3.212415  s :     3.212415
      pz      :     1.363780  p :     4.507030
      px      :     1.608546
      py      :     1.534704
      dz2     :     0.011398  d :     0.075382
      dxz     :     0.012420
      dyz     :     0.032687
      dx2y2   :     0.007255
      dxy     :     0.011623
      f0      :     0.002110  f :     0.017502
      f+1     :     0.001499
      f-1     :     0.004316
      f+2     :     0.003883
      f-2     :     0.003426
      f+3     :     0.001516
      f-3     :     0.000751
 71 H s       :     0.621537  s :     0.621537
      pz      :     0.128904  p :     0.357295
      px      :     0.113054
      py      :     0.115338
      dz2     :     0.026385  d :     0.092726
      dxz     :     0.021903
      dyz     :     0.024506
      dx2y2   :     0.009333
      dxy     :     0.010599
 72 H s       :     0.628257  s :     0.628257
      pz      :     0.126546  p :     0.421254
      px      :     0.120250
      py      :     0.174458
      dz2     :     0.023163  d :     0.103259
      dxz     :     0.013479
      dyz     :     0.024172
      dx2y2   :     0.020174
      dxy     :     0.022270
 73 O s       :     3.212763  s :     3.212763
      pz      :     1.440007  p :     4.471761
      px      :     1.355859
      py      :     1.675895
      dz2     :     0.054051  d :     0.108205
      dxz     :     0.026109
      dyz     :     0.003830
      dx2y2   :     0.017906
      dxy     :     0.006310
      f0      :     0.006353  f :     0.021765
      f+1     :     0.007912
      f-1     :     0.001203
      f+2     :     0.001419
      f-2     :     0.000792
      f+3     :     0.001337
      f-3     :     0.002749
 74 H s       :     0.586262  s :     0.586262
      pz      :     0.264936  p :     0.492331
      px      :     0.120820
      py      :     0.106575
      dz2     :     0.033733  d :     0.095085
      dxz     :     0.023328
      dyz     :     0.026068
      dx2y2   :     0.005457
      dxy     :     0.006499
 75 H s       :     0.612399  s :     0.612399
      pz      :     0.085612  p :     0.344281
      px      :     0.148599
      py      :     0.110070
      dz2     :     0.007719  d :     0.089614
      dxz     :     0.025979
      dyz     :     0.002910
      dx2y2   :     0.024836
      dxy     :     0.028170
 76 O s       :     3.226131  s :     3.226131
      pz      :     1.512631  p :     4.552540
      px      :     1.590944
      py      :     1.448966
      dz2     :     0.009633  d :     0.086150
      dxz     :     0.015516
      dyz     :     0.028504
      dx2y2   :     0.007445
      dxy     :     0.025051
      f0      :     0.001333  f :     0.016908
      f+1     :     0.002620
      f-1     :     0.002876
      f+2     :     0.000530
      f-2     :     0.004913
      f+3     :     0.003032
      f-3     :     0.001605
 77 H s       :     0.592678  s :     0.592678
      pz      :     0.197441  p :     0.500635
      px      :     0.142200
      py      :     0.160994
      dz2     :     0.029212  d :     0.097480
      dxz     :     0.021507
      dyz     :     0.020366
      dx2y2   :     0.012072
      dxy     :     0.014324
 78 H s       :     0.619414  s :     0.619414
      pz      :     0.099031  p :     0.383774
      px      :     0.141579
      py      :     0.143165
      dz2     :     0.012219  d :     0.090574
      dxz     :     0.011682
      dyz     :     0.016489
      dx2y2   :     0.025809
      dxy     :     0.024375
 79 O s       :     3.225859  s :     3.225859
      pz      :     1.369444  p :     4.540856
      px      :     1.675624
      py      :     1.495788
      dz2     :     0.033500  d :     0.084137
      dxz     :     0.005585
      dyz     :     0.026550
      dx2y2   :     0.014949
      dxy     :     0.003553
      f0      :     0.005701  f :     0.017742
      f+1     :     0.001769
      f-1     :     0.003462
      f+2     :     0.002887
      f-2     :     0.000843
      f+3     :     0.000764
      f-3     :     0.002316
 80 H s       :     0.605322  s :     0.605322
      pz      :     0.109896  p :     0.427871
      px      :     0.110907
      py      :     0.207069
      dz2     :     0.016447  d :     0.095162
      dxz     :     0.006700
      dyz     :     0.022367
      dx2y2   :     0.022042
      dxy     :     0.027606
 81 H s       :     0.599050  s :     0.599050
      pz      :     0.253456  p :     0.468741
      px      :     0.115392
      py      :     0.099893
      dz2     :     0.030819  d :     0.095174
      dxz     :     0.031402
      dyz     :     0.029197
      dx2y2   :     0.001860
      dxy     :     0.001897
 82 O s       :     3.175642  s :     3.175642
      pz      :     1.461821  p :     4.444416
      px      :     1.553400
      py      :     1.429195
      dz2     :     0.017297  d :     0.098360
      dxz     :     0.005679
      dyz     :     0.028910
      dx2y2   :     0.011580
      dxy     :     0.034894
      f0      :     0.001178  f :     0.018198
      f+1     :     0.002090
      f-1     :     0.004331
      f+2     :     0.002356
      f-2     :     0.002770
      f+3     :     0.002155
      f-3     :     0.003318
 83 H s       :     0.614099  s :     0.614099
      pz      :     0.095647  p :     0.458198
      px      :     0.199738
      py      :     0.162813
      dz2     :     0.010634  d :     0.104927
      dxz     :     0.018527
      dyz     :     0.015281
      dx2y2   :     0.034770
      dxy     :     0.025715
 84 H s       :     0.618250  s :     0.618250
      pz      :     0.150355  p :     0.358118
      px      :     0.096738
      py      :     0.111025
      dz2     :     0.031349  d :     0.095266
      dxz     :     0.019715
      dyz     :     0.023462
      dx2y2   :     0.008907
      dxy     :     0.011834
 85 O s       :     3.156175  s :     3.156175
      pz      :     1.412417  p :     4.426513
      px      :     1.459866
      py      :     1.554230
      dz2     :     0.020717  d :     0.073039
      dxz     :     0.016258
      dyz     :     0.010921
      dx2y2   :     0.003781
      dxy     :     0.021362
      f0      :     0.002913  f :     0.016869
      f+1     :     0.003190
      f-1     :     0.003432
      f+2     :     0.000341
      f-2     :     0.002437
      f+3     :     0.002133
      f-3     :     0.002424
 86 H s       :     0.631672  s :     0.631672
      pz      :     0.173667  p :     0.406494
      px      :     0.111362
      py      :     0.121466
      dz2     :     0.037955  d :     0.111548
      dxz     :     0.028500
      dyz     :     0.031898
      dx2y2   :     0.005838
      dxy     :     0.007357
 87 H s       :     0.636534  s :     0.636534
      pz      :     0.094812  p :     0.400045
      px      :     0.146814
      py      :     0.158419
      dz2     :     0.013269  d :     0.106457
      dxz     :     0.016903
      dyz     :     0.014514
      dx2y2   :     0.035898
      dxy     :     0.025873
 88 O s       :     3.175432  s :     3.175432
      pz      :     1.574375  p :     4.434826
      px      :     1.275992
      py      :     1.584459
      dz2     :     0.012358  d :     0.091084
      dxz     :     0.029367
      dyz     :     0.010092
      dx2y2   :     0.019889
      dxy     :     0.019378
      f0      :     0.002381  f :     0.017136
      f+1     :     0.000807
      f-1     :     0.000625
      f+2     :     0.003431
      f-2     :     0.005002
      f+3     :     0.001812
      f-3     :     0.003077
 89 H s       :     0.612335  s :     0.612335
      pz      :     0.165095  p :     0.456358
      px      :     0.132604
      py      :     0.158659
      dz2     :     0.019318  d :     0.103193
      dxz     :     0.021358
      dyz     :     0.016008
      dx2y2   :     0.025221
      dxy     :     0.021287
 90 H s       :     0.628633  s :     0.628633
      pz      :     0.126796  p :     0.384473
      px      :     0.141206
      py      :     0.116471
      dz2     :     0.014030  d :     0.102789
      dxz     :     0.031554
      dyz     :     0.005218
      dx2y2   :     0.021075
      dxy     :     0.030912
 91 O s       :     3.158834  s :     3.158834
      pz      :     1.393451  p :     4.375296
      px      :     1.503274
      py      :     1.478572
      dz2     :     0.034945  d :     0.092431
      dxz     :     0.010811
      dyz     :     0.009041
      dx2y2   :     0.004145
      dxy     :     0.033489
      f0      :     0.005358  f :     0.018321
      f+1     :     0.002481
      f-1     :     0.003191
      f+2     :     0.000742
      f-2     :     0.001701
      f+3     :     0.003254
      f-3     :     0.001593
 92 H s       :     0.617475  s :     0.617475
      pz      :     0.185665  p :     0.398375
      px      :     0.110371
      py      :     0.102340
      dz2     :     0.035349  d :     0.104311
      dxz     :     0.030871
      dyz     :     0.031922
      dx2y2   :     0.002582
      dxy     :     0.003587
 93 H s       :     0.631976  s :     0.631976
      pz      :     0.094362  p :     0.398514
      px      :     0.139241
      py      :     0.164911
      dz2     :     0.014005  d :     0.108401
      dxz     :     0.011736
      dyz     :     0.019632
      dx2y2   :     0.035991
      dxy     :     0.027037
 94 O s       :     3.174025  s :     3.174025
      pz      :     1.425346  p :     4.383050
      px      :     1.460212
      py      :     1.497492
      dz2     :     0.025378  d :     0.099020
      dxz     :     0.024929
      dyz     :     0.017014
      dx2y2   :     0.009871
      dxy     :     0.021828
      f0      :     0.004013  f :     0.020750
      f+1     :     0.005159
      f-1     :     0.003136
      f+2     :     0.002175
      f-2     :     0.000994
      f+3     :     0.003345
      f-3     :     0.001926
 95 H s       :     0.623920  s :     0.623920
      pz      :     0.172833  p :     0.374783
      px      :     0.104095
      py      :     0.097854
      dz2     :     0.036090  d :     0.101188
      dxz     :     0.027390
      dyz     :     0.026810
      dx2y2   :     0.005268
      dxy     :     0.005630
 96 H s       :     0.629304  s :     0.629304
      pz      :     0.088979  p :     0.370222
      px      :     0.133699
      py      :     0.147545
      dz2     :     0.008289  d :     0.099824
      dxz     :     0.014855
      dyz     :     0.015472
      dx2y2   :     0.036031
      dxy     :     0.025177
 97 O s       :     3.194490  s :     3.194490
      pz      :     1.537468  p :     4.449685
      px      :     1.606549
      py      :     1.305667
      dz2     :     0.026319  d :     0.099366
      dxz     :     0.008964
      dyz     :     0.021979
      dx2y2   :     0.017152
      dxy     :     0.024951
      f0      :     0.001770  f :     0.017648
      f+1     :     0.001607
      f-1     :     0.004190
      f+2     :     0.001432
      f-2     :     0.003413
      f+3     :     0.005040
      f-3     :     0.000196
 98 H s       :     0.611202  s :     0.611202
      pz      :     0.084716  p :     0.332331
      px      :     0.113267
      py      :     0.134348
      dz2     :     0.007818  d :     0.086630
      dxz     :     0.004666
      dyz     :     0.022608
      dx2y2   :     0.024134
      dxy     :     0.027404
 99 H s       :     0.628736  s :     0.628736
      pz      :     0.151081  p :     0.406656
      px      :     0.130209
      py      :     0.125367
      dz2     :     0.029070  d :     0.105866
      dxz     :     0.017127
      dyz     :     0.023391
      dx2y2   :     0.015905
      dxy     :     0.020373
100 O s       :     3.208873  s :     3.208873
      pz      :     1.645159  p :     4.528999
      px      :     1.596186
      py      :     1.287653
      dz2     :     0.006621  d :     0.066248
      dxz     :     0.003784
      dyz     :     0.016358
      dx2y2   :     0.014475
      dxy     :     0.025010
      f0      :     0.001964  f :     0.016091
      f+1     :     0.000739
      f-1     :     0.000087
      f+2     :     0.002811
      f-2     :     0.004586
      f+3     :     0.004514
      f-3     :     0.001390
101 H s       :     0.617641  s :     0.617641
      pz      :     0.137134  p :     0.454236
      px      :     0.154630
      py      :     0.162472
      dz2     :     0.013696  d :     0.100255
      dxz     :     0.013712
      dyz     :     0.022219
      dx2y2   :     0.026738
      dxy     :     0.023890
102 H s       :     0.620256  s :     0.620256
      pz      :     0.118304  p :     0.362297
      px      :     0.111651
      py      :     0.132341
      dz2     :     0.013079  d :     0.094713
      dxz     :     0.005893
      dyz     :     0.027789
      dx2y2   :     0.020337
      dxy     :     0.027615
103 O s       :     3.223497  s :     3.223497
      pz      :     1.522905  p :     4.448136
      px      :     1.459319
      py      :     1.465912
      dz2     :     0.015801  d :     0.111091
      dxz     :     0.036859
      dyz     :     0.021947
      dx2y2   :     0.021633
      dxy     :     0.014852
      f0      :     0.003005  f :     0.022277
      f+1     :     0.004348
      f-1     :     0.000739
      f+2     :     0.006330
      f-2     :     0.003601
      f+3     :     0.001679
      f-3     :     0.002576
104 H s       :     0.616196  s :     0.616196
      pz      :     0.115005  p :     0.358664
      px      :     0.152026
      py      :     0.091632
      dz2     :     0.014219  d :     0.095118
      dxz     :     0.026071
      dyz     :     0.008902
      dx2y2   :     0.025497
      dxy     :     0.020430
105 H s       :     0.563079  s :     0.563079
      pz      :     0.128673  p :     0.447356
      px      :     0.085764
      py      :     0.232919
      dz2     :     0.014356  d :     0.080272
      dxz     :     0.007265
      dyz     :     0.023566
      dx2y2   :     0.019211
      dxy     :     0.015874
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
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120 Q 
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122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
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131 Q 
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133 Q 
134 Q 
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529 Q 
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531 Q 
532 Q 
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534 Q 
535 Q 
536 Q 
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554 Q 
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566 Q 
567 Q 
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570 Q 
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580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 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      6.0943     6.0000    -0.0943     3.5782     3.5782     0.0000
  1 H      0.7867     1.0000     0.2133     0.9640     0.9640     0.0000
  2 H      0.7513     1.0000     0.2487     0.8874     0.8874    -0.0000
  3 C      6.3761     6.0000    -0.3761     3.8230     3.8230     0.0000
  4 H      0.8301     1.0000     0.1699     1.0155     1.0155    -0.0000
  5 H      0.8519     1.0000     0.1481     0.9583     0.9583     0.0000
  6 C      6.4041     6.0000    -0.4041     3.7023     3.7023     0.0000
  7 H      0.7804     1.0000     0.2196     0.9544     0.9544     0.0000
  8 H      0.8178     1.0000     0.1822     0.9775     0.9775     0.0000
  9 C      6.2542     6.0000    -0.2542     3.7411     3.7411     0.0000
 10 H      0.7819     1.0000     0.2181     0.9510     0.9510    -0.0000
 11 H      0.8330     1.0000     0.1670     0.9584     0.9584     0.0000
 12 O      8.4884     8.0000    -0.4884     1.8931     1.8931     0.0000
 13 H      0.7663     1.0000     0.2337     0.9628     0.9628    -0.0000
 14 O      8.5918     8.0000    -0.5918     1.7445     1.7445    -0.0000
 15 H      0.7131     1.0000     0.2869     0.9858     0.9858     0.0000
 16 O      8.5616     8.0000    -0.5616     2.0112     2.0112    -0.0000
 17 H      0.6773     1.0000     0.3227     0.9081     0.9081    -0.0000
 18 H      0.7401     1.0000     0.2599     0.9742     0.9742    -0.0000
 19 O      8.6053     8.0000    -0.6053     2.0371     2.0371     0.0000
 20 H      0.6854     1.0000     0.3146     0.9220     0.9220    -0.0000
 21 H      0.7208     1.0000     0.2792     0.9265     0.9265     0.0000
 22 O      8.5007     8.0000    -0.5007     1.9825     1.9825     0.0000
 23 H      0.7355     1.0000     0.2645     0.9471     0.9471     0.0000
 24 H      0.7829     1.0000     0.2171     0.9701     0.9701     0.0000
 25 O      8.4782     8.0000    -0.4782     2.0745     2.0745    -0.0000
 26 H      0.7474     1.0000     0.2526     0.9565     0.9565    -0.0000
 27 H      0.7616     1.0000     0.2384     0.9879     0.9879    -0.0000
 28 O      8.5028     8.0000    -0.5028     2.0203     2.0203     0.0000
 29 H      0.7553     1.0000     0.2447     0.9537     0.9537     0.0000
 30 H      0.7022     1.0000     0.2978     0.9371     0.9371     0.0000
 31 O      8.6043     8.0000    -0.6043     2.0452     2.0452    -0.0000
 32 H      0.7196     1.0000     0.2804     0.9759     0.9759    -0.0000
 33 H      0.6866     1.0000     0.3134     0.9066     0.9066     0.0000
 34 O      8.5462     8.0000    -0.5462     1.9796     1.9796    -0.0000
 35 H      0.7325     1.0000     0.2675     1.0005     1.0005    -0.0000
 36 H      0.7229     1.0000     0.2771     0.9702     0.9702     0.0000
 37 O      8.5505     8.0000    -0.5505     1.8939     1.8939    -0.0000
 38 H      0.7602     1.0000     0.2398     0.9895     0.9895     0.0000
 39 H      0.6800     1.0000     0.3200     0.9236     0.9236    -0.0000
 40 O      8.5360     8.0000    -0.5360     1.9126     1.9126    -0.0000
 41 H      0.7424     1.0000     0.2576     0.9797     0.9797     0.0000
 42 H      0.7338     1.0000     0.2662     0.9577     0.9577    -0.0000
 43 O      8.4548     8.0000    -0.4548     1.9168     1.9168    -0.0000
 44 H      0.7864     1.0000     0.2136     1.0143     1.0143    -0.0000
 45 H      0.7585     1.0000     0.2415     1.0082     1.0082    -0.0000
 46 O      8.5792     8.0000    -0.5792     1.9129     1.9129     0.0000
 47 H      0.7320     1.0000     0.2680     0.9812     0.9812    -0.0000
 48 H      0.6681     1.0000     0.3319     0.9334     0.9334     0.0000
 49 O      8.5492     8.0000    -0.5492     1.8349     1.8349    -0.0000
 50 H      0.7487     1.0000     0.2513     0.9921     0.9921     0.0000
 51 H      0.7124     1.0000     0.2876     0.9435     0.9435     0.0000
 52 O      8.5687     8.0000    -0.5687     1.8874     1.8874    -0.0000
 53 H      0.6791     1.0000     0.3209     0.9185     0.9185    -0.0000
 54 H      0.7361     1.0000     0.2639     0.9551     0.9551    -0.0000
 55 O      8.6008     8.0000    -0.6008     1.8662     1.8662    -0.0000
 56 H      0.6977     1.0000     0.3023     0.9454     0.9454    -0.0000
 57 H      0.7141     1.0000     0.2859     0.9794     0.9794     0.0000
 58 O      8.6009     8.0000    -0.6009     1.9112     1.9112    -0.0000
 59 H      0.6846     1.0000     0.3154     0.9347     0.9347    -0.0000
 60 H      0.7016     1.0000     0.2984     0.9262     0.9262    -0.0000
 61 O      8.5744     8.0000    -0.5744     1.9261     1.9261    -0.0000
 62 H      0.6630     1.0000     0.3370     0.9453     0.9453     0.0000
 63 H      0.7569     1.0000     0.2431     1.0056     1.0056     0.0000
 64 O      8.5752     8.0000    -0.5752     1.9018     1.9018     0.0000
 65 H      0.7524     1.0000     0.2476     0.9701     0.9701    -0.0000
 66 H      0.6581     1.0000     0.3419     0.9113     0.9113     0.0000
 67 O      8.4994     8.0000    -0.4994     1.9280     1.9280     0.0000
 68 H      0.7019     1.0000     0.2981     0.9491     0.9491     0.0000
 69 H      0.7699     1.0000     0.2301     0.9686     0.9686     0.0000
 70 O      8.5110     8.0000    -0.5110     1.8503     1.8503    -0.0000
 71 H      0.7587     1.0000     0.2413     0.9885     0.9885    -0.0000
 72 H      0.7457     1.0000     0.2543     0.9511     0.9511     0.0000
 73 O      8.6654     8.0000    -0.6654     1.8475     1.8475    -0.0000
 74 H      0.6582     1.0000     0.3418     0.9047     0.9047    -0.0000
 75 H      0.6836     1.0000     0.3164     0.9349     0.9349    -0.0000
 76 O      8.6963     8.0000    -0.6963     1.8719     1.8719     0.0000
 77 H      0.6604     1.0000     0.3396     0.9492     0.9492     0.0000
 78 H      0.6900     1.0000     0.3100     0.9437     0.9437     0.0000
 79 O      8.6675     8.0000    -0.6675     1.8416     1.8416    -0.0000
 80 H      0.6977     1.0000     0.3023     0.9467     0.9467     0.0000
 81 H      0.6699     1.0000     0.3301     0.9385     0.9385     0.0000
 82 O      8.5336     8.0000    -0.5336     1.8781     1.8781     0.0000
 83 H      0.7421     1.0000     0.2579     0.9921     0.9921     0.0000
 84 H      0.7197     1.0000     0.2803     0.9364     0.9364     0.0000
 85 O      8.4747     8.0000    -0.4747     1.8704     1.8704     0.0000
 86 H      0.7248     1.0000     0.2752     0.9520     0.9520     0.0000
 87 H      0.7757     1.0000     0.2243     0.9721     0.9721     0.0000
 88 O      8.5274     8.0000    -0.5274     1.8974     1.8974     0.0000
 89 H      0.7349     1.0000     0.2651     0.9609     0.9609    -0.0000
 90 H      0.7411     1.0000     0.2589     0.9538     0.9538     0.0000
 91 O      8.4863     8.0000    -0.4863     1.9317     1.9317    -0.0000
 92 H      0.7176     1.0000     0.2824     0.9327     0.9327     0.0000
 93 H      0.7623     1.0000     0.2377     0.9761     0.9761    -0.0000
 94 O      8.4376     8.0000    -0.4376     1.9893     1.9893    -0.0000
 95 H      0.7461     1.0000     0.2539     0.9724     0.9724     0.0000
 96 H      0.7829     1.0000     0.2171     0.9892     0.9892     0.0000
 97 O      8.5504     8.0000    -0.5504     1.9101     1.9101     0.0000
 98 H      0.7102     1.0000     0.2898     0.9545     0.9545     0.0000
 99 H      0.7132     1.0000     0.2868     0.9406     0.9406     0.0000
100 O      8.6792     8.0000    -0.6792     1.7447     1.7447    -0.0000
101 H      0.6770     1.0000     0.3230     0.9101     0.9101    -0.0000
102 H      0.6831     1.0000     0.3169     0.9134     0.9134     0.0000
103 O      8.6130     8.0000    -0.6130     1.8561     1.8561     0.0000
104 H      0.7175     1.0000     0.2825     0.9442     0.9442     0.0000
105 H      0.6278     1.0000     0.3722     0.9039     0.9039     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9903 B(  0-C ,  2-H ) :   0.9482 B(  0-C ,  3-C ) :   0.7661 
B(  0-C , 14-O ) :   0.7855 B(  3-C ,  4-H ) :   1.0378 B(  3-C ,  5-H ) :   1.0665 
B(  3-C ,  6-C ) :   0.7710 B(  3-C ,  9-C ) :   0.1742 B(  6-C ,  7-H ) :   0.9583 
B(  6-C ,  8-H ) :   1.0288 B(  6-C ,  9-C ) :   0.8041 B(  9-C , 10-H ) :   0.9721 
B(  9-C , 11-H ) :   0.9669 B(  9-C , 12-O ) :   0.7984 B( 12-O , 13-H ) :   0.9325 
B( 14-O , 15-H ) :   0.8625 B( 16-O , 17-H ) :   0.8876 B( 16-O , 18-H ) :   0.9412 
B( 19-O , 20-H ) :   0.8934 B( 19-O , 21-H ) :   0.9481 B( 22-O , 23-H ) :   0.9192 
B( 22-O , 24-H ) :   0.9574 B( 25-O , 26-H ) :   0.9505 B( 25-O , 27-H ) :   0.9636 
B( 28-O , 29-H ) :   0.9171 B( 28-O , 30-H ) :   0.9005 B( 31-O , 32-H ) :   0.9244 
B( 31-O , 33-H ) :   0.9298 B( 34-O , 35-H ) :   0.9746 B( 34-O , 36-H ) :   0.9652 
B( 37-O , 38-H ) :   0.9528 B( 37-O , 39-H ) :   0.9062 B( 40-O , 41-H ) :   0.9631 
B( 40-O , 42-H ) :   0.9019 B( 43-O , 44-H ) :   0.9719 B( 43-O , 45-H ) :   0.9578 
B( 46-O , 47-H ) :   0.9556 B( 46-O , 48-H ) :   0.9244 B( 49-O , 50-H ) :   0.9070 
B( 49-O , 51-H ) :   0.9259 B( 52-O , 53-H ) :   0.9198 B( 52-O , 54-H ) :   0.9377 
B( 55-O , 56-H ) :   0.9405 B( 55-O , 57-H ) :   0.9072 B( 58-O , 59-H ) :   0.9304 
B( 58-O , 60-H ) :   0.9264 B( 61-O , 62-H ) :   0.9412 B( 61-O , 63-H ) :   0.9720 
B( 64-O , 65-H ) :   0.9259 B( 64-O , 66-H ) :   0.9043 B( 67-O , 68-H ) :   0.9405 
B( 67-O , 69-H ) :   0.9570 B( 70-O , 71-H ) :   0.9495 B( 70-O , 72-H ) :   0.9047 
B( 73-O , 74-H ) :   0.7991 B( 73-O , 75-H ) :   0.9339 B( 76-O , 77-H ) :   0.8440 
B( 76-O , 78-H ) :   0.9352 B( 79-O , 80-H ) :   0.8985 B( 79-O , 81-H ) :   0.8878 
B( 82-O , 83-H ) :   0.8906 B( 82-O , 84-H ) :   0.9186 B( 85-O , 86-H ) :   0.9373 
B( 85-O , 87-H ) :   0.9126 B( 88-O , 89-H ) :   0.9079 B( 88-O , 90-H ) :   0.9379 
B( 91-O , 92-H ) :   0.9150 B( 91-O , 93-H ) :   0.9629 B( 94-O , 95-H ) :   0.9593 
B( 94-O , 96-H ) :   0.9771 B( 97-O , 98-H ) :   0.9355 B( 97-O , 99-H ) :   0.9179 
B(100-O ,101-H ) :   0.8352 B(100-O ,102-H ) :   0.9032 B(103-O ,104-H ) :   0.9167 
B(103-O ,105-H ) :   0.7968 

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

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

Total SCF time: 0 days 0 hours 11 min 40 sec 

Total time                  ....     700.165 sec
Sum of individual times     ....     681.573 sec  ( 97.3%)

Fock matrix formation       ....     611.005 sec  ( 87.3%)
  Split-RI-J                ....      49.471 sec  (  8.1% of F)
  Chain of spheres X        ....     517.509 sec  ( 84.7% of F)
  XC integration            ....      35.204 sec  (  5.8% of F)
    Basis function eval.    ....       6.652 sec  ( 18.9% of XC)
    Density eval.           ....      14.515 sec  ( 41.2% of XC)
    XC-Functional eval.     ....       0.309 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.514 sec  ( 24.2% of XC)
Diagonalization             ....      11.058 sec  (  1.6%)
Density matrix formation    ....       2.144 sec  (  0.3%)
Population analysis         ....       3.504 sec  (  0.5%)
Initial guess               ....       5.820 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      11.978 sec  (  1.7%)
SOSCF solution              ....      13.475 sec  (  1.9%)
Grid generation             ....      22.589 sec  (  3.2%)

Maximum memory used throughout the entire SCF-calculation: 1101.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2757.799783370075
-------------------------   --------------------



           ************************************************************
           *        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                  ...  586
Basis set dimensions             ... 2636
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 25.4 sec)
RI-J gradient            (SHARK) ... done ( 11.1 sec)
COSX-gradient                    ... done (127.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1440 FIXED CARTESIAN COORDINATES
   1   C   :   -0.013668996    0.037912194   -0.005657773
   2   H   :    0.025866199   -0.000501892   -0.003100254
   3   H   :   -0.000597810    0.007046248    0.008705891
   4   C   :   -0.012066735   -0.011905131   -0.040479835
   5   H   :    0.005737852    0.038141998    0.019968431
   6   H   :    0.007031302   -0.032218930    0.006285609
   7   C   :   -0.039109344    0.012044366    0.010780429
   8   H   :    0.021832546    0.006695447    0.013390346
   9   H   :   -0.009459450   -0.014328953   -0.001164185
  10   C   :    0.013774649    0.005042289   -0.017772149
  11   H   :    0.006063504   -0.006448644    0.005741140
  12   H   :    0.001151462    0.001104738   -0.009012004
  13   O   :   -0.005784284   -0.018486616    0.014612434
  14   H   :   -0.016234383    0.015405038   -0.000146757
  15   O   :    0.010747909   -0.018319439   -0.008595693
  16   H   :    0.005547072   -0.012998666    0.003762683
  17   O   :    0.016599054    0.028205122   -0.002859276
  18   H   :   -0.002290581   -0.006017741    0.011518398
  19   H   :   -0.008222591   -0.019981172   -0.002542384
  20   O   :   -0.002352341    0.004124423    0.035214052
  21   H   :    0.016485797   -0.007478017   -0.014448636
  22   H   :   -0.016051049   -0.002800012   -0.024529875
  23   O   :   -0.014811105   -0.001253575   -0.064858693
  24   H   :   -0.003937177    0.010506533   -0.005699233
  25   H   :    0.016722519   -0.004782632    0.068518075
  26   O   :   -0.002741894    0.010337843   -0.011216722
  27   H   :   -0.009138979   -0.007172033    0.002719942
  28   H   :    0.012241387   -0.011349710    0.000635898
  29   O   :    0.017550270   -0.023394349   -0.017301845
  30   H   :   -0.003204192   -0.001990459    0.025625534
  31   H   :   -0.008853532    0.016335007   -0.008739847
  32   O   :   -0.016296179   -0.001265054   -0.006319401
  33   H   :    0.015081058    0.010145293    0.002003635
  34   H   :    0.001224862   -0.008137682    0.004024712
  35   O   :    0.010257074    0.002497043   -0.017793951
  36   H   :    0.003651091   -0.004604501    0.010502613
  37   H   :   -0.007267092    0.005773392   -0.000382235
  38   O   :    0.011973303   -0.004906102    0.002273476
  39   H   :    0.003923486   -0.002201888   -0.015088489
  40   H   :   -0.003474179   -0.001737933    0.006797543
  41   O   :    0.002074413    0.024484759   -0.014994033
  42   H   :   -0.006605858    0.000292520   -0.002260766
  43   H   :   -0.009097545   -0.021686000    0.010545391
  44   O   :    0.013724562    0.054363366    0.002953141
  45   H   :   -0.007707271   -0.041128665   -0.007239260
  46   H   :   -0.009785376   -0.007879001    0.007057573
  47   O   :    0.007411120   -0.000523517   -0.049827093
  48   H   :    0.006775441   -0.006491742    0.008589991
  49   H   :   -0.015486280   -0.004295091    0.039436055
  50   O   :   -0.008921872   -0.011641765    0.019353194
  51   H   :    0.011968440    0.003230824    0.006190564
  52   H   :   -0.015141795    0.012768074   -0.026407280
  53   O   :    0.000255820    0.021482195    0.003867051
  54   H   :    0.003127892   -0.001628420    0.005585073
  55   H   :    0.007020690   -0.020595605   -0.006425186
  56   O   :   -0.035981161    0.000207561   -0.001282176
  57   H   :    0.031647490    0.011968936   -0.005993571
  58   H   :    0.003088820   -0.008254177    0.002788062
  59   O   :   -0.001401030    0.009662736   -0.009326896
  60   H   :    0.011081690    0.000763701    0.004427938
  61   H   :   -0.007048484   -0.017102061    0.007950079
  62   O   :    0.026842352   -0.026721685    0.005109604
  63   H   :   -0.000181914    0.004876653    0.002021321
  64   H   :   -0.015044496    0.015567537   -0.004416319
  65   O   :    0.009798038    0.014831341    0.022628857
  66   H   :   -0.011587381    0.009666116   -0.012691940
  67   H   :   -0.008757946   -0.007590157   -0.004769429
  68   O   :    0.017367441    0.000265702    0.012259634
  69   H   :   -0.031784479   -0.025115184    0.011316640
  70   H   :   -0.000909364    0.023056283   -0.019746929
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 350   Q   :    0.016733071    0.291490766   -0.077427147
 351   Q   :   -0.178881751   -0.177981441   -0.122405388
 352   Q   :    0.156320738   -0.112052354    0.210960629
 353   Q   :    0.172457328    0.136614326   -0.185611959
 354   Q   :    0.018550154    0.064394312    0.296498146
 355   Q   :   -0.193387352   -0.198272496   -0.117717666
 356   Q   :   -0.293146098   -0.010439449    0.015849798
 357   Q   :    0.185800127   -0.149889057    0.209610176
 358   Q   :    0.108816287    0.168770777   -0.222175813
 359   Q   :    0.087266680    0.056211610    0.240706893
 360   Q   :    0.195785084   -0.039528850   -0.263413267
 361   Q   :   -0.272949605   -0.021903199    0.024582199
 362   Q   :    0.228681599   -0.145405233    0.077751965
 363   Q   :   -0.037617989    0.108248087   -0.254583639
 364   Q   :   -0.192807143    0.036102378    0.171753952
 365   Q   :    0.027009389   -0.267705038   -0.033789896
 366   Q   :   -0.050380723    0.133887985    0.216501995
 367   Q   :    0.046573303    0.146352213   -0.189894640
 368   Q   :   -0.102832612   -0.204265680    0.166949997
 369   Q   :   -0.024505189    0.276815894    0.042187369
 370   Q   :    0.137357846   -0.081039334   -0.208062616
 371   Q   :   -0.012065110   -0.188303379   -0.196232817
 372   Q   :    0.189851717    0.220479034    0.028129367
 373   Q   :   -0.175962061   -0.034603321    0.164443050
 374   Q   :    0.241840966    0.151548777    0.041780367
 375   Q   :    0.002675186   -0.260272457   -0.104852985
 376   Q   :   -0.240970062    0.098964936    0.060687320
 377   Q   :    0.121894296   -0.205604635   -0.151645145
 378   Q   :   -0.059509057    0.254032210   -0.080300314
 379   Q   :   -0.071196744   -0.052371838    0.235265639
 380   Q   :    0.187183395    0.146467144    0.194265565
 381   Q   :   -0.069824896   -0.253158268    0.033494980
 382   Q   :   -0.103957891    0.108936774   -0.214483552
 383   Q   :    0.083132525    0.207612067    0.094420542
 384   Q   :   -0.053679489   -0.234205273    0.113117910
 385   Q   :   -0.029222474    0.010564570   -0.202209861
 386   Q   :   -0.105830493    0.033144888   -0.283363824
 387   Q   :    0.066818752   -0.299777012    0.080284315
 388   Q   :    0.037037959    0.256404791    0.207911984
 389   Q   :   -0.251577688   -0.120826755    0.089336342
 390   Q   :    0.133738056    0.181986767    0.173284617
 391   Q   :    0.118328589   -0.053293309   -0.249181075
 392   Q   :   -0.256570870   -0.118415236   -0.041567813
 393   Q   :    0.196898924   -0.113255341    0.156901317
 394   Q   :    0.052654390    0.247739842   -0.111783036
 395   Q   :   -0.065456902   -0.233438470    0.171373045
 396   Q   :    0.227531066    0.096989001   -0.076134245
 397   Q   :   -0.168707256    0.130007392   -0.091080599
 398   Q   :    0.260570831   -0.021397720   -0.079729084
 399   Q   :   -0.176968620    0.159863559   -0.150512629
 400   Q   :   -0.077253891   -0.143074077    0.219609779
 401   Q   :    0.242604272   -0.019532523    0.168915823
 402   Q   :   -0.232981127   -0.075769504    0.046076915
 403   Q   :   -0.007135509    0.095630694   -0.203202134
 404   Q   :    0.257215385    0.027655973   -0.179826827
 405   Q   :   -0.256261400    0.008939911   -0.114682405
 406   Q   :    0.001049973   -0.033320058    0.284168006
 407   Q   :    0.007099040   -0.255686350   -0.108749311
 408   Q   :   -0.024551589    0.057509243    0.284298525
 409   Q   :    0.013894449    0.194282443   -0.174488695
 410   Q   :    0.196859184   -0.033298891   -0.219407337
 411   Q   :   -0.025451135   -0.249178686    0.173099116
 412   Q   :   -0.172272859    0.278979033    0.048384074
 413   Q   :   -0.121926225    0.021136451    0.318391078
 414   Q   :    0.066352054   -0.280646544   -0.124220364
 415   Q   :    0.049678760    0.269266653   -0.199037750
 416   Q   :    0.250472400    0.111491209    0.103394051
 417   Q   :   -0.256583260    0.059813213    0.100998391
 418   Q   :   -0.003119257   -0.172644303   -0.201787164
 419   Q   :   -0.191619959    0.018060960    0.202203781
 420   Q   :   -0.054844316    0.051972088   -0.306938124
 421   Q   :    0.252562072   -0.064301020    0.104048420
 422   Q   :    0.082977123   -0.274900045   -0.117548126
 423   Q   :    0.080790245    0.079042746    0.305820606
 424   Q   :   -0.160042146    0.189216753   -0.188242022
 425   Q   :    0.013264413    0.203121566    0.200087926
 426   Q   :    0.172683153   -0.245124707    0.012080302
 427   Q   :   -0.179475201    0.042293225   -0.200305400
 428   Q   :   -0.029208465    0.023459286    0.310476281
 429   Q   :    0.062718866   -0.245918660   -0.156647677
 430   Q   :   -0.026588571    0.217349796   -0.148535837
 431   Q   :    0.123064537    0.147499825    0.246847610
 432   Q   :    0.183710657   -0.123824863   -0.207779772
 433   Q   :   -0.311532148   -0.016789030   -0.044075437
 434   Q   :    0.169812079   -0.092404889    0.193279444
 435   Q   :   -0.219005634    0.186884721    0.032373649
 436   Q   :    0.057171474   -0.080392224   -0.234313483
 437   Q   :   -0.157732323   -0.226344151    0.110926311
 438   Q   :    0.052246002    0.022567443   -0.266937232
 439   Q   :    0.087740680    0.198985949    0.148511791
 440   Q   :   -0.167926339   -0.166053476    0.012781333
 441   Q   :    0.214744529    0.055058747    0.196320283
 442   Q   :   -0.037200281    0.117164141   -0.213029793
 443   Q   :   -0.042955465    0.126185181    0.222590768
 444   Q   :    0.274370508   -0.036710466   -0.122440772
 445   Q   :   -0.230896105   -0.087705498   -0.102948572
 446   Q   :    0.296428717    0.026558597   -0.113696003
 447   Q   :   -0.063702294   -0.056596672    0.276689662
 448   Q   :   -0.229630973    0.028058881   -0.168750383
 449   Q   :    0.125257803   -0.201120854    0.192895778
 450   Q   :    0.012943695   -0.018260439   -0.253701070
 451   Q   :   -0.139144869    0.217464907    0.061248056
 452   Q   :   -0.119509255    0.243603678   -0.056056127
 453   Q   :    0.247853546   -0.091076745   -0.161464380
 454   Q   :   -0.121855439   -0.149428443    0.203164702
 455   Q   :   -0.015460979   -0.172174281   -0.182120475
 456   Q   :    0.194139042    0.130907981    0.100978485
 457   Q   :   -0.186309514    0.056414663    0.075459251
 458   Q   :   -0.118478417    0.039967132    0.265629915
 459   Q   :   -0.060993046    0.127983575   -0.237451756
 460   Q   :    0.175166807   -0.153918328   -0.024572341
 461   Q   :    0.004763440    0.280539129   -0.133506660
 462   Q   :   -0.233034460   -0.052012879    0.188547987
 463   Q   :    0.233467906   -0.216082737   -0.051506535
 464   Q   :   -0.079724217   -0.276262894   -0.144020689
 465   Q   :   -0.199910666    0.206735342    0.057682347
 466   Q   :    0.278418690    0.065395591    0.091960601
 467   Q   :    0.032059920    0.197410188    0.171004731
 468   Q   :   -0.171120683   -0.206013084    0.000002416
 469   Q   :    0.131178645    0.010032621   -0.174481108
 470   Q   :    0.159522887   -0.046422323    0.217182359
 471   Q   :   -0.167427197   -0.173841078   -0.143418588
 472   Q   :    0.004138927    0.214167037   -0.080378952
 473   Q   :   -0.210803833    0.097112644   -0.171468094
 474   Q   :    0.218024458   -0.144717794   -0.067274517
 475   Q   :   -0.015327044    0.043612626    0.236804806
 476   Q   :    0.095222626    0.146905289    0.256324963
 477   Q   :    0.146708660   -0.162266274   -0.145440397
 478   Q   :   -0.238996826    0.020741207   -0.109096523
 479   Q   :    0.038297099   -0.258985584    0.087937703
 480   Q   :    0.065832808    0.214624659    0.136762179
 481   Q   :   -0.105225908    0.042565472   -0.225916800
 482   Q   :   -0.006440651    0.270756817    0.023268695
 483   Q   :    0.162797631   -0.132973653   -0.139564575
 484   Q   :   -0.159495296   -0.133917925    0.123005896
 485   Q   :    0.009860410    0.050032599   -0.254798610
 486   Q   :   -0.155430725   -0.120334344    0.135813745
 487   Q   :    0.142545310    0.079340987    0.113365183
 488   Q   :    0.251034354    0.083602383   -0.146900539
 489   Q   :   -0.047460659    0.133956725    0.262466296
 490   Q   :   -0.208403910   -0.221935389   -0.105258433
 491   Q   :    0.262925047   -0.116585349    0.134083517
 492   Q   :    0.011629332    0.099668994   -0.250527810
 493   Q   :   -0.262219099    0.015408918    0.115701194
 494   Q   :    0.064904306    0.204477409    0.201495422
 495   Q   :    0.211168819   -0.175229798   -0.086264535
 496   Q   :   -0.275853037   -0.037264126   -0.117640750
 497   Q   :    0.201047154   -0.169733449    0.004299416
 498   Q   :   -0.015638929    0.269976888    0.009130488
 499   Q   :   -0.184249187   -0.104999957   -0.014532162
 500   Q   :    0.041645534    0.216671919    0.175859579
 501   Q   :   -0.053405946   -0.281343854    0.090429364
 502   Q   :    0.013933373    0.059705274   -0.272452205
 503   Q   :    0.213714168    0.055416875    0.166131200
 504   Q   :   -0.042797847    0.089124969   -0.231380350
 505   Q   :   -0.160385645   -0.144182306    0.064141094
 506   Q   :    0.254224352    0.127530104    0.030812227
 507   Q   :   -0.073371579   -0.165970975   -0.204041613
 508   Q   :   -0.184275222    0.042011702    0.173815657
 509   Q   :   -0.046998572   -0.214307389   -0.232588700
 510   Q   :   -0.234843038    0.173352693    0.101866325
 511   Q   :    0.273775451    0.039748926    0.117587937
 512   Q   :    0.055208241   -0.291191523   -0.017458277
 513   Q   :   -0.278266335    0.109159773    0.054534676
 514   Q   :    0.222204671    0.183434958   -0.039304184
 515   Q   :   -0.123038038   -0.062399249   -0.238516576
 516   Q   :   -0.067685044   -0.069006321    0.256817493
 517   Q   :    0.194272712    0.127863059   -0.007496803
 518   Q   :   -0.195520402    0.140111126   -0.027403236
 519   Q   :    0.264860508    0.051764760   -0.140840927
 520   Q   :   -0.060497852   -0.181888683    0.175271307
 521   Q   :    0.211357963    0.088654077   -0.113091079
 522   Q   :   -0.225255587    0.109167845    0.067640646
 523   Q   :    0.015311100   -0.202982271    0.054352740
 524   Q   :    0.123850371   -0.013612339    0.264941864
 525   Q   :    0.180657499    0.002544775   -0.237691388
 526   Q   :   -0.306373281    0.009632336   -0.029335083
 527   Q   :   -0.146987674    0.108578526    0.195416660
 528   Q   :    0.084181261   -0.283537702   -0.018836460
 529   Q   :    0.062499531    0.161845311   -0.183593862
 530   Q   :   -0.206275058    0.162692729    0.056580480
 531   Q   :    0.196311487    0.037713428   -0.156169915
 532   Q   :   -0.009085949   -0.207608359    0.108407694
 533   Q   :   -0.001448115   -0.257663850   -0.064318202
 534   Q   :    0.192453450    0.190605252   -0.128867674
 535   Q   :   -0.179158511    0.074288259    0.191870743
 536   Q   :    0.159079490   -0.215111467    0.097613955
 537   Q   :   -0.115740977    0.054986823   -0.214970530
 538   Q   :   -0.046066925    0.171050873    0.129204019
 539   Q   :    0.187703524   -0.070605728   -0.239691962
 540   Q   :   -0.231053410   -0.105412798    0.067182030
 541   Q   :    0.054322182    0.172363469    0.171965614
 542   Q   :   -0.056902100   -0.301109590   -0.038455610
 543   Q   :   -0.189673232    0.240267762    0.043852465
 544   Q   :    0.254214200    0.059071071   -0.004475945
 545   Q   :    0.041630002    0.022075163   -0.283436108
 546   Q   :    0.117959483   -0.196197177    0.173426794
 547   Q   :   -0.163405309    0.163850554    0.112456851
 548   Q   :    0.262317386   -0.090768818    0.105482626
 549   Q   :   -0.015715403    0.166545770   -0.264464722
 550   Q   :   -0.244621557   -0.070259592    0.161687734
 551   Q   :   -0.072995906   -0.043677623    0.218384048
 552   Q   :   -0.134789589   -0.020528686   -0.235971192
 553   Q   :    0.207773570    0.053557681    0.017857649
 554   Q   :   -0.255010975   -0.020436943   -0.128446650
 555   Q   :    0.069813813   -0.185929583    0.241436664
 556   Q   :    0.195459290    0.207288838   -0.107577911
 557   Q   :   -0.156120690   -0.022906585   -0.233099382
 558   Q   :    0.238510604    0.151916691    0.046215394
 559   Q   :   -0.086506778   -0.120693764    0.186080455
 560   Q   :    0.187680401   -0.199674430   -0.065116438
 561   Q   :   -0.297873816   -0.015580252   -0.054299023
 562   Q   :    0.102470980    0.215954851    0.128893406
 563   Q   :    0.260048188    0.123384545   -0.093916946
 564   Q   :   -0.055671843   -0.272664349    0.098147335
 565   Q   :   -0.202983374    0.141291339   -0.005228449
 566   Q   :   -0.046300936   -0.210412581   -0.194034212
 567   Q   :   -0.174388210    0.218583390    0.114309051
 568   Q   :    0.217034405   -0.009209730    0.086911170
 569   Q   :   -0.093012783    0.271420387   -0.096263976
 570   Q   :    0.146022790   -0.051372942    0.214167725
 571   Q   :   -0.054763251   -0.210188417   -0.123181936
 572   Q   :    0.200894046   -0.210976413    0.105076857
 573   Q   :   -0.281865312   -0.094519900   -0.046634397
 574   Q   :    0.094656070    0.306250032   -0.076111774
 575   Q   :    0.234649057    0.036986607    0.141616915
 576   Q   :   -0.236188674    0.102966257    0.036154861
 577   Q   :    0.010526855   -0.139759743   -0.175030970
 578   Q   :    0.257179883    0.010110452    0.119525222
 579   Q   :   -0.046287085   -0.015841330   -0.264378598
 580   Q   :   -0.213871533   -0.005008427    0.149291017
 581   Q   :   -0.099385837   -0.236747532    0.119380386
 582   Q   :    0.242918421    0.013307306   -0.129605931
 583   Q   :   -0.149337820    0.212360956    0.017431018
 584   Q   :    0.145682315    0.166675030    0.169017782
 585   Q   :    0.087120102   -0.192110402   -0.150839361
 586   Q   :   -0.226939147    0.029663780   -0.011507085

Difference to translation invariance:
           :   -0.0001530810    0.0002237414   -0.0003588173

Difference to rotation invariance:
           :   -0.0141845544    0.0064725721    0.0105964562

Norm of the cartesian gradient     ...    6.1320383421
RMS gradient                       ...    0.1462498490
MAX gradient                       ...    0.3183910779

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

Total SCF gradient time            ...      203.777 sec

One electron gradient       ....      25.410 sec  ( 12.5%)
RI-J Coulomb gradient       ....      11.101 sec  (  5.4%)
COSX gradient               ....     127.169 sec  ( 62.4%)
XC gradient                 ....      16.491 sec  (  8.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 802.3 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                                         ... final089.orca.gbw
Electron density                                ... final089.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (23.123440, 20.506072 20.606854)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.29768      -2.06226       1.13822
Nuclear contribution   :      6.88797      -7.07227      -0.31121
                        -----------------------------------------
Total Dipole Moment    :      7.18565      -9.13453       0.82701
                        -----------------------------------------
Magnitude (a.u.)       :     11.65149
Magnitude (Debye)      :     29.61574



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002005     0.001484     0.001286 
Rotational constants in MHz :    60.115979    44.488959    38.552601 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -4.879958    -9.701321    -4.222278 
x,y,z [Debye]:   -12.403867   -24.658798   -10.732179 

 

Timings for individual modules:

Sum of individual times         ...      926.397 sec (=  15.440 min)
GTO integral calculation        ...       13.290 sec (=   0.222 min)   1.4 %
SCF iterations                  ...      704.755 sec (=  11.746 min)  76.1 %
SCF Gradient evaluation         ...      208.352 sec (=   3.473 min)  22.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 34 seconds 287 msec
